Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556635/Gau-28526.inp" -scrdir="/scratch/webmo-13362/556635/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28527. 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). 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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; ----------------------------------------------------------- C9H11N2(+1) alpha-aminonitrile protonated at amino 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 5 A7 4 D6 0 H 5 B9 6 A8 7 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 14 B16 13 A15 1 D14 0 C 13 B17 1 A16 2 D15 0 N 18 B18 13 A17 1 D16 0 H 13 B19 1 A18 2 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.52076 B2 1.40426 B3 1.39918 B4 1.39767 B5 1.39864 B6 1.40521 B7 1.08712 B8 1.08704 B9 1.08668 B10 1.08714 B11 1.08784 B12 1.54159 B13 1.48226 B14 1.02577 B15 1.02642 B16 1.07 B17 1.47917 B18 1.16211 B19 1.09806 B20 1.10182 B21 1.09231 A1 122.70395 A2 120.80468 A3 120.34113 A4 119.43817 A5 118.27953 A6 119.39579 A7 120.207 A8 120.42421 A9 120.02154 A10 118.92804 A11 116.48557 A12 109.2706 A13 108.79145 A14 107.65822 A15 109.47122 A16 111.55621 A17 178.03368 A18 109.76675 A19 111.15927 A20 108.81725 D1 -176.28004 D2 0.40608 D3 0.01343 D4 -0.1148 D5 179.63762 D6 -179.50969 D7 178.84252 D8 -179.967 D9 -178.82856 D10 -54.11613 D11 -176.90115 D12 -166.35561 D13 -53.44375 D14 73.64439 D15 -57.17749 D16 98.08006 D17 59.97637 D18 68.09036 D19 -175.91748 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5208 estimate D2E/DX2 ! ! R2 R(1,13) 1.5416 estimate D2E/DX2 ! ! R3 R(1,21) 1.1018 estimate D2E/DX2 ! ! R4 R(1,22) 1.0923 estimate D2E/DX2 ! ! R5 R(2,3) 1.4043 estimate D2E/DX2 ! ! R6 R(2,7) 1.4052 estimate D2E/DX2 ! ! R7 R(3,4) 1.3992 estimate D2E/DX2 ! ! R8 R(3,12) 1.0878 estimate D2E/DX2 ! ! R9 R(4,5) 1.3977 estimate D2E/DX2 ! ! R10 R(4,11) 1.0871 estimate D2E/DX2 ! ! R11 R(5,6) 1.3986 estimate D2E/DX2 ! ! R12 R(5,10) 1.0867 estimate D2E/DX2 ! ! R13 R(6,7) 1.3985 estimate D2E/DX2 ! ! R14 R(6,9) 1.087 estimate D2E/DX2 ! ! R15 R(7,8) 1.0871 estimate D2E/DX2 ! ! R16 R(13,14) 1.4823 estimate D2E/DX2 ! ! R17 R(13,18) 1.4792 estimate D2E/DX2 ! ! R18 R(13,20) 1.0981 estimate D2E/DX2 ! ! R19 R(14,15) 1.0258 estimate D2E/DX2 ! ! R20 R(14,16) 1.0264 estimate D2E/DX2 ! ! R21 R(14,17) 1.07 estimate D2E/DX2 ! ! R22 R(18,19) 1.1621 estimate D2E/DX2 ! ! A1 A(2,1,13) 116.4856 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.1593 estimate D2E/DX2 ! ! A3 A(2,1,22) 108.8173 estimate D2E/DX2 ! ! A4 A(13,1,21) 106.4928 estimate D2E/DX2 ! ! A5 A(13,1,22) 107.6144 estimate D2E/DX2 ! ! A6 A(21,1,22) 105.6898 estimate D2E/DX2 ! ! A7 A(1,2,3) 122.704 estimate D2E/DX2 ! ! A8 A(1,2,7) 118.9079 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.2795 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.8047 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.2628 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.928 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3411 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.6373 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.0215 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4382 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.1362 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.4242 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0906 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.207 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.6914 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0387 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.3958 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.565 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.2706 estimate D2E/DX2 ! ! A26 A(1,13,18) 111.5562 estimate D2E/DX2 ! ! A27 A(1,13,20) 109.7667 estimate D2E/DX2 ! ! A28 A(14,13,18) 108.3031 estimate D2E/DX2 ! ! A29 A(14,13,20) 111.9506 estimate D2E/DX2 ! ! A30 A(18,13,20) 105.9736 estimate D2E/DX2 ! ! A31 A(13,14,15) 108.7915 estimate D2E/DX2 ! ! A32 A(13,14,16) 107.6582 estimate D2E/DX2 ! ! A33 A(13,14,17) 109.4712 estimate D2E/DX2 ! ! A34 A(15,14,16) 104.6838 estimate D2E/DX2 ! ! A35 A(15,14,17) 109.81 estimate D2E/DX2 ! ! A36 A(16,14,17) 116.1456 estimate D2E/DX2 ! ! A37 L(13,18,19,4,-1) 178.6606 estimate D2E/DX2 ! ! A38 L(13,18,19,4,-2) 178.4977 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -54.1161 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 129.7417 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 68.0904 estimate D2E/DX2 ! ! D4 D(21,1,2,7) -108.0518 estimate D2E/DX2 ! ! D5 D(22,1,2,3) -175.9175 estimate D2E/DX2 ! ! D6 D(22,1,2,7) 7.9403 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -176.9012 estimate D2E/DX2 ! ! D8 D(2,1,13,18) -57.1775 estimate D2E/DX2 ! ! D9 D(2,1,13,20) 59.9764 estimate D2E/DX2 ! ! D10 D(21,1,13,14) 58.4797 estimate D2E/DX2 ! ! D11 D(21,1,13,18) 178.2034 estimate D2E/DX2 ! ! D12 D(21,1,13,20) -64.6428 estimate D2E/DX2 ! ! D13 D(22,1,13,14) -54.4692 estimate D2E/DX2 ! ! D14 D(22,1,13,18) 65.2545 estimate D2E/DX2 ! ! D15 D(22,1,13,20) -177.5917 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -176.28 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 2.9444 estimate D2E/DX2 ! ! D18 D(7,2,3,4) -0.1148 estimate D2E/DX2 ! ! D19 D(7,2,3,12) 179.1096 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 175.7158 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -4.0483 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.5982 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.6376 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.4061 estimate D2E/DX2 ! ! D25 D(2,3,4,11) -179.6134 estimate D2E/DX2 ! ! D26 D(12,3,4,5) -178.8286 estimate D2E/DX2 ! ! D27 D(12,3,4,11) 1.1519 estimate D2E/DX2 ! ! D28 D(3,4,5,6) 0.0134 estimate D2E/DX2 ! ! D29 D(3,4,5,10) -179.5492 estimate D2E/DX2 ! ! D30 D(11,4,5,6) -179.967 estimate D2E/DX2 ! ! D31 D(11,4,5,10) 0.4703 estimate D2E/DX2 ! ! D32 D(4,5,6,7) -0.7189 estimate D2E/DX2 ! ! D33 D(4,5,6,9) -179.5097 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 178.8425 estimate D2E/DX2 ! ! D35 D(10,5,6,9) 0.0517 estimate D2E/DX2 ! ! D36 D(5,6,7,2) 1.0232 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -179.213 estimate D2E/DX2 ! ! D38 D(9,6,7,2) 179.8203 estimate D2E/DX2 ! ! D39 D(9,6,7,8) -0.4159 estimate D2E/DX2 ! ! D40 D(1,13,14,15) -166.3556 estimate D2E/DX2 ! ! D41 D(1,13,14,16) -53.4438 estimate D2E/DX2 ! ! D42 D(1,13,14,17) 73.6444 estimate D2E/DX2 ! ! D43 D(18,13,14,15) 71.9352 estimate D2E/DX2 ! ! D44 D(18,13,14,16) -175.153 estimate D2E/DX2 ! ! D45 D(18,13,14,17) -48.0648 estimate D2E/DX2 ! ! D46 D(20,13,14,15) -44.541 estimate D2E/DX2 ! ! D47 D(20,13,14,16) 68.3708 estimate D2E/DX2 ! ! D48 D(20,13,14,17) -164.541 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= 118 maximum allowed number of steps= 132. 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 1.520756 3 6 0 1.181647 0.000000 2.279475 4 6 0 1.136643 -0.077971 3.675754 5 6 0 -0.090606 -0.165924 4.338782 6 6 0 -1.274805 -0.175680 3.594627 7 6 0 -1.227332 -0.082763 2.200039 8 1 0 -2.153565 -0.078203 1.630916 9 1 0 -2.236488 -0.235656 4.097842 10 1 0 -0.122002 -0.218947 5.423716 11 1 0 2.062950 -0.070173 4.244763 12 1 0 2.149961 0.048264 1.786090 13 6 0 0.808761 1.117921 -0.687508 14 7 0 0.638895 1.012168 -2.156200 15 1 0 1.345400 1.598539 -2.613613 16 1 0 0.880620 0.052730 -2.429301 17 1 0 -0.340681 1.346857 -2.426965 18 6 0 0.352137 2.459099 -0.262454 19 7 0 0.023456 3.513987 0.097665 20 1 0 1.863638 1.049618 -0.390339 21 1 0 0.383418 -0.953319 -0.397714 22 1 0 -1.031306 0.073609 -0.352326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520756 0.000000 3 C 2.567547 1.404260 0.000000 4 C 3.848273 2.437633 1.399178 0.000000 5 C 4.342899 2.824360 2.426294 1.397670 0.000000 6 C 3.818028 2.440683 2.791890 2.414790 1.398638 7 C 2.520588 1.405211 2.411709 2.786779 2.423486 8 H 2.702563 2.157798 3.398586 3.873866 3.405295 9 H 4.674369 3.420349 3.878871 3.403093 2.160492 10 H 5.429505 3.911000 3.410820 2.158572 1.086683 11 H 4.720031 3.417733 2.154988 1.087141 2.157733 12 H 2.795492 2.166809 1.087837 2.147924 3.403271 13 C 1.541593 2.603896 3.192457 4.536047 5.265046 14 N 2.466144 3.866869 4.581951 5.953809 6.641149 15 H 3.346102 4.632325 5.150190 6.512327 7.315138 16 H 2.584526 4.047372 4.718683 6.111818 6.840909 17 H 2.796470 4.185043 5.126606 6.438618 6.937318 18 C 2.498010 3.057942 3.632721 4.749911 5.315839 19 N 3.515422 3.791285 4.295324 5.190768 5.616211 20 H 2.174215 2.868297 2.948680 4.281716 5.259391 21 H 1.101818 2.176316 2.951835 4.233996 4.824840 22 H 1.092311 2.139496 3.439325 4.576943 4.790489 6 7 8 9 10 6 C 0.000000 7 C 1.398487 0.000000 8 H 2.153575 1.087120 0.000000 9 H 1.087040 2.154862 2.473336 0.000000 10 H 2.162497 3.410630 4.304926 2.495851 0.000000 11 H 3.402120 3.873888 4.960974 4.305130 2.487184 12 H 3.879430 3.405088 4.308179 4.966462 4.297155 13 C 4.934707 3.731654 3.947300 5.831405 6.324603 14 N 6.176183 4.863999 4.830009 6.995565 7.716847 15 H 6.968183 5.711126 5.750673 7.825460 8.369898 16 H 6.402010 5.088477 5.070383 7.239000 7.921423 17 H 6.280946 4.923324 4.667305 6.976499 8.008293 18 C 4.946320 3.875520 4.037486 5.742375 6.303116 19 N 5.246701 4.349833 4.471476 5.930310 6.505596 20 H 5.218346 4.188847 4.636310 6.213432 6.273377 21 H 4.392404 3.178160 3.364142 5.252520 5.889296 22 H 3.962307 2.564652 2.283804 4.620833 5.854493 11 12 13 14 15 11 H 0.000000 12 H 2.463061 0.000000 13 C 5.226074 3.010261 0.000000 14 N 6.646180 4.330597 1.482259 0.000000 15 H 7.094843 4.733715 2.056418 1.025772 0.000000 16 H 6.779095 4.402358 2.042948 1.026419 1.624659 17 H 7.231692 5.063543 2.097460 1.070000 1.714949 18 C 5.444180 3.638795 1.479167 2.400440 2.693526 19 N 5.848432 4.402730 2.640896 3.423123 3.573164 20 H 4.772612 2.412785 1.098063 2.149340 2.347942 21 H 5.015313 2.982086 2.134229 2.649656 3.513915 22 H 5.543312 3.833264 2.142144 2.631430 3.617673 16 17 18 19 20 16 H 0.000000 17 H 1.779423 0.000000 18 C 3.281026 2.530255 0.000000 19 N 4.370421 3.347059 1.162112 0.000000 20 H 2.473353 3.015828 2.070658 3.114086 0.000000 21 H 2.320924 3.151664 3.415241 4.509079 2.490555 22 H 2.823069 2.530267 2.759086 3.626460 3.055281 21 22 21 H 0.000000 22 H 1.748737 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.863794 -0.973202 0.444964 2 6 0 0.554016 -0.490232 0.181805 3 6 0 1.116204 -0.452424 -1.104454 4 6 0 2.450015 -0.073958 -1.292630 5 6 0 3.248852 0.265582 -0.197160 6 6 0 2.703875 0.223741 1.090255 7 6 0 1.366252 -0.140675 1.273913 8 1 0 0.947896 -0.157929 2.277163 9 1 0 3.311574 0.492960 1.950418 10 1 0 4.282237 0.566095 -0.347786 11 1 0 2.864051 -0.045229 -2.297431 12 1 0 0.520838 -0.730583 -1.971377 13 6 0 -1.984399 -0.288110 -0.362131 14 7 0 -3.296827 -0.823959 0.070874 15 1 0 -4.009537 -0.543890 -0.611632 16 1 0 -3.254771 -1.846938 -0.001787 17 1 0 -3.542767 -0.429438 1.034600 18 6 0 -1.988241 1.176051 -0.152011 19 7 0 -1.970955 2.330625 -0.020990 20 1 0 -1.813709 -0.438783 -1.436330 21 1 0 -0.957405 -2.054411 0.254632 22 1 0 -1.090608 -0.839151 1.505025 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2068735 0.6163517 0.5923370 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 555.3783022714 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.77D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 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= 9093243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 261. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1712 178. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 261. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 821 798. Error on total polarization charges = 0.00634 SCF Done: E(RB3LYP) = -458.901202124 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.50675 -14.37760 -10.32730 -10.26936 -10.23684 Alpha occ. eigenvalues -- -10.21802 -10.20280 -10.20122 -10.19964 -10.19909 Alpha occ. eigenvalues -- -10.19848 -1.05536 -0.94051 -0.87099 -0.83298 Alpha occ. eigenvalues -- -0.76593 -0.75255 -0.70256 -0.64613 -0.62566 Alpha occ. eigenvalues -- -0.61442 -0.58734 -0.57495 -0.52576 -0.51945 Alpha occ. eigenvalues -- -0.46861 -0.46707 -0.45968 -0.42696 -0.42516 Alpha occ. eigenvalues -- -0.40905 -0.39885 -0.37328 -0.37019 -0.36213 Alpha occ. eigenvalues -- -0.35554 -0.34847 -0.26000 -0.25846 Alpha virt. eigenvalues -- -0.03145 -0.01931 -0.01015 -0.00663 0.02940 Alpha virt. eigenvalues -- 0.05829 0.07176 0.07918 0.10853 0.11608 Alpha virt. eigenvalues -- 0.13567 0.14407 0.15466 0.15587 0.16475 Alpha virt. eigenvalues -- 0.17563 0.19358 0.20480 0.21541 0.23019 Alpha virt. eigenvalues -- 0.29747 0.29795 0.31162 0.32386 0.33530 Alpha virt. eigenvalues -- 0.44003 0.47460 0.47915 0.49522 0.52622 Alpha virt. eigenvalues -- 0.53439 0.54399 0.54909 0.55143 0.57058 Alpha virt. eigenvalues -- 0.57712 0.58846 0.59019 0.60270 0.61127 Alpha virt. eigenvalues -- 0.61648 0.63136 0.63896 0.65333 0.66810 Alpha virt. eigenvalues -- 0.68777 0.69412 0.72012 0.74191 0.75919 Alpha virt. eigenvalues -- 0.77957 0.78763 0.79827 0.80115 0.82419 Alpha virt. eigenvalues -- 0.83060 0.83826 0.84092 0.84991 0.87783 Alpha virt. eigenvalues -- 0.89374 0.90292 0.91068 0.92779 0.93502 Alpha virt. eigenvalues -- 0.94904 0.98041 1.00312 1.00893 1.06787 Alpha virt. eigenvalues -- 1.10304 1.13650 1.16196 1.16887 1.23035 Alpha virt. eigenvalues -- 1.24521 1.26693 1.35430 1.38733 1.39621 Alpha virt. eigenvalues -- 1.42522 1.43315 1.45067 1.47089 1.48138 Alpha virt. eigenvalues -- 1.49587 1.50545 1.53763 1.56899 1.60138 Alpha virt. eigenvalues -- 1.64222 1.73141 1.75582 1.76893 1.78314 Alpha virt. eigenvalues -- 1.80802 1.85601 1.87679 1.89069 1.90083 Alpha virt. eigenvalues -- 1.90788 1.93296 1.95429 1.96820 1.98318 Alpha virt. eigenvalues -- 2.00877 2.03113 2.06600 2.09927 2.12310 Alpha virt. eigenvalues -- 2.13111 2.15479 2.18030 2.20288 2.22901 Alpha virt. eigenvalues -- 2.27654 2.29293 2.30312 2.32645 2.36580 Alpha virt. eigenvalues -- 2.45356 2.46764 2.56891 2.56967 2.59023 Alpha virt. eigenvalues -- 2.64035 2.70511 2.72178 2.73053 2.73976 Alpha virt. eigenvalues -- 2.74840 2.77398 2.83150 2.88584 3.04631 Alpha virt. eigenvalues -- 3.17288 3.38739 3.71833 3.99564 4.07936 Alpha virt. eigenvalues -- 4.10244 4.10894 4.16408 4.30244 4.32862 Alpha virt. eigenvalues -- 4.41284 4.64536 4.68878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232906 0.348963 -0.072817 0.005853 0.000281 0.006756 2 C 0.348963 4.647823 0.534620 -0.018924 -0.033149 -0.024910 3 C -0.072817 0.534620 4.990620 0.526857 -0.037584 -0.046057 4 C 0.005853 -0.018924 0.526857 4.867089 0.545370 -0.028205 5 C 0.000281 -0.033149 -0.037584 0.545370 4.866168 0.544604 6 C 0.006756 -0.024910 -0.046057 -0.028205 0.544604 4.879236 7 C -0.045413 0.550985 -0.039245 -0.044330 -0.037172 0.524390 8 H -0.011231 -0.041578 0.005841 0.000280 0.004546 -0.041180 9 H -0.000173 0.003710 0.000728 0.004350 -0.041042 0.361558 10 H 0.000007 0.000647 0.004648 -0.040938 0.362918 -0.041281 11 H -0.000170 0.003345 -0.038000 0.361750 -0.040515 0.004390 12 H -0.007916 -0.048585 0.360217 -0.037145 0.004499 0.000379 13 C 0.319354 -0.031438 -0.001360 0.000133 0.000013 -0.000141 14 N -0.052988 0.001979 0.000095 0.000000 -0.000000 0.000001 15 H 0.003549 -0.000042 0.000000 -0.000000 0.000000 -0.000000 16 H -0.000374 0.000080 -0.000001 -0.000000 0.000000 -0.000000 17 H -0.001234 -0.000071 0.000005 0.000000 -0.000000 0.000000 18 C -0.053009 0.003542 -0.000700 -0.000077 -0.000005 -0.000049 19 N -0.002092 -0.001380 -0.000371 -0.000003 0.000003 -0.000001 20 H -0.030603 -0.003426 0.003150 -0.000041 0.000001 0.000006 21 H 0.359650 -0.017055 -0.002219 -0.000038 0.000038 -0.000163 22 H 0.363980 -0.029427 0.004104 -0.000110 -0.000004 0.000267 7 8 9 10 11 12 1 C -0.045413 -0.011231 -0.000173 0.000007 -0.000170 -0.007916 2 C 0.550985 -0.041578 0.003710 0.000647 0.003345 -0.048585 3 C -0.039245 0.005841 0.000728 0.004648 -0.038000 0.360217 4 C -0.044330 0.000280 0.004350 -0.040938 0.361750 -0.037145 5 C -0.037172 0.004546 -0.041042 0.362918 -0.040515 0.004499 6 C 0.524390 -0.041180 0.361558 -0.041281 0.004390 0.000379 7 C 4.956904 0.358364 -0.037836 0.004478 0.000760 0.005050 8 H 0.358364 0.567455 -0.005120 -0.000158 0.000015 -0.000156 9 H -0.037836 -0.005120 0.562987 -0.005019 -0.000169 0.000015 10 H 0.004478 -0.000158 -0.005019 0.564346 -0.005012 -0.000165 11 H 0.000760 0.000015 -0.000169 -0.005012 0.562222 -0.005109 12 H 0.005050 -0.000156 0.000015 -0.000165 -0.005109 0.568575 13 C 0.000168 0.000203 0.000001 -0.000000 -0.000000 0.000577 14 N -0.000056 -0.000012 -0.000000 -0.000000 -0.000000 -0.000045 15 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000006 16 H -0.000001 0.000001 0.000000 -0.000000 -0.000000 0.000005 17 H -0.000003 -0.000000 -0.000000 0.000000 0.000000 -0.000001 18 C 0.001609 0.000001 -0.000000 -0.000000 -0.000001 0.000336 19 N -0.000079 -0.000008 -0.000000 0.000000 -0.000000 0.000005 20 H 0.000031 -0.000002 0.000000 -0.000000 0.000003 0.002857 21 H -0.000390 0.000192 0.000003 -0.000000 -0.000001 0.001074 22 H -0.004005 0.006793 -0.000012 -0.000000 0.000002 -0.000023 13 14 15 16 17 18 1 C 0.319354 -0.052988 0.003549 -0.000374 -0.001234 -0.053009 2 C -0.031438 0.001979 -0.000042 0.000080 -0.000071 0.003542 3 C -0.001360 0.000095 0.000000 -0.000001 0.000005 -0.000700 4 C 0.000133 0.000000 -0.000000 -0.000000 0.000000 -0.000077 5 C 0.000013 -0.000000 0.000000 0.000000 -0.000000 -0.000005 6 C -0.000141 0.000001 -0.000000 -0.000000 0.000000 -0.000049 7 C 0.000168 -0.000056 0.000001 -0.000001 -0.000003 0.001609 8 H 0.000203 -0.000012 0.000000 0.000001 -0.000000 0.000001 9 H 0.000001 -0.000000 0.000000 0.000000 -0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 -0.000000 11 H -0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000001 12 H 0.000577 -0.000045 0.000006 0.000005 -0.000001 0.000336 13 C 5.185715 0.218819 -0.016118 -0.024202 -0.017121 0.246623 14 N 0.218819 6.734653 0.297011 0.296428 0.288421 -0.053385 15 H -0.016118 0.297011 0.275653 -0.012216 -0.009617 -0.000913 16 H -0.024202 0.296428 -0.012216 0.273974 -0.006216 0.004452 17 H -0.017121 0.288421 -0.009617 -0.006216 0.272895 -0.002129 18 C 0.246623 -0.053385 -0.000913 0.004452 -0.002129 4.635610 19 N -0.078343 -0.001577 0.000375 -0.000052 0.000654 0.859057 20 H 0.386585 -0.028980 -0.002296 -0.001177 0.002742 -0.045675 21 H -0.041984 -0.001394 -0.000153 0.005767 -0.000230 0.005686 22 H -0.030212 -0.003193 0.000007 -0.000504 0.003349 -0.010307 19 20 21 22 1 C -0.002092 -0.030603 0.359650 0.363980 2 C -0.001380 -0.003426 -0.017055 -0.029427 3 C -0.000371 0.003150 -0.002219 0.004104 4 C -0.000003 -0.000041 -0.000038 -0.000110 5 C 0.000003 0.000001 0.000038 -0.000004 6 C -0.000001 0.000006 -0.000163 0.000267 7 C -0.000079 0.000031 -0.000390 -0.004005 8 H -0.000008 -0.000002 0.000192 0.006793 9 H -0.000000 0.000000 0.000003 -0.000012 10 H 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000003 -0.000001 0.000002 12 H 0.000005 0.002857 0.001074 -0.000023 13 C -0.078343 0.386585 -0.041984 -0.030212 14 N -0.001577 -0.028980 -0.001394 -0.003193 15 H 0.000375 -0.002296 -0.000153 0.000007 16 H -0.000052 -0.001177 0.005767 -0.000504 17 H 0.000654 0.002742 -0.000230 0.003349 18 C 0.859057 -0.045675 0.005686 -0.010307 19 N 6.693449 -0.001412 -0.000029 -0.000117 20 H -0.001412 0.427157 -0.004231 0.004154 21 H -0.000029 -0.004231 0.508403 -0.029143 22 H -0.000117 0.004154 -0.029143 0.520512 Mulliken charges: 1 1 C -0.363280 2 C 0.154291 3 C -0.192530 4 C -0.141871 5 C -0.138971 6 C -0.139598 7 C -0.194207 8 H 0.155756 9 H 0.156018 10 H 0.155529 11 H 0.156493 12 H 0.155551 13 C -0.117271 14 N -0.695777 15 H 0.464752 16 H 0.464037 17 H 0.468557 18 C 0.409334 19 N -0.468079 20 H 0.291156 21 H 0.216221 22 H 0.203889 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056830 2 C 0.154291 3 C -0.036979 4 C 0.014623 5 C 0.016558 6 C 0.016420 7 C -0.038451 13 C 0.173885 14 N 0.701569 18 C 0.409334 19 N -0.468079 Electronic spatial extent (au): = 1999.8225 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.8466 Y= -7.5930 Z= -0.2664 Tot= 15.7940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6822 YY= -67.3010 ZZ= -53.1182 XY= 21.6784 XZ= 0.0312 YZ= 0.7275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 37.0183 YY= -25.6005 ZZ= -11.4177 XY= 21.6784 XZ= 0.0312 YZ= 0.7275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -186.0944 YYY= -43.7280 ZZZ= 0.2327 XYY= -16.0255 XXY= -49.3102 XXZ= -1.4240 XZZ= -11.3514 YZZ= -4.4278 YYZ= -0.6853 XYZ= 0.8125 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1052.4140 YYYY= -437.4595 ZZZZ= -303.6748 XXXY= 229.2725 XXXZ= -0.6161 YYYX= 105.8155 YYYZ= -1.0129 ZZZX= -5.1082 ZZZY= 4.4023 XXYY= -366.4941 XXZZ= -303.4579 YYZZ= -126.3755 XXYZ= 7.2250 YYXZ= 2.6360 ZZXY= 14.9143 N-N= 5.553783022714D+02 E-N=-2.161181954028D+03 KE= 4.542238171903D+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 -0.003917637 -0.005680014 -0.001317292 2 6 -0.000271727 -0.001314833 0.002480033 3 6 0.000470478 -0.000661743 -0.000703023 4 6 -0.000429019 0.000864261 -0.001753518 5 6 -0.000707382 0.000248293 -0.002417322 6 6 0.001668951 0.002044149 -0.000713024 7 6 0.001243303 0.000508947 -0.000057847 8 1 -0.000014854 -0.000396256 0.000126718 9 1 0.000419873 -0.000291218 -0.000451003 10 1 -0.000212647 -0.000536528 -0.000389793 11 1 -0.000327961 -0.000065833 -0.000687234 12 1 -0.000158717 -0.000204019 0.000101891 13 6 -0.005863648 0.010571615 0.032543264 14 7 -0.003269819 0.013374468 -0.003884525 15 1 -0.004438675 0.004765915 -0.006385141 16 1 -0.012801281 -0.002211209 -0.008185742 17 1 0.028567601 -0.018583178 -0.001721612 18 6 0.000927632 0.005363982 0.003140975 19 7 0.000867364 -0.006665041 -0.002744972 20 1 -0.000773294 -0.002518556 -0.010646058 21 1 0.001196451 0.001616973 0.003516666 22 1 -0.002174993 -0.000230173 0.000148560 ------------------------------------------------------------------- Cartesian Forces: Max 0.032543264 RMS 0.006970565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031520275 RMS 0.004855506 Search for a local minimum. Step number 1 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00491 0.00604 0.01409 0.02036 Eigenvalues --- 0.02062 0.02068 0.02091 0.02108 0.02108 Eigenvalues --- 0.02111 0.02114 0.03596 0.04494 0.04839 Eigenvalues --- 0.04839 0.05312 0.05322 0.05833 0.06333 Eigenvalues --- 0.08919 0.09843 0.13212 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16153 0.21987 0.21999 0.22000 Eigenvalues --- 0.23112 0.23450 0.24941 0.28378 0.30294 Eigenvalues --- 0.33482 0.33897 0.34312 0.34547 0.34665 Eigenvalues --- 0.35064 0.35145 0.35148 0.35157 0.35199 Eigenvalues --- 0.37230 0.41378 0.41464 0.43330 0.43430 Eigenvalues --- 0.45046 0.45441 0.45810 0.45919 1.26421 RFO step: Lambda=-1.20532730D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06308467 RMS(Int)= 0.00233051 Iteration 2 RMS(Cart)= 0.00393098 RMS(Int)= 0.00055558 Iteration 3 RMS(Cart)= 0.00001000 RMS(Int)= 0.00055551 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055551 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87381 -0.00446 0.00000 -0.01417 -0.01417 2.85964 R2 2.91319 0.00370 0.00000 0.01252 0.01252 2.92571 R3 2.08213 -0.00225 0.00000 -0.00650 -0.00650 2.07563 R4 2.06417 0.00199 0.00000 0.00558 0.00558 2.06974 R5 2.65367 -0.00238 0.00000 -0.00523 -0.00521 2.64845 R6 2.65546 -0.00325 0.00000 -0.00716 -0.00715 2.64832 R7 2.64406 -0.00365 0.00000 -0.00776 -0.00776 2.63630 R8 2.05571 -0.00019 0.00000 -0.00053 -0.00053 2.05518 R9 2.64121 -0.00084 0.00000 -0.00169 -0.00171 2.63951 R10 2.05440 -0.00063 0.00000 -0.00175 -0.00175 2.05265 R11 2.64304 -0.00190 0.00000 -0.00397 -0.00398 2.63906 R12 2.05353 -0.00036 0.00000 -0.00098 -0.00098 2.05255 R13 2.64276 -0.00290 0.00000 -0.00618 -0.00618 2.63658 R14 2.05421 -0.00057 0.00000 -0.00156 -0.00156 2.05264 R15 2.05436 -0.00006 0.00000 -0.00017 -0.00017 2.05419 R16 2.80106 0.01927 0.00000 0.05424 0.05424 2.85531 R17 2.79522 -0.00161 0.00000 -0.00450 -0.00450 2.79072 R18 2.07504 -0.00347 0.00000 -0.00989 -0.00989 2.06514 R19 1.93843 0.00251 0.00000 0.00562 0.00562 1.94405 R20 1.93965 0.00123 0.00000 0.00275 0.00275 1.94240 R21 2.02201 -0.03152 0.00000 -0.08201 -0.08201 1.94000 R22 2.19607 -0.00714 0.00000 -0.00560 -0.00560 2.19048 A1 2.03306 -0.00848 0.00000 -0.04143 -0.04164 1.99141 A2 1.94010 0.00027 0.00000 -0.01668 -0.01702 1.92308 A3 1.89922 0.00263 0.00000 0.01502 0.01538 1.91460 A4 1.85865 0.00356 0.00000 0.01070 0.00983 1.86848 A5 1.87823 0.00300 0.00000 0.02093 0.02099 1.89921 A6 1.84463 -0.00023 0.00000 0.01776 0.01756 1.86220 A7 2.14159 -0.00463 0.00000 -0.01719 -0.01732 2.12427 A8 2.07533 0.00191 0.00000 0.00780 0.00768 2.08302 A9 2.06437 0.00276 0.00000 0.01088 0.01084 2.07520 A10 2.10844 -0.00124 0.00000 -0.00530 -0.00527 2.10317 A11 2.09898 0.00064 0.00000 0.00277 0.00275 2.10173 A12 2.07569 0.00060 0.00000 0.00257 0.00256 2.07824 A13 2.10035 -0.00060 0.00000 -0.00224 -0.00224 2.09811 A14 2.08807 -0.00013 0.00000 -0.00138 -0.00138 2.08668 A15 2.09477 0.00073 0.00000 0.00362 0.00362 2.09839 A16 2.08459 0.00082 0.00000 0.00401 0.00399 2.08858 A17 2.09677 -0.00017 0.00000 -0.00060 -0.00059 2.09618 A18 2.10180 -0.00065 0.00000 -0.00338 -0.00337 2.09842 A19 2.09598 -0.00014 0.00000 -0.00028 -0.00031 2.09566 A20 2.09801 0.00026 0.00000 0.00136 0.00133 2.09933 A21 2.08901 -0.00011 0.00000 -0.00081 -0.00084 2.08817 A22 2.11252 -0.00159 0.00000 -0.00693 -0.00691 2.10562 A23 2.08385 0.00095 0.00000 0.00436 0.00434 2.08819 A24 2.08680 0.00065 0.00000 0.00259 0.00257 2.08938 A25 1.90713 0.00534 0.00000 0.02158 0.02120 1.92833 A26 1.94702 -0.00227 0.00000 0.01043 0.00964 1.95666 A27 1.91579 0.00281 0.00000 0.01773 0.01731 1.93311 A28 1.89025 0.00133 0.00000 0.01996 0.01955 1.90980 A29 1.95391 -0.00987 0.00000 -0.09485 -0.09461 1.85930 A30 1.84959 0.00231 0.00000 0.02392 0.02372 1.87331 A31 1.89877 0.00686 0.00000 0.05584 0.05329 1.95206 A32 1.87899 0.00972 0.00000 0.05380 0.05212 1.93111 A33 1.91063 0.00983 0.00000 0.04244 0.04194 1.95258 A34 1.82708 -0.00198 0.00000 0.02173 0.01809 1.84517 A35 1.91655 -0.00797 0.00000 -0.04230 -0.04359 1.87295 A36 2.02712 -0.01555 0.00000 -0.12170 -0.12131 1.90581 A37 3.11822 0.00121 0.00000 0.02010 0.02010 3.13832 A38 3.11537 0.00244 0.00000 0.04036 0.04036 3.15573 D1 -0.94450 0.00034 0.00000 -0.00590 -0.00628 -0.95078 D2 2.26442 -0.00045 0.00000 -0.03288 -0.03311 2.23131 D3 1.18840 -0.00114 0.00000 -0.03721 -0.03695 1.15145 D4 -1.88586 -0.00193 0.00000 -0.06419 -0.06378 -1.94964 D5 -3.07034 0.00029 0.00000 -0.01617 -0.01628 -3.08662 D6 0.13858 -0.00049 0.00000 -0.04315 -0.04312 0.09547 D7 -3.08751 -0.00459 0.00000 -0.07157 -0.07166 3.12402 D8 -0.99794 -0.00086 0.00000 -0.02604 -0.02601 -1.02395 D9 1.04679 0.00238 0.00000 0.02094 0.02120 1.06799 D10 1.02066 -0.00185 0.00000 -0.02906 -0.02912 0.99154 D11 3.11024 0.00187 0.00000 0.01646 0.01652 3.12676 D12 -1.12823 0.00511 0.00000 0.06345 0.06374 -1.06449 D13 -0.95067 -0.00463 0.00000 -0.06395 -0.06427 -1.01493 D14 1.13891 -0.00090 0.00000 -0.01842 -0.01862 1.12029 D15 -3.09956 0.00234 0.00000 0.02856 0.02860 -3.07096 D16 -3.07667 -0.00087 0.00000 -0.02736 -0.02723 -3.10390 D17 0.05139 -0.00073 0.00000 -0.02417 -0.02408 0.02731 D18 -0.00200 -0.00011 0.00000 -0.00064 -0.00062 -0.00263 D19 3.12605 0.00002 0.00000 0.00255 0.00253 3.12858 D20 3.06682 0.00077 0.00000 0.03067 0.03091 3.09773 D21 -0.07066 0.00059 0.00000 0.02522 0.02544 -0.04522 D22 -0.01044 0.00031 0.00000 0.00599 0.00593 -0.00451 D23 3.13527 0.00013 0.00000 0.00054 0.00046 3.13572 D24 0.00709 0.00002 0.00000 -0.00026 -0.00025 0.00683 D25 -3.13485 -0.00011 0.00000 -0.00397 -0.00398 -3.13883 D26 -3.12115 -0.00012 0.00000 -0.00341 -0.00337 -3.12451 D27 0.02011 -0.00024 0.00000 -0.00712 -0.00709 0.01301 D28 0.00023 -0.00011 0.00000 -0.00409 -0.00411 -0.00388 D29 -3.13373 -0.00031 0.00000 -0.00925 -0.00925 3.14021 D30 -3.14102 0.00001 0.00000 -0.00036 -0.00036 -3.14138 D31 0.00821 -0.00019 0.00000 -0.00552 -0.00550 0.00271 D32 -0.01255 0.00029 0.00000 0.00931 0.00932 -0.00322 D33 -3.13304 -0.00022 0.00000 -0.00498 -0.00493 -3.13796 D34 3.12139 0.00049 0.00000 0.01449 0.01448 3.13587 D35 0.00090 -0.00001 0.00000 0.00021 0.00023 0.00113 D36 0.01786 -0.00041 0.00000 -0.01047 -0.01040 0.00746 D37 -3.12786 -0.00024 0.00000 -0.00501 -0.00492 -3.13277 D38 3.13846 0.00009 0.00000 0.00376 0.00379 -3.14094 D39 -0.00726 0.00027 0.00000 0.00923 0.00927 0.00201 D40 -2.90345 -0.00211 0.00000 -0.02578 -0.02640 -2.92986 D41 -0.93277 0.00385 0.00000 0.05396 0.05504 -0.87773 D42 1.28534 -0.00242 0.00000 -0.03341 -0.03383 1.25151 D43 1.25551 -0.00339 0.00000 -0.06383 -0.06464 1.19087 D44 -3.05700 0.00257 0.00000 0.01591 0.01681 -3.04019 D45 -0.83889 -0.00370 0.00000 -0.07146 -0.07206 -0.91095 D46 -0.77739 -0.00139 0.00000 -0.05118 -0.05166 -0.82905 D47 1.19330 0.00457 0.00000 0.02856 0.02979 1.22309 D48 -2.87178 -0.00171 0.00000 -0.05881 -0.05908 -2.93087 Item Value Threshold Converged? Maximum Force 0.031520 0.000450 NO RMS Force 0.004856 0.000300 NO Maximum Displacement 0.259416 0.001800 NO RMS Displacement 0.065310 0.001200 NO Predicted change in Energy=-6.691330D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048998 -0.025614 0.003111 2 6 0 -0.033836 -0.029907 1.516287 3 6 0 1.165738 -0.036782 2.240980 4 6 0 1.150535 -0.085922 3.635103 5 6 0 -0.063789 -0.137095 4.323403 6 6 0 -1.263839 -0.134142 3.609142 7 6 0 -1.247649 -0.076415 2.215214 8 1 0 -2.185364 -0.066117 1.665466 9 1 0 -2.213952 -0.170261 4.134347 10 1 0 -0.073504 -0.176608 5.408804 11 1 0 2.089336 -0.087957 4.181469 12 1 0 2.121941 -0.013587 1.723372 13 6 0 0.770445 1.123090 -0.634048 14 7 0 0.719920 1.035603 -2.141630 15 1 0 1.409942 1.656968 -2.584458 16 1 0 0.956487 0.086568 -2.457690 17 1 0 -0.203404 1.293357 -2.508986 18 6 0 0.292522 2.452247 -0.202967 19 7 0 -0.096944 3.489141 0.138789 20 1 0 1.824045 1.049185 -0.353445 21 1 0 0.363127 -0.967815 -0.382694 22 1 0 -1.082018 0.036221 -0.355559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513258 0.000000 3 C 2.546324 1.401501 0.000000 4 C 3.825426 2.428015 1.395072 0.000000 5 C 4.321755 2.809321 2.420389 1.396767 0.000000 6 C 3.806715 2.429777 2.790017 2.414995 1.396530 7 C 2.516495 1.401429 2.413849 2.787016 2.418608 8 H 2.707236 2.156997 3.400288 3.874027 3.401580 9 H 4.666375 3.409815 3.876204 3.402371 2.158713 10 H 5.407858 3.895483 3.404465 2.156968 1.086164 11 H 4.694149 3.407995 2.149687 1.086217 2.158358 12 H 2.769912 2.165762 1.087557 2.145595 3.398945 13 C 1.548218 2.569088 3.125275 4.453294 5.182695 14 N 2.513430 3.883788 4.533876 5.900330 6.617104 15 H 3.413956 4.663277 5.119890 6.464356 7.287598 16 H 2.660663 4.097170 4.704944 6.098323 6.861065 17 H 2.841506 4.240590 5.119179 6.440915 6.981921 18 C 2.509760 3.037010 3.595921 4.680733 5.226822 19 N 3.517699 3.779574 4.294846 5.153784 5.537299 20 H 2.188747 2.848167 2.888552 4.201262 5.181127 21 H 1.098378 2.154850 2.897356 4.188131 4.797885 22 H 1.095262 2.146361 3.435076 4.574341 4.791609 6 7 8 9 10 6 C 0.000000 7 C 1.395217 0.000000 8 H 2.152142 1.087032 0.000000 9 H 1.086212 2.150725 2.471242 0.000000 10 H 2.158121 3.404067 4.299389 2.491145 0.000000 11 H 3.401981 3.873211 4.960223 4.304333 2.488390 12 H 3.877392 3.405875 4.308014 4.963598 4.292897 13 C 4.870689 3.691857 3.929222 5.772085 6.238392 14 N 6.194755 4.908156 4.914106 7.032040 7.688175 15 H 6.979818 5.753629 5.827272 7.849440 8.333958 16 H 6.464133 5.169218 5.186034 7.319330 7.938002 17 H 6.371324 5.028398 4.816885 7.093543 8.054134 18 C 4.862493 3.822806 3.996637 5.654400 6.207803 19 N 5.151036 4.283555 4.396828 5.816995 6.419605 20 H 5.161142 4.159361 4.625501 6.158956 6.189247 21 H 4.390534 3.184073 3.391581 5.261282 5.861579 22 H 3.972523 2.578565 2.304862 4.634994 5.855791 11 12 13 14 15 11 H 0.000000 12 H 2.459439 0.000000 13 C 5.137637 2.945506 0.000000 14 N 6.566527 4.243194 1.510963 0.000000 15 H 7.020264 4.674943 2.120868 1.028747 0.000000 16 H 6.737377 4.341612 2.105863 1.027874 1.639465 17 H 7.206031 5.002817 2.119614 1.026603 1.655534 18 C 5.376286 3.624623 1.476787 2.438844 2.748199 19 N 5.823978 4.438857 2.635875 3.447813 3.611597 20 H 4.682832 2.351892 1.092828 2.101638 2.349106 21 H 4.958380 2.905080 2.144987 2.689766 3.582327 22 H 5.536925 3.819658 2.165747 2.726865 3.715464 16 17 18 19 20 16 H 0.000000 17 H 1.674609 0.000000 18 C 3.334826 2.628059 0.000000 19 N 4.407824 3.441440 1.159150 0.000000 20 H 2.471262 2.969263 2.082496 3.144181 0.000000 21 H 2.401959 3.155150 3.425508 4.510882 2.490667 22 H 2.928650 2.643785 2.783851 3.624556 3.077548 21 22 21 H 0.000000 22 H 1.759905 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.858664 -0.844440 0.704166 2 6 0 0.553383 -0.454558 0.324607 3 6 0 1.084193 -0.747740 -0.938916 4 6 0 2.403962 -0.416571 -1.246752 5 6 0 3.213479 0.204760 -0.293030 6 6 0 2.693787 0.497444 0.969727 7 6 0 1.371186 0.173474 1.273700 8 1 0 0.970224 0.411404 2.255667 9 1 0 3.313402 0.983506 1.717844 10 1 0 4.241153 0.460645 -0.534198 11 1 0 2.798850 -0.648573 -2.231692 12 1 0 0.475271 -1.245574 -1.690019 13 6 0 -1.941424 -0.330979 -0.276123 14 7 0 -3.312972 -0.785867 0.165400 15 1 0 -4.020743 -0.632501 -0.565257 16 1 0 -3.317508 -1.797083 0.349651 17 1 0 -3.628808 -0.288209 1.005935 18 6 0 -1.927789 1.140694 -0.398155 19 7 0 -1.910003 2.296845 -0.479568 20 1 0 -1.784565 -0.742089 -1.276451 21 1 0 -0.952260 -1.938116 0.743503 22 1 0 -1.086868 -0.472761 1.708843 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1824955 0.6270893 0.5993026 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 556.2816925060 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.70D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.993341 0.115155 -0.001035 0.003576 Ang= 13.23 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= 9324507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1757 807. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1747. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 818 800. Error on total polarization charges = 0.00615 SCF Done: E(RB3LYP) = -458.907921115 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0102 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 -0.001009565 -0.002135734 -0.005047660 2 6 -0.000845496 0.000559135 0.001391923 3 6 0.000847503 -0.000476891 -0.000443571 4 6 0.000206735 0.000121076 0.000262988 5 6 -0.000308267 0.000187066 -0.000052049 6 6 0.000355121 0.000302196 0.000785118 7 6 0.000273149 0.001108958 -0.000481506 8 1 0.000138562 -0.000246208 -0.000111142 9 1 0.000017209 -0.000108270 0.000144276 10 1 -0.000065203 -0.000106708 0.000083685 11 1 -0.000032947 -0.000053105 0.000131966 12 1 -0.000094093 -0.000310087 -0.000010569 13 6 -0.001440329 0.003356883 0.010258705 14 7 0.005204048 0.003485109 -0.001151593 15 1 -0.000811992 0.001687949 0.000919291 16 1 -0.003160241 -0.000763790 0.000134460 17 1 -0.000476975 -0.002863887 -0.001959956 18 6 -0.000375316 -0.002718600 -0.003849004 19 7 0.000321706 -0.000201699 0.000303950 20 1 0.000011689 -0.001800262 -0.001886748 21 1 0.000775942 0.000783628 0.000234464 22 1 0.000468762 0.000193241 0.000342972 ------------------------------------------------------------------- Cartesian Forces: Max 0.010258705 RMS 0.001967353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005090341 RMS 0.001080726 Search for a local minimum. Step number 2 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.72D-03 DEPred=-6.69D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5813D-01 Trust test= 1.00D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00485 0.00604 0.01410 0.02033 Eigenvalues --- 0.02062 0.02069 0.02090 0.02108 0.02109 Eigenvalues --- 0.02111 0.02115 0.03862 0.04593 0.04836 Eigenvalues --- 0.04894 0.04969 0.05300 0.05465 0.05759 Eigenvalues --- 0.08820 0.09496 0.12943 0.15128 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16385 0.17228 0.21195 0.22000 0.22001 Eigenvalues --- 0.23143 0.23517 0.24856 0.28479 0.30428 Eigenvalues --- 0.33445 0.33741 0.33929 0.34550 0.34831 Eigenvalues --- 0.35064 0.35146 0.35148 0.35158 0.35200 Eigenvalues --- 0.39103 0.41398 0.41462 0.43334 0.43437 Eigenvalues --- 0.45041 0.45466 0.45894 0.46027 1.26424 RFO step: Lambda=-1.86335603D-03 EMin= 2.29144019D-03 Quartic linear search produced a step of 0.18473. Iteration 1 RMS(Cart)= 0.12965596 RMS(Int)= 0.00517333 Iteration 2 RMS(Cart)= 0.00806042 RMS(Int)= 0.00013552 Iteration 3 RMS(Cart)= 0.00003762 RMS(Int)= 0.00013405 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85964 0.00175 -0.00262 0.00794 0.00532 2.86497 R2 2.92571 -0.00150 0.00231 -0.00723 -0.00492 2.92079 R3 2.07563 -0.00047 -0.00120 -0.00110 -0.00230 2.07333 R4 2.06974 -0.00053 0.00103 -0.00226 -0.00123 2.06852 R5 2.64845 0.00073 -0.00096 0.00236 0.00141 2.64987 R6 2.64832 -0.00033 -0.00132 -0.00025 -0.00156 2.64676 R7 2.63630 0.00034 -0.00143 0.00151 0.00008 2.63638 R8 2.05518 -0.00007 -0.00010 -0.00019 -0.00029 2.05490 R9 2.63951 0.00004 -0.00032 0.00023 -0.00009 2.63941 R10 2.05265 0.00006 -0.00032 0.00033 0.00001 2.05266 R11 2.63906 -0.00017 -0.00074 -0.00011 -0.00085 2.63821 R12 2.05255 0.00009 -0.00018 0.00039 0.00021 2.05276 R13 2.63658 0.00102 -0.00114 0.00314 0.00199 2.63857 R14 2.05264 0.00004 -0.00029 0.00028 -0.00001 2.05263 R15 2.05419 -0.00008 -0.00003 -0.00026 -0.00029 2.05390 R16 2.85531 0.00198 0.01002 0.00217 0.01219 2.86750 R17 2.79072 -0.00366 -0.00083 -0.01196 -0.01279 2.77794 R18 2.06514 -0.00037 -0.00183 -0.00043 -0.00226 2.06288 R19 1.94405 0.00005 0.00104 -0.00033 0.00071 1.94476 R20 1.94240 -0.00006 0.00051 -0.00039 0.00012 1.94252 R21 1.94000 0.00044 -0.01515 0.00828 -0.00687 1.93313 R22 2.19048 -0.00020 -0.00103 0.00028 -0.00075 2.18972 A1 1.99141 -0.00509 -0.00769 -0.02737 -0.03520 1.95621 A2 1.92308 0.00117 -0.00314 0.00413 0.00077 1.92385 A3 1.91460 0.00194 0.00284 0.00965 0.01248 1.92708 A4 1.86848 0.00154 0.00182 0.00469 0.00617 1.87465 A5 1.89921 0.00096 0.00388 0.00016 0.00406 1.90327 A6 1.86220 -0.00026 0.00324 0.01101 0.01412 1.87631 A7 2.12427 -0.00201 -0.00320 -0.00770 -0.01102 2.11325 A8 2.08302 0.00210 0.00142 0.00938 0.01068 2.09370 A9 2.07520 -0.00008 0.00200 -0.00104 0.00091 2.07612 A10 2.10317 0.00017 -0.00097 0.00128 0.00033 2.10350 A11 2.10173 -0.00015 0.00051 -0.00116 -0.00067 2.10106 A12 2.07824 -0.00001 0.00047 -0.00015 0.00030 2.07854 A13 2.09811 -0.00013 -0.00041 -0.00059 -0.00100 2.09711 A14 2.08668 0.00016 -0.00026 0.00123 0.00097 2.08765 A15 2.09839 -0.00003 0.00067 -0.00064 0.00003 2.09842 A16 2.08858 0.00003 0.00074 -0.00026 0.00046 2.08904 A17 2.09618 0.00000 -0.00011 0.00016 0.00005 2.09623 A18 2.09842 -0.00003 -0.00062 0.00011 -0.00051 2.09792 A19 2.09566 0.00022 -0.00006 0.00111 0.00105 2.09671 A20 2.09933 -0.00029 0.00024 -0.00198 -0.00174 2.09759 A21 2.08817 0.00008 -0.00016 0.00088 0.00071 2.08888 A22 2.10562 -0.00020 -0.00128 -0.00048 -0.00173 2.10389 A23 2.08819 -0.00004 0.00080 -0.00081 -0.00003 2.08816 A24 2.08938 0.00023 0.00048 0.00129 0.00175 2.09113 A25 1.92833 0.00247 0.00392 0.00485 0.00874 1.93707 A26 1.95666 0.00026 0.00178 0.00507 0.00670 1.96336 A27 1.93311 -0.00041 0.00320 -0.00118 0.00188 1.93498 A28 1.90980 -0.00226 0.00361 -0.01739 -0.01390 1.89590 A29 1.85930 -0.00182 -0.01748 -0.01509 -0.03256 1.82674 A30 1.87331 0.00158 0.00438 0.02293 0.02699 1.90030 A31 1.95206 -0.00126 0.00984 -0.00625 0.00303 1.95508 A32 1.93111 -0.00037 0.00963 -0.00991 -0.00061 1.93050 A33 1.95258 0.00255 0.00775 0.01021 0.01784 1.97042 A34 1.84517 0.00189 0.00334 0.02249 0.02509 1.87026 A35 1.87295 -0.00028 -0.00805 0.00670 -0.00167 1.87128 A36 1.90581 -0.00262 -0.02241 -0.02276 -0.04505 1.86076 A37 3.13832 -0.00082 0.00371 -0.02087 -0.01716 3.12116 A38 3.15573 -0.00053 0.00746 -0.01587 -0.00841 3.14732 D1 -0.95078 -0.00068 -0.00116 -0.11820 -0.11952 -1.07030 D2 2.23131 -0.00096 -0.00612 -0.13686 -0.14309 2.08822 D3 1.15145 -0.00134 -0.00683 -0.12796 -0.13472 1.01673 D4 -1.94964 -0.00162 -0.01178 -0.14662 -0.15830 -2.10794 D5 -3.08662 0.00020 -0.00301 -0.10634 -0.10932 3.08724 D6 0.09547 -0.00008 -0.00796 -0.12500 -0.13290 -0.03743 D7 3.12402 -0.00045 -0.01324 -0.09077 -0.10404 3.01997 D8 -1.02395 -0.00140 -0.00481 -0.10611 -0.11095 -1.13490 D9 1.06799 0.00051 0.00392 -0.07439 -0.07039 0.99760 D10 0.99154 0.00023 -0.00538 -0.08177 -0.08718 0.90436 D11 3.12676 -0.00072 0.00305 -0.09711 -0.09408 3.03268 D12 -1.06449 0.00119 0.01177 -0.06539 -0.05353 -1.11802 D13 -1.01493 -0.00075 -0.01187 -0.09714 -0.10907 -1.12400 D14 1.12029 -0.00170 -0.00344 -0.11248 -0.11597 1.00432 D15 -3.07096 0.00021 0.00528 -0.08076 -0.07541 3.13681 D16 -3.10390 -0.00038 -0.00503 -0.01882 -0.02370 -3.12759 D17 0.02731 -0.00044 -0.00445 -0.02311 -0.02744 -0.00012 D18 -0.00263 -0.00005 -0.00011 -0.00001 -0.00013 -0.00276 D19 3.12858 -0.00011 0.00047 -0.00430 -0.00387 3.12471 D20 3.09773 0.00034 0.00571 0.02039 0.02628 3.12401 D21 -0.04522 0.00031 0.00470 0.01929 0.02415 -0.02107 D22 -0.00451 0.00011 0.00110 0.00242 0.00349 -0.00102 D23 3.13572 0.00008 0.00008 0.00133 0.00136 3.13708 D24 0.00683 -0.00004 -0.00005 -0.00279 -0.00282 0.00401 D25 -3.13883 -0.00006 -0.00074 -0.00324 -0.00398 3.14037 D26 -3.12451 0.00002 -0.00062 0.00144 0.00088 -3.12364 D27 0.01301 0.00001 -0.00131 0.00099 -0.00029 0.01272 D28 -0.00388 0.00007 -0.00076 0.00319 0.00242 -0.00146 D29 3.14021 -0.00004 -0.00171 -0.00108 -0.00280 3.13741 D30 -3.14138 0.00008 -0.00007 0.00364 0.00359 -3.13779 D31 0.00271 -0.00002 -0.00102 -0.00063 -0.00163 0.00108 D32 -0.00322 -0.00001 0.00172 -0.00079 0.00092 -0.00230 D33 -3.13796 -0.00010 -0.00091 -0.00352 -0.00440 3.14082 D34 3.13587 0.00010 0.00268 0.00349 0.00615 -3.14116 D35 0.00113 0.00001 0.00004 0.00076 0.00082 0.00196 D36 0.00746 -0.00008 -0.00192 -0.00203 -0.00391 0.00355 D37 -3.13277 -0.00005 -0.00091 -0.00093 -0.00177 -3.13455 D38 -3.14094 0.00001 0.00070 0.00067 0.00138 -3.13956 D39 0.00201 0.00004 0.00171 0.00177 0.00351 0.00553 D40 -2.92986 -0.00028 -0.00488 -0.03442 -0.03943 -2.96929 D41 -0.87773 0.00103 0.01017 -0.01670 -0.00632 -0.88405 D42 1.25151 -0.00083 -0.00625 -0.04580 -0.05219 1.19932 D43 1.19087 -0.00073 -0.01194 -0.03215 -0.04417 1.14670 D44 -3.04019 0.00058 0.00310 -0.01443 -0.01107 -3.05125 D45 -0.91095 -0.00128 -0.01331 -0.04354 -0.05693 -0.96788 D46 -0.82905 -0.00048 -0.00954 -0.04227 -0.05194 -0.88099 D47 1.22309 0.00083 0.00550 -0.02455 -0.01884 1.20425 D48 -2.93087 -0.00103 -0.01091 -0.05366 -0.06470 -2.99556 Item Value Threshold Converged? Maximum Force 0.005090 0.000450 NO RMS Force 0.001081 0.000300 NO Maximum Displacement 0.603234 0.001800 NO RMS Displacement 0.131026 0.001200 NO Predicted change in Energy=-1.142215D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067286 -0.048124 -0.008941 2 6 0 -0.040926 -0.061579 1.506845 3 6 0 1.168909 -0.159712 2.208962 4 6 0 1.178377 -0.187831 3.603760 5 6 0 -0.021935 -0.123047 4.315007 6 6 0 -1.231147 -0.028251 3.623737 7 6 0 -1.239867 0.004391 2.227873 8 1 0 -2.183801 0.084892 1.695134 9 1 0 -2.169335 0.021888 4.168837 10 1 0 -0.013869 -0.148928 5.400943 11 1 0 2.123971 -0.265292 4.132654 12 1 0 2.112208 -0.228166 1.672354 13 6 0 0.703906 1.157394 -0.592825 14 7 0 0.808023 1.055974 -2.103263 15 1 0 1.452504 1.757006 -2.493509 16 1 0 1.161721 0.131420 -2.380302 17 1 0 -0.092372 1.177567 -2.573340 18 6 0 0.079697 2.443529 -0.250509 19 7 0 -0.416161 3.449134 0.042046 20 1 0 1.738378 1.162967 -0.244264 21 1 0 0.399132 -0.959000 -0.404567 22 1 0 -1.099387 -0.022074 -0.372625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516075 0.000000 3 C 2.541599 1.402248 0.000000 4 C 3.823977 2.428928 1.395113 0.000000 5 C 4.324835 2.808900 2.419686 1.396717 0.000000 6 C 3.814619 2.428779 2.789110 2.414885 1.396079 7 C 2.526072 1.400604 2.414434 2.788892 2.419862 8 H 2.720515 2.156112 3.400664 3.875755 3.403034 9 H 4.677323 3.409296 3.875302 3.401540 2.157244 10 H 5.411087 3.895171 3.404089 2.157042 1.086273 11 H 4.690585 3.409275 2.150321 1.086222 2.158332 12 H 2.758507 2.165902 1.087404 2.145693 3.398416 13 C 1.545617 2.539544 3.130656 4.432390 5.123787 14 N 2.524160 3.873308 4.494821 5.852719 6.578230 15 H 3.426563 4.641165 5.086007 6.405796 7.215571 16 H 2.676947 4.073514 4.598495 5.992595 6.803893 17 H 2.842374 4.264509 5.123433 6.452572 7.010413 18 C 2.507647 3.062418 3.743293 4.794428 5.238471 19 N 3.514986 3.822504 4.497970 5.334404 5.583376 20 H 2.186902 2.780615 2.844660 4.116497 5.053661 21 H 1.097160 2.156967 2.839358 4.155551 4.811496 22 H 1.094613 2.157385 3.439289 4.585556 4.810925 6 7 8 9 10 6 C 0.000000 7 C 1.396273 0.000000 8 H 2.154034 1.086878 0.000000 9 H 1.086207 2.152106 2.474548 0.000000 10 H 2.157496 3.405136 4.300732 2.488633 0.000000 11 H 3.401764 3.875091 4.961959 4.303053 2.488465 12 H 3.876324 3.405744 4.307461 4.962517 4.292885 13 C 4.788484 3.614416 3.837169 5.676118 6.176320 14 N 6.175134 4.904938 4.931716 7.019490 7.644632 15 H 6.914464 5.710689 5.793393 7.779152 8.252587 16 H 6.465276 5.197984 5.272937 7.348412 7.874540 17 H 6.415183 5.073927 4.877283 7.148869 8.084240 18 C 4.778890 3.719277 3.804223 5.518434 6.218399 19 N 5.058153 4.162040 4.144317 5.643584 6.467276 20 H 5.019812 4.040260 4.506329 6.003978 6.054734 21 H 4.444247 3.247180 3.488552 5.336214 5.876285 22 H 3.998539 2.604424 2.337311 4.666005 5.876098 11 12 13 14 15 11 H 0.000000 12 H 2.460609 0.000000 13 C 5.135248 3.005682 0.000000 14 N 6.508773 4.195855 1.517415 0.000000 15 H 6.960359 4.661601 2.128974 1.029122 0.000000 16 H 6.595598 4.178127 2.111230 1.027937 1.655264 17 H 7.208633 4.986198 2.134691 1.022970 1.651897 18 C 5.543364 3.868650 1.470020 2.426615 2.717896 19 N 6.081308 4.751114 2.628627 3.439213 3.575506 20 H 4.620175 2.397587 1.091631 2.081558 2.343866 21 H 4.903333 2.789686 2.146498 2.666999 3.584684 22 H 5.544974 3.812972 2.165987 2.792043 3.765026 16 17 18 19 20 16 H 0.000000 17 H 1.644517 0.000000 18 C 3.324551 2.651003 0.000000 19 N 4.400535 3.479239 1.158752 0.000000 20 H 2.441163 2.962508 2.095495 3.154453 0.000000 21 H 2.382035 3.083841 3.420961 4.505087 2.514363 22 H 3.027695 2.701178 2.735754 3.562027 3.077939 21 22 21 H 0.000000 22 H 1.767600 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.859297 -0.620207 0.922434 2 6 0 0.559240 -0.354968 0.457799 3 6 0 1.128050 -1.093904 -0.589449 4 6 0 2.440213 -0.851382 -0.996576 5 6 0 3.202698 0.129844 -0.358902 6 6 0 2.645102 0.868050 0.686648 7 6 0 1.330323 0.628092 1.090819 8 1 0 0.899263 1.210373 1.901028 9 1 0 3.231130 1.632549 1.188603 10 1 0 4.225590 0.315321 -0.673990 11 1 0 2.866477 -1.433312 -1.808694 12 1 0 0.555703 -1.873388 -1.086714 13 6 0 -1.893724 -0.374366 -0.199375 14 7 0 -3.281065 -0.808200 0.236080 15 1 0 -3.949574 -0.805212 -0.546338 16 1 0 -3.259549 -1.764335 0.612906 17 1 0 -3.671949 -0.213068 0.970584 18 6 0 -1.950699 1.035181 -0.612763 19 7 0 -1.971193 2.147267 -0.937648 20 1 0 -1.673228 -0.990148 -1.073362 21 1 0 -0.964538 -1.664207 1.242976 22 1 0 -1.104963 0.013922 1.780167 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1593903 0.6397157 0.5919052 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 556.4736149087 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.72D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.989650 0.143358 0.003003 -0.005687 Ang= 16.50 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= 9271692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1753. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1511 1082. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1753. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1538 880. Error on total polarization charges = 0.00625 SCF Done: E(RB3LYP) = -458.908908035 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0101 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 0.000227651 -0.000820755 -0.001386942 2 6 -0.001157653 0.000461444 0.000736504 3 6 0.000381556 -0.000822570 0.000165566 4 6 0.000305300 0.000016212 -0.000237811 5 6 -0.000431571 -0.000012263 0.000101472 6 6 -0.000076134 -0.000018803 0.000360859 7 6 0.000332175 0.001137284 -0.000083127 8 1 -0.000038783 -0.000282593 -0.000028020 9 1 -0.000073360 -0.000020479 0.000006450 10 1 -0.000068790 0.000070216 0.000023638 11 1 -0.000022835 -0.000020521 0.000076614 12 1 -0.000006830 -0.000246688 -0.000354190 13 6 -0.000471784 0.000371218 -0.000466608 14 7 0.002113485 -0.000238676 -0.001787622 15 1 -0.000674061 -0.000489640 0.000726237 16 1 0.001368021 0.000237944 0.000995761 17 1 -0.004137372 0.000646419 -0.000969779 18 6 0.001807101 -0.000566657 0.000706305 19 7 -0.000575309 0.000512010 -0.000185201 20 1 0.000126369 -0.000012972 0.001601516 21 1 0.000474617 0.000487026 -0.000141134 22 1 0.000598208 -0.000387155 0.000139512 ------------------------------------------------------------------- Cartesian Forces: Max 0.004137372 RMS 0.000843853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004171438 RMS 0.000612424 Search for a local minimum. Step number 3 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.87D-04 DEPred=-1.14D-03 R= 8.64D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 8.4853D-01 1.3860D+00 Trust test= 8.64D-01 RLast= 4.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00280 0.00320 0.00592 0.01398 0.02006 Eigenvalues --- 0.02062 0.02068 0.02091 0.02108 0.02109 Eigenvalues --- 0.02111 0.02116 0.04088 0.04775 0.04842 Eigenvalues --- 0.04847 0.05209 0.05412 0.05459 0.05870 Eigenvalues --- 0.09095 0.09250 0.12736 0.15791 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16163 Eigenvalues --- 0.16437 0.17304 0.20805 0.22000 0.22016 Eigenvalues --- 0.23466 0.23994 0.24783 0.28481 0.30336 Eigenvalues --- 0.33376 0.33611 0.33931 0.34564 0.35044 Eigenvalues --- 0.35111 0.35147 0.35154 0.35165 0.35204 Eigenvalues --- 0.39439 0.41410 0.41453 0.43334 0.43536 Eigenvalues --- 0.45034 0.45469 0.45907 0.45960 1.26460 RFO step: Lambda=-1.63388445D-03 EMin= 2.79766342D-03 Quartic linear search produced a step of 0.43193. Iteration 1 RMS(Cart)= 0.14421711 RMS(Int)= 0.01157608 Iteration 2 RMS(Cart)= 0.02910756 RMS(Int)= 0.00022069 Iteration 3 RMS(Cart)= 0.00035495 RMS(Int)= 0.00005095 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86497 0.00080 0.00230 0.00306 0.00536 2.87032 R2 2.92079 -0.00019 -0.00212 -0.00060 -0.00272 2.91807 R3 2.07333 -0.00015 -0.00099 -0.00090 -0.00190 2.07144 R4 2.06852 -0.00062 -0.00053 -0.00216 -0.00269 2.06583 R5 2.64987 0.00023 0.00061 0.00052 0.00114 2.65101 R6 2.64676 -0.00004 -0.00067 -0.00047 -0.00113 2.64563 R7 2.63638 0.00015 0.00003 0.00017 0.00020 2.63658 R8 2.05490 0.00019 -0.00012 0.00065 0.00053 2.05542 R9 2.63941 0.00057 -0.00004 0.00156 0.00150 2.64091 R10 2.05266 0.00003 0.00000 0.00003 0.00003 2.05269 R11 2.63821 -0.00010 -0.00037 -0.00045 -0.00083 2.63737 R12 2.05276 0.00003 0.00009 0.00006 0.00015 2.05291 R13 2.63857 0.00021 0.00086 0.00039 0.00126 2.63983 R14 2.05263 0.00006 -0.00000 0.00017 0.00017 2.05280 R15 2.05390 0.00002 -0.00013 0.00006 -0.00007 2.05383 R16 2.86750 0.00095 0.00527 0.00612 0.01138 2.87888 R17 2.77794 -0.00046 -0.00552 -0.00241 -0.00793 2.77001 R18 2.06288 0.00062 -0.00098 0.00190 0.00092 2.06381 R19 1.94476 -0.00105 0.00031 -0.00287 -0.00256 1.94220 R20 1.94252 0.00000 0.00005 0.00012 0.00017 1.94269 R21 1.93313 0.00417 -0.00297 0.01108 0.00811 1.94125 R22 2.18972 0.00064 -0.00033 0.00043 0.00011 2.18983 A1 1.95621 -0.00051 -0.01521 -0.00699 -0.02231 1.93390 A2 1.92385 0.00055 0.00033 0.00877 0.00907 1.93292 A3 1.92708 -0.00005 0.00539 -0.00458 0.00059 1.92766 A4 1.87465 0.00016 0.00267 0.00510 0.00775 1.88240 A5 1.90327 -0.00012 0.00175 -0.00544 -0.00381 1.89947 A6 1.87631 -0.00002 0.00610 0.00374 0.00976 1.88608 A7 2.11325 -0.00037 -0.00476 -0.00296 -0.00787 2.10538 A8 2.09370 0.00026 0.00461 0.00219 0.00667 2.10037 A9 2.07612 0.00010 0.00039 0.00097 0.00130 2.07742 A10 2.10350 -0.00017 0.00014 -0.00112 -0.00095 2.10254 A11 2.10106 -0.00022 -0.00029 -0.00190 -0.00221 2.09885 A12 2.07854 0.00039 0.00013 0.00302 0.00313 2.08167 A13 2.09711 0.00000 -0.00043 0.00004 -0.00039 2.09671 A14 2.08765 0.00008 0.00042 0.00051 0.00093 2.08858 A15 2.09842 -0.00008 0.00001 -0.00055 -0.00054 2.09787 A16 2.08904 0.00006 0.00020 0.00063 0.00081 2.08985 A17 2.09623 0.00004 0.00002 0.00029 0.00031 2.09654 A18 2.09792 -0.00010 -0.00022 -0.00092 -0.00114 2.09678 A19 2.09671 -0.00013 0.00045 -0.00083 -0.00038 2.09633 A20 2.09759 0.00009 -0.00075 0.00058 -0.00018 2.09741 A21 2.08888 0.00005 0.00031 0.00025 0.00056 2.08944 A22 2.10389 0.00014 -0.00075 0.00031 -0.00041 2.10348 A23 2.08816 -0.00008 -0.00001 -0.00019 -0.00022 2.08794 A24 2.09113 -0.00007 0.00076 -0.00011 0.00063 2.09176 A25 1.93707 -0.00132 0.00377 -0.00473 -0.00094 1.93613 A26 1.96336 0.00056 0.00289 0.00045 0.00333 1.96669 A27 1.93498 -0.00027 0.00081 -0.00172 -0.00094 1.93404 A28 1.89590 0.00012 -0.00600 -0.00118 -0.00720 1.88870 A29 1.82674 0.00162 -0.01406 0.01494 0.00086 1.82760 A30 1.90030 -0.00064 0.01166 -0.00687 0.00465 1.90495 A31 1.95508 -0.00017 0.00131 0.00023 0.00149 1.95658 A32 1.93050 -0.00100 -0.00026 -0.00590 -0.00619 1.92431 A33 1.97042 -0.00098 0.00771 -0.00424 0.00342 1.97385 A34 1.87026 0.00030 0.01084 0.00203 0.01284 1.88309 A35 1.87128 0.00066 -0.00072 0.00354 0.00276 1.87404 A36 1.86076 0.00136 -0.01946 0.00510 -0.01437 1.84639 A37 3.12116 0.00080 -0.00741 0.02079 0.01338 3.13454 A38 3.14732 0.00066 -0.00363 0.01909 0.01545 3.16277 D1 -1.07030 -0.00088 -0.05162 -0.17970 -0.23134 -1.30164 D2 2.08822 -0.00097 -0.06181 -0.19397 -0.25576 1.83245 D3 1.01673 -0.00063 -0.05819 -0.17192 -0.23014 0.78659 D4 -2.10794 -0.00072 -0.06837 -0.18618 -0.25456 -2.36250 D5 3.08724 -0.00034 -0.04722 -0.16467 -0.21188 2.87536 D6 -0.03743 -0.00043 -0.05740 -0.17894 -0.23631 -0.27373 D7 3.01997 0.00100 -0.04494 0.03252 -0.01248 3.00749 D8 -1.13490 0.00059 -0.04792 0.02787 -0.02012 -1.15501 D9 0.99760 -0.00003 -0.03040 0.01804 -0.01239 0.98521 D10 0.90436 0.00051 -0.03766 0.02253 -0.01512 0.88924 D11 3.03268 0.00011 -0.04064 0.01789 -0.02276 3.00991 D12 -1.11802 -0.00052 -0.02312 0.00806 -0.01504 -1.13305 D13 -1.12400 0.00051 -0.04711 0.01821 -0.02886 -1.15286 D14 1.00432 0.00011 -0.05009 0.01356 -0.03650 0.96782 D15 3.13681 -0.00052 -0.03257 0.00373 -0.02877 3.10804 D16 -3.12759 -0.00020 -0.01024 -0.01938 -0.02947 3.12613 D17 -0.00012 -0.00021 -0.01185 -0.01985 -0.03158 -0.03170 D18 -0.00276 -0.00012 -0.00006 -0.00524 -0.00530 -0.00806 D19 3.12471 -0.00012 -0.00167 -0.00571 -0.00742 3.11730 D20 3.12401 0.00017 0.01135 0.01869 0.03021 -3.12897 D21 -0.02107 0.00024 0.01043 0.02170 0.03227 0.01120 D22 -0.00102 0.00009 0.00151 0.00477 0.00626 0.00524 D23 3.13708 0.00016 0.00059 0.00778 0.00832 -3.13778 D24 0.00401 0.00004 -0.00122 0.00150 0.00031 0.00432 D25 3.14037 0.00005 -0.00172 0.00148 -0.00024 3.14013 D26 -3.12364 0.00005 0.00038 0.00201 0.00244 -3.12119 D27 0.01272 0.00005 -0.00012 0.00199 0.00189 0.01462 D28 -0.00146 0.00006 0.00104 0.00277 0.00380 0.00233 D29 3.13741 0.00004 -0.00121 0.00081 -0.00041 3.13700 D30 -3.13779 0.00005 0.00155 0.00278 0.00434 -3.13345 D31 0.00108 0.00003 -0.00070 0.00083 0.00014 0.00122 D32 -0.00230 -0.00008 0.00040 -0.00324 -0.00285 -0.00515 D33 3.14082 -0.00007 -0.00190 -0.00422 -0.00610 3.13472 D34 -3.14116 -0.00006 0.00266 -0.00128 0.00136 -3.13981 D35 0.00196 -0.00004 0.00036 -0.00227 -0.00190 0.00006 D36 0.00355 0.00001 -0.00169 -0.00056 -0.00222 0.00133 D37 -3.13455 -0.00006 -0.00077 -0.00358 -0.00429 -3.13883 D38 -3.13956 -0.00001 0.00059 0.00042 0.00102 -3.13854 D39 0.00553 -0.00007 0.00152 -0.00260 -0.00105 0.00448 D40 -2.96929 -0.00018 -0.01703 -0.06906 -0.08609 -3.05538 D41 -0.88405 -0.00058 -0.00273 -0.07033 -0.07306 -0.95711 D42 1.19932 -0.00020 -0.02254 -0.07077 -0.09333 1.10600 D43 1.14670 -0.00009 -0.01908 -0.06565 -0.08470 1.06199 D44 -3.05125 -0.00049 -0.00478 -0.06692 -0.07167 -3.12293 D45 -0.96788 -0.00011 -0.02459 -0.06736 -0.09194 -1.05982 D46 -0.88099 -0.00023 -0.02244 -0.06475 -0.08719 -0.96818 D47 1.20425 -0.00063 -0.00814 -0.06601 -0.07416 1.13009 D48 -2.99556 -0.00025 -0.02795 -0.06646 -0.09443 -3.08999 Item Value Threshold Converged? Maximum Force 0.004171 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.668124 0.001800 NO RMS Displacement 0.170278 0.001200 NO Predicted change in Energy=-5.906162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001124 -0.105268 -0.021308 2 6 0 -0.001453 -0.109339 1.497596 3 6 0 1.182278 -0.346995 2.211946 4 6 0 1.181802 -0.331735 3.607082 5 6 0 -0.002977 -0.083845 4.305569 6 6 0 -1.186316 0.145631 3.602108 7 6 0 -1.184779 0.133608 2.205224 8 1 0 -2.108222 0.315382 1.661686 9 1 0 -2.112536 0.332706 4.137979 10 1 0 -0.004025 -0.076233 5.391896 11 1 0 2.105537 -0.518788 4.147117 12 1 0 2.108292 -0.560311 1.682748 13 6 0 0.647211 1.185962 -0.566169 14 7 0 0.821074 1.111666 -2.077830 15 1 0 1.324609 1.926804 -2.449724 16 1 0 1.351232 0.268999 -2.334111 17 1 0 -0.070811 1.045264 -2.583204 18 6 0 -0.133899 2.386206 -0.253245 19 7 0 -0.769717 3.321299 0.000075 20 1 0 1.660172 1.306031 -0.176018 21 1 0 0.567265 -0.957332 -0.411793 22 1 0 -1.022873 -0.175555 -0.403616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518909 0.000000 3 C 2.538956 1.402852 0.000000 4 C 3.823064 2.428885 1.395220 0.000000 5 C 4.326931 2.808090 2.420194 1.397511 0.000000 6 C 3.820573 2.428556 2.790245 2.415757 1.395638 7 C 2.532892 1.400008 2.415364 2.789705 2.419792 8 H 2.729336 2.155410 3.401311 3.876543 3.403168 9 H 4.685035 3.409355 3.876519 3.402352 2.156812 10 H 5.413283 3.894442 3.404808 2.158015 1.086355 11 H 4.688794 3.409841 2.151002 1.086238 2.158730 12 H 2.749638 2.165336 1.087684 2.147951 3.400540 13 C 1.544178 2.521447 3.217791 4.472720 5.076317 14 N 2.527097 3.866662 4.545364 5.876373 6.546456 15 H 3.432796 4.635261 5.188601 6.465778 7.172111 16 H 2.705181 4.081039 4.590711 5.973890 6.785554 17 H 2.809251 4.241562 5.148017 6.464117 6.981023 18 C 2.505766 3.051348 3.908947 4.901061 5.186625 19 N 3.511773 3.821266 4.707339 5.492139 5.542579 20 H 2.185316 2.750500 2.943339 4.150055 4.978196 21 H 1.096156 2.165248 2.763106 4.113439 4.831321 22 H 1.093192 2.159233 3.425382 4.579376 4.819234 6 7 8 9 10 6 C 0.000000 7 C 1.396937 0.000000 8 H 2.154986 1.086840 0.000000 9 H 1.086296 2.153118 2.476357 0.000000 10 H 2.156473 3.404864 4.300637 2.487038 0.000000 11 H 3.402173 3.875919 4.962758 4.303169 2.489093 12 H 3.877723 3.405704 4.306539 4.963973 4.295812 13 C 4.671043 3.484861 3.648789 5.520259 6.125014 14 N 6.101192 4.829554 4.816516 6.917307 7.608463 15 H 6.789845 5.584005 5.593273 7.599536 8.201734 16 H 6.457017 5.201466 5.285487 7.340961 7.851567 17 H 6.349156 5.000108 4.764753 7.060502 8.053847 18 C 4.581649 3.496086 3.442851 5.235906 6.160202 19 N 4.820069 3.898248 3.686202 5.277983 6.418820 20 H 4.870652 3.890840 4.308055 5.813025 5.973431 21 H 4.516965 3.332954 3.616262 5.435620 5.897925 22 H 4.021902 2.632079 2.384213 4.698061 5.885225 11 12 13 14 15 11 H 0.000000 12 H 2.464721 0.000000 13 C 5.219958 3.200290 0.000000 14 N 6.561874 4.312120 1.523439 0.000000 15 H 7.078776 4.886432 2.134360 1.027766 0.000000 16 H 6.572359 4.170857 2.112365 1.028025 1.662044 17 H 7.244306 5.052198 2.145642 1.027264 1.655937 18 C 5.728634 4.178211 1.465824 2.421887 2.676344 19 N 6.341239 5.116759 2.624497 3.425023 3.511742 20 H 4.713577 2.671901 1.092120 2.087763 2.380693 21 H 4.831383 2.630493 2.150333 2.668493 3.611783 22 H 5.532985 3.782214 2.160864 2.803582 3.757279 16 17 18 19 20 16 H 0.000000 17 H 1.639158 0.000000 18 C 3.319365 2.689018 0.000000 19 N 4.389007 3.513138 1.158808 0.000000 20 H 2.414176 2.976382 2.095574 3.161752 0.000000 21 H 2.411183 3.022012 3.419944 4.501538 2.524450 22 H 3.092057 2.673467 2.715788 3.529170 3.073374 21 22 21 H 0.000000 22 H 1.771943 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.869338 -0.674171 0.906480 2 6 0 0.556716 -0.381371 0.473210 3 6 0 1.231259 -1.249073 -0.398616 4 6 0 2.534650 -0.967261 -0.808974 5 6 0 3.181849 0.182732 -0.348881 6 6 0 2.520281 1.046782 0.524933 7 6 0 1.214079 0.766043 0.932924 8 1 0 0.701978 1.443187 1.611489 9 1 0 3.018977 1.939322 0.891967 10 1 0 4.198237 0.399785 -0.665123 11 1 0 3.045245 -1.648836 -1.483259 12 1 0 0.747776 -2.157771 -0.750137 13 6 0 -1.862209 -0.377876 -0.238467 14 7 0 -3.265976 -0.846032 0.123657 15 1 0 -3.925047 -0.731864 -0.656660 16 1 0 -3.253480 -1.840568 0.383612 17 1 0 -3.659762 -0.350541 0.932787 18 6 0 -1.927204 1.047147 -0.575697 19 7 0 -1.967146 2.178729 -0.822200 20 1 0 -1.602601 -0.946415 -1.134063 21 1 0 -0.981984 -1.728463 1.184576 22 1 0 -1.137983 -0.064421 1.773143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1446680 0.6640946 0.5836739 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.3606602720 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999749 0.019585 0.007592 -0.007836 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= 9313932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 257. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1168 510. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 257. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1265 1124. Error on total polarization charges = 0.00622 SCF Done: E(RB3LYP) = -458.909549176 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0101 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 -0.000041998 0.000548819 0.002230997 2 6 0.000052253 -0.000942469 -0.000531730 3 6 0.000093954 -0.000572471 0.000173714 4 6 -0.000101094 0.000006037 -0.000105118 5 6 0.000111648 -0.000184064 0.000027968 6 6 -0.000359563 0.000043599 -0.000206467 7 6 -0.000019121 0.000849594 0.000220912 8 1 -0.000321198 -0.000143803 0.000154518 9 1 -0.000025267 0.000008545 -0.000081929 10 1 0.000036366 0.000065949 -0.000025965 11 1 -0.000021772 -0.000074555 0.000041436 12 1 -0.000246135 0.000337444 -0.000676540 13 6 0.001972898 -0.000348939 -0.004415742 14 7 -0.001664040 -0.002945593 -0.001690963 15 1 0.000705297 -0.000709860 0.000109616 16 1 0.002231818 0.001671260 0.000868190 17 1 -0.001807229 0.001529437 0.001445920 18 6 -0.000635195 0.000970503 0.001220614 19 7 -0.000113840 0.000591785 0.000129186 20 1 0.000105371 -0.000007463 0.001347814 21 1 0.000293610 0.000381553 0.000434382 22 1 -0.000246762 -0.001075306 -0.000670812 ------------------------------------------------------------------- Cartesian Forces: Max 0.004415742 RMS 0.001035878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471572 RMS 0.000596106 Search for a local minimum. Step number 4 out of a maximum of 118 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 3 4 DE= -6.41D-04 DEPred=-5.91D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 1.4270D+00 1.9271D+00 Trust test= 1.09D+00 RLast= 6.42D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00209 0.00308 0.00596 0.01396 0.02019 Eigenvalues --- 0.02067 0.02072 0.02093 0.02108 0.02109 Eigenvalues --- 0.02112 0.02115 0.04381 0.04813 0.04842 Eigenvalues --- 0.04968 0.05371 0.05410 0.05441 0.05962 Eigenvalues --- 0.08932 0.09130 0.12583 0.15892 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16029 0.16390 Eigenvalues --- 0.16446 0.17159 0.20995 0.22005 0.22016 Eigenvalues --- 0.23489 0.23821 0.24816 0.28606 0.30562 Eigenvalues --- 0.33419 0.33903 0.33999 0.34602 0.35060 Eigenvalues --- 0.35096 0.35147 0.35153 0.35167 0.35204 Eigenvalues --- 0.39429 0.41425 0.41502 0.43344 0.43500 Eigenvalues --- 0.45098 0.45463 0.45905 0.46021 1.26429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.45092876D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.34175 -0.34175 Iteration 1 RMS(Cart)= 0.05745355 RMS(Int)= 0.00098057 Iteration 2 RMS(Cart)= 0.00160802 RMS(Int)= 0.00001995 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00001995 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87032 -0.00098 0.00183 -0.00404 -0.00221 2.86811 R2 2.91807 0.00125 -0.00093 0.00457 0.00364 2.92172 R3 2.07144 -0.00030 -0.00065 -0.00074 -0.00139 2.07004 R4 2.06583 0.00053 -0.00092 0.00226 0.00135 2.06718 R5 2.65101 -0.00062 0.00039 -0.00158 -0.00118 2.64982 R6 2.64563 0.00048 -0.00039 0.00136 0.00098 2.64661 R7 2.63658 -0.00006 0.00007 -0.00012 -0.00005 2.63654 R8 2.05542 0.00005 0.00018 -0.00006 0.00012 2.05555 R9 2.64091 0.00016 0.00051 -0.00010 0.00041 2.64132 R10 2.05269 0.00002 0.00001 0.00007 0.00008 2.05277 R11 2.63737 0.00031 -0.00028 0.00095 0.00066 2.63804 R12 2.05291 -0.00002 0.00005 -0.00007 -0.00001 2.05290 R13 2.63983 -0.00027 0.00043 -0.00053 -0.00010 2.63973 R14 2.05280 -0.00002 0.00006 -0.00009 -0.00003 2.05277 R15 2.05383 0.00017 -0.00002 0.00050 0.00048 2.05431 R16 2.87888 -0.00075 0.00389 -0.00444 -0.00055 2.87833 R17 2.77001 0.00196 -0.00271 0.00629 0.00358 2.77358 R18 2.06381 0.00057 0.00032 0.00125 0.00156 2.06537 R19 1.94220 -0.00027 -0.00088 0.00023 -0.00065 1.94155 R20 1.94269 -0.00043 0.00006 -0.00117 -0.00111 1.94157 R21 1.94125 0.00076 0.00277 -0.00063 0.00215 1.94339 R22 2.18983 0.00056 0.00004 0.00040 0.00043 2.19026 A1 1.93390 0.00122 -0.00762 0.00785 0.00018 1.93408 A2 1.93292 -0.00045 0.00310 -0.00831 -0.00520 1.92771 A3 1.92766 -0.00030 0.00020 0.00449 0.00460 1.93227 A4 1.88240 -0.00051 0.00265 -0.00656 -0.00390 1.87850 A5 1.89947 0.00004 -0.00130 0.00699 0.00564 1.90510 A6 1.88608 -0.00003 0.00334 -0.00478 -0.00144 1.88464 A7 2.10538 -0.00095 -0.00269 -0.00374 -0.00648 2.09890 A8 2.10037 0.00057 0.00228 0.00245 0.00468 2.10504 A9 2.07742 0.00039 0.00044 0.00127 0.00169 2.07910 A10 2.10254 -0.00010 -0.00033 -0.00015 -0.00047 2.10208 A11 2.09885 -0.00070 -0.00075 -0.00435 -0.00511 2.09374 A12 2.08167 0.00081 0.00107 0.00457 0.00563 2.08730 A13 2.09671 -0.00006 -0.00013 -0.00038 -0.00051 2.09620 A14 2.08858 0.00007 0.00032 0.00037 0.00069 2.08927 A15 2.09787 -0.00001 -0.00019 0.00001 -0.00017 2.09770 A16 2.08985 0.00013 0.00028 0.00054 0.00081 2.09066 A17 2.09654 -0.00009 0.00011 -0.00062 -0.00051 2.09603 A18 2.09678 -0.00004 -0.00039 0.00010 -0.00029 2.09649 A19 2.09633 -0.00013 -0.00013 -0.00013 -0.00026 2.09607 A20 2.09741 0.00015 -0.00006 0.00050 0.00043 2.09785 A21 2.08944 -0.00002 0.00019 -0.00037 -0.00018 2.08926 A22 2.10348 -0.00022 -0.00014 -0.00111 -0.00124 2.10224 A23 2.08794 0.00039 -0.00008 0.00247 0.00238 2.09032 A24 2.09176 -0.00018 0.00022 -0.00135 -0.00115 2.09061 A25 1.93613 -0.00098 -0.00032 -0.00097 -0.00129 1.93484 A26 1.96669 0.00002 0.00114 -0.00214 -0.00101 1.96568 A27 1.93404 -0.00036 -0.00032 -0.00465 -0.00498 1.92906 A28 1.88870 0.00063 -0.00246 0.00338 0.00091 1.88962 A29 1.82760 0.00130 0.00029 0.00877 0.00907 1.83667 A30 1.90495 -0.00050 0.00159 -0.00350 -0.00193 1.90302 A31 1.95658 0.00034 0.00051 -0.00285 -0.00236 1.95421 A32 1.92431 -0.00024 -0.00211 0.00146 -0.00066 1.92366 A33 1.97385 -0.00247 0.00117 -0.01168 -0.01053 1.96332 A34 1.88309 -0.00082 0.00439 -0.01138 -0.00700 1.87609 A35 1.87404 0.00093 0.00094 0.00282 0.00373 1.87777 A36 1.84639 0.00245 -0.00491 0.02286 0.01796 1.86434 A37 3.13454 0.00006 0.00457 -0.00712 -0.00254 3.13200 A38 3.16277 -0.00044 0.00528 -0.01738 -0.01210 3.15067 D1 -1.30164 0.00007 -0.07906 -0.00169 -0.08075 -1.38238 D2 1.83245 0.00003 -0.08741 -0.00408 -0.09147 1.74098 D3 0.78659 -0.00007 -0.07865 -0.01021 -0.08888 0.69772 D4 -2.36250 -0.00011 -0.08700 -0.01260 -0.09959 -2.46210 D5 2.87536 -0.00059 -0.07241 -0.01863 -0.09105 2.78431 D6 -0.27373 -0.00063 -0.08076 -0.02101 -0.10177 -0.37550 D7 3.00749 0.00030 -0.00426 0.04901 0.04472 3.05222 D8 -1.15501 0.00042 -0.00688 0.05116 0.04426 -1.11075 D9 0.98521 -0.00048 -0.00424 0.04163 0.03738 1.02259 D10 0.88924 0.00043 -0.00517 0.05866 0.05349 0.94272 D11 3.00991 0.00056 -0.00778 0.06081 0.05303 3.06294 D12 -1.13305 -0.00035 -0.00514 0.05128 0.04615 -1.08691 D13 -1.15286 0.00072 -0.00986 0.06416 0.05432 -1.09854 D14 0.96782 0.00085 -0.01247 0.06631 0.05386 1.02167 D15 3.10804 -0.00005 -0.00983 0.05678 0.04698 -3.12817 D16 3.12613 0.00003 -0.01007 0.00403 -0.00598 3.12015 D17 -0.03170 0.00013 -0.01079 0.00900 -0.00175 -0.03346 D18 -0.00806 0.00007 -0.00181 0.00638 0.00457 -0.00349 D19 3.11730 0.00018 -0.00253 0.01135 0.00879 3.12609 D20 -3.12897 -0.00002 0.01032 -0.00322 0.00717 -3.12180 D21 0.01120 0.00011 0.01103 0.00244 0.01353 0.02473 D22 0.00524 -0.00007 0.00214 -0.00559 -0.00347 0.00177 D23 -3.13778 0.00006 0.00284 0.00007 0.00289 -3.13488 D24 0.00432 -0.00003 0.00011 -0.00272 -0.00260 0.00172 D25 3.14013 -0.00001 -0.00008 -0.00175 -0.00183 3.13830 D26 -3.12119 -0.00012 0.00083 -0.00755 -0.00670 -3.12790 D27 0.01462 -0.00010 0.00065 -0.00659 -0.00594 0.00868 D28 0.00233 -0.00002 0.00130 -0.00183 -0.00054 0.00179 D29 3.13700 0.00004 -0.00014 0.00153 0.00139 3.13838 D30 -3.13345 -0.00004 0.00148 -0.00280 -0.00132 -3.13476 D31 0.00122 0.00003 0.00005 0.00056 0.00061 0.00183 D32 -0.00515 0.00002 -0.00097 0.00262 0.00164 -0.00350 D33 3.13472 0.00001 -0.00209 0.00157 -0.00050 3.13421 D34 -3.13981 -0.00004 0.00046 -0.00074 -0.00029 -3.14009 D35 0.00006 -0.00005 -0.00065 -0.00179 -0.00243 -0.00238 D36 0.00133 0.00002 -0.00076 0.00113 0.00039 0.00172 D37 -3.13883 -0.00011 -0.00146 -0.00455 -0.00598 3.13837 D38 -3.13854 0.00003 0.00035 0.00218 0.00252 -3.13602 D39 0.00448 -0.00010 -0.00036 -0.00350 -0.00385 0.00063 D40 -3.05538 0.00013 -0.02942 0.00451 -0.02490 -3.08028 D41 -0.95711 -0.00085 -0.02497 -0.01079 -0.03575 -0.99286 D42 1.10600 0.00049 -0.03189 0.01157 -0.02034 1.08566 D43 1.06199 0.00031 -0.02895 0.00552 -0.02342 1.03858 D44 -3.12293 -0.00067 -0.02449 -0.00978 -0.03427 3.12599 D45 -1.05982 0.00067 -0.03142 0.01258 -0.01885 -1.07867 D46 -0.96818 -0.00005 -0.02980 0.00364 -0.02616 -0.99434 D47 1.13009 -0.00103 -0.02535 -0.01167 -0.03701 1.09308 D48 -3.08999 0.00031 -0.03227 0.01069 -0.02159 -3.11159 Item Value Threshold Converged? Maximum Force 0.002472 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.188915 0.001800 NO RMS Displacement 0.057335 0.001200 NO Predicted change in Energy=-2.387120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045760 -0.131542 -0.023076 2 6 0 0.018527 -0.125073 1.494405 3 6 0 1.184696 -0.399210 2.223196 4 6 0 1.170024 -0.369206 3.617991 5 6 0 -0.011738 -0.066677 4.300304 6 6 0 -1.177739 0.203230 3.581708 7 6 0 -1.162224 0.175118 2.185194 8 1 0 -2.073867 0.383147 1.630757 9 1 0 -2.101520 0.432384 4.105273 10 1 0 -0.023699 -0.046289 5.386394 11 1 0 2.079582 -0.586515 4.170701 12 1 0 2.105798 -0.648169 1.700907 13 6 0 0.643971 1.186121 -0.567458 14 7 0 0.788513 1.130828 -2.082722 15 1 0 1.238144 1.975424 -2.457003 16 1 0 1.366905 0.326532 -2.355111 17 1 0 -0.115723 1.022476 -2.560450 18 6 0 -0.169187 2.359130 -0.225387 19 7 0 -0.818736 3.277342 0.054506 20 1 0 1.658213 1.332364 -0.187382 21 1 0 0.667235 -0.955069 -0.391204 22 1 0 -0.962194 -0.262190 -0.427534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517739 0.000000 3 C 2.532698 1.402226 0.000000 4 C 3.818091 2.427996 1.395195 0.000000 5 C 4.324249 2.806670 2.420002 1.397726 0.000000 6 C 3.821451 2.428100 2.790983 2.416814 1.395990 7 C 2.535689 1.400527 2.416470 2.790802 2.419870 8 H 2.737314 2.157543 3.403130 3.877881 3.403115 9 H 4.687440 3.409104 3.877238 3.403379 2.157379 10 H 5.410588 3.893016 3.404497 2.157893 1.086348 11 H 4.683076 3.409317 2.151438 1.086282 2.158854 12 H 2.735466 2.161706 1.087748 2.151443 3.402787 13 C 1.546106 2.522239 3.254751 4.495971 5.068980 14 N 2.527331 3.868592 4.586819 5.907096 6.543504 15 H 3.432941 4.638230 5.248429 6.512103 7.168932 16 H 2.719126 4.103759 4.639051 6.016707 6.808070 17 H 2.792150 4.216247 5.157087 6.462435 6.947447 18 C 2.508102 3.027240 3.928994 4.899883 5.137237 19 N 3.517650 3.788238 4.715293 5.472742 5.464477 20 H 2.184037 2.764253 3.005570 4.196967 4.988524 21 H 1.095421 2.159916 2.722468 4.082852 4.822913 22 H 1.093905 2.162051 3.413837 4.574285 4.826391 6 7 8 9 10 6 C 0.000000 7 C 1.396883 0.000000 8 H 2.154443 1.087092 0.000000 9 H 1.086279 2.152944 2.475161 0.000000 10 H 2.156609 3.404841 4.300281 2.487516 0.000000 11 H 3.403050 3.877064 4.964141 4.303957 2.488683 12 H 3.878648 3.404747 4.305593 4.964886 4.298818 13 C 4.636840 3.444062 3.586581 5.471769 6.116615 14 N 6.067319 4.788931 4.747860 6.865231 7.604801 15 H 6.741157 5.527464 5.496776 7.523151 8.197466 16 H 6.460359 5.199403 5.265858 7.333331 7.874241 17 H 6.286903 4.932983 4.670041 6.980220 8.018919 18 C 4.489883 3.401019 3.313244 5.118680 6.107315 19 N 4.692569 3.779102 3.526512 5.113515 6.333060 20 H 4.850114 3.863055 4.258528 5.776888 5.983017 21 H 4.530962 3.355901 3.659616 5.459793 5.889305 22 H 4.041918 2.656614 2.426693 4.725129 5.893145 11 12 13 14 15 11 H 0.000000 12 H 2.470703 0.000000 13 C 5.258647 3.262979 0.000000 14 N 6.612219 4.383597 1.523147 0.000000 15 H 7.155279 4.992422 2.132234 1.027423 0.000000 16 H 6.627804 4.236423 2.111215 1.027436 1.657048 17 H 7.260621 5.087767 2.139143 1.028400 1.658846 18 C 5.749729 4.234384 1.467716 2.423966 2.666068 19 N 6.346078 5.164608 2.626701 3.429069 3.497631 20 H 4.780433 2.772810 1.092946 2.095068 2.396073 21 H 4.789733 2.557455 2.148558 2.688291 3.630599 22 H 5.522804 3.753907 2.167245 2.783006 3.737265 16 17 18 19 20 16 H 0.000000 17 H 1.650663 0.000000 18 C 3.320656 2.691101 0.000000 19 N 4.392102 3.523726 1.159037 0.000000 20 H 2.407407 2.978982 2.096445 3.158596 0.000000 21 H 2.447237 3.037982 3.422135 4.507779 2.501185 22 H 3.080073 2.629869 2.746096 3.575085 3.076818 21 22 21 H 0.000000 22 H 1.771000 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.875596 -0.735331 0.874140 2 6 0 0.549818 -0.409909 0.466924 3 6 0 1.259865 -1.277976 -0.374818 4 6 0 2.561333 -0.969959 -0.772155 5 6 0 3.168676 0.208933 -0.330582 6 6 0 2.469625 1.076048 0.510980 7 6 0 1.165856 0.768369 0.906962 8 1 0 0.627266 1.445772 1.564849 9 1 0 2.937648 1.990682 0.863688 10 1 0 4.183128 0.447148 -0.637652 11 1 0 3.101549 -1.652497 -1.422015 12 1 0 0.799871 -2.203839 -0.713018 13 6 0 -1.865724 -0.377702 -0.258199 14 7 0 -3.279363 -0.818940 0.098048 15 1 0 -3.941645 -0.641724 -0.667180 16 1 0 -3.297607 -1.827160 0.294986 17 1 0 -3.639668 -0.345350 0.936796 18 6 0 -1.892730 1.060175 -0.551403 19 7 0 -1.901725 2.197376 -0.775147 20 1 0 -1.616296 -0.923182 -1.171855 21 1 0 -0.979812 -1.806162 1.080069 22 1 0 -1.153556 -0.188624 1.779942 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1445421 0.6739052 0.5850785 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.0721273155 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999980 -0.005405 0.003355 0.000067 Ang= -0.73 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= 9271692. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1484 958. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1391 603. Error on total polarization charges = 0.00619 SCF Done: E(RB3LYP) = -458.909840313 A.U. after 10 cycles NFock= 10 Conv=0.99D-08 -V/T= 2.0101 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 0.000070034 0.000265757 0.001498588 2 6 0.000165306 -0.000273192 -0.000475862 3 6 -0.000023257 -0.000316001 0.000188830 4 6 -0.000117497 0.000044831 0.000130795 5 6 0.000270900 -0.000076825 -0.000064694 6 6 -0.000139925 -0.000103795 -0.000344523 7 6 -0.000150988 0.000077124 0.000212980 8 1 0.000057488 -0.000082397 0.000049714 9 1 0.000007358 0.000037570 -0.000028449 10 1 0.000013208 -0.000008159 -0.000009250 11 1 -0.000037338 -0.000040839 0.000042530 12 1 -0.000143935 0.000065980 -0.000171928 13 6 0.000419859 -0.000360100 -0.002844255 14 7 -0.001536620 -0.001464299 0.000120095 15 1 0.000388376 -0.000249486 -0.000108435 16 1 0.000943808 0.000565285 0.000281097 17 1 0.000186756 0.000509739 0.000614971 18 6 0.000097448 0.001186578 0.000992880 19 7 -0.000105282 0.000025191 -0.000176633 20 1 -0.000316209 0.000141960 0.000540633 21 1 0.000201486 0.000277291 -0.000108213 22 1 -0.000250977 -0.000222214 -0.000340871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002844255 RMS 0.000571003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649250 RMS 0.000347679 Search for a local minimum. Step number 5 out of a maximum of 118 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 4 5 DE= -2.91D-04 DEPred=-2.39D-04 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 2.4000D+00 8.5424D-01 Trust test= 1.22D+00 RLast= 2.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00174 0.00432 0.00595 0.01416 0.02018 Eigenvalues --- 0.02061 0.02073 0.02093 0.02108 0.02109 Eigenvalues --- 0.02113 0.02115 0.04090 0.04733 0.04853 Eigenvalues --- 0.04969 0.05232 0.05384 0.05514 0.05705 Eigenvalues --- 0.08892 0.08991 0.12574 0.14696 0.15916 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16083 Eigenvalues --- 0.16404 0.17164 0.21276 0.21996 0.22028 Eigenvalues --- 0.23378 0.23607 0.24779 0.28477 0.30430 Eigenvalues --- 0.33400 0.33576 0.33977 0.34573 0.34912 Eigenvalues --- 0.35072 0.35147 0.35158 0.35170 0.35201 Eigenvalues --- 0.39692 0.41427 0.41484 0.43359 0.43505 Eigenvalues --- 0.45095 0.45464 0.45919 0.46003 1.26434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.72802358D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.82901 0.45304 -0.28205 Iteration 1 RMS(Cart)= 0.04118643 RMS(Int)= 0.00059001 Iteration 2 RMS(Cart)= 0.00081040 RMS(Int)= 0.00001725 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86811 -0.00045 0.00189 -0.00429 -0.00240 2.86571 R2 2.92172 0.00048 -0.00139 0.00460 0.00321 2.92493 R3 2.07004 -0.00006 -0.00030 -0.00032 -0.00061 2.06943 R4 2.06718 0.00039 -0.00099 0.00263 0.00164 2.06882 R5 2.64982 -0.00006 0.00052 -0.00110 -0.00057 2.64925 R6 2.64661 0.00002 -0.00049 0.00094 0.00046 2.64707 R7 2.63654 -0.00000 0.00007 -0.00006 0.00001 2.63655 R8 2.05555 -0.00005 0.00013 -0.00021 -0.00008 2.05547 R9 2.64132 -0.00022 0.00035 -0.00066 -0.00031 2.64101 R10 2.05277 0.00001 -0.00001 0.00006 0.00005 2.05283 R11 2.63804 0.00019 -0.00035 0.00108 0.00073 2.63877 R12 2.05290 -0.00001 0.00005 -0.00007 -0.00003 2.05287 R13 2.63973 -0.00026 0.00037 -0.00105 -0.00068 2.63905 R14 2.05277 -0.00002 0.00005 -0.00010 -0.00005 2.05272 R15 2.05431 -0.00010 -0.00010 -0.00002 -0.00012 2.05419 R16 2.87833 -0.00087 0.00331 -0.00666 -0.00336 2.87497 R17 2.77358 0.00116 -0.00285 0.00813 0.00529 2.77887 R18 2.06537 -0.00009 -0.00001 0.00043 0.00043 2.06579 R19 1.94155 -0.00001 -0.00061 0.00022 -0.00040 1.94115 R20 1.94157 0.00001 0.00024 -0.00060 -0.00037 1.94121 R21 1.94339 -0.00049 0.00192 -0.00165 0.00027 1.94367 R22 2.19026 0.00004 -0.00004 0.00029 0.00025 2.19051 A1 1.93408 0.00165 -0.00632 0.01651 0.01016 1.94425 A2 1.92771 -0.00046 0.00345 -0.00894 -0.00547 1.92225 A3 1.93227 -0.00027 -0.00062 0.00461 0.00392 1.93619 A4 1.87850 -0.00076 0.00285 -0.01136 -0.00850 1.87001 A5 1.90510 -0.00042 -0.00204 0.00409 0.00199 1.90710 A6 1.88464 0.00021 0.00300 -0.00579 -0.00281 1.88183 A7 2.09890 -0.00019 -0.00111 -0.00158 -0.00275 2.09615 A8 2.10504 0.00017 0.00108 0.00112 0.00214 2.10719 A9 2.07910 0.00002 0.00008 0.00063 0.00068 2.07979 A10 2.10208 0.00006 -0.00019 0.00028 0.00011 2.10219 A11 2.09374 -0.00026 0.00025 -0.00386 -0.00361 2.09013 A12 2.08730 0.00020 -0.00008 0.00361 0.00352 2.09083 A13 2.09620 -0.00010 -0.00002 -0.00061 -0.00063 2.09557 A14 2.08927 0.00009 0.00014 0.00063 0.00077 2.09005 A15 2.09770 0.00001 -0.00012 -0.00002 -0.00015 2.09755 A16 2.09066 0.00004 0.00009 0.00042 0.00050 2.09116 A17 2.09603 -0.00005 0.00018 -0.00065 -0.00048 2.09555 A18 2.09649 0.00001 -0.00027 0.00024 -0.00003 2.09646 A19 2.09607 0.00004 -0.00006 0.00011 0.00005 2.09612 A20 2.09785 -0.00001 -0.00012 0.00034 0.00022 2.09807 A21 2.08926 -0.00003 0.00019 -0.00045 -0.00027 2.08899 A22 2.10224 -0.00007 0.00010 -0.00083 -0.00072 2.10152 A23 2.09032 0.00004 -0.00047 0.00154 0.00106 2.09138 A24 2.09061 0.00003 0.00037 -0.00072 -0.00036 2.09025 A25 1.93484 -0.00132 -0.00005 -0.00542 -0.00547 1.92937 A26 1.96568 0.00057 0.00111 0.00286 0.00397 1.96965 A27 1.92906 0.00003 0.00059 -0.00574 -0.00514 1.92392 A28 1.88962 0.00068 -0.00219 0.00874 0.00655 1.89617 A29 1.83667 0.00061 -0.00131 0.00933 0.00801 1.84467 A30 1.90302 -0.00055 0.00164 -0.00920 -0.00757 1.89545 A31 1.95421 0.00022 0.00083 -0.00208 -0.00126 1.95295 A32 1.92366 -0.00025 -0.00163 -0.00064 -0.00229 1.92136 A33 1.96332 -0.00044 0.00277 -0.00853 -0.00577 1.95755 A34 1.87609 -0.00038 0.00482 -0.01420 -0.00940 1.86669 A35 1.87777 0.00013 0.00014 0.00252 0.00266 1.88044 A36 1.86434 0.00074 -0.00712 0.02383 0.01670 1.88104 A37 3.13200 0.00041 0.00421 0.00533 0.00954 3.14154 A38 3.15067 0.00020 0.00643 -0.00513 0.00130 3.15197 D1 -1.38238 0.00007 -0.05144 0.00296 -0.04846 -1.43085 D2 1.74098 0.00020 -0.05650 0.01391 -0.04257 1.69842 D3 0.69772 -0.00012 -0.04971 -0.00639 -0.05612 0.64160 D4 -2.46210 0.00001 -0.05477 0.00455 -0.05022 -2.51232 D5 2.78431 -0.00033 -0.04419 -0.01644 -0.06064 2.72367 D6 -0.37550 -0.00020 -0.04925 -0.00549 -0.05475 -0.43025 D7 3.05222 -0.00035 -0.01117 -0.01731 -0.02849 3.02372 D8 -1.11075 -0.00002 -0.01324 -0.00794 -0.02120 -1.13195 D9 1.02259 -0.00032 -0.00989 -0.02200 -0.03191 0.99068 D10 0.94272 -0.00029 -0.01341 -0.00903 -0.02243 0.92029 D11 3.06294 0.00004 -0.01549 0.00034 -0.01514 3.04780 D12 -1.08691 -0.00026 -0.01213 -0.01372 -0.02585 -1.11276 D13 -1.09854 0.00010 -0.01743 0.00192 -0.01550 -1.11404 D14 1.02167 0.00043 -0.01950 0.01129 -0.00821 1.01347 D15 -3.12817 0.00013 -0.01615 -0.00277 -0.01892 3.13610 D16 3.12015 0.00008 -0.00729 0.01074 0.00350 3.12365 D17 -0.03346 0.00010 -0.00861 0.01449 0.00592 -0.02754 D18 -0.00349 -0.00005 -0.00228 -0.00004 -0.00232 -0.00581 D19 3.12609 -0.00003 -0.00360 0.00371 0.00010 3.12619 D20 -3.12180 -0.00009 0.00729 -0.01091 -0.00357 -3.12537 D21 0.02473 -0.00005 0.00679 -0.00621 0.00062 0.02534 D22 0.00177 0.00004 0.00236 -0.00011 0.00224 0.00401 D23 -3.13488 0.00008 0.00185 0.00459 0.00642 -3.12846 D24 0.00172 0.00002 0.00053 0.00023 0.00077 0.00249 D25 3.13830 0.00000 0.00024 -0.00030 -0.00005 3.13825 D26 -3.12790 0.00001 0.00184 -0.00345 -0.00160 -3.12950 D27 0.00868 -0.00001 0.00155 -0.00398 -0.00242 0.00626 D28 0.00179 0.00002 0.00116 -0.00027 0.00089 0.00268 D29 3.13838 0.00000 -0.00035 0.00081 0.00045 3.13884 D30 -3.13476 0.00003 0.00145 0.00026 0.00171 -3.13305 D31 0.00183 0.00002 -0.00007 0.00134 0.00127 0.00310 D32 -0.00350 -0.00002 -0.00108 0.00012 -0.00097 -0.00447 D33 3.13421 -0.00001 -0.00164 0.00057 -0.00106 3.13316 D34 -3.14009 -0.00001 0.00043 -0.00096 -0.00053 -3.14063 D35 -0.00238 0.00001 -0.00012 -0.00050 -0.00062 -0.00299 D36 0.00172 -0.00000 -0.00069 0.00007 -0.00061 0.00111 D37 3.13837 -0.00004 -0.00019 -0.00462 -0.00479 3.13358 D38 -3.13602 -0.00002 -0.00014 -0.00038 -0.00052 -3.13654 D39 0.00063 -0.00006 0.00036 -0.00507 -0.00470 -0.00407 D40 -3.08028 0.00033 -0.02002 0.00745 -0.01257 -3.09285 D41 -0.99286 -0.00017 -0.01449 -0.01224 -0.02672 -1.01959 D42 1.08566 0.00031 -0.02284 0.01187 -0.01096 1.07470 D43 1.03858 0.00002 -0.01989 0.00145 -0.01843 1.02014 D44 3.12599 -0.00048 -0.01436 -0.01823 -0.03258 3.09341 D45 -1.07867 0.00000 -0.02271 0.00588 -0.01682 -1.09549 D46 -0.99434 0.00003 -0.02012 0.00326 -0.01688 -1.01122 D47 1.09308 -0.00047 -0.01459 -0.01643 -0.03103 1.06205 D48 -3.11159 0.00001 -0.02294 0.00768 -0.01527 -3.12685 Item Value Threshold Converged? Maximum Force 0.001649 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.150162 0.001800 NO RMS Displacement 0.041205 0.001200 NO Predicted change in Energy=-8.824637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051620 -0.118979 -0.016707 2 6 0 0.023181 -0.118058 1.499494 3 6 0 1.181700 -0.430152 2.224625 4 6 0 1.169337 -0.410650 3.619634 5 6 0 -0.003350 -0.081504 4.304940 6 6 0 -1.162895 0.224492 3.589620 7 6 0 -1.149512 0.206941 2.193270 8 1 0 -2.057246 0.438745 1.641983 9 1 0 -2.079981 0.473553 4.115802 10 1 0 -0.013642 -0.068824 5.391151 11 1 0 2.072673 -0.657442 4.170222 12 1 0 2.093752 -0.697930 1.695889 13 6 0 0.624070 1.207725 -0.571562 14 7 0 0.799247 1.123965 -2.080491 15 1 0 1.221412 1.977789 -2.465104 16 1 0 1.425599 0.345884 -2.320281 17 1 0 -0.093831 0.969445 -2.566740 18 6 0 -0.222252 2.369318 -0.260354 19 7 0 -0.898198 3.278808 -0.016225 20 1 0 1.623898 1.386442 -0.167304 21 1 0 0.695900 -0.926002 -0.381194 22 1 0 -0.950742 -0.279407 -0.426660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516468 0.000000 3 C 2.529324 1.401922 0.000000 4 C 3.815408 2.427814 1.395200 0.000000 5 C 4.322160 2.805810 2.419424 1.397560 0.000000 6 C 3.820813 2.427497 2.790859 2.417356 1.396375 7 C 2.536325 1.400771 2.416904 2.791593 2.419925 8 H 2.740370 2.158358 3.403708 3.878584 3.403012 9 H 4.687478 3.408572 3.877086 3.403831 2.157837 10 H 5.408484 3.892143 3.403864 2.157442 1.086333 11 H 4.680274 3.409419 2.151938 1.086310 2.158639 12 H 2.727356 2.159186 1.087706 2.153571 3.403669 13 C 1.547807 2.531411 3.288200 4.525769 5.082917 14 N 2.522511 3.867970 4.592993 5.914680 6.547599 15 H 3.429213 4.641807 5.271937 6.536926 7.181521 16 H 2.722199 4.095448 4.617130 5.993380 6.791032 17 H 2.776417 4.210773 5.151993 6.463086 6.952170 18 C 2.515152 3.056851 3.997904 4.971826 5.186170 19 N 3.528047 3.832107 4.806639 5.577300 5.546614 20 H 2.181979 2.757541 3.035931 4.216286 4.980339 21 H 1.095095 2.154603 2.696695 4.061571 4.812690 22 H 1.094773 2.164399 3.405781 4.569951 4.829571 6 7 8 9 10 6 C 0.000000 7 C 1.396524 0.000000 8 H 2.153847 1.087029 0.000000 9 H 1.086253 2.152437 2.474169 0.000000 10 H 2.156926 3.404804 4.300024 2.488060 0.000000 11 H 3.403499 3.877882 4.964861 4.304259 2.487941 12 H 3.878508 3.403665 4.304151 4.964715 4.300214 13 C 4.634158 3.433870 3.560978 5.460978 6.131085 14 N 6.067060 4.785774 4.741929 6.863457 7.609795 15 H 6.739336 5.518844 5.475986 7.514669 8.211865 16 H 6.453059 5.198332 5.276208 7.329977 7.855545 17 H 6.292743 4.934934 4.674397 6.989068 8.025738 18 C 4.506372 3.399406 3.273103 5.118186 6.158536 19 N 4.732972 3.792281 3.486976 5.132224 6.420966 20 H 4.819836 3.828229 4.209807 5.735598 5.974593 21 H 4.532783 3.364071 3.679075 5.466923 5.878620 22 H 4.053323 2.672092 2.453442 4.740896 5.896560 11 12 13 14 15 11 H 0.000000 12 H 2.474753 0.000000 13 C 5.297340 3.306482 0.000000 14 N 6.623174 4.388177 1.521371 0.000000 15 H 7.190037 5.023377 2.129629 1.027213 0.000000 16 H 6.599393 4.203046 2.107899 1.027242 1.650994 17 H 7.261346 5.073033 2.133751 1.028543 1.660407 18 C 5.835919 4.312629 1.470513 2.430486 2.664279 19 N 6.468885 5.262846 2.629655 3.433055 3.490330 20 H 4.815910 2.834935 1.093171 2.099817 2.406568 21 H 4.762669 2.514017 2.143406 2.664706 3.612596 22 H 5.515004 3.734878 2.170850 2.786947 3.737438 16 17 18 19 20 16 H 0.000000 17 H 1.660795 0.000000 18 C 3.324605 2.701028 0.000000 19 N 4.394400 3.533453 1.159170 0.000000 20 H 2.399457 2.980230 2.093556 3.156714 0.000000 21 H 2.431093 2.998834 3.422972 4.511627 2.500865 22 H 3.102223 2.621807 2.752108 3.582194 3.077514 21 22 21 H 0.000000 22 H 1.769627 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.862748 -0.736344 0.858647 2 6 0 0.560546 -0.401256 0.456620 3 6 0 1.292584 -1.289258 -0.343979 4 6 0 2.595051 -0.978427 -0.735832 5 6 0 3.180879 0.223262 -0.328493 6 6 0 2.460186 1.109971 0.474133 7 6 0 1.155744 0.799431 0.864358 8 1 0 0.602369 1.490226 1.495397 9 1 0 2.912041 2.042162 0.800926 10 1 0 4.195924 0.464096 -0.631483 11 1 0 3.153124 -1.676193 -1.353689 12 1 0 0.844999 -2.230830 -0.654159 13 6 0 -1.865908 -0.378298 -0.264375 14 7 0 -3.260950 -0.872215 0.088435 15 1 0 -3.934937 -0.686022 -0.664054 16 1 0 -3.248707 -1.888902 0.234806 17 1 0 -3.621416 -0.435667 0.947150 18 6 0 -1.932295 1.066198 -0.531641 19 7 0 -1.983205 2.206825 -0.731776 20 1 0 -1.595751 -0.892240 -1.190604 21 1 0 -0.958397 -1.810982 1.046362 22 1 0 -1.144403 -0.209589 1.776105 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1412581 0.6713493 0.5769465 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.2768739570 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.001589 -0.000494 -0.005497 Ang= 0.66 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= 9229548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 812 424. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 5.92D-12 for 1181 811. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -458.909915882 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0102 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 -0.000032327 -0.000023423 0.000299179 2 6 -0.000127041 0.000065206 -0.000387261 3 6 -0.000008164 0.000072092 0.000044982 4 6 -0.000058023 0.000006429 0.000092564 5 6 0.000081625 -0.000014533 -0.000049479 6 6 0.000050426 -0.000024280 -0.000078942 7 6 -0.000061476 -0.000150535 0.000059311 8 1 0.000113983 0.000061681 -0.000067949 9 1 0.000012545 0.000008060 0.000036270 10 1 -0.000036306 -0.000033727 0.000007796 11 1 -0.000029620 -0.000014197 0.000002787 12 1 0.000081794 0.000097337 0.000152459 13 6 -0.000466191 0.000152453 0.000384178 14 7 -0.000443376 0.000667141 0.001395890 15 1 -0.000109592 0.000486184 -0.000242715 16 1 -0.000465281 -0.000446405 -0.000374157 17 1 0.001247276 -0.000325044 -0.000046223 18 6 0.000110439 -0.000219433 -0.000900458 19 7 0.000119382 -0.000217776 0.000224987 20 1 -0.000137628 -0.000111386 -0.000299240 21 1 0.000131349 -0.000235532 -0.000120060 22 1 0.000026206 0.000199688 -0.000133917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001395890 RMS 0.000329145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000984036 RMS 0.000226712 Search for a local minimum. Step number 6 out of a maximum of 118 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 4 5 6 DE= -7.56D-05 DEPred=-8.82D-05 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 2.4000D+00 4.8618D-01 Trust test= 8.56D-01 RLast= 1.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00143 0.00429 0.00593 0.01433 0.02012 Eigenvalues --- 0.02067 0.02073 0.02091 0.02107 0.02109 Eigenvalues --- 0.02113 0.02115 0.04222 0.04730 0.04915 Eigenvalues --- 0.04995 0.05347 0.05539 0.05616 0.06220 Eigenvalues --- 0.08988 0.09168 0.12717 0.15910 0.15957 Eigenvalues --- 0.16000 0.16000 0.16001 0.16064 0.16213 Eigenvalues --- 0.17154 0.17291 0.21452 0.21991 0.22024 Eigenvalues --- 0.23556 0.24157 0.25004 0.28526 0.30345 Eigenvalues --- 0.33250 0.33574 0.33971 0.34569 0.35067 Eigenvalues --- 0.35146 0.35157 0.35159 0.35199 0.36507 Eigenvalues --- 0.39875 0.41450 0.41504 0.43377 0.43779 Eigenvalues --- 0.45185 0.45466 0.45927 0.45982 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-3.29661869D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03776 -0.17127 0.24187 -0.10835 Iteration 1 RMS(Cart)= 0.01539601 RMS(Int)= 0.00008025 Iteration 2 RMS(Cart)= 0.00011190 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86571 -0.00016 0.00079 -0.00126 -0.00047 2.86524 R2 2.92493 -0.00020 -0.00066 0.00032 -0.00034 2.92459 R3 2.06943 0.00028 -0.00004 0.00058 0.00054 2.06997 R4 2.06882 0.00001 -0.00041 0.00039 -0.00001 2.06881 R5 2.64925 0.00020 0.00026 0.00003 0.00030 2.64955 R6 2.64707 -0.00007 -0.00024 0.00012 -0.00011 2.64696 R7 2.63655 -0.00004 0.00003 -0.00016 -0.00013 2.63642 R8 2.05547 -0.00002 0.00004 -0.00004 0.00000 2.05547 R9 2.64101 -0.00020 0.00010 -0.00034 -0.00024 2.64077 R10 2.05283 -0.00001 -0.00001 -0.00002 -0.00003 2.05280 R11 2.63877 -0.00000 -0.00015 0.00011 -0.00005 2.63872 R12 2.05287 0.00001 0.00002 0.00000 0.00002 2.05289 R13 2.63905 0.00007 0.00012 -0.00000 0.00012 2.63917 R14 2.05272 0.00000 0.00002 -0.00002 0.00000 2.05272 R15 2.05419 -0.00006 -0.00008 -0.00001 -0.00009 2.05410 R16 2.87497 -0.00070 0.00118 -0.00215 -0.00097 2.87401 R17 2.77887 -0.00063 -0.00114 -0.00044 -0.00158 2.77729 R18 2.06579 -0.00027 -0.00009 -0.00039 -0.00048 2.06531 R19 1.94115 0.00043 -0.00021 0.00088 0.00067 1.94182 R20 1.94121 0.00014 0.00015 0.00007 0.00022 1.94142 R21 1.94367 -0.00098 0.00060 -0.00252 -0.00192 1.94175 R22 2.19051 -0.00020 -0.00004 -0.00008 -0.00012 2.19040 A1 1.94425 -0.00040 -0.00206 -0.00059 -0.00263 1.94162 A2 1.92225 0.00002 0.00147 -0.00131 0.00015 1.92239 A3 1.93619 0.00034 -0.00040 0.00231 0.00193 1.93812 A4 1.87001 0.00022 0.00104 0.00030 0.00133 1.87133 A5 1.90710 -0.00013 -0.00109 -0.00026 -0.00132 1.90578 A6 1.88183 -0.00003 0.00114 -0.00053 0.00060 1.88243 A7 2.09615 -0.00007 -0.00009 -0.00081 -0.00092 2.09522 A8 2.10719 0.00021 0.00018 0.00091 0.00107 2.10826 A9 2.07979 -0.00014 -0.00006 -0.00014 -0.00021 2.07958 A10 2.10219 0.00011 -0.00004 0.00031 0.00028 2.10247 A11 2.09013 0.00009 0.00031 -0.00011 0.00020 2.09033 A12 2.09083 -0.00020 -0.00028 -0.00019 -0.00047 2.09035 A13 2.09557 -0.00002 0.00000 -0.00014 -0.00013 2.09544 A14 2.09005 -0.00000 0.00004 -0.00002 0.00002 2.09007 A15 2.09755 0.00002 -0.00004 0.00016 0.00012 2.09767 A16 2.09116 -0.00001 -0.00000 -0.00000 -0.00001 2.09115 A17 2.09555 -0.00000 0.00008 -0.00009 -0.00000 2.09555 A18 2.09646 0.00002 -0.00009 0.00010 0.00002 2.09648 A19 2.09612 0.00008 -0.00000 0.00020 0.00020 2.09632 A20 2.09807 -0.00011 -0.00007 -0.00037 -0.00044 2.09762 A21 2.08899 0.00003 0.00007 0.00017 0.00024 2.08923 A22 2.10152 -0.00002 0.00009 -0.00022 -0.00012 2.10140 A23 2.09138 -0.00008 -0.00030 0.00006 -0.00025 2.09113 A24 2.09025 0.00009 0.00021 0.00018 0.00038 2.09063 A25 1.92937 0.00056 -0.00014 0.00189 0.00175 1.93112 A26 1.96965 -0.00001 0.00065 -0.00028 0.00037 1.97002 A27 1.92392 -0.00006 0.00037 -0.00043 -0.00005 1.92387 A28 1.89617 -0.00036 -0.00065 -0.00092 -0.00158 1.89459 A29 1.84467 -0.00036 -0.00081 -0.00100 -0.00181 1.84286 A30 1.89545 0.00019 0.00048 0.00067 0.00116 1.89661 A31 1.95295 -0.00000 0.00043 0.00070 0.00114 1.95409 A32 1.92136 0.00027 -0.00067 0.00184 0.00117 1.92254 A33 1.95755 0.00064 0.00156 0.00025 0.00181 1.95935 A34 1.86669 0.00010 0.00197 -0.00003 0.00195 1.86864 A35 1.88044 -0.00030 -0.00010 -0.00092 -0.00101 1.87943 A36 1.88104 -0.00077 -0.00332 -0.00200 -0.00533 1.87571 A37 3.14154 -0.00061 0.00215 -0.01209 -0.00994 3.13160 A38 3.15197 -0.00006 0.00334 -0.00405 -0.00071 3.15127 D1 -1.43085 -0.00008 -0.01611 0.00276 -0.01336 -1.44421 D2 1.69842 -0.00013 -0.01711 -0.00089 -0.01800 1.68041 D3 0.64160 -0.00004 -0.01519 0.00192 -0.01327 0.62832 D4 -2.51232 -0.00010 -0.01618 -0.00174 -0.01792 -2.53024 D5 2.72367 0.00014 -0.01309 0.00188 -0.01120 2.71247 D6 -0.43025 0.00009 -0.01408 -0.00177 -0.01584 -0.44609 D7 3.02372 -0.00016 -0.00840 -0.00272 -0.01111 3.01261 D8 -1.13195 -0.00022 -0.00889 -0.00273 -0.01161 -1.14357 D9 0.99068 -0.00002 -0.00754 -0.00237 -0.00991 0.98077 D10 0.92029 -0.00008 -0.00963 -0.00096 -0.01059 0.90970 D11 3.04780 -0.00014 -0.01012 -0.00097 -0.01109 3.03671 D12 -1.11276 0.00006 -0.00877 -0.00062 -0.00939 -1.12214 D13 -1.11404 -0.00009 -0.01096 -0.00036 -0.01133 -1.12537 D14 1.01347 -0.00015 -0.01145 -0.00038 -0.01183 1.00163 D15 3.13610 0.00005 -0.01010 -0.00002 -0.01013 3.12597 D16 3.12365 0.00000 -0.00226 0.00047 -0.00177 3.12188 D17 -0.02754 0.00001 -0.00296 0.00162 -0.00132 -0.02886 D18 -0.00581 0.00005 -0.00127 0.00406 0.00279 -0.00302 D19 3.12619 0.00006 -0.00197 0.00521 0.00324 3.12942 D20 -3.12537 0.00004 0.00218 0.00140 0.00361 -3.12176 D21 0.02534 -0.00004 0.00171 -0.00089 0.00084 0.02619 D22 0.00401 -0.00001 0.00123 -0.00222 -0.00100 0.00301 D23 -3.12846 -0.00009 0.00076 -0.00452 -0.00377 -3.13223 D24 0.00249 -0.00005 0.00041 -0.00275 -0.00234 0.00015 D25 3.13825 -0.00003 0.00022 -0.00170 -0.00148 3.13677 D26 -3.12950 -0.00005 0.00110 -0.00390 -0.00279 -3.13229 D27 0.00626 -0.00004 0.00091 -0.00285 -0.00194 0.00432 D28 0.00268 0.00000 0.00052 -0.00044 0.00008 0.00276 D29 3.13884 0.00002 -0.00021 0.00124 0.00103 3.13986 D30 -3.13305 -0.00001 0.00071 -0.00150 -0.00078 -3.13383 D31 0.00310 0.00000 -0.00002 0.00019 0.00017 0.00327 D32 -0.00447 0.00004 -0.00056 0.00227 0.00170 -0.00277 D33 3.13316 0.00005 -0.00063 0.00267 0.00204 3.13520 D34 -3.14063 0.00002 0.00017 0.00059 0.00075 -3.13987 D35 -0.00299 0.00003 0.00010 0.00099 0.00109 -0.00191 D36 0.00111 -0.00004 -0.00032 -0.00093 -0.00124 -0.00013 D37 3.13358 0.00005 0.00015 0.00136 0.00152 3.13511 D38 -3.13654 -0.00005 -0.00025 -0.00133 -0.00157 -3.13812 D39 -0.00407 0.00003 0.00022 0.00096 0.00119 -0.00288 D40 -3.09285 -0.00006 -0.00648 -0.00123 -0.00771 -3.10056 D41 -1.01959 0.00024 -0.00415 0.00039 -0.00377 -1.02335 D42 1.07470 -0.00013 -0.00781 -0.00072 -0.00852 1.06618 D43 1.02014 -0.00018 -0.00675 -0.00151 -0.00826 1.01189 D44 3.09341 0.00012 -0.00442 0.00012 -0.00431 3.08910 D45 -1.09549 -0.00025 -0.00808 -0.00099 -0.00907 -1.10456 D46 -1.01122 -0.00005 -0.00659 -0.00132 -0.00791 -1.01913 D47 1.06205 0.00025 -0.00427 0.00030 -0.00396 1.05808 D48 -3.12685 -0.00012 -0.00792 -0.00080 -0.00872 -3.13557 Item Value Threshold Converged? Maximum Force 0.000984 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.063774 0.001800 NO RMS Displacement 0.015397 0.001200 NO Predicted change in Energy=-1.517186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050496 -0.122154 -0.017830 2 6 0 0.022278 -0.121634 1.498125 3 6 0 1.179357 -0.442706 2.221939 4 6 0 1.169533 -0.422078 3.616884 5 6 0 0.001557 -0.080064 4.303672 6 6 0 -1.155788 0.237546 3.589900 7 6 0 -1.145585 0.216805 2.193502 8 1 0 -2.051167 0.459071 1.643267 9 1 0 -2.068639 0.498475 4.117693 10 1 0 -0.006655 -0.065530 5.389888 11 1 0 2.071329 -0.677236 4.166151 12 1 0 2.088634 -0.718034 1.692301 13 6 0 0.615279 1.209276 -0.568703 14 7 0 0.807850 1.127615 -2.075110 15 1 0 1.218814 1.988429 -2.457210 16 1 0 1.447557 0.358501 -2.308992 17 1 0 -0.075217 0.956190 -2.571721 18 6 0 -0.245359 2.362323 -0.269140 19 7 0 -0.931946 3.263139 -0.022843 20 1 0 1.609270 1.397925 -0.155354 21 1 0 0.699647 -0.925441 -0.382783 22 1 0 -0.950505 -0.286261 -0.429629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516217 0.000000 3 C 2.528566 1.402079 0.000000 4 C 3.814884 2.428085 1.395132 0.000000 5 C 4.321984 2.805931 2.419160 1.397433 0.000000 6 C 3.821023 2.427421 2.790513 2.417219 1.396350 7 C 2.536827 1.400712 2.416841 2.791766 2.420099 8 H 2.741177 2.158115 3.403579 3.878723 3.403248 9 H 4.688120 3.408609 3.876750 3.403526 2.157547 10 H 5.408317 3.892276 3.403644 2.157334 1.086345 11 H 4.679485 3.409643 2.151878 1.086295 2.158583 12 H 2.726468 2.159450 1.087707 2.153220 3.403256 13 C 1.547626 2.528785 3.291643 4.526329 5.077311 14 N 2.523471 3.865974 4.590050 5.910258 6.541976 15 H 3.430759 4.639908 5.273179 6.535104 7.174253 16 H 2.726213 4.093420 4.609035 5.983528 6.783110 17 H 2.775065 4.211277 5.148791 6.461258 6.953470 18 C 2.514619 3.060212 4.012914 4.985577 5.190070 19 N 3.524971 3.831524 4.819745 5.589691 5.546816 20 H 2.181589 2.749836 3.037149 4.211361 4.965089 21 H 1.095381 2.154704 2.692161 4.058510 4.812988 22 H 1.094765 2.165558 3.404644 4.570259 4.832502 6 7 8 9 10 6 C 0.000000 7 C 1.396589 0.000000 8 H 2.154103 1.086983 0.000000 9 H 1.086254 2.152645 2.474802 0.000000 10 H 2.156923 3.404961 4.300280 2.487641 0.000000 11 H 3.403406 3.878039 4.964988 4.303949 2.487918 12 H 3.878181 3.403718 4.304176 4.964408 4.299785 13 C 4.623302 3.422780 3.544793 5.447107 6.125092 14 N 6.061389 4.781896 4.737853 6.857173 7.603500 15 H 6.728437 5.509824 5.463115 7.500445 8.203504 16 H 6.448951 5.197780 5.279350 7.327040 7.846483 17 H 6.296797 4.939608 4.681626 6.995105 8.027193 18 C 4.498416 3.387958 3.246630 5.103194 6.162471 19 N 4.717651 3.773325 3.448387 5.106807 6.421360 20 H 4.797807 3.808070 4.185127 5.709200 5.958409 21 H 4.536231 3.368509 3.686290 5.472224 5.878950 22 H 4.058710 2.678049 2.462493 4.748071 5.899691 11 12 13 14 15 11 H 0.000000 12 H 2.474247 0.000000 13 C 5.300741 3.316239 0.000000 14 N 6.618701 4.386367 1.520859 0.000000 15 H 7.190373 5.029908 2.130210 1.027567 0.000000 16 H 6.587057 4.192881 2.108343 1.027358 1.652562 17 H 7.257731 5.066277 2.133757 1.027529 1.659262 18 C 5.854722 4.333979 1.469678 2.428020 2.659183 19 N 6.487980 5.283499 2.628730 3.434989 3.489527 20 H 4.816140 2.849720 1.092915 2.097809 2.408255 21 H 4.757722 2.505649 2.144458 2.662840 3.614335 22 H 5.514121 3.731672 2.169713 2.792573 3.740488 16 17 18 19 20 16 H 0.000000 17 H 1.656835 0.000000 18 C 3.322991 2.703338 0.000000 19 N 4.396070 3.542989 1.159109 0.000000 20 H 2.396812 2.978499 2.093480 3.155053 0.000000 21 H 2.432726 2.988711 3.422768 4.509529 2.505427 22 H 3.114230 2.626475 2.745539 3.572682 3.076387 21 22 21 H 0.000000 22 H 1.770239 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.862472 -0.736834 0.859930 2 6 0 0.560762 -0.400854 0.459381 3 6 0 1.298321 -1.296059 -0.328300 4 6 0 2.600304 -0.985183 -0.721477 5 6 0 3.179358 0.225134 -0.330775 6 6 0 2.452421 1.120327 0.456617 7 6 0 1.149096 0.808802 0.850009 8 1 0 0.590195 1.506840 1.467993 9 1 0 2.898758 2.060182 0.768713 10 1 0 4.193737 0.466601 -0.635526 11 1 0 3.162894 -1.689229 -1.327982 12 1 0 0.855358 -2.243254 -0.627816 13 6 0 -1.861729 -0.376777 -0.265677 14 7 0 -3.255488 -0.882835 0.072487 15 1 0 -3.927926 -0.688433 -0.679795 16 1 0 -3.239375 -1.901258 0.206723 17 1 0 -3.623024 -0.463701 0.935656 18 6 0 -1.938193 1.068545 -0.520917 19 7 0 -1.985792 2.210489 -0.713875 20 1 0 -1.583176 -0.881707 -1.194073 21 1 0 -0.958007 -1.811941 1.046684 22 1 0 -1.147685 -0.210290 1.776399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1402584 0.6733372 0.5763185 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.4131869343 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000744 0.000305 -0.000823 Ang= 0.13 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= 9219027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1744. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 820 72. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1744. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-12 for 853 812. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -458.909931156 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0101 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 -0.000081887 0.000053400 0.000168749 2 6 0.000092169 0.000097565 -0.000147904 3 6 -0.000053389 -0.000041904 -0.000010209 4 6 -0.000028304 0.000036837 0.000076956 5 6 0.000042840 0.000006202 0.000004892 6 6 -0.000019348 -0.000052219 -0.000086775 7 6 -0.000049663 -0.000098455 0.000073270 8 1 0.000032965 -0.000030798 -0.000032753 9 1 -0.000020003 -0.000023352 -0.000000995 10 1 -0.000050957 -0.000034529 0.000000901 11 1 -0.000015205 0.000004864 0.000007190 12 1 0.000036704 0.000069880 0.000102233 13 6 -0.000069101 0.000109725 -0.000378568 14 7 0.000003339 0.000180803 0.000803741 15 1 -0.000072040 0.000070291 -0.000074983 16 1 -0.000091489 -0.000156523 -0.000205033 17 1 0.000169074 -0.000142950 -0.000131281 18 6 0.000097335 -0.000010653 0.000075319 19 7 0.000006191 -0.000043380 -0.000093582 20 1 -0.000016586 0.000012113 -0.000035199 21 1 0.000048069 -0.000042948 -0.000039499 22 1 0.000039286 0.000036031 -0.000076469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803741 RMS 0.000133901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387442 RMS 0.000088846 Search for a local minimum. Step number 7 out of a maximum of 118 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 4 5 6 7 DE= -1.53D-05 DEPred=-1.52D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 2.4000D+00 1.6867D-01 Trust test= 1.01D+00 RLast= 5.62D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00246 0.00456 0.00590 0.01475 0.01962 Eigenvalues --- 0.02063 0.02079 0.02094 0.02106 0.02110 Eigenvalues --- 0.02113 0.02127 0.04184 0.04799 0.04976 Eigenvalues --- 0.05008 0.05253 0.05466 0.05541 0.05819 Eigenvalues --- 0.08928 0.08992 0.12566 0.15050 0.15941 Eigenvalues --- 0.15951 0.16000 0.16000 0.16007 0.16128 Eigenvalues --- 0.16230 0.17166 0.21531 0.21997 0.22051 Eigenvalues --- 0.23489 0.23885 0.25835 0.28494 0.30333 Eigenvalues --- 0.32560 0.33555 0.33908 0.34390 0.34580 Eigenvalues --- 0.35069 0.35147 0.35157 0.35160 0.35199 Eigenvalues --- 0.39473 0.41420 0.41535 0.43270 0.43537 Eigenvalues --- 0.45094 0.45465 0.45883 0.45980 1.26412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 RFO step: Lambda=-1.04130888D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.72986 0.17513 0.04185 0.04441 0.00875 Iteration 1 RMS(Cart)= 0.01299944 RMS(Int)= 0.00004495 Iteration 2 RMS(Cart)= 0.00006808 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86524 0.00000 0.00043 -0.00045 -0.00002 2.86522 R2 2.92459 0.00000 -0.00038 0.00015 -0.00023 2.92436 R3 2.06997 0.00006 0.00000 0.00037 0.00037 2.07034 R4 2.06881 0.00000 -0.00020 0.00016 -0.00004 2.06877 R5 2.64955 0.00007 0.00003 0.00018 0.00021 2.64976 R6 2.64696 0.00001 -0.00006 0.00006 0.00001 2.64697 R7 2.63642 0.00005 0.00003 0.00005 0.00009 2.63651 R8 2.05547 -0.00003 -0.00000 -0.00008 -0.00008 2.05539 R9 2.64077 -0.00006 0.00006 -0.00024 -0.00018 2.64059 R10 2.05280 -0.00000 -0.00000 -0.00001 -0.00001 2.05279 R11 2.63872 -0.00000 -0.00008 0.00006 -0.00002 2.63870 R12 2.05289 0.00000 -0.00000 0.00001 0.00001 2.05290 R13 2.63917 -0.00004 0.00003 -0.00007 -0.00004 2.63913 R14 2.05272 0.00000 0.00000 0.00001 0.00001 2.05274 R15 2.05410 -0.00002 0.00001 -0.00009 -0.00008 2.05402 R16 2.87401 -0.00037 0.00051 -0.00190 -0.00139 2.87261 R17 2.77729 -0.00011 -0.00020 -0.00024 -0.00044 2.77685 R18 2.06531 -0.00003 -0.00000 -0.00019 -0.00020 2.06512 R19 1.94182 0.00005 -0.00009 0.00035 0.00026 1.94208 R20 1.94142 0.00010 0.00003 0.00021 0.00024 1.94167 R21 1.94175 -0.00004 0.00031 -0.00065 -0.00035 1.94140 R22 2.19040 -0.00006 -0.00002 -0.00004 -0.00006 2.19034 A1 1.94162 0.00039 -0.00007 0.00183 0.00176 1.94338 A2 1.92239 -0.00008 0.00068 -0.00061 0.00007 1.92246 A3 1.93812 -0.00008 -0.00115 0.00105 -0.00009 1.93803 A4 1.87133 -0.00014 0.00059 -0.00093 -0.00034 1.87099 A5 1.90578 -0.00014 -0.00010 -0.00083 -0.00092 1.90486 A6 1.88243 0.00005 0.00010 -0.00065 -0.00056 1.88187 A7 2.09522 0.00020 0.00092 0.00024 0.00117 2.09639 A8 2.10826 -0.00010 -0.00080 0.00014 -0.00066 2.10760 A9 2.07958 -0.00009 -0.00011 -0.00034 -0.00045 2.07913 A10 2.10247 0.00003 -0.00005 0.00026 0.00021 2.10268 A11 2.09033 0.00007 0.00058 0.00016 0.00074 2.09107 A12 2.09035 -0.00010 -0.00053 -0.00042 -0.00095 2.08940 A13 2.09544 0.00001 0.00013 -0.00005 0.00007 2.09551 A14 2.09007 -0.00001 -0.00012 -0.00000 -0.00012 2.08994 A15 2.09767 0.00000 -0.00000 0.00005 0.00005 2.09772 A16 2.09115 -0.00002 -0.00010 -0.00009 -0.00018 2.09097 A17 2.09555 0.00002 0.00007 0.00006 0.00013 2.09568 A18 2.09648 -0.00000 0.00002 0.00002 0.00005 2.09652 A19 2.09632 0.00003 -0.00004 0.00015 0.00011 2.09643 A20 2.09762 -0.00003 0.00008 -0.00026 -0.00019 2.09744 A21 2.08923 0.00000 -0.00004 0.00012 0.00008 2.08931 A22 2.10140 0.00005 0.00017 0.00007 0.00024 2.10165 A23 2.09113 -0.00006 -0.00016 -0.00024 -0.00039 2.09074 A24 2.09063 0.00001 -0.00001 0.00016 0.00015 2.09078 A25 1.93112 -0.00025 0.00012 -0.00062 -0.00050 1.93063 A26 1.97002 0.00016 -0.00045 0.00095 0.00049 1.97051 A27 1.92387 0.00006 0.00078 -0.00018 0.00059 1.92446 A28 1.89459 0.00001 -0.00018 -0.00019 -0.00037 1.89422 A29 1.84286 0.00007 -0.00076 0.00036 -0.00039 1.84247 A30 1.89661 -0.00006 0.00047 -0.00036 0.00011 1.89672 A31 1.95409 0.00003 -0.00007 0.00053 0.00046 1.95455 A32 1.92254 0.00019 -0.00001 0.00113 0.00112 1.92365 A33 1.95935 0.00015 0.00059 0.00036 0.00095 1.96031 A34 1.86864 -0.00003 0.00063 0.00007 0.00070 1.86934 A35 1.87943 -0.00011 -0.00020 -0.00055 -0.00075 1.87868 A36 1.87571 -0.00027 -0.00098 -0.00167 -0.00265 1.87306 A37 3.13160 0.00016 0.00180 -0.00122 0.00058 3.13218 A38 3.15127 0.00001 0.00058 -0.00072 -0.00014 3.15112 D1 -1.44421 0.00002 0.01453 0.00080 0.01533 -1.42887 D2 1.68041 0.00009 0.01601 0.00370 0.01971 1.70012 D3 0.62832 0.00003 0.01566 0.00041 0.01606 0.64439 D4 -2.53024 0.00010 0.01714 0.00330 0.02043 -2.50980 D5 2.71247 -0.00001 0.01548 -0.00014 0.01535 2.72782 D6 -0.44609 0.00006 0.01696 0.00276 0.01972 -0.42637 D7 3.01261 0.00001 0.00344 -0.00011 0.00333 3.01594 D8 -1.14357 -0.00004 0.00297 -0.00014 0.00284 -1.14073 D9 0.98077 0.00004 0.00383 -0.00008 0.00375 0.98452 D10 0.90970 -0.00003 0.00228 0.00015 0.00243 0.91213 D11 3.03671 -0.00007 0.00181 0.00012 0.00194 3.03865 D12 -1.12214 0.00001 0.00267 0.00018 0.00285 -1.11929 D13 -1.12537 0.00007 0.00190 0.00186 0.00376 -1.12162 D14 1.00163 0.00002 0.00143 0.00183 0.00326 1.00489 D15 3.12597 0.00010 0.00229 0.00189 0.00418 3.13015 D16 3.12188 0.00007 0.00072 0.00348 0.00420 3.12608 D17 -0.02886 0.00007 0.00016 0.00415 0.00431 -0.02455 D18 -0.00302 0.00000 -0.00073 0.00063 -0.00010 -0.00312 D19 3.12942 0.00001 -0.00129 0.00130 0.00001 3.12944 D20 -3.12176 -0.00008 -0.00128 -0.00308 -0.00436 -3.12613 D21 0.02619 -0.00006 -0.00129 -0.00308 -0.00437 0.02181 D22 0.00301 -0.00001 0.00019 -0.00021 -0.00002 0.00299 D23 -3.13223 0.00002 0.00018 -0.00021 -0.00003 -3.13225 D24 0.00015 0.00001 0.00069 -0.00041 0.00028 0.00044 D25 3.13677 -0.00001 0.00051 -0.00082 -0.00032 3.13645 D26 -3.13229 0.00000 0.00124 -0.00108 0.00017 -3.13213 D27 0.00432 -0.00002 0.00105 -0.00149 -0.00044 0.00388 D28 0.00276 -0.00001 -0.00011 -0.00025 -0.00036 0.00240 D29 3.13986 -0.00003 -0.00039 -0.00041 -0.00080 3.13906 D30 -3.13383 0.00001 0.00008 0.00017 0.00025 -3.13359 D31 0.00327 -0.00001 -0.00020 0.00000 -0.00020 0.00307 D32 -0.00277 0.00000 -0.00043 0.00067 0.00024 -0.00253 D33 3.13520 -0.00000 -0.00037 0.00062 0.00025 3.13545 D34 -3.13987 0.00002 -0.00015 0.00084 0.00069 -3.13918 D35 -0.00191 0.00001 -0.00009 0.00079 0.00070 -0.00121 D36 -0.00013 0.00000 0.00039 -0.00045 -0.00006 -0.00019 D37 3.13511 -0.00002 0.00040 -0.00045 -0.00005 3.13506 D38 -3.13812 0.00001 0.00033 -0.00040 -0.00006 -3.13818 D39 -0.00288 -0.00001 0.00034 -0.00039 -0.00006 -0.00294 D40 -3.10056 -0.00002 0.00536 -0.00360 0.00175 -3.09881 D41 -1.02335 0.00009 0.00610 -0.00243 0.00367 -1.01968 D42 1.06618 -0.00002 0.00524 -0.00353 0.00171 1.06789 D43 1.01189 -0.00007 0.00597 -0.00425 0.00171 1.01360 D44 3.08910 0.00004 0.00671 -0.00308 0.00363 3.09273 D45 -1.10456 -0.00007 0.00585 -0.00418 0.00167 -1.10289 D46 -1.01913 -0.00004 0.00589 -0.00393 0.00196 -1.01717 D47 1.05808 0.00007 0.00664 -0.00276 0.00388 1.06196 D48 -3.13557 -0.00004 0.00578 -0.00387 0.00192 -3.13365 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.052049 0.001800 NO RMS Displacement 0.012997 0.001200 NO Predicted change in Energy=-4.947520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047081 -0.117823 -0.016708 2 6 0 0.021040 -0.116962 1.499276 3 6 0 1.180821 -0.428849 2.222996 4 6 0 1.170205 -0.412311 3.618037 5 6 0 -0.001287 -0.083978 4.305320 6 6 0 -1.161250 0.224493 3.591813 7 6 0 -1.150217 0.207983 2.195389 8 1 0 -2.057754 0.443018 1.645318 9 1 0 -2.076788 0.475004 4.120017 10 1 0 -0.010361 -0.073347 5.391579 11 1 0 2.074182 -0.660589 4.166863 12 1 0 2.093431 -0.693837 1.693906 13 6 0 0.621043 1.208101 -0.571013 14 7 0 0.805017 1.123345 -2.077579 15 1 0 1.223369 1.979323 -2.462883 16 1 0 1.433699 0.346206 -2.315362 17 1 0 -0.081712 0.961123 -2.570364 18 6 0 -0.227400 2.369150 -0.268726 19 7 0 -0.904403 3.276720 -0.020838 20 1 0 1.618857 1.388296 -0.163417 21 1 0 0.688943 -0.926762 -0.382659 22 1 0 -0.955777 -0.274147 -0.426958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516207 0.000000 3 C 2.529501 1.402190 0.000000 4 C 3.815691 2.428366 1.395179 0.000000 5 C 4.322431 2.806327 2.419171 1.397339 0.000000 6 C 3.820820 2.427573 2.790307 2.417000 1.396338 7 C 2.536345 1.400716 2.416620 2.791603 2.420142 8 H 2.739928 2.157843 3.403268 3.878521 3.403291 9 H 4.687724 3.408751 3.876552 3.403274 2.157429 10 H 5.408775 3.892675 3.403706 2.157333 1.086349 11 H 4.680384 3.409831 2.151840 1.086290 2.158523 12 H 2.728651 2.159970 1.087664 2.152645 3.402831 13 C 1.547502 2.530197 3.286252 4.524981 5.082853 14 N 2.522331 3.866118 4.587536 5.910299 6.545927 15 H 3.430080 4.640982 5.268641 6.534549 7.180917 16 H 2.724306 4.094093 4.611004 5.987487 6.788054 17 H 2.775225 4.211270 5.148040 6.461417 6.955123 18 C 2.514734 3.060769 4.002570 4.979633 5.195273 19 N 3.525374 3.832006 4.807722 5.581609 5.552077 20 H 2.181833 2.753792 3.031313 4.212228 4.976150 21 H 1.095577 2.154890 2.698018 4.062245 4.812884 22 H 1.094746 2.165469 3.407528 4.571747 4.831323 6 7 8 9 10 6 C 0.000000 7 C 1.396565 0.000000 8 H 2.154139 1.086942 0.000000 9 H 1.086262 2.152679 2.474978 0.000000 10 H 2.156945 3.405004 4.300340 2.487505 0.000000 11 H 3.403244 3.877869 4.964779 4.303756 2.487991 12 H 3.877929 3.403823 4.304316 4.964164 4.299272 13 C 4.633916 3.433741 3.559976 5.460905 6.131337 14 N 6.067631 4.787388 4.745341 6.865518 7.608235 15 H 6.739821 5.520059 5.477528 7.515888 8.211463 16 H 6.453162 5.200250 5.280777 7.331726 7.852279 17 H 6.299242 4.941793 4.684565 6.998416 8.029182 18 C 4.513911 3.405010 3.274713 5.125337 6.168626 19 N 4.736381 3.793314 3.483699 5.135248 6.427793 20 H 4.815100 3.824248 4.205061 5.730593 5.970656 21 H 4.532663 3.363999 3.678768 5.467020 5.878705 22 H 4.054798 2.673380 2.454182 4.742665 5.898264 11 12 13 14 15 11 H 0.000000 12 H 2.473256 0.000000 13 C 5.296328 3.303809 0.000000 14 N 6.617118 4.380212 1.520122 0.000000 15 H 7.186554 5.018136 2.129965 1.027704 0.000000 16 H 6.591138 4.194182 2.108561 1.027487 1.653201 17 H 7.257276 5.064991 2.133604 1.027346 1.658770 18 C 5.843889 4.315098 1.469444 2.426904 2.659139 19 N 6.473887 5.262383 2.628471 3.433558 3.489159 20 H 4.812128 2.830220 1.092812 2.096796 2.406922 21 H 4.763180 2.517729 2.144232 2.662549 3.613624 22 H 5.516628 3.737897 2.168911 2.788894 3.737886 16 17 18 19 20 16 H 0.000000 17 H 1.655179 0.000000 18 C 3.322691 2.702092 0.000000 19 N 4.395393 3.541030 1.159079 0.000000 20 H 2.398146 2.977886 2.093282 3.154888 0.000000 21 H 2.431142 2.990664 3.422821 4.509870 2.504456 22 H 3.108135 2.623751 2.746377 3.574385 3.076022 21 22 21 H 0.000000 22 H 1.770021 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.862239 -0.731018 0.861902 2 6 0 0.560634 -0.398055 0.457611 3 6 0 1.291659 -1.288674 -0.341475 4 6 0 2.594977 -0.981408 -0.733232 5 6 0 3.182327 0.220506 -0.329524 6 6 0 2.462064 1.111099 0.469114 7 6 0 1.157419 0.803266 0.860948 8 1 0 0.603722 1.497554 1.487708 9 1 0 2.914811 2.044525 0.791141 10 1 0 4.197976 0.458848 -0.632517 11 1 0 3.152224 -1.682189 -1.348381 12 1 0 0.843191 -2.229793 -0.651609 13 6 0 -1.864777 -0.377547 -0.262704 14 7 0 -3.257480 -0.877741 0.085082 15 1 0 -3.932711 -0.689588 -0.666475 16 1 0 -3.243349 -1.894709 0.231043 17 1 0 -3.621977 -0.450364 0.945275 18 6 0 -1.939865 1.065605 -0.529053 19 7 0 -1.987032 2.205997 -0.730909 20 1 0 -1.591618 -0.890426 -1.188218 21 1 0 -0.958027 -1.805092 1.055495 22 1 0 -1.145849 -0.199211 1.775804 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1420872 0.6711950 0.5766043 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.3043480386 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000077 -0.000438 0.000609 Ang= 0.09 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= 9219027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1730. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1625 1400. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1730. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-12 for 1184 811. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -458.909932855 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0101 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 0.000048364 -0.000030839 0.000047267 2 6 -0.000014964 -0.000035510 -0.000028558 3 6 -0.000018496 0.000009813 -0.000031767 4 6 0.000002800 0.000029142 -0.000009250 5 6 -0.000038000 0.000004188 0.000006993 6 6 -0.000030829 -0.000012763 -0.000024003 7 6 0.000007937 -0.000005238 0.000021042 8 1 -0.000002420 -0.000031312 -0.000029863 9 1 -0.000028126 -0.000028236 -0.000019347 10 1 -0.000044105 -0.000013617 -0.000004123 11 1 -0.000007022 0.000019734 0.000002984 12 1 0.000014846 -0.000011131 0.000007261 13 6 -0.000027769 0.000030285 -0.000221492 14 7 0.000239174 0.000068332 0.000206394 15 1 0.000004098 0.000008320 0.000008623 16 1 0.000030666 0.000028587 -0.000025372 17 1 -0.000054198 -0.000054718 -0.000107072 18 6 -0.000057091 0.000002377 0.000176851 19 7 -0.000036628 -0.000009109 -0.000053812 20 1 0.000004444 0.000031018 0.000048321 21 1 0.000027544 0.000024325 -0.000001570 22 1 -0.000020224 -0.000023647 0.000030491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000239174 RMS 0.000060476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179922 RMS 0.000045357 Search for a local minimum. Step number 8 out of a maximum of 118 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 4 5 6 7 8 DE= -1.70D-06 DEPred=-4.95D-06 R= 3.43D-01 Trust test= 3.43D-01 RLast= 4.67D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00273 0.00397 0.00619 0.01512 0.02003 Eigenvalues --- 0.02061 0.02087 0.02100 0.02105 0.02111 Eigenvalues --- 0.02114 0.02149 0.04173 0.04801 0.04913 Eigenvalues --- 0.04980 0.05332 0.05488 0.05559 0.06075 Eigenvalues --- 0.08952 0.09078 0.12504 0.14080 0.15933 Eigenvalues --- 0.15952 0.16000 0.16003 0.16010 0.16134 Eigenvalues --- 0.16345 0.17577 0.21477 0.21998 0.22043 Eigenvalues --- 0.23491 0.23797 0.25992 0.28541 0.30223 Eigenvalues --- 0.32127 0.33546 0.33964 0.34550 0.35058 Eigenvalues --- 0.35130 0.35153 0.35158 0.35179 0.35213 Eigenvalues --- 0.40284 0.41451 0.41536 0.43254 0.43618 Eigenvalues --- 0.45153 0.45466 0.45905 0.45980 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 RFO step: Lambda=-4.13241729D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81349 0.31121 -0.06531 -0.10043 0.06487 RFO-DIIS coefs: -0.02382 Iteration 1 RMS(Cart)= 0.00893854 RMS(Int)= 0.00002485 Iteration 2 RMS(Cart)= 0.00003575 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86522 -0.00007 0.00002 -0.00026 -0.00024 2.86497 R2 2.92436 0.00004 -0.00002 0.00025 0.00023 2.92458 R3 2.07034 -0.00001 -0.00003 -0.00003 -0.00005 2.07029 R4 2.06877 0.00003 -0.00002 0.00008 0.00007 2.06884 R5 2.64976 -0.00005 0.00004 -0.00012 -0.00008 2.64968 R6 2.64697 -0.00000 -0.00005 0.00007 0.00002 2.64699 R7 2.63651 -0.00002 -0.00003 -0.00000 -0.00003 2.63648 R8 2.05539 0.00002 0.00002 0.00002 0.00004 2.05543 R9 2.64059 0.00003 0.00000 0.00006 0.00006 2.64065 R10 2.05279 0.00000 -0.00000 0.00000 -0.00000 2.05279 R11 2.63870 0.00001 -0.00001 0.00002 0.00001 2.63871 R12 2.05290 -0.00000 0.00000 -0.00000 0.00000 2.05290 R13 2.63913 -0.00001 0.00002 -0.00003 -0.00001 2.63911 R14 2.05274 0.00000 -0.00000 0.00000 0.00000 2.05274 R15 2.05402 0.00000 -0.00002 0.00004 0.00001 2.05404 R16 2.87261 -0.00004 0.00023 -0.00034 -0.00010 2.87251 R17 2.77685 0.00007 -0.00014 0.00016 0.00002 2.77687 R18 2.06512 0.00002 -0.00004 0.00013 0.00008 2.06520 R19 1.94208 -0.00001 -0.00002 -0.00001 -0.00003 1.94205 R20 1.94167 0.00000 0.00001 0.00000 0.00001 1.94168 R21 1.94140 0.00013 -0.00005 0.00035 0.00030 1.94170 R22 2.19034 -0.00000 -0.00000 0.00001 0.00000 2.19034 A1 1.94338 -0.00018 -0.00059 -0.00024 -0.00083 1.94255 A2 1.92246 0.00003 0.00011 -0.00027 -0.00016 1.92230 A3 1.93803 0.00005 0.00032 0.00003 0.00035 1.93838 A4 1.87099 0.00007 0.00007 0.00014 0.00021 1.87119 A5 1.90486 0.00006 -0.00020 0.00044 0.00024 1.90510 A6 1.88187 -0.00002 0.00030 -0.00008 0.00022 1.88209 A7 2.09639 -0.00011 -0.00042 -0.00019 -0.00061 2.09578 A8 2.10760 0.00009 0.00035 0.00014 0.00049 2.10809 A9 2.07913 0.00002 0.00006 0.00003 0.00009 2.07922 A10 2.10268 -0.00001 -0.00000 -0.00004 -0.00003 2.10264 A11 2.09107 0.00000 -0.00017 0.00004 -0.00013 2.09094 A12 2.08940 0.00000 0.00017 0.00000 0.00017 2.08958 A13 2.09551 -0.00000 -0.00006 0.00004 -0.00002 2.09549 A14 2.08994 -0.00002 0.00007 -0.00012 -0.00006 2.08988 A15 2.09772 0.00002 -0.00001 0.00009 0.00008 2.09779 A16 2.09097 -0.00000 0.00005 -0.00001 0.00003 2.09100 A17 2.09568 0.00001 -0.00002 0.00006 0.00004 2.09572 A18 2.09652 -0.00001 -0.00002 -0.00005 -0.00007 2.09645 A19 2.09643 -0.00001 0.00001 -0.00004 -0.00003 2.09640 A20 2.09744 0.00000 -0.00003 0.00000 -0.00003 2.09741 A21 2.08931 0.00001 0.00002 0.00004 0.00006 2.08937 A22 2.10165 -0.00000 -0.00006 0.00002 -0.00004 2.10160 A23 2.09074 -0.00001 0.00000 0.00001 0.00002 2.09075 A24 2.09078 0.00001 0.00006 -0.00003 0.00003 2.09081 A25 1.93063 0.00014 0.00002 0.00046 0.00047 1.93110 A26 1.97051 -0.00014 0.00031 -0.00062 -0.00031 1.97020 A27 1.92446 -0.00002 -0.00024 -0.00014 -0.00038 1.92408 A28 1.89422 0.00008 0.00005 0.00039 0.00044 1.89466 A29 1.84247 -0.00008 -0.00003 -0.00001 -0.00004 1.84242 A30 1.89672 0.00002 -0.00014 -0.00002 -0.00016 1.89657 A31 1.95455 -0.00000 0.00011 0.00003 0.00015 1.95469 A32 1.92365 0.00003 -0.00032 0.00070 0.00038 1.92404 A33 1.96031 0.00006 0.00022 -0.00020 0.00002 1.96033 A34 1.86934 -0.00002 0.00015 -0.00018 -0.00003 1.86931 A35 1.87868 -0.00002 0.00008 -0.00016 -0.00007 1.87860 A36 1.87306 -0.00005 -0.00026 -0.00023 -0.00049 1.87257 A37 3.13218 0.00010 -0.00036 0.00199 0.00163 3.13381 A38 3.15112 0.00002 0.00088 -0.00088 -0.00000 3.15112 D1 -1.42887 -0.00002 -0.00960 0.00066 -0.00895 -1.43782 D2 1.70012 -0.00005 -0.01079 0.00000 -0.01079 1.68933 D3 0.64439 -0.00003 -0.00982 0.00050 -0.00932 0.63507 D4 -2.50980 -0.00006 -0.01100 -0.00016 -0.01116 -2.52096 D5 2.72782 -0.00000 -0.00917 0.00025 -0.00892 2.71890 D6 -0.42637 -0.00003 -0.01036 -0.00041 -0.01076 -0.43714 D7 3.01594 -0.00008 -0.00583 -0.00024 -0.00607 3.00987 D8 -1.14073 0.00003 -0.00553 0.00015 -0.00538 -1.14611 D9 0.98452 -0.00006 -0.00566 -0.00041 -0.00607 0.97845 D10 0.91213 -0.00005 -0.00566 0.00014 -0.00552 0.90661 D11 3.03865 0.00006 -0.00536 0.00054 -0.00483 3.03382 D12 -1.11929 -0.00003 -0.00549 -0.00003 -0.00552 -1.12481 D13 -1.12162 -0.00010 -0.00595 -0.00007 -0.00602 -1.12764 D14 1.00489 0.00001 -0.00565 0.00033 -0.00532 0.99957 D15 3.13015 -0.00007 -0.00578 -0.00024 -0.00602 3.12413 D16 3.12608 -0.00004 -0.00125 -0.00051 -0.00176 3.12432 D17 -0.02455 -0.00004 -0.00130 -0.00019 -0.00148 -0.02603 D18 -0.00312 -0.00001 -0.00009 0.00013 0.00005 -0.00307 D19 3.12944 -0.00001 -0.00013 0.00046 0.00032 3.12976 D20 -3.12613 0.00004 0.00148 0.00041 0.00189 -3.12424 D21 0.02181 0.00002 0.00117 0.00044 0.00162 0.02343 D22 0.00299 0.00001 0.00030 -0.00024 0.00006 0.00305 D23 -3.13225 -0.00001 -0.00000 -0.00021 -0.00021 -3.13247 D24 0.00044 0.00001 -0.00019 0.00013 -0.00005 0.00038 D25 3.13645 0.00000 -0.00006 -0.00006 -0.00012 3.13632 D26 -3.13213 0.00000 -0.00014 -0.00019 -0.00033 -3.13246 D27 0.00388 0.00000 -0.00002 -0.00039 -0.00040 0.00348 D28 0.00240 0.00000 0.00024 -0.00028 -0.00004 0.00236 D29 3.13906 -0.00000 0.00024 -0.00034 -0.00010 3.13896 D30 -3.13359 0.00000 0.00012 -0.00009 0.00003 -3.13356 D31 0.00307 0.00000 0.00011 -0.00014 -0.00003 0.00305 D32 -0.00253 -0.00000 -0.00003 0.00017 0.00015 -0.00238 D33 3.13545 0.00000 0.00002 0.00018 0.00020 3.13565 D34 -3.13918 0.00000 -0.00002 0.00023 0.00020 -3.13898 D35 -0.00121 0.00001 0.00002 0.00023 0.00025 -0.00095 D36 -0.00019 -0.00000 -0.00025 0.00009 -0.00016 -0.00034 D37 3.13506 0.00001 0.00006 0.00006 0.00012 3.13518 D38 -3.13818 -0.00001 -0.00029 0.00009 -0.00021 -3.13839 D39 -0.00294 0.00001 0.00001 0.00006 0.00007 -0.00287 D40 -3.09881 -0.00001 -0.00306 -0.00053 -0.00359 -3.10241 D41 -1.01968 -0.00002 -0.00301 -0.00027 -0.00328 -1.02296 D42 1.06789 -0.00003 -0.00342 -0.00020 -0.00362 1.06426 D43 1.01360 0.00001 -0.00350 -0.00032 -0.00382 1.00978 D44 3.09273 0.00001 -0.00345 -0.00005 -0.00350 3.08923 D45 -1.10289 0.00000 -0.00386 0.00001 -0.00385 -1.10673 D46 -1.01717 -0.00001 -0.00336 -0.00047 -0.00382 -1.02099 D47 1.06196 -0.00001 -0.00331 -0.00020 -0.00351 1.05845 D48 -3.13365 -0.00002 -0.00372 -0.00014 -0.00385 -3.13751 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.037444 0.001800 NO RMS Displacement 0.008942 0.001200 NO Predicted change in Energy=-1.647406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047125 -0.118969 -0.016935 2 6 0 0.021050 -0.118736 1.498920 3 6 0 1.179574 -0.437078 2.221762 4 6 0 1.170349 -0.419356 3.616782 5 6 0 0.001485 -0.083287 4.304869 6 6 0 -1.157226 0.231769 3.592192 7 6 0 -1.147600 0.213943 2.195782 8 1 0 -2.054131 0.454234 1.646310 9 1 0 -2.070654 0.488482 4.121074 10 1 0 -0.006604 -0.071802 5.391127 11 1 0 2.073306 -0.672800 4.164924 12 1 0 2.090071 -0.707759 1.691871 13 6 0 0.616292 1.209843 -0.569603 14 7 0 0.809382 1.125188 -2.074978 15 1 0 1.221621 1.984637 -2.459097 16 1 0 1.446520 0.353743 -2.308793 17 1 0 -0.073135 0.953869 -2.572550 18 6 0 -0.240562 2.366015 -0.272334 19 7 0 -0.924217 3.270161 -0.030260 20 1 0 1.610750 1.396092 -0.156445 21 1 0 0.692365 -0.925137 -0.382978 22 1 0 -0.955021 -0.278896 -0.427633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516079 0.000000 3 C 2.528913 1.402149 0.000000 4 C 3.815202 2.428292 1.395163 0.000000 5 C 4.322193 2.806241 2.419173 1.397372 0.000000 6 C 3.820900 2.427545 2.790352 2.417058 1.396345 7 C 2.536595 1.400726 2.416659 2.791629 2.420122 8 H 2.740478 2.157867 3.403297 3.878555 3.403295 9 H 4.687974 3.408758 3.876600 3.403319 2.157420 10 H 5.408535 3.892589 3.403721 2.157386 1.086349 11 H 4.679753 3.409740 2.151790 1.086290 2.158600 12 H 2.727695 2.159867 1.087684 2.152753 3.402927 13 C 1.547622 2.529471 3.289583 4.526266 5.080418 14 N 2.522796 3.865431 4.586904 5.908641 6.543360 15 H 3.430562 4.640199 5.270381 6.534380 7.177484 16 H 2.726605 4.093150 4.606798 5.982173 6.783778 17 H 2.774277 4.211439 5.146790 6.460637 6.955584 18 C 2.514584 3.062640 4.011811 4.987402 5.196966 19 N 3.525604 3.836215 4.820909 5.594699 5.558406 20 H 2.181695 2.749924 3.033528 4.210350 4.968060 21 H 1.095550 2.154643 2.694484 4.059848 4.812685 22 H 1.094781 2.165634 3.405996 4.571019 4.832157 6 7 8 9 10 6 C 0.000000 7 C 1.396558 0.000000 8 H 2.154156 1.086949 0.000000 9 H 1.086264 2.152708 2.475056 0.000000 10 H 2.156908 3.404961 4.300318 2.487420 0.000000 11 H 3.403322 3.877895 4.964812 4.303825 2.488131 12 H 3.877998 3.403817 4.304266 4.964237 4.299417 13 C 4.628448 3.427898 3.551390 5.453667 6.128696 14 N 6.064863 4.785345 4.743191 6.862292 7.605350 15 H 6.734209 5.515112 5.470562 7.508409 8.207527 16 H 6.451046 5.200018 5.282754 7.330201 7.847384 17 H 6.300852 4.943577 4.687511 7.000805 8.029731 18 C 4.508863 3.397900 3.259622 5.116287 6.170290 19 N 4.733739 3.787563 3.466560 5.126951 6.434452 20 H 4.803084 3.812996 4.191464 5.716088 5.962055 21 H 4.534467 3.366448 3.682921 5.469833 5.878523 22 H 4.057174 2.676244 2.459016 4.745971 5.899183 11 12 13 14 15 11 H 0.000000 12 H 2.473357 0.000000 13 C 5.299338 3.311116 0.000000 14 N 6.615636 4.380526 1.520067 0.000000 15 H 7.187837 5.023319 2.130004 1.027688 0.000000 16 H 6.584502 4.188825 2.108783 1.027493 1.653175 17 H 7.255813 5.062189 2.133689 1.027503 1.658840 18 C 5.854711 4.328745 1.469456 2.427253 2.658075 19 N 6.490891 5.279727 2.628492 3.433242 3.486610 20 H 4.813367 2.841163 1.092857 2.096747 2.408322 21 H 4.759631 2.511142 2.144471 2.660900 3.613471 22 H 5.515207 3.734810 2.169221 2.792546 3.740080 16 17 18 19 20 16 H 0.000000 17 H 1.655013 0.000000 18 C 3.323048 2.704289 0.000000 19 N 4.395180 3.542992 1.159080 0.000000 20 H 2.397095 2.978018 2.093212 3.155015 0.000000 21 H 2.431676 2.985110 3.422612 4.509798 2.506562 22 H 3.115508 2.626424 2.744107 3.571367 3.076086 21 22 21 H 0.000000 22 H 1.770170 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.861190 -0.731861 0.861709 2 6 0 0.561600 -0.397793 0.458517 3 6 0 1.296487 -1.292656 -0.332167 4 6 0 2.599167 -0.984271 -0.725106 5 6 0 3.181932 0.223091 -0.331011 6 6 0 2.457719 1.118027 0.459168 7 6 0 1.153751 0.808996 0.852284 8 1 0 0.596882 1.506743 1.472368 9 1 0 2.906877 2.055791 0.773533 10 1 0 4.197126 0.462342 -0.634812 11 1 0 3.159477 -1.688425 -1.333584 12 1 0 0.851319 -2.237762 -0.634919 13 6 0 -1.862439 -0.377298 -0.263865 14 7 0 -3.253936 -0.885355 0.077041 15 1 0 -3.928533 -0.693348 -0.674088 16 1 0 -3.236763 -1.903423 0.214821 17 1 0 -3.621631 -0.466521 0.940257 18 6 0 -1.942473 1.066831 -0.523451 19 7 0 -1.995437 2.207945 -0.719718 20 1 0 -1.584128 -0.884429 -1.191064 21 1 0 -0.956453 -1.806234 1.053743 22 1 0 -1.145898 -0.201261 1.776013 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1411937 0.6719530 0.5758877 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.3097812968 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000361 0.000095 -0.000760 Ang= 0.10 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= 9271692. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1746. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1740 1700. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1746. Iteration 1 A^-1*A deviation from orthogonality is 1.02D-12 for 1184 813. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -458.909933210 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0101 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 0.000012084 -0.000011872 0.000002937 2 6 0.000030743 0.000005992 0.000002999 3 6 -0.000009659 0.000014798 0.000001057 4 6 -0.000020402 0.000004695 0.000022366 5 6 -0.000008703 -0.000007130 0.000002614 6 6 -0.000029349 -0.000025078 -0.000028920 7 6 -0.000009491 -0.000022232 0.000002121 8 1 -0.000005915 -0.000037060 -0.000023958 9 1 -0.000029917 -0.000035185 -0.000023752 10 1 -0.000035672 -0.000007276 -0.000003881 11 1 -0.000011420 0.000023819 0.000014808 12 1 0.000007553 0.000022982 0.000024371 13 6 0.000058193 -0.000014308 -0.000117653 14 7 -0.000032494 0.000022744 0.000096431 15 1 -0.000005883 -0.000007673 0.000010182 16 1 0.000053712 0.000030339 0.000017920 17 1 -0.000022688 0.000010478 -0.000014640 18 6 0.000025658 0.000047380 -0.000014809 19 7 -0.000039013 -0.000018602 0.000003810 20 1 0.000007726 0.000012162 0.000037008 21 1 0.000030894 0.000011083 0.000006191 22 1 0.000034042 -0.000020056 -0.000017203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117653 RMS 0.000029317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096164 RMS 0.000025518 Search for a local minimum. Step number 9 out of a maximum of 118 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 4 5 6 7 8 9 DE= -3.56D-07 DEPred=-1.65D-06 R= 2.16D-01 Trust test= 2.16D-01 RLast= 3.21D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00271 0.00524 0.00698 0.01486 0.02030 Eigenvalues --- 0.02067 0.02090 0.02093 0.02107 0.02110 Eigenvalues --- 0.02114 0.02128 0.04163 0.04822 0.04973 Eigenvalues --- 0.05096 0.05422 0.05483 0.05547 0.06229 Eigenvalues --- 0.08956 0.09093 0.12657 0.13782 0.15898 Eigenvalues --- 0.15965 0.16000 0.16003 0.16018 0.16096 Eigenvalues --- 0.16337 0.17695 0.21315 0.21998 0.22049 Eigenvalues --- 0.23479 0.23714 0.25821 0.28453 0.30027 Eigenvalues --- 0.31988 0.33538 0.33967 0.34571 0.34956 Eigenvalues --- 0.35085 0.35148 0.35158 0.35164 0.35202 Eigenvalues --- 0.40491 0.41487 0.41532 0.43299 0.43730 Eigenvalues --- 0.45141 0.45464 0.45920 0.45986 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-9.25829319D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68075 0.38061 -0.06578 0.00368 0.01157 RFO-DIIS coefs: 0.00284 -0.01367 Iteration 1 RMS(Cart)= 0.00182451 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86497 0.00001 0.00013 -0.00013 -0.00000 2.86497 R2 2.92458 0.00003 -0.00009 0.00015 0.00007 2.92465 R3 2.07029 -0.00000 -0.00000 -0.00002 -0.00002 2.07027 R4 2.06884 -0.00001 -0.00005 0.00006 0.00001 2.06885 R5 2.64968 -0.00000 0.00004 -0.00006 -0.00002 2.64966 R6 2.64699 0.00000 -0.00001 0.00001 -0.00000 2.64698 R7 2.63648 0.00002 0.00002 0.00001 0.00003 2.63650 R8 2.05543 -0.00001 -0.00001 0.00000 -0.00001 2.05542 R9 2.64065 0.00000 -0.00000 0.00001 0.00000 2.64065 R10 2.05279 -0.00000 0.00000 0.00000 0.00000 2.05279 R11 2.63871 0.00000 -0.00001 0.00002 0.00001 2.63872 R12 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R13 2.63911 -0.00002 0.00002 -0.00005 -0.00003 2.63908 R14 2.05274 0.00000 0.00000 -0.00000 -0.00000 2.05274 R15 2.05404 0.00000 -0.00000 0.00000 -0.00000 2.05403 R16 2.87251 -0.00010 0.00010 -0.00031 -0.00021 2.87230 R17 2.77687 0.00002 -0.00010 0.00019 0.00009 2.77696 R18 2.06520 0.00002 -0.00001 0.00003 0.00002 2.06522 R19 1.94205 -0.00003 -0.00002 -0.00002 -0.00003 1.94201 R20 1.94168 0.00001 0.00000 -0.00000 -0.00000 1.94168 R21 1.94170 0.00005 0.00003 0.00005 0.00007 1.94177 R22 2.19034 0.00001 0.00000 -0.00000 0.00000 2.19035 A1 1.94255 0.00008 0.00008 0.00000 0.00008 1.94263 A2 1.92230 0.00001 0.00013 -0.00000 0.00012 1.92242 A3 1.93838 -0.00005 -0.00007 -0.00011 -0.00018 1.93821 A4 1.87119 -0.00003 -0.00002 -0.00001 -0.00003 1.87116 A5 1.90510 -0.00001 -0.00012 0.00012 0.00000 1.90510 A6 1.88209 0.00001 0.00001 -0.00000 0.00001 1.88210 A7 2.09578 0.00010 0.00009 0.00006 0.00015 2.09593 A8 2.10809 -0.00009 -0.00006 -0.00008 -0.00014 2.10795 A9 2.07922 -0.00001 -0.00002 0.00002 -0.00000 2.07922 A10 2.10264 -0.00001 0.00000 -0.00002 -0.00002 2.10263 A11 2.09094 0.00001 0.00001 0.00001 0.00002 2.09095 A12 2.08958 -0.00000 -0.00001 0.00001 -0.00000 2.08957 A13 2.09549 0.00001 0.00000 0.00001 0.00001 2.09550 A14 2.08988 -0.00000 0.00003 -0.00004 -0.00001 2.08987 A15 2.09779 -0.00000 -0.00003 0.00003 0.00000 2.09780 A16 2.09100 -0.00000 -0.00000 -0.00000 -0.00001 2.09100 A17 2.09572 0.00001 -0.00000 0.00003 0.00002 2.09574 A18 2.09645 -0.00000 0.00001 -0.00002 -0.00001 2.09644 A19 2.09640 -0.00000 0.00001 -0.00002 -0.00001 2.09639 A20 2.09741 0.00001 0.00000 0.00002 0.00002 2.09744 A21 2.08937 -0.00000 -0.00001 -0.00000 -0.00001 2.08936 A22 2.10160 0.00002 0.00001 0.00002 0.00003 2.10163 A23 2.09075 -0.00001 -0.00001 -0.00004 -0.00004 2.09071 A24 2.09081 -0.00000 -0.00001 0.00002 0.00001 2.09082 A25 1.93110 -0.00007 -0.00021 0.00017 -0.00004 1.93105 A26 1.97020 0.00005 0.00016 -0.00008 0.00008 1.97028 A27 1.92408 -0.00001 0.00010 -0.00019 -0.00009 1.92398 A28 1.89466 -0.00002 -0.00025 0.00023 -0.00002 1.89464 A29 1.84242 0.00007 0.00010 0.00005 0.00015 1.84258 A30 1.89657 -0.00002 0.00010 -0.00017 -0.00007 1.89650 A31 1.95469 0.00001 -0.00003 0.00002 -0.00001 1.95468 A32 1.92404 -0.00001 -0.00015 0.00007 -0.00008 1.92396 A33 1.96033 -0.00002 -0.00002 0.00009 0.00007 1.96040 A34 1.86931 -0.00001 0.00015 -0.00022 -0.00007 1.86924 A35 1.87860 -0.00001 0.00006 -0.00008 -0.00003 1.87858 A36 1.87257 0.00002 0.00000 0.00012 0.00012 1.87269 A37 3.13381 -0.00002 -0.00029 0.00001 -0.00028 3.13353 A38 3.15112 0.00002 0.00007 0.00026 0.00033 3.15145 D1 -1.43782 0.00000 -0.00014 0.00031 0.00016 -1.43766 D2 1.68933 0.00001 0.00028 0.00001 0.00029 1.68962 D3 0.63507 0.00001 -0.00005 0.00030 0.00025 0.63532 D4 -2.52096 0.00003 0.00038 0.00000 0.00038 -2.52058 D5 2.71890 -0.00000 0.00000 0.00022 0.00023 2.71912 D6 -0.43714 0.00001 0.00042 -0.00007 0.00035 -0.43678 D7 3.00987 0.00007 0.00253 -0.00004 0.00249 3.01236 D8 -1.14611 0.00003 0.00216 0.00032 0.00249 -1.14362 D9 0.97845 0.00003 0.00247 -0.00009 0.00238 0.98083 D10 0.90661 0.00003 0.00235 -0.00004 0.00231 0.90893 D11 3.03382 -0.00000 0.00198 0.00033 0.00231 3.03613 D12 -1.12481 -0.00000 0.00229 -0.00008 0.00221 -1.12260 D13 -1.12764 0.00005 0.00241 -0.00009 0.00232 -1.12532 D14 0.99957 0.00001 0.00204 0.00028 0.00232 1.00189 D15 3.12413 0.00001 0.00235 -0.00014 0.00222 3.12634 D16 3.12432 0.00001 0.00036 -0.00044 -0.00008 3.12424 D17 -0.02603 0.00001 0.00029 -0.00045 -0.00016 -0.02619 D18 -0.00307 -0.00000 -0.00005 -0.00015 -0.00020 -0.00327 D19 3.12976 -0.00000 -0.00012 -0.00016 -0.00028 3.12948 D20 -3.12424 -0.00001 -0.00039 0.00040 0.00001 -3.12422 D21 0.02343 -0.00000 -0.00020 0.00026 0.00006 0.02349 D22 0.00305 -0.00000 0.00003 0.00011 0.00014 0.00320 D23 -3.13247 0.00001 0.00022 -0.00004 0.00019 -3.13228 D24 0.00038 0.00000 0.00002 0.00007 0.00009 0.00048 D25 3.13632 0.00000 0.00000 0.00010 0.00011 3.13643 D26 -3.13246 0.00000 0.00009 0.00009 0.00018 -3.13228 D27 0.00348 0.00000 0.00007 0.00011 0.00019 0.00367 D28 0.00236 0.00000 0.00004 0.00004 0.00007 0.00243 D29 3.13896 -0.00000 -0.00001 -0.00001 -0.00002 3.13894 D30 -3.13356 0.00000 0.00005 0.00001 0.00006 -3.13349 D31 0.00305 -0.00000 0.00000 -0.00004 -0.00003 0.00301 D32 -0.00238 -0.00000 -0.00006 -0.00007 -0.00013 -0.00251 D33 3.13565 -0.00000 -0.00014 0.00005 -0.00010 3.13555 D34 -3.13898 -0.00000 -0.00001 -0.00002 -0.00003 -3.13901 D35 -0.00095 -0.00000 -0.00009 0.00009 -0.00000 -0.00095 D36 -0.00034 0.00000 0.00003 -0.00001 0.00002 -0.00032 D37 3.13518 -0.00001 -0.00017 0.00014 -0.00002 3.13515 D38 -3.13839 0.00000 0.00011 -0.00012 -0.00001 -3.13840 D39 -0.00287 -0.00000 -0.00008 0.00003 -0.00006 -0.00292 D40 -3.10241 0.00000 -0.00015 -0.00003 -0.00018 -3.10259 D41 -1.02296 -0.00000 -0.00008 -0.00025 -0.00033 -1.02329 D42 1.06426 0.00001 -0.00019 0.00000 -0.00019 1.06408 D43 1.00978 -0.00001 -0.00004 -0.00020 -0.00024 1.00955 D44 3.08923 -0.00001 0.00003 -0.00042 -0.00038 3.08884 D45 -1.10673 0.00000 -0.00008 -0.00017 -0.00024 -1.10698 D46 -1.02099 -0.00001 -0.00009 -0.00014 -0.00022 -1.02122 D47 1.05845 -0.00001 -0.00001 -0.00036 -0.00037 1.05808 D48 -3.13751 0.00000 -0.00013 -0.00010 -0.00023 -3.13774 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.007556 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-4.036799D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048231 -0.119468 -0.017012 2 6 0 0.021628 -0.118922 1.498833 3 6 0 1.179904 -0.436655 2.222322 4 6 0 1.169988 -0.418489 3.617346 5 6 0 0.000653 -0.082694 4.304766 6 6 0 -1.157871 0.231563 3.591424 7 6 0 -1.147521 0.213357 2.195041 8 1 0 -2.053895 0.453001 1.645029 9 1 0 -2.071701 0.487978 4.119756 10 1 0 -0.007989 -0.070882 5.391015 11 1 0 2.072793 -0.671371 4.166000 12 1 0 2.090726 -0.707282 1.692970 13 6 0 0.617315 1.209333 -0.569887 14 7 0 0.807574 1.125443 -2.075554 15 1 0 1.219539 1.984891 -2.459925 16 1 0 1.444002 0.353876 -2.310890 17 1 0 -0.075944 0.954848 -2.571675 18 6 0 -0.238157 2.366009 -0.270375 19 7 0 -0.920976 3.270241 -0.026261 20 1 0 1.612610 1.394608 -0.158282 21 1 0 0.693659 -0.925595 -0.382784 22 1 0 -0.953828 -0.279634 -0.427848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516079 0.000000 3 C 2.529013 1.402139 0.000000 4 C 3.815273 2.428285 1.395177 0.000000 5 C 4.322197 2.806245 2.419193 1.397373 0.000000 6 C 3.820826 2.427549 2.790367 2.417058 1.396350 7 C 2.536489 1.400723 2.416645 2.791601 2.420102 8 H 2.740262 2.157839 3.403265 3.878525 3.403284 9 H 4.687852 3.408752 3.876614 3.403329 2.157440 10 H 5.408538 3.892591 3.403748 2.157398 1.086348 11 H 4.679854 3.409730 2.151796 1.086291 2.158602 12 H 2.727883 2.159866 1.087680 2.152761 3.402939 13 C 1.547656 2.529566 3.289713 4.526386 5.080536 14 N 2.522697 3.865540 4.588085 5.909669 6.543639 15 H 3.430468 4.640343 5.271517 6.535435 7.177857 16 H 2.726556 4.093980 4.609197 5.984615 6.785334 17 H 2.774145 4.210884 5.147412 6.460835 6.954697 18 C 2.514718 3.061449 4.009908 4.985045 5.194718 19 N 3.525560 3.834167 4.817769 5.590593 5.554221 20 H 2.181666 2.751005 3.034474 4.211722 4.969872 21 H 1.095539 2.154723 2.694823 4.060183 4.812885 22 H 1.094788 2.165512 3.406005 4.570937 4.831921 6 7 8 9 10 6 C 0.000000 7 C 1.396540 0.000000 8 H 2.154147 1.086948 0.000000 9 H 1.086264 2.152685 2.475038 0.000000 10 H 2.156903 3.404935 4.300302 2.487434 0.000000 11 H 3.403325 3.877867 4.964783 4.303843 2.488153 12 H 3.878007 3.403807 4.304235 4.964246 4.299436 13 C 4.628587 3.428037 3.551514 5.453798 6.128810 14 N 6.064374 4.784588 4.741616 6.861374 7.605656 15 H 6.733873 5.514527 5.469251 7.507677 8.207940 16 H 6.451512 5.199918 5.281515 7.330168 7.849079 17 H 6.299007 4.941626 4.684521 6.998305 8.028772 18 C 4.507241 3.396929 3.259644 5.114894 6.167881 19 N 4.730468 3.785504 3.466058 5.123926 6.429893 20 H 4.805053 3.814683 4.193068 5.718194 5.963951 21 H 4.534479 3.366354 3.682608 5.469759 5.878742 22 H 4.056784 2.675837 2.458398 4.745479 5.898928 11 12 13 14 15 11 H 0.000000 12 H 2.473356 0.000000 13 C 5.299442 3.311325 0.000000 14 N 6.617123 4.382595 1.519958 0.000000 15 H 7.189342 5.025265 2.129884 1.027670 0.000000 16 H 6.587611 4.192279 2.108628 1.027492 1.653119 17 H 7.256578 5.064023 2.133665 1.027542 1.658841 18 C 5.852144 4.327070 1.469503 2.427185 2.657867 19 N 6.486448 5.277006 2.628537 3.433314 3.486639 20 H 4.814504 2.841420 1.092867 2.096775 2.408422 21 H 4.760050 2.511615 2.144471 2.661806 3.614138 22 H 5.515191 3.734978 2.169260 2.791364 3.739108 16 17 18 19 20 16 H 0.000000 17 H 1.655117 0.000000 18 C 3.322956 2.704380 0.000000 19 N 4.395206 3.543199 1.159081 0.000000 20 H 2.396930 2.978098 2.093209 3.155073 0.000000 21 H 2.432623 2.986570 3.422802 4.509900 2.505637 22 H 3.113964 2.625000 2.745252 3.572669 3.076094 21 22 21 H 0.000000 22 H 1.770172 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.861670 -0.733234 0.861053 2 6 0 0.561140 -0.398782 0.458249 3 6 0 1.296065 -1.292545 -0.333627 4 6 0 2.598731 -0.983533 -0.726173 5 6 0 3.181459 0.223296 -0.330393 6 6 0 2.457257 1.117042 0.461152 7 6 0 1.153310 0.807409 0.853801 8 1 0 0.596438 1.504192 1.474963 9 1 0 2.906390 2.054347 0.776918 10 1 0 4.196638 0.463029 -0.633861 11 1 0 3.159044 -1.686800 -1.335675 12 1 0 0.850999 -2.237312 -0.637567 13 6 0 -1.863012 -0.377335 -0.264064 14 7 0 -3.255098 -0.882665 0.078000 15 1 0 -3.929872 -0.689627 -0.672681 16 1 0 -3.239659 -1.900741 0.215920 17 1 0 -3.621444 -0.462915 0.941390 18 6 0 -1.940639 1.066848 -0.524349 19 7 0 -1.991331 2.208024 -0.720858 20 1 0 -1.586088 -0.885363 -1.191199 21 1 0 -0.957103 -1.807783 1.051954 22 1 0 -1.146194 -0.203543 1.775950 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1413498 0.6720917 0.5761529 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.3369134873 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000252 0.000067 0.000195 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9240075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 515. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 877 392. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 6.07D-13 for 1182 812. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -458.909934597 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0101 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 0.000000153 0.000004156 0.000006912 2 6 0.000033232 -0.000007390 -0.000002839 3 6 -0.000007451 0.000014916 0.000004760 4 6 -0.000020257 0.000005473 0.000018348 5 6 -0.000010569 -0.000011727 -0.000001034 6 6 -0.000026188 -0.000022201 -0.000022609 7 6 -0.000015556 -0.000019684 -0.000000471 8 1 -0.000007275 -0.000032154 -0.000021315 9 1 -0.000029075 -0.000036040 -0.000021316 10 1 -0.000032819 -0.000006817 -0.000002951 11 1 -0.000012723 0.000021829 0.000014972 12 1 0.000010931 0.000029334 0.000022414 13 6 0.000031654 0.000001350 -0.000061743 14 7 -0.000002395 0.000011137 0.000061690 15 1 0.000007213 0.000008083 -0.000001281 16 1 0.000048007 0.000014731 0.000009116 17 1 0.000016987 0.000004762 -0.000003948 18 6 -0.000014493 0.000008168 0.000003525 19 7 -0.000024503 -0.000009909 -0.000008378 20 1 0.000000871 0.000015248 0.000022821 21 1 0.000026439 0.000017493 -0.000003204 22 1 0.000027815 -0.000010759 -0.000013469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061743 RMS 0.000020669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069110 RMS 0.000013135 Search for a local minimum. Step number 10 out of a maximum of 118 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 4 5 6 7 8 9 10 DE= -1.39D-06 DEPred=-4.04D-07 R= 3.44D+00 TightC=F SS= 1.41D+00 RLast= 7.16D-03 DXNew= 2.4000D+00 2.1472D-02 Trust test= 3.44D+00 RLast= 7.16D-03 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00286 0.00501 0.00747 0.01456 0.02024 Eigenvalues --- 0.02066 0.02084 0.02090 0.02108 0.02110 Eigenvalues --- 0.02118 0.02126 0.04246 0.04811 0.05003 Eigenvalues --- 0.05269 0.05430 0.05472 0.05572 0.06328 Eigenvalues --- 0.08738 0.09080 0.12553 0.14009 0.15690 Eigenvalues --- 0.15971 0.15985 0.16002 0.16008 0.16108 Eigenvalues --- 0.16209 0.17839 0.20162 0.22000 0.22031 Eigenvalues --- 0.23447 0.23545 0.25101 0.28354 0.30043 Eigenvalues --- 0.31784 0.33487 0.33955 0.34549 0.35044 Eigenvalues --- 0.35130 0.35152 0.35158 0.35181 0.35211 Eigenvalues --- 0.40502 0.41480 0.41562 0.43319 0.43628 Eigenvalues --- 0.45095 0.45467 0.45929 0.45996 1.26409 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.19636471D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03151 -0.02690 0.12240 -0.11173 -0.00263 RFO-DIIS coefs: -0.01749 0.00270 0.00214 Iteration 1 RMS(Cart)= 0.00163027 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86497 0.00001 -0.00004 0.00005 0.00001 2.86498 R2 2.92465 0.00000 -0.00000 0.00001 0.00001 2.92465 R3 2.07027 -0.00001 0.00006 -0.00006 0.00000 2.07027 R4 2.06885 -0.00000 0.00002 -0.00002 -0.00001 2.06884 R5 2.64966 -0.00000 0.00003 -0.00003 -0.00001 2.64965 R6 2.64698 0.00001 0.00000 0.00002 0.00003 2.64701 R7 2.63650 0.00001 0.00001 0.00000 0.00001 2.63651 R8 2.05542 -0.00000 -0.00001 0.00001 -0.00000 2.05542 R9 2.64065 -0.00001 -0.00004 0.00002 -0.00002 2.64063 R10 2.05279 -0.00000 -0.00000 0.00000 -0.00000 2.05279 R11 2.63872 0.00000 0.00000 0.00001 0.00001 2.63873 R12 2.05290 -0.00000 0.00000 -0.00000 -0.00000 2.05290 R13 2.63908 -0.00001 -0.00002 -0.00000 -0.00002 2.63906 R14 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R15 2.05403 0.00000 -0.00001 0.00002 0.00001 2.05404 R16 2.87230 -0.00004 -0.00026 0.00007 -0.00019 2.87211 R17 2.77696 0.00001 -0.00001 0.00006 0.00005 2.77701 R18 2.06522 0.00000 -0.00004 0.00004 0.00001 2.06523 R19 1.94201 -0.00000 0.00005 -0.00004 0.00001 1.94202 R20 1.94168 0.00001 0.00003 0.00000 0.00004 1.94171 R21 1.94177 0.00001 -0.00009 0.00012 0.00003 1.94180 R22 2.19035 0.00000 -0.00001 0.00001 0.00000 2.19035 A1 1.94263 0.00007 0.00036 -0.00009 0.00027 1.94289 A2 1.92242 -0.00001 -0.00005 0.00008 0.00003 1.92245 A3 1.93821 -0.00002 0.00004 -0.00011 -0.00007 1.93813 A4 1.87116 -0.00004 -0.00013 -0.00001 -0.00014 1.87102 A5 1.90510 -0.00001 -0.00013 0.00011 -0.00002 1.90509 A6 1.88210 0.00001 -0.00011 0.00003 -0.00008 1.88202 A7 2.09593 0.00003 0.00015 -0.00000 0.00015 2.09608 A8 2.10795 -0.00003 -0.00008 -0.00003 -0.00011 2.10784 A9 2.07922 -0.00001 -0.00006 0.00003 -0.00004 2.07918 A10 2.10263 0.00000 0.00004 -0.00002 0.00001 2.10264 A11 2.09095 0.00001 0.00008 -0.00001 0.00007 2.09102 A12 2.08957 -0.00001 -0.00012 0.00004 -0.00008 2.08949 A13 2.09550 0.00000 0.00000 0.00001 0.00002 2.09552 A14 2.08987 -0.00000 -0.00001 -0.00002 -0.00003 2.08984 A15 2.09780 -0.00000 0.00001 0.00000 0.00001 2.09781 A16 2.09100 -0.00000 -0.00002 0.00001 -0.00002 2.09098 A17 2.09574 0.00000 0.00001 -0.00000 0.00001 2.09575 A18 2.09644 -0.00000 0.00001 -0.00001 0.00000 2.09644 A19 2.09639 0.00000 0.00002 -0.00002 -0.00000 2.09638 A20 2.09744 0.00000 -0.00003 0.00003 0.00000 2.09744 A21 2.08936 -0.00000 0.00001 -0.00001 0.00000 2.08936 A22 2.10163 0.00001 0.00003 0.00000 0.00003 2.10166 A23 2.09071 -0.00000 -0.00005 0.00002 -0.00003 2.09068 A24 2.09082 -0.00000 0.00002 -0.00002 0.00000 2.09082 A25 1.93105 -0.00005 -0.00010 0.00002 -0.00007 1.93098 A26 1.97028 0.00002 0.00012 -0.00013 -0.00001 1.97027 A27 1.92398 0.00000 0.00003 -0.00006 -0.00003 1.92396 A28 1.89464 0.00001 0.00002 0.00005 0.00007 1.89472 A29 1.84258 0.00003 -0.00002 0.00011 0.00009 1.84267 A30 1.89650 -0.00001 -0.00007 0.00002 -0.00005 1.89645 A31 1.95468 0.00002 0.00007 0.00004 0.00011 1.95479 A32 1.92396 -0.00000 0.00015 -0.00014 0.00001 1.92396 A33 1.96040 -0.00001 0.00012 -0.00011 0.00002 1.96041 A34 1.86924 -0.00001 0.00000 -0.00008 -0.00008 1.86917 A35 1.87858 -0.00001 -0.00010 0.00002 -0.00008 1.87849 A36 1.87269 0.00001 -0.00026 0.00028 0.00002 1.87271 A37 3.13353 0.00000 0.00002 -0.00011 -0.00008 3.13344 A38 3.15145 -0.00001 0.00002 -0.00014 -0.00012 3.15133 D1 -1.43766 0.00001 0.00198 0.00029 0.00227 -1.43539 D2 1.68962 0.00002 0.00264 -0.00003 0.00261 1.69223 D3 0.63532 0.00001 0.00201 0.00026 0.00228 0.63760 D4 -2.52058 0.00002 0.00267 -0.00005 0.00262 -2.51797 D5 2.71912 -0.00000 0.00187 0.00028 0.00215 2.72128 D6 -0.43678 0.00001 0.00253 -0.00003 0.00250 -0.43429 D7 3.01236 0.00001 -0.00025 0.00005 -0.00019 3.01216 D8 -1.14362 -0.00000 -0.00020 0.00004 -0.00016 -1.14378 D9 0.98083 0.00001 -0.00019 -0.00006 -0.00024 0.98059 D10 0.90893 -0.00000 -0.00032 0.00002 -0.00029 0.90863 D11 3.03613 -0.00001 -0.00027 0.00001 -0.00026 3.03587 D12 -1.12260 -0.00000 -0.00026 -0.00009 -0.00035 -1.12294 D13 -1.12532 0.00001 -0.00005 -0.00007 -0.00012 -1.12543 D14 1.00189 0.00001 -0.00000 -0.00008 -0.00008 1.00181 D15 3.12634 0.00001 0.00001 -0.00018 -0.00017 3.12618 D16 3.12424 0.00001 0.00063 -0.00025 0.00039 3.12463 D17 -0.02619 0.00001 0.00067 -0.00029 0.00038 -0.02581 D18 -0.00327 0.00000 -0.00002 0.00007 0.00005 -0.00322 D19 3.12948 0.00000 0.00002 0.00002 0.00004 3.12952 D20 -3.12422 -0.00001 -0.00063 0.00020 -0.00043 -3.12466 D21 0.02349 -0.00001 -0.00066 0.00033 -0.00033 0.02316 D22 0.00320 -0.00000 0.00002 -0.00011 -0.00010 0.00310 D23 -3.13228 0.00000 -0.00001 0.00002 0.00001 -3.13227 D24 0.00048 0.00000 0.00002 -0.00001 0.00001 0.00049 D25 3.13643 0.00000 -0.00005 0.00010 0.00005 3.13648 D26 -3.13228 0.00000 -0.00001 0.00003 0.00002 -3.13226 D27 0.00367 0.00000 -0.00009 0.00015 0.00006 0.00373 D28 0.00243 -0.00000 -0.00004 0.00000 -0.00003 0.00240 D29 3.13894 -0.00000 -0.00009 0.00010 0.00001 3.13895 D30 -3.13349 -0.00000 0.00004 -0.00011 -0.00007 -3.13357 D31 0.00301 -0.00000 -0.00001 -0.00002 -0.00003 0.00299 D32 -0.00251 -0.00000 0.00004 -0.00005 -0.00001 -0.00252 D33 3.13555 -0.00000 0.00006 -0.00008 -0.00002 3.13554 D34 -3.13901 -0.00000 0.00009 -0.00015 -0.00006 -3.13907 D35 -0.00095 -0.00000 0.00011 -0.00017 -0.00006 -0.00101 D36 -0.00032 0.00000 -0.00003 0.00011 0.00008 -0.00025 D37 3.13515 -0.00000 -0.00001 -0.00003 -0.00003 3.13512 D38 -3.13840 0.00000 -0.00005 0.00013 0.00008 -3.13832 D39 -0.00292 -0.00000 -0.00003 0.00000 -0.00003 -0.00295 D40 -3.10259 0.00000 0.00023 -0.00016 0.00006 -3.10252 D41 -1.02329 0.00000 0.00037 -0.00033 0.00004 -1.02325 D42 1.06408 0.00000 0.00022 -0.00014 0.00008 1.06416 D43 1.00955 -0.00000 0.00013 -0.00005 0.00008 1.00962 D44 3.08884 -0.00000 0.00027 -0.00022 0.00005 3.08890 D45 -1.10698 -0.00000 0.00012 -0.00003 0.00009 -1.10688 D46 -1.02122 -0.00001 0.00020 -0.00016 0.00005 -1.02117 D47 1.05808 -0.00001 0.00035 -0.00032 0.00003 1.05811 D48 -3.13774 -0.00000 0.00020 -0.00013 0.00007 -3.13767 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005973 0.001800 NO RMS Displacement 0.001630 0.001200 NO Predicted change in Energy=-1.346226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047425 -0.118787 -0.016897 2 6 0 0.021276 -0.118395 1.498959 3 6 0 1.179999 -0.434926 2.222251 4 6 0 1.170171 -0.417284 3.617288 5 6 0 0.000481 -0.083238 4.304939 6 6 0 -1.158495 0.229840 3.591799 7 6 0 -1.148216 0.212209 2.195418 8 1 0 -2.054939 0.450897 1.645562 9 1 0 -2.072614 0.484880 4.120295 10 1 0 -0.008084 -0.071826 5.391192 11 1 0 2.073366 -0.669183 4.165751 12 1 0 2.091158 -0.704224 1.692806 13 6 0 0.617888 1.209262 -0.570168 14 7 0 0.807641 1.124763 -2.075762 15 1 0 1.220544 1.983570 -2.460565 16 1 0 1.443100 0.352366 -2.311075 17 1 0 -0.076220 0.955125 -2.571631 18 6 0 -0.236199 2.366988 -0.270626 19 7 0 -0.917815 3.272091 -0.026377 20 1 0 1.613472 1.393488 -0.158780 21 1 0 0.691759 -0.925642 -0.382992 22 1 0 -0.954957 -0.277816 -0.427378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516082 0.000000 3 C 2.529121 1.402135 0.000000 4 C 3.815359 2.428294 1.395183 0.000000 5 C 4.322237 2.806277 2.419201 1.397364 0.000000 6 C 3.820795 2.427572 2.790364 2.417044 1.396356 7 C 2.536425 1.400737 2.416627 2.791576 2.420097 8 H 2.740118 2.157836 3.403245 3.878502 3.403284 9 H 4.687787 3.408771 3.876611 3.403318 2.157447 10 H 5.408578 3.892622 3.403758 2.157397 1.086347 11 H 4.679949 3.409725 2.151784 1.086291 2.158601 12 H 2.728125 2.159904 1.087679 2.152715 3.402910 13 C 1.547660 2.529803 3.288909 4.526086 5.081182 14 N 2.522551 3.865545 4.587395 5.909327 6.544013 15 H 3.430397 4.640510 5.270630 6.535055 7.178600 16 H 2.726379 4.093844 4.608697 5.984341 6.785465 17 H 2.774029 4.210897 5.147002 6.460628 6.954947 18 C 2.514735 3.061838 4.008837 4.984568 5.195711 19 N 3.525596 3.834571 4.816547 5.589943 5.555339 20 H 2.181653 2.751178 3.033200 4.211187 4.970638 21 H 1.095540 2.154747 2.695639 4.060732 4.812920 22 H 1.094785 2.165461 3.406355 4.571099 4.831723 6 7 8 9 10 6 C 0.000000 7 C 1.396531 0.000000 8 H 2.154140 1.086951 0.000000 9 H 1.086264 2.152677 2.475030 0.000000 10 H 2.156910 3.404930 4.300302 2.487445 0.000000 11 H 3.403320 3.877842 4.964760 4.303845 2.488167 12 H 3.878002 3.403823 4.304261 4.964240 4.299396 13 C 4.629986 3.429534 3.553672 5.455637 6.129505 14 N 6.065296 4.785510 4.743069 6.862685 7.606091 15 H 6.735467 5.516060 5.471577 7.509906 8.208792 16 H 6.451916 5.200292 5.282135 7.330779 7.849254 17 H 6.299622 4.942252 4.685541 6.999186 8.029061 18 C 4.509585 3.399443 3.263586 5.118100 6.168957 19 N 4.733330 3.788447 3.470960 5.128060 6.431131 20 H 4.806737 3.816358 4.195399 5.720428 5.964795 21 H 4.534043 3.365771 3.681609 5.469089 5.878774 22 H 4.056221 2.675170 2.457247 4.744702 5.898708 11 12 13 14 15 11 H 0.000000 12 H 2.473258 0.000000 13 C 5.298670 3.309532 0.000000 14 N 6.616403 4.381177 1.519855 0.000000 15 H 7.188357 5.023216 2.129871 1.027674 0.000000 16 H 6.587114 4.191351 2.108555 1.027510 1.653090 17 H 7.256130 5.063239 2.133595 1.027557 1.658804 18 C 5.850972 4.324812 1.469530 2.427187 2.657996 19 N 6.484963 5.274523 2.628565 3.433393 3.486852 20 H 4.813282 2.838477 1.092871 2.096759 2.408486 21 H 4.760848 2.513221 2.144367 2.661402 3.613785 22 H 5.515501 3.735749 2.169247 2.791262 3.739053 16 17 18 19 20 16 H 0.000000 17 H 1.655155 0.000000 18 C 3.322977 2.704362 0.000000 19 N 4.395288 3.543294 1.159081 0.000000 20 H 2.396943 2.978099 2.093202 3.155011 0.000000 21 H 2.432143 2.986172 3.422739 4.509863 2.505632 22 H 3.113859 2.624908 2.745208 3.572677 3.076074 21 22 21 H 0.000000 22 H 1.770120 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.861613 -0.732112 0.861518 2 6 0 0.561202 -0.398301 0.458192 3 6 0 1.295120 -1.291627 -0.335101 4 6 0 2.597935 -0.983214 -0.727644 5 6 0 3.181847 0.222564 -0.330438 6 6 0 2.458649 1.115892 0.462506 7 6 0 1.154548 0.806883 0.855102 8 1 0 0.598471 1.503311 1.477377 9 1 0 2.908695 2.052377 0.779403 10 1 0 4.197132 0.461827 -0.633914 11 1 0 3.157410 -1.686149 -1.338297 12 1 0 0.849222 -2.235628 -0.640197 13 6 0 -1.863352 -0.377368 -0.263616 14 7 0 -3.255150 -0.882503 0.079451 15 1 0 -3.930310 -0.690373 -0.671121 16 1 0 -3.239532 -1.900457 0.218389 17 1 0 -3.621263 -0.461910 0.942547 18 6 0 -1.941149 1.066586 -0.525270 19 7 0 -1.991887 2.207550 -0.722999 20 1 0 -1.586630 -0.886223 -1.190362 21 1 0 -0.957219 -1.806441 1.053570 22 1 0 -1.145835 -0.201479 1.775958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1413878 0.6718087 0.5761656 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.3171867317 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000047 -0.000070 0.000065 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9250608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1736 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 7.62D-13 for 1183 812. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -458.909934450 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0101 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 0.000011685 -0.000007632 -0.000007299 2 6 0.000006277 0.000004668 0.000000839 3 6 -0.000000073 0.000013096 0.000005133 4 6 -0.000013323 0.000010779 0.000010663 5 6 -0.000020792 -0.000006722 -0.000002862 6 6 -0.000020561 -0.000020699 -0.000012773 7 6 -0.000008805 -0.000021715 -0.000014688 8 1 -0.000004536 -0.000030744 -0.000021155 9 1 -0.000028448 -0.000034091 -0.000021050 10 1 -0.000032978 -0.000008788 -0.000002545 11 1 -0.000013824 0.000020188 0.000015883 12 1 0.000008778 0.000020267 0.000015449 13 6 0.000008630 0.000015473 -0.000003453 14 7 0.000014745 0.000008694 0.000009191 15 1 0.000010984 0.000020971 0.000012131 16 1 0.000031086 0.000024692 0.000011243 17 1 0.000030708 0.000000379 0.000000666 18 6 -0.000008324 -0.000005916 0.000006393 19 7 -0.000028066 -0.000014345 -0.000008683 20 1 -0.000001586 0.000019339 0.000013390 21 1 0.000033354 0.000004815 0.000004725 22 1 0.000025068 -0.000012709 -0.000011197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034091 RMS 0.000016356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012924 RMS 0.000002593 Search for a local minimum. Step number 11 out of a maximum of 118 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 4 5 6 7 8 9 10 11 DE= 1.48D-07 DEPred=-1.35D-07 R=-1.10D+00 Trust test=-1.10D+00 RLast= 6.02D-03 DXMaxT set to 7.14D-01 ITU= -1 1 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00312 0.00465 0.00696 0.01487 0.02013 Eigenvalues --- 0.02061 0.02085 0.02102 0.02109 0.02111 Eigenvalues --- 0.02120 0.02169 0.04282 0.04861 0.05005 Eigenvalues --- 0.05318 0.05396 0.05518 0.05537 0.06374 Eigenvalues --- 0.08761 0.09070 0.12563 0.14122 0.15815 Eigenvalues --- 0.15931 0.15979 0.16002 0.16010 0.16047 Eigenvalues --- 0.16435 0.17793 0.21980 0.22001 0.22456 Eigenvalues --- 0.23508 0.24045 0.26392 0.28458 0.30245 Eigenvalues --- 0.31575 0.33494 0.33959 0.34544 0.35050 Eigenvalues --- 0.35103 0.35151 0.35158 0.35173 0.35204 Eigenvalues --- 0.40331 0.41465 0.41603 0.43308 0.43674 Eigenvalues --- 0.45074 0.45473 0.45918 0.45999 1.26414 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.47467771D-08. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.03115 0.22390 -0.18359 -0.05206 -0.02221 RFO-DIIS coefs: 0.00230 0.00049 0.00001 0.00000 Iteration 1 RMS(Cart)= 0.00024101 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86498 0.00000 -0.00002 0.00002 0.00000 2.86498 R2 2.92465 0.00000 0.00003 -0.00001 0.00002 2.92467 R3 2.07027 0.00000 -0.00000 0.00000 0.00000 2.07027 R4 2.06884 -0.00000 0.00001 -0.00001 -0.00000 2.06884 R5 2.64965 -0.00000 -0.00001 0.00000 -0.00001 2.64964 R6 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R7 2.63651 0.00000 0.00001 0.00000 0.00001 2.63652 R8 2.05542 0.00000 -0.00000 0.00000 0.00000 2.05542 R9 2.64063 -0.00000 0.00000 -0.00001 -0.00001 2.64063 R10 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R11 2.63873 0.00000 0.00000 0.00000 0.00000 2.63874 R12 2.05290 0.00000 -0.00000 0.00000 0.00000 2.05290 R13 2.63906 -0.00000 -0.00001 0.00001 -0.00000 2.63906 R14 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R15 2.05404 -0.00000 -0.00000 -0.00000 -0.00000 2.05404 R16 2.87211 -0.00001 -0.00009 0.00005 -0.00004 2.87207 R17 2.77701 -0.00000 0.00002 -0.00002 -0.00000 2.77701 R18 2.06523 -0.00000 0.00001 -0.00001 -0.00000 2.06522 R19 1.94202 0.00000 -0.00001 0.00001 0.00000 1.94203 R20 1.94171 -0.00000 0.00001 -0.00001 -0.00000 1.94171 R21 1.94180 -0.00000 0.00004 -0.00005 -0.00001 1.94179 R22 2.19035 -0.00000 -0.00000 -0.00000 -0.00000 2.19035 A1 1.94289 -0.00001 0.00001 -0.00005 -0.00005 1.94285 A2 1.92245 0.00000 0.00002 -0.00000 0.00002 1.92247 A3 1.93813 0.00000 -0.00003 0.00002 -0.00001 1.93812 A4 1.87102 0.00001 -0.00000 0.00002 0.00002 1.87104 A5 1.90509 0.00000 0.00000 -0.00001 -0.00000 1.90508 A6 1.88202 -0.00000 0.00000 0.00002 0.00002 1.88204 A7 2.09608 0.00001 0.00003 -0.00001 0.00001 2.09610 A8 2.10784 -0.00001 -0.00002 0.00001 -0.00002 2.10782 A9 2.07918 0.00000 -0.00000 0.00001 0.00000 2.07918 A10 2.10264 -0.00000 -0.00000 0.00000 -0.00000 2.10264 A11 2.09102 0.00000 0.00001 -0.00001 -0.00000 2.09102 A12 2.08949 0.00000 -0.00001 0.00001 0.00000 2.08949 A13 2.09552 0.00000 0.00000 -0.00000 0.00000 2.09552 A14 2.08984 0.00000 -0.00001 0.00001 -0.00000 2.08984 A15 2.09781 -0.00000 0.00001 -0.00001 0.00000 2.09781 A16 2.09098 -0.00000 -0.00000 0.00000 -0.00000 2.09098 A17 2.09575 0.00000 0.00001 -0.00001 0.00000 2.09575 A18 2.09644 -0.00000 -0.00001 0.00001 -0.00000 2.09644 A19 2.09638 -0.00000 -0.00000 0.00000 -0.00000 2.09638 A20 2.09744 0.00000 0.00000 -0.00000 0.00000 2.09744 A21 2.08936 -0.00000 0.00000 -0.00000 -0.00000 2.08936 A22 2.10166 0.00000 0.00001 -0.00001 -0.00000 2.10166 A23 2.09068 -0.00000 -0.00002 0.00001 -0.00001 2.09068 A24 2.09082 0.00000 0.00001 -0.00000 0.00001 2.09083 A25 1.93098 0.00000 0.00001 0.00000 0.00001 1.93099 A26 1.97027 -0.00001 0.00000 -0.00003 -0.00003 1.97024 A27 1.92396 0.00000 -0.00004 0.00003 -0.00001 1.92395 A28 1.89472 0.00000 0.00002 -0.00000 0.00002 1.89473 A29 1.84267 -0.00000 0.00003 -0.00002 0.00001 1.84268 A30 1.89645 0.00000 -0.00003 0.00003 -0.00000 1.89645 A31 1.95479 -0.00000 0.00002 -0.00001 0.00000 1.95480 A32 1.92396 0.00000 0.00003 -0.00003 -0.00000 1.92396 A33 1.96041 -0.00000 0.00004 -0.00002 0.00001 1.96042 A34 1.86917 0.00000 -0.00001 0.00001 -0.00000 1.86916 A35 1.87849 0.00000 -0.00003 0.00002 -0.00001 1.87849 A36 1.87271 -0.00000 -0.00005 0.00004 -0.00001 1.87270 A37 3.13344 0.00000 0.00008 0.00001 0.00008 3.13352 A38 3.15133 0.00000 0.00008 -0.00005 0.00002 3.15136 D1 -1.43539 -0.00000 -0.00017 -0.00002 -0.00018 -1.43557 D2 1.69223 -0.00000 -0.00016 0.00001 -0.00015 1.69208 D3 0.63760 -0.00000 -0.00015 -0.00002 -0.00017 0.63742 D4 -2.51797 -0.00000 -0.00015 0.00000 -0.00014 -2.51811 D5 2.72128 0.00000 -0.00015 0.00001 -0.00014 2.72114 D6 -0.43429 0.00000 -0.00015 0.00004 -0.00011 -0.43440 D7 3.01216 0.00001 0.00030 -0.00000 0.00030 3.01247 D8 -1.14378 0.00001 0.00034 -0.00002 0.00032 -1.14346 D9 0.98059 0.00000 0.00028 0.00001 0.00029 0.98088 D10 0.90863 0.00000 0.00027 0.00002 0.00029 0.90892 D11 3.03587 0.00000 0.00031 -0.00001 0.00031 3.03618 D12 -1.12294 0.00000 0.00025 0.00003 0.00028 -1.12266 D13 -1.12543 0.00000 0.00027 -0.00001 0.00026 -1.12518 D14 1.00181 0.00000 0.00031 -0.00004 0.00027 1.00208 D15 3.12618 -0.00000 0.00025 -0.00000 0.00025 3.12642 D16 3.12463 -0.00000 -0.00005 0.00002 -0.00003 3.12460 D17 -0.02581 -0.00000 -0.00005 -0.00003 -0.00008 -0.02589 D18 -0.00322 -0.00000 -0.00006 -0.00000 -0.00006 -0.00328 D19 3.12952 -0.00000 -0.00006 -0.00005 -0.00011 3.12941 D20 -3.12466 0.00000 0.00003 -0.00000 0.00003 -3.12462 D21 0.02316 0.00000 0.00003 -0.00002 0.00002 0.02318 D22 0.00310 0.00000 0.00004 0.00002 0.00006 0.00316 D23 -3.13227 0.00000 0.00004 0.00001 0.00004 -3.13222 D24 0.00049 0.00000 0.00003 -0.00002 0.00001 0.00050 D25 3.13648 -0.00000 0.00002 -0.00002 0.00000 3.13648 D26 -3.13226 0.00000 0.00003 0.00003 0.00007 -3.13220 D27 0.00373 0.00000 0.00002 0.00003 0.00005 0.00378 D28 0.00240 0.00000 0.00001 0.00002 0.00003 0.00243 D29 3.13895 -0.00000 -0.00003 0.00003 -0.00000 3.13895 D30 -3.13357 0.00000 0.00002 0.00002 0.00004 -3.13352 D31 0.00299 0.00000 -0.00002 0.00003 0.00001 0.00300 D32 -0.00252 -0.00000 -0.00002 -0.00000 -0.00003 -0.00255 D33 3.13554 -0.00000 -0.00001 -0.00002 -0.00003 3.13550 D34 -3.13907 0.00000 0.00002 -0.00001 0.00001 -3.13906 D35 -0.00101 0.00000 0.00003 -0.00003 -0.00000 -0.00102 D36 -0.00025 -0.00000 -0.00000 -0.00002 -0.00002 -0.00027 D37 3.13512 0.00000 -0.00000 -0.00000 -0.00000 3.13512 D38 -3.13832 -0.00000 -0.00001 -0.00000 -0.00001 -3.13833 D39 -0.00295 0.00000 -0.00001 0.00002 0.00000 -0.00295 D40 -3.10252 -0.00000 -0.00024 -0.00003 -0.00027 -3.10279 D41 -1.02325 -0.00000 -0.00022 -0.00005 -0.00027 -1.02351 D42 1.06416 -0.00000 -0.00024 -0.00003 -0.00027 1.06389 D43 1.00962 -0.00000 -0.00027 0.00001 -0.00025 1.00937 D44 3.08890 0.00000 -0.00025 -0.00001 -0.00025 3.08864 D45 -1.10688 0.00000 -0.00027 0.00001 -0.00026 -1.10714 D46 -1.02117 -0.00000 -0.00026 -0.00001 -0.00027 -1.02143 D47 1.05811 -0.00000 -0.00024 -0.00002 -0.00027 1.05784 D48 -3.13767 0.00000 -0.00026 -0.00001 -0.00027 -3.13794 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000960 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-7.039647D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5477 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4007 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3974 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3965 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.087 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5199 -DE/DX = 0.0 ! ! R17 R(13,18) 1.4695 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0929 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0277 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0275 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0276 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1591 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3197 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.1484 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0469 -DE/DX = 0.0 ! ! A4 A(13,1,21) 107.2016 -DE/DX = 0.0 ! ! A5 A(13,1,22) 109.1534 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.8319 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0968 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7702 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1283 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4722 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.8068 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.719 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0644 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7393 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1955 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8044 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0777 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1173 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1139 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1743 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7115 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4164 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7872 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.7954 -DE/DX = 0.0 ! ! A25 A(1,13,14) 110.6369 -DE/DX = 0.0 ! ! A26 A(1,13,18) 112.8881 -DE/DX = 0.0 ! ! A27 A(1,13,20) 110.2347 -DE/DX = 0.0 ! ! A28 A(14,13,18) 108.5592 -DE/DX = 0.0 ! ! A29 A(14,13,20) 105.577 -DE/DX = 0.0 ! ! A30 A(18,13,20) 108.6585 -DE/DX = 0.0 ! ! A31 A(13,14,15) 112.0014 -DE/DX = 0.0 ! ! A32 A(13,14,16) 110.2349 -DE/DX = 0.0 ! ! A33 A(13,14,17) 112.3233 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.0953 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6297 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2982 -DE/DX = 0.0 ! ! A37 L(13,18,19,4,-1) 179.533 -DE/DX = 0.0 ! ! A38 L(13,18,19,4,-2) 180.5581 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -82.2418 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 96.9577 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 36.5317 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) -144.2688 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 155.9176 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -24.8829 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 172.5843 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -65.5338 -DE/DX = 0.0 ! ! D9 D(2,1,13,20) 56.1836 -DE/DX = 0.0 ! ! D10 D(21,1,13,14) 52.0607 -DE/DX = 0.0 ! ! D11 D(21,1,13,18) 173.9426 -DE/DX = 0.0 ! ! D12 D(21,1,13,20) -64.34 -DE/DX = 0.0 ! ! D13 D(22,1,13,14) -64.4827 -DE/DX = 0.0 ! ! D14 D(22,1,13,18) 57.3992 -DE/DX = 0.0 ! ! D15 D(22,1,13,20) 179.1167 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.028 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.479 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.1846 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) 179.3084 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.0296 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.3271 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.1776 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.4658 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.0281 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 179.707 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) -179.4654 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) 0.2136 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.1374 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 179.8486 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -179.5401 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 0.1711 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.1444 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 179.653 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -179.8554 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) -0.0581 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) -0.0141 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 179.6292 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.8124 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) -0.1691 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -177.7614 -DE/DX = 0.0 ! ! D41 D(1,13,14,16) -58.6278 -DE/DX = 0.0 ! ! D42 D(1,13,14,17) 60.9718 -DE/DX = 0.0 ! ! D43 D(18,13,14,15) 57.8471 -DE/DX = 0.0 ! ! D44 D(18,13,14,16) 176.9807 -DE/DX = 0.0 ! ! D45 D(18,13,14,17) -63.4198 -DE/DX = 0.0 ! ! D46 D(20,13,14,15) -58.5086 -DE/DX = 0.0 ! ! D47 D(20,13,14,16) 60.625 -DE/DX = 0.0 ! ! D48 D(20,13,14,17) -179.7754 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047425 -0.118787 -0.016897 2 6 0 0.021276 -0.118395 1.498959 3 6 0 1.179999 -0.434926 2.222251 4 6 0 1.170171 -0.417284 3.617288 5 6 0 0.000481 -0.083238 4.304939 6 6 0 -1.158495 0.229840 3.591799 7 6 0 -1.148216 0.212209 2.195418 8 1 0 -2.054939 0.450897 1.645562 9 1 0 -2.072614 0.484880 4.120295 10 1 0 -0.008084 -0.071826 5.391192 11 1 0 2.073366 -0.669183 4.165751 12 1 0 2.091158 -0.704224 1.692806 13 6 0 0.617888 1.209262 -0.570168 14 7 0 0.807641 1.124763 -2.075762 15 1 0 1.220544 1.983570 -2.460565 16 1 0 1.443100 0.352366 -2.311075 17 1 0 -0.076220 0.955125 -2.571631 18 6 0 -0.236199 2.366988 -0.270626 19 7 0 -0.917815 3.272091 -0.026377 20 1 0 1.613472 1.393488 -0.158780 21 1 0 0.691759 -0.925642 -0.382992 22 1 0 -0.954957 -0.277816 -0.427378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516082 0.000000 3 C 2.529121 1.402135 0.000000 4 C 3.815359 2.428294 1.395183 0.000000 5 C 4.322237 2.806277 2.419201 1.397364 0.000000 6 C 3.820795 2.427572 2.790364 2.417044 1.396356 7 C 2.536425 1.400737 2.416627 2.791576 2.420097 8 H 2.740118 2.157836 3.403245 3.878502 3.403284 9 H 4.687787 3.408771 3.876611 3.403318 2.157447 10 H 5.408578 3.892622 3.403758 2.157397 1.086347 11 H 4.679949 3.409725 2.151784 1.086291 2.158601 12 H 2.728125 2.159904 1.087679 2.152715 3.402910 13 C 1.547660 2.529803 3.288909 4.526086 5.081182 14 N 2.522551 3.865545 4.587395 5.909327 6.544013 15 H 3.430397 4.640510 5.270630 6.535055 7.178600 16 H 2.726379 4.093844 4.608697 5.984341 6.785465 17 H 2.774029 4.210897 5.147002 6.460628 6.954947 18 C 2.514735 3.061838 4.008837 4.984568 5.195711 19 N 3.525596 3.834571 4.816547 5.589943 5.555339 20 H 2.181653 2.751178 3.033200 4.211187 4.970638 21 H 1.095540 2.154747 2.695639 4.060732 4.812920 22 H 1.094785 2.165461 3.406355 4.571099 4.831723 6 7 8 9 10 6 C 0.000000 7 C 1.396531 0.000000 8 H 2.154140 1.086951 0.000000 9 H 1.086264 2.152677 2.475030 0.000000 10 H 2.156910 3.404930 4.300302 2.487445 0.000000 11 H 3.403320 3.877842 4.964760 4.303845 2.488167 12 H 3.878002 3.403823 4.304261 4.964240 4.299396 13 C 4.629986 3.429534 3.553672 5.455637 6.129505 14 N 6.065296 4.785510 4.743069 6.862685 7.606091 15 H 6.735467 5.516060 5.471577 7.509906 8.208792 16 H 6.451916 5.200292 5.282135 7.330779 7.849254 17 H 6.299622 4.942252 4.685541 6.999186 8.029061 18 C 4.509585 3.399443 3.263586 5.118100 6.168957 19 N 4.733330 3.788447 3.470960 5.128060 6.431131 20 H 4.806737 3.816358 4.195399 5.720428 5.964795 21 H 4.534043 3.365771 3.681609 5.469089 5.878774 22 H 4.056221 2.675170 2.457247 4.744702 5.898708 11 12 13 14 15 11 H 0.000000 12 H 2.473258 0.000000 13 C 5.298670 3.309532 0.000000 14 N 6.616403 4.381177 1.519855 0.000000 15 H 7.188357 5.023216 2.129871 1.027674 0.000000 16 H 6.587114 4.191351 2.108555 1.027510 1.653090 17 H 7.256130 5.063239 2.133595 1.027557 1.658804 18 C 5.850972 4.324812 1.469530 2.427187 2.657996 19 N 6.484963 5.274523 2.628565 3.433393 3.486852 20 H 4.813282 2.838477 1.092871 2.096759 2.408486 21 H 4.760848 2.513221 2.144367 2.661402 3.613785 22 H 5.515501 3.735749 2.169247 2.791262 3.739053 16 17 18 19 20 16 H 0.000000 17 H 1.655155 0.000000 18 C 3.322977 2.704362 0.000000 19 N 4.395288 3.543294 1.159081 0.000000 20 H 2.396943 2.978099 2.093202 3.155011 0.000000 21 H 2.432143 2.986172 3.422739 4.509863 2.505632 22 H 3.113859 2.624908 2.745208 3.572677 3.076074 21 22 21 H 0.000000 22 H 1.770120 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.861613 -0.732112 0.861518 2 6 0 0.561202 -0.398301 0.458192 3 6 0 1.295120 -1.291627 -0.335101 4 6 0 2.597935 -0.983214 -0.727644 5 6 0 3.181847 0.222564 -0.330438 6 6 0 2.458649 1.115892 0.462506 7 6 0 1.154548 0.806883 0.855102 8 1 0 0.598471 1.503311 1.477377 9 1 0 2.908695 2.052377 0.779403 10 1 0 4.197132 0.461827 -0.633914 11 1 0 3.157410 -1.686149 -1.338297 12 1 0 0.849222 -2.235628 -0.640197 13 6 0 -1.863352 -0.377368 -0.263616 14 7 0 -3.255150 -0.882503 0.079451 15 1 0 -3.930310 -0.690373 -0.671121 16 1 0 -3.239532 -1.900457 0.218389 17 1 0 -3.621263 -0.461910 0.942547 18 6 0 -1.941149 1.066586 -0.525270 19 7 0 -1.991887 2.207550 -0.722999 20 1 0 -1.586630 -0.886223 -1.190362 21 1 0 -0.957219 -1.806441 1.053570 22 1 0 -1.145835 -0.201479 1.775958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1413878 0.6718087 0.5761656 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.49982 -14.37814 -10.32852 -10.27014 -10.23639 Alpha occ. eigenvalues -- -10.21549 -10.20128 -10.20116 -10.19900 -10.19866 Alpha occ. eigenvalues -- -10.19817 -1.04635 -0.94300 -0.87324 -0.83492 Alpha occ. eigenvalues -- -0.76652 -0.75384 -0.70081 -0.63576 -0.62209 Alpha occ. eigenvalues -- -0.61450 -0.58901 -0.57372 -0.52657 -0.51876 Alpha occ. eigenvalues -- -0.47247 -0.46600 -0.46015 -0.42867 -0.42210 Alpha occ. eigenvalues -- -0.41045 -0.39825 -0.37503 -0.37331 -0.36322 Alpha occ. eigenvalues -- -0.35392 -0.34980 -0.26067 -0.25931 Alpha virt. eigenvalues -- -0.03467 -0.01800 -0.01207 -0.00303 0.03363 Alpha virt. eigenvalues -- 0.07230 0.07681 0.08713 0.10734 0.12060 Alpha virt. eigenvalues -- 0.13375 0.14447 0.15046 0.15448 0.16375 Alpha virt. eigenvalues -- 0.17092 0.18787 0.19319 0.21562 0.22865 Alpha virt. eigenvalues -- 0.29680 0.29997 0.31022 0.32291 0.33651 Alpha virt. eigenvalues -- 0.44441 0.47069 0.47762 0.50066 0.51053 Alpha virt. eigenvalues -- 0.52562 0.53672 0.55133 0.55806 0.57182 Alpha virt. eigenvalues -- 0.58039 0.58780 0.59228 0.60188 0.60896 Alpha virt. eigenvalues -- 0.62418 0.62950 0.64059 0.64362 0.66066 Alpha virt. eigenvalues -- 0.68052 0.71467 0.73086 0.75976 0.77045 Alpha virt. eigenvalues -- 0.77840 0.79033 0.81061 0.82196 0.82856 Alpha virt. eigenvalues -- 0.83026 0.83676 0.84507 0.86093 0.86697 Alpha virt. eigenvalues -- 0.88221 0.90753 0.91033 0.92351 0.93924 Alpha virt. eigenvalues -- 0.95516 0.97585 0.99125 1.00091 1.06246 Alpha virt. eigenvalues -- 1.11021 1.13494 1.15776 1.18991 1.23317 Alpha virt. eigenvalues -- 1.25160 1.31293 1.37022 1.39456 1.40067 Alpha virt. eigenvalues -- 1.41807 1.44767 1.46849 1.47889 1.48134 Alpha virt. eigenvalues -- 1.48554 1.50206 1.53634 1.55694 1.58222 Alpha virt. eigenvalues -- 1.65300 1.71052 1.72763 1.77020 1.78860 Alpha virt. eigenvalues -- 1.81839 1.85608 1.88048 1.88612 1.90620 Alpha virt. eigenvalues -- 1.91328 1.93771 1.96224 1.96938 1.97391 Alpha virt. eigenvalues -- 2.00005 2.02843 2.05720 2.09154 2.13000 Alpha virt. eigenvalues -- 2.13544 2.16247 2.17672 2.20732 2.27237 Alpha virt. eigenvalues -- 2.28690 2.29745 2.29819 2.33671 2.37614 Alpha virt. eigenvalues -- 2.42037 2.45022 2.56411 2.57650 2.61065 Alpha virt. eigenvalues -- 2.64708 2.70682 2.72530 2.73584 2.74580 Alpha virt. eigenvalues -- 2.75126 2.77960 2.82442 2.89405 3.03859 Alpha virt. eigenvalues -- 3.18257 3.39610 3.70823 4.02072 4.08250 Alpha virt. eigenvalues -- 4.10904 4.10995 4.16444 4.32538 4.33294 Alpha virt. eigenvalues -- 4.41107 4.66630 4.69520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208429 0.346890 -0.058255 0.006126 0.000386 0.006528 2 C 0.346890 4.670503 0.543260 -0.022402 -0.033987 -0.023065 3 C -0.058255 0.543260 4.962011 0.528940 -0.037942 -0.045413 4 C 0.006126 -0.022402 0.528940 4.871470 0.544609 -0.027394 5 C 0.000386 -0.033987 -0.037942 0.544609 4.865643 0.546407 6 C 0.006528 -0.023065 -0.045413 -0.027394 0.546407 4.877997 7 C -0.054790 0.546939 -0.039947 -0.045304 -0.037801 0.523293 8 H -0.008971 -0.044339 0.005452 0.000291 0.004541 -0.040075 9 H -0.000179 0.003667 0.000770 0.004360 -0.040907 0.361301 10 H 0.000006 0.000629 0.004637 -0.041405 0.363263 -0.041401 11 H -0.000181 0.003660 -0.038214 0.361508 -0.040822 0.004359 12 H -0.008451 -0.045623 0.359927 -0.039566 0.004550 0.000288 13 C 0.328103 -0.037364 -0.004258 0.000039 0.000007 -0.000022 14 N -0.043913 0.002362 0.000069 0.000001 -0.000000 0.000001 15 H 0.002822 -0.000042 -0.000001 -0.000000 0.000000 -0.000000 16 H -0.000182 0.000016 0.000009 0.000000 -0.000000 -0.000000 17 H -0.001196 -0.000022 0.000002 -0.000000 -0.000000 0.000000 18 C -0.047153 -0.002507 -0.000695 -0.000009 0.000002 -0.000137 19 N -0.001972 -0.001561 -0.000045 0.000003 0.000004 -0.000056 20 H -0.031622 -0.000739 0.004028 -0.000121 -0.000002 -0.000007 21 H 0.362714 -0.022123 -0.003527 0.000080 0.000015 -0.000154 22 H 0.364830 -0.025303 0.003509 -0.000142 0.000007 0.000143 7 8 9 10 11 12 1 C -0.054790 -0.008971 -0.000179 0.000006 -0.000181 -0.008451 2 C 0.546939 -0.044339 0.003667 0.000629 0.003660 -0.045623 3 C -0.039947 0.005452 0.000770 0.004637 -0.038214 0.359927 4 C -0.045304 0.000291 0.004360 -0.041405 0.361508 -0.039566 5 C -0.037801 0.004541 -0.040907 0.363263 -0.040822 0.004550 6 C 0.523293 -0.040075 0.361301 -0.041401 0.004359 0.000288 7 C 4.957482 0.359963 -0.037811 0.004613 0.000768 0.005455 8 H 0.359963 0.564836 -0.005059 -0.000160 0.000015 -0.000153 9 H -0.037811 -0.005059 0.563147 -0.005138 -0.000168 0.000016 10 H 0.004613 -0.000160 -0.005138 0.565229 -0.005101 -0.000162 11 H 0.000768 0.000015 -0.000168 -0.005101 0.563244 -0.005091 12 H 0.005455 -0.000153 0.000016 -0.000162 -0.005091 0.566673 13 C -0.005236 0.000220 -0.000002 0.000000 -0.000002 0.000103 14 N -0.000001 -0.000020 -0.000000 0.000000 -0.000000 -0.000061 15 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000002 16 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000007 17 H 0.000002 0.000002 -0.000000 -0.000000 0.000000 -0.000000 18 C 0.006172 0.001134 0.000001 -0.000000 -0.000000 0.000184 19 N -0.000679 0.000293 -0.000001 0.000000 -0.000000 0.000002 20 H 0.000187 0.000031 0.000000 -0.000000 0.000005 0.001047 21 H 0.002853 0.000076 0.000003 -0.000000 -0.000007 0.003930 22 H -0.003240 0.004866 -0.000008 -0.000000 0.000002 0.000031 13 14 15 16 17 18 1 C 0.328103 -0.043913 0.002822 -0.000182 -0.001196 -0.047153 2 C -0.037364 0.002362 -0.000042 0.000016 -0.000022 -0.002507 3 C -0.004258 0.000069 -0.000001 0.000009 0.000002 -0.000695 4 C 0.000039 0.000001 -0.000000 0.000000 -0.000000 -0.000009 5 C 0.000007 -0.000000 0.000000 -0.000000 -0.000000 0.000002 6 C -0.000022 0.000001 -0.000000 -0.000000 0.000000 -0.000137 7 C -0.005236 -0.000001 0.000000 0.000001 0.000002 0.006172 8 H 0.000220 -0.000020 0.000001 -0.000000 0.000002 0.001134 9 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000001 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000103 -0.000061 0.000002 0.000007 -0.000000 0.000184 13 C 5.174471 0.200036 -0.013745 -0.018821 -0.013463 0.256064 14 N 0.200036 6.754936 0.296654 0.297856 0.294799 -0.053407 15 H -0.013745 0.296654 0.274434 -0.010081 -0.011292 0.000163 16 H -0.018821 0.297856 -0.010081 0.275189 -0.010596 0.003824 17 H -0.013463 0.294799 -0.011292 -0.010596 0.281077 -0.002618 18 C 0.256064 -0.053407 0.000163 0.003824 -0.002618 4.605015 19 N -0.084605 -0.001785 0.000522 -0.000032 0.000315 0.854993 20 H 0.383100 -0.033124 -0.001840 -0.002011 0.002952 -0.040139 21 H -0.038118 -0.001697 -0.000021 0.003615 -0.000261 0.005455 22 H -0.031169 -0.001804 -0.000074 -0.000221 0.002949 -0.009414 19 20 21 22 1 C -0.001972 -0.031622 0.362714 0.364830 2 C -0.001561 -0.000739 -0.022123 -0.025303 3 C -0.000045 0.004028 -0.003527 0.003509 4 C 0.000003 -0.000121 0.000080 -0.000142 5 C 0.000004 -0.000002 0.000015 0.000007 6 C -0.000056 -0.000007 -0.000154 0.000143 7 C -0.000679 0.000187 0.002853 -0.003240 8 H 0.000293 0.000031 0.000076 0.004866 9 H -0.000001 0.000000 0.000003 -0.000008 10 H 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000005 -0.000007 0.000002 12 H 0.000002 0.001047 0.003930 0.000031 13 C -0.084605 0.383100 -0.038118 -0.031169 14 N -0.001785 -0.033124 -0.001697 -0.001804 15 H 0.000522 -0.001840 -0.000021 -0.000074 16 H -0.000032 -0.002011 0.003615 -0.000221 17 H 0.000315 0.002952 -0.000261 0.002949 18 C 0.854993 -0.040139 0.005455 -0.009414 19 N 6.707600 -0.001002 -0.000010 -0.000263 20 H -0.001002 0.430619 -0.003090 0.003919 21 H -0.000010 -0.003090 0.503521 -0.026001 22 H -0.000263 0.003919 -0.026001 0.507585 Mulliken charges: 1 1 C -0.369969 2 C 0.141152 3 C -0.184319 4 C -0.141086 5 C -0.137973 6 C -0.142595 7 C -0.182919 8 H 0.157056 9 H 0.156010 10 H 0.154989 11 H 0.156023 12 H 0.156891 13 C -0.095337 14 N -0.710901 15 H 0.462499 16 H 0.461426 17 H 0.457348 18 C 0.423073 19 N -0.471720 20 H 0.287806 21 H 0.212748 22 H 0.209797 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052577 2 C 0.141152 3 C -0.027427 4 C 0.014938 5 C 0.017016 6 C 0.013415 7 C -0.025863 13 C 0.192469 14 N 0.670372 18 C 0.423073 19 N -0.471720 Electronic spatial extent (au): = 1965.7858 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.4118 Y= -7.7865 Z= 1.1335 Tot= 15.5496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9516 YY= -59.8482 ZZ= -59.5559 XY= 21.6879 XZ= -4.9049 YZ= 5.2759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.1670 YY= -17.7297 ZZ= -17.4373 XY= 21.6879 XZ= -4.9049 YZ= 5.2759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -182.0757 YYY= -43.0269 ZZZ= 2.7375 XYY= -7.2163 XXY= -57.3950 XXZ= -2.8235 XZZ= -20.1159 YZZ= -6.2286 YYZ= 7.7918 XYZ= 1.7472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.3593 YYYY= -548.5534 ZZZZ= -215.6533 XXXY= 227.9321 XXXZ= -52.5493 YYYX= 107.8394 YYYZ= 26.4234 ZZZX= -9.7093 ZZZY= 6.4905 XXYY= -339.6057 XXZZ= -306.5840 YYZZ= -123.6566 XXYZ= 24.9152 YYXZ= -18.6050 ZZXY= 14.1330 N-N= 5.573171867317D+02 E-N=-2.165130252269D+03 KE= 4.543026552426D+02 B after Tr= 0.073332 0.082931 0.003992 Rot= 0.999077 -0.004645 0.003898 0.042529 Ang= -4.92 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,B8,5,A7,4,D6,0 H,5,B9,6,A8,7,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,14,B16,13,A15,1,D14,0 C,13,B17,1,A16,2,D15,0 N,18,B18,13,A17,1,D16,0 H,13,B19,1,A18,2,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.51608199 B2=1.40213494 B3=1.39518303 B4=1.39736363 B5=1.39635616 B6=1.40073722 B7=1.08695053 B8=1.08626355 B9=1.0863468 B10=1.08629057 B11=1.08767882 B12=1.54765972 B13=1.51985515 B14=1.02767364 B15=1.02751038 B16=1.02755669 B17=1.46952991 B18=1.15908144 B19=1.09287081 B20=1.09554037 B21=1.09478458 A1=120.09677279 A2=120.47222387 A3=120.0644293 A4=119.80439009 A5=119.1282727 A6=119.78724679 A7=120.17431568 A8=120.11725249 A9=120.19553019 A10=119.71901994 A11=111.31966302 A12=110.63693402 A13=112.00139086 A14=110.23486967 A15=112.32329106 A16=112.88811127 A17=179.31524156 A18=110.23474911 A19=110.14836986 A20=111.04688751 D1=179.02798346 D2=0.028083 D3=0.13737721 D4=-0.18464802 D5=-179.46576026 D6=179.65295858 D7=-179.85542853 D8=-179.54009763 D9=-179.4653722 D10=-82.24184131 D11=172.58427893 D12=-177.76141646 D13=-58.62776973 D14=60.97177566 D15=-65.5338461 D16=7.21051016 D17=56.18360871 D18=36.53169548 D19=155.91762107 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C9H11N2(1+)\BESSELMAN\01-Jan -2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\C9H11N2(+1) alpha-aminonitrile protonated at amino in water\ \1,1\C,0.0474246592,-0.1187866004,-0.0168974606\C,0.0212757796,-0.1183 952214,1.4989589563\C,1.1799989836,-0.4349257953,2.222250958\C,1.17017 11132,-0.4172838115,3.6172878247\C,0.0004809458,-0.0832382655,4.304938 6125\C,-1.1584948085,0.2298397228,3.5917991412\C,-1.1482157761,0.21220 93598,2.1954177626\H,-2.0549394506,0.4508969553,1.6455615464\H,-2.0726 144665,0.4848797117,4.1202954523\H,-0.0080841978,-0.0718263442,5.39119 17077\H,2.0733663945,-0.6691833046,4.1657512615\H,2.0911581783,-0.7042 24378,1.6928055872\C,0.617888435,1.2092622976,-0.5701675624\N,0.807640 5527,1.1247629289,-2.075761685\H,1.2205438625,1.983570272,-2.460565418 6\H,1.4430995019,0.3523658229,-2.3110746992\H,-0.0762197983,0.95512497 02,-2.5716312108\C,-0.2361990135,2.3669875186,-0.2706260757\N,-0.91781 51716,3.2720906362,-0.0263771407\H,1.6134724717,1.3934882938,-0.158779 8902\H,0.6917594445,-0.925642409,-0.3829918416\H,-0.9549567697,-0.2778 158729,-0.4273781982\\Version=ES64L-G16RevC.01\State=1-A\HF=-458.90993 44\RMSD=2.253e-09\RMSF=1.636e-05\Dipole=2.1379134,-0.512753,-5.7089856 \Quadrupole=-8.2477792,-20.9114145,29.1591937,3.315602,-10.1471011,-3. 1068544\PG=C01 [X(C9H11N2)]\\@ The archive entry for this job was punched. A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 1 hours 9 minutes 30.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 56.3 seconds. File lengths (MBytes): RWF= 128 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 06:51:30 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-13362/556635/Gau-28527.chk" ----------------------------------------------------------- C9H11N2(+1) alpha-aminonitrile protonated at amino in water ----------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0474246592,-0.1187866004,-0.0168974606 C,0,0.0212757796,-0.1183952214,1.4989589563 C,0,1.1799989836,-0.4349257953,2.222250958 C,0,1.1701711132,-0.4172838115,3.6172878247 C,0,0.0004809458,-0.0832382655,4.3049386125 C,0,-1.1584948085,0.2298397228,3.5917991412 C,0,-1.1482157761,0.2122093598,2.1954177626 H,0,-2.0549394506,0.4508969553,1.6455615464 H,0,-2.0726144665,0.4848797117,4.1202954523 H,0,-0.0080841978,-0.0718263442,5.3911917077 H,0,2.0733663945,-0.6691833046,4.1657512615 H,0,2.0911581783,-0.704224378,1.6928055872 C,0,0.617888435,1.2092622976,-0.5701675624 N,0,0.8076405527,1.1247629289,-2.075761685 H,0,1.2205438625,1.983570272,-2.4605654186 H,0,1.4430995019,0.3523658229,-2.3110746992 H,0,-0.0762197983,0.9551249702,-2.5716312108 C,0,-0.2361990135,2.3669875186,-0.2706260757 N,0,-0.9178151716,3.2720906362,-0.0263771407 H,0,1.6134724717,1.3934882938,-0.1587798902 H,0,0.6917594445,-0.925642409,-0.3829918416 H,0,-0.9549567697,-0.2778158729,-0.4273781982 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5477 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0955 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4021 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4007 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3952 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0877 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3974 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3964 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3965 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0863 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.087 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5199 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.4695 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.0929 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0277 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0275 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0276 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.1591 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.3197 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.1484 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.0469 calculate D2E/DX2 analytically ! ! A4 A(13,1,21) 107.2016 calculate D2E/DX2 analytically ! ! A5 A(13,1,22) 109.1534 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.8319 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.0968 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7702 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 119.1283 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.4722 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.8068 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.719 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.0644 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7393 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1955 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8044 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.0777 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1173 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1139 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1743 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7115 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.4164 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.7872 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.7954 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 110.6369 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 112.8881 calculate D2E/DX2 analytically ! ! A27 A(1,13,20) 110.2347 calculate D2E/DX2 analytically ! ! A28 A(14,13,18) 108.5592 calculate D2E/DX2 analytically ! ! A29 A(14,13,20) 105.577 calculate D2E/DX2 analytically ! ! A30 A(18,13,20) 108.6585 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 112.0014 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 110.2349 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 112.3233 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.0953 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.6297 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.2982 calculate D2E/DX2 analytically ! ! A37 L(13,18,19,4,-1) 179.533 calculate D2E/DX2 analytically ! ! A38 L(13,18,19,4,-2) 180.5581 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -82.2418 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 96.9577 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 36.5317 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) -144.2688 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 155.9176 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -24.8829 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 172.5843 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) -65.5338 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,20) 56.1836 calculate D2E/DX2 analytically ! ! D10 D(21,1,13,14) 52.0607 calculate D2E/DX2 analytically ! ! D11 D(21,1,13,18) 173.9426 calculate D2E/DX2 analytically ! ! D12 D(21,1,13,20) -64.34 calculate D2E/DX2 analytically ! ! D13 D(22,1,13,14) -64.4827 calculate D2E/DX2 analytically ! ! D14 D(22,1,13,18) 57.3992 calculate D2E/DX2 analytically ! ! D15 D(22,1,13,20) 179.1167 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.028 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) -1.479 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -0.1846 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) 179.3084 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -179.0296 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 1.3271 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 0.1776 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.4658 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) 0.0281 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) 179.707 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) -179.4654 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) 0.2136 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.1374 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 179.8486 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -179.5401 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) 0.1711 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.1444 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) 179.653 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) -179.8554 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) -0.0581 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,2) -0.0141 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 179.6292 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,2) -179.8124 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,8) -0.1691 calculate D2E/DX2 analytically ! ! D40 D(1,13,14,15) -177.7614 calculate D2E/DX2 analytically ! ! D41 D(1,13,14,16) -58.6278 calculate D2E/DX2 analytically ! ! D42 D(1,13,14,17) 60.9718 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,15) 57.8471 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,16) 176.9807 calculate D2E/DX2 analytically ! ! D45 D(18,13,14,17) -63.4198 calculate D2E/DX2 analytically ! ! D46 D(20,13,14,15) -58.5086 calculate D2E/DX2 analytically ! ! D47 D(20,13,14,16) 60.625 calculate D2E/DX2 analytically ! ! D48 D(20,13,14,17) -179.7754 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 0.047425 -0.118787 -0.016897 2 6 0 0.021276 -0.118395 1.498959 3 6 0 1.179999 -0.434926 2.222251 4 6 0 1.170171 -0.417284 3.617288 5 6 0 0.000481 -0.083238 4.304939 6 6 0 -1.158495 0.229840 3.591799 7 6 0 -1.148216 0.212209 2.195418 8 1 0 -2.054939 0.450897 1.645562 9 1 0 -2.072614 0.484880 4.120295 10 1 0 -0.008084 -0.071826 5.391192 11 1 0 2.073366 -0.669183 4.165751 12 1 0 2.091158 -0.704224 1.692806 13 6 0 0.617888 1.209262 -0.570168 14 7 0 0.807641 1.124763 -2.075762 15 1 0 1.220544 1.983570 -2.460565 16 1 0 1.443100 0.352366 -2.311075 17 1 0 -0.076220 0.955125 -2.571631 18 6 0 -0.236199 2.366988 -0.270626 19 7 0 -0.917815 3.272091 -0.026377 20 1 0 1.613472 1.393488 -0.158780 21 1 0 0.691759 -0.925642 -0.382992 22 1 0 -0.954957 -0.277816 -0.427378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516082 0.000000 3 C 2.529121 1.402135 0.000000 4 C 3.815359 2.428294 1.395183 0.000000 5 C 4.322237 2.806277 2.419201 1.397364 0.000000 6 C 3.820795 2.427572 2.790364 2.417044 1.396356 7 C 2.536425 1.400737 2.416627 2.791576 2.420097 8 H 2.740118 2.157836 3.403245 3.878502 3.403284 9 H 4.687787 3.408771 3.876611 3.403318 2.157447 10 H 5.408578 3.892622 3.403758 2.157397 1.086347 11 H 4.679949 3.409725 2.151784 1.086291 2.158601 12 H 2.728125 2.159904 1.087679 2.152715 3.402910 13 C 1.547660 2.529803 3.288909 4.526086 5.081182 14 N 2.522551 3.865545 4.587395 5.909327 6.544013 15 H 3.430397 4.640510 5.270630 6.535055 7.178600 16 H 2.726379 4.093844 4.608697 5.984341 6.785465 17 H 2.774029 4.210897 5.147002 6.460628 6.954947 18 C 2.514735 3.061838 4.008837 4.984568 5.195711 19 N 3.525596 3.834571 4.816547 5.589943 5.555339 20 H 2.181653 2.751178 3.033200 4.211187 4.970638 21 H 1.095540 2.154747 2.695639 4.060732 4.812920 22 H 1.094785 2.165461 3.406355 4.571099 4.831723 6 7 8 9 10 6 C 0.000000 7 C 1.396531 0.000000 8 H 2.154140 1.086951 0.000000 9 H 1.086264 2.152677 2.475030 0.000000 10 H 2.156910 3.404930 4.300302 2.487445 0.000000 11 H 3.403320 3.877842 4.964760 4.303845 2.488167 12 H 3.878002 3.403823 4.304261 4.964240 4.299396 13 C 4.629986 3.429534 3.553672 5.455637 6.129505 14 N 6.065296 4.785510 4.743069 6.862685 7.606091 15 H 6.735467 5.516060 5.471577 7.509906 8.208792 16 H 6.451916 5.200292 5.282135 7.330779 7.849254 17 H 6.299622 4.942252 4.685541 6.999186 8.029061 18 C 4.509585 3.399443 3.263586 5.118100 6.168957 19 N 4.733330 3.788447 3.470960 5.128060 6.431131 20 H 4.806737 3.816358 4.195399 5.720428 5.964795 21 H 4.534043 3.365771 3.681609 5.469089 5.878774 22 H 4.056221 2.675170 2.457247 4.744702 5.898708 11 12 13 14 15 11 H 0.000000 12 H 2.473258 0.000000 13 C 5.298670 3.309532 0.000000 14 N 6.616403 4.381177 1.519855 0.000000 15 H 7.188357 5.023216 2.129871 1.027674 0.000000 16 H 6.587114 4.191351 2.108555 1.027510 1.653090 17 H 7.256130 5.063239 2.133595 1.027557 1.658804 18 C 5.850972 4.324812 1.469530 2.427187 2.657996 19 N 6.484963 5.274523 2.628565 3.433393 3.486852 20 H 4.813282 2.838477 1.092871 2.096759 2.408486 21 H 4.760848 2.513221 2.144367 2.661402 3.613785 22 H 5.515501 3.735749 2.169247 2.791262 3.739053 16 17 18 19 20 16 H 0.000000 17 H 1.655155 0.000000 18 C 3.322977 2.704362 0.000000 19 N 4.395288 3.543294 1.159081 0.000000 20 H 2.396943 2.978099 2.093202 3.155011 0.000000 21 H 2.432143 2.986172 3.422739 4.509863 2.505632 22 H 3.113859 2.624908 2.745208 3.572677 3.076074 21 22 21 H 0.000000 22 H 1.770120 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 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 -0.861613 -0.732112 0.861518 2 6 0 0.561202 -0.398301 0.458192 3 6 0 1.295120 -1.291627 -0.335101 4 6 0 2.597935 -0.983214 -0.727644 5 6 0 3.181847 0.222564 -0.330438 6 6 0 2.458649 1.115892 0.462506 7 6 0 1.154548 0.806883 0.855102 8 1 0 0.598471 1.503311 1.477377 9 1 0 2.908695 2.052377 0.779403 10 1 0 4.197132 0.461827 -0.633914 11 1 0 3.157410 -1.686149 -1.338297 12 1 0 0.849222 -2.235628 -0.640197 13 6 0 -1.863352 -0.377368 -0.263616 14 7 0 -3.255150 -0.882503 0.079451 15 1 0 -3.930310 -0.690373 -0.671121 16 1 0 -3.239532 -1.900457 0.218389 17 1 0 -3.621263 -0.461910 0.942547 18 6 0 -1.941149 1.066586 -0.525270 19 7 0 -1.991887 2.207550 -0.722999 20 1 0 -1.586630 -0.886223 -1.190362 21 1 0 -0.957219 -1.806441 1.053570 22 1 0 -1.145835 -0.201479 1.775958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1413878 0.6718087 0.5761656 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.3171867317 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 22. 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 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.73D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556635/Gau-28527.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= 9250608. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1736 742. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 4.50D-13 for 1183 812. Error on total polarization charges = 0.00621 SCF Done: E(RB3LYP) = -458.909934450 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 187 NBasis= 187 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 187 NOA= 39 NOB= 39 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=166655123. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.37D-15 1.45D-09 XBig12= 1.12D+02 5.35D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.37D-15 1.45D-09 XBig12= 2.99D+01 1.23D+00. 66 vectors produced by pass 2 Test12= 8.37D-15 1.45D-09 XBig12= 6.17D-01 7.77D-02. 66 vectors produced by pass 3 Test12= 8.37D-15 1.45D-09 XBig12= 1.37D-03 3.77D-03. 66 vectors produced by pass 4 Test12= 8.37D-15 1.45D-09 XBig12= 1.45D-06 1.35D-04. 40 vectors produced by pass 5 Test12= 8.37D-15 1.45D-09 XBig12= 1.27D-09 4.04D-06. 3 vectors produced by pass 6 Test12= 8.37D-15 1.45D-09 XBig12= 8.66D-13 9.38D-08. 2 vectors produced by pass 7 Test12= 8.37D-15 1.45D-09 XBig12= 6.29D-16 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 69 vectors. Isotropic polarizability for W= 0.000000 122.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.49982 -14.37814 -10.32852 -10.27014 -10.23639 Alpha occ. eigenvalues -- -10.21549 -10.20128 -10.20116 -10.19900 -10.19866 Alpha occ. eigenvalues -- -10.19817 -1.04635 -0.94300 -0.87324 -0.83492 Alpha occ. eigenvalues -- -0.76652 -0.75384 -0.70081 -0.63576 -0.62209 Alpha occ. eigenvalues -- -0.61450 -0.58901 -0.57372 -0.52657 -0.51876 Alpha occ. eigenvalues -- -0.47247 -0.46600 -0.46015 -0.42867 -0.42210 Alpha occ. eigenvalues -- -0.41045 -0.39825 -0.37503 -0.37331 -0.36322 Alpha occ. eigenvalues -- -0.35392 -0.34980 -0.26067 -0.25931 Alpha virt. eigenvalues -- -0.03467 -0.01800 -0.01207 -0.00303 0.03363 Alpha virt. eigenvalues -- 0.07230 0.07681 0.08713 0.10734 0.12060 Alpha virt. eigenvalues -- 0.13375 0.14447 0.15046 0.15448 0.16375 Alpha virt. eigenvalues -- 0.17092 0.18787 0.19319 0.21562 0.22865 Alpha virt. eigenvalues -- 0.29680 0.29997 0.31022 0.32291 0.33651 Alpha virt. eigenvalues -- 0.44441 0.47069 0.47762 0.50066 0.51053 Alpha virt. eigenvalues -- 0.52562 0.53672 0.55133 0.55806 0.57182 Alpha virt. eigenvalues -- 0.58039 0.58780 0.59228 0.60188 0.60896 Alpha virt. eigenvalues -- 0.62418 0.62950 0.64059 0.64362 0.66066 Alpha virt. eigenvalues -- 0.68052 0.71467 0.73086 0.75976 0.77045 Alpha virt. eigenvalues -- 0.77840 0.79033 0.81061 0.82196 0.82856 Alpha virt. eigenvalues -- 0.83026 0.83676 0.84507 0.86093 0.86697 Alpha virt. eigenvalues -- 0.88221 0.90753 0.91033 0.92351 0.93924 Alpha virt. eigenvalues -- 0.95516 0.97585 0.99125 1.00091 1.06246 Alpha virt. eigenvalues -- 1.11021 1.13494 1.15776 1.18991 1.23317 Alpha virt. eigenvalues -- 1.25160 1.31293 1.37022 1.39456 1.40067 Alpha virt. eigenvalues -- 1.41807 1.44767 1.46849 1.47889 1.48134 Alpha virt. eigenvalues -- 1.48554 1.50206 1.53634 1.55694 1.58222 Alpha virt. eigenvalues -- 1.65300 1.71052 1.72763 1.77020 1.78860 Alpha virt. eigenvalues -- 1.81839 1.85608 1.88048 1.88612 1.90620 Alpha virt. eigenvalues -- 1.91328 1.93771 1.96224 1.96938 1.97391 Alpha virt. eigenvalues -- 2.00005 2.02843 2.05720 2.09154 2.13000 Alpha virt. eigenvalues -- 2.13544 2.16247 2.17672 2.20732 2.27237 Alpha virt. eigenvalues -- 2.28690 2.29745 2.29819 2.33671 2.37614 Alpha virt. eigenvalues -- 2.42037 2.45022 2.56411 2.57650 2.61065 Alpha virt. eigenvalues -- 2.64708 2.70682 2.72530 2.73584 2.74580 Alpha virt. eigenvalues -- 2.75126 2.77960 2.82442 2.89405 3.03859 Alpha virt. eigenvalues -- 3.18257 3.39610 3.70823 4.02072 4.08250 Alpha virt. eigenvalues -- 4.10904 4.10995 4.16444 4.32538 4.33294 Alpha virt. eigenvalues -- 4.41107 4.66630 4.69520 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208429 0.346890 -0.058255 0.006126 0.000386 0.006528 2 C 0.346890 4.670503 0.543260 -0.022402 -0.033987 -0.023065 3 C -0.058255 0.543260 4.962011 0.528940 -0.037942 -0.045413 4 C 0.006126 -0.022402 0.528940 4.871470 0.544609 -0.027394 5 C 0.000386 -0.033987 -0.037942 0.544609 4.865643 0.546407 6 C 0.006528 -0.023065 -0.045413 -0.027394 0.546407 4.877997 7 C -0.054790 0.546939 -0.039947 -0.045304 -0.037801 0.523293 8 H -0.008971 -0.044339 0.005452 0.000291 0.004541 -0.040075 9 H -0.000179 0.003667 0.000770 0.004360 -0.040907 0.361301 10 H 0.000006 0.000629 0.004637 -0.041405 0.363263 -0.041401 11 H -0.000181 0.003660 -0.038214 0.361508 -0.040822 0.004359 12 H -0.008451 -0.045623 0.359927 -0.039566 0.004550 0.000288 13 C 0.328103 -0.037364 -0.004258 0.000039 0.000007 -0.000022 14 N -0.043913 0.002362 0.000069 0.000001 -0.000000 0.000001 15 H 0.002822 -0.000042 -0.000001 -0.000000 0.000000 -0.000000 16 H -0.000182 0.000016 0.000009 0.000000 -0.000000 -0.000000 17 H -0.001196 -0.000022 0.000002 -0.000000 -0.000000 0.000000 18 C -0.047153 -0.002507 -0.000695 -0.000009 0.000002 -0.000137 19 N -0.001972 -0.001561 -0.000045 0.000003 0.000004 -0.000056 20 H -0.031622 -0.000739 0.004028 -0.000121 -0.000002 -0.000007 21 H 0.362714 -0.022123 -0.003527 0.000080 0.000015 -0.000154 22 H 0.364830 -0.025303 0.003509 -0.000142 0.000007 0.000143 7 8 9 10 11 12 1 C -0.054790 -0.008971 -0.000179 0.000006 -0.000181 -0.008451 2 C 0.546939 -0.044339 0.003667 0.000629 0.003660 -0.045623 3 C -0.039947 0.005452 0.000770 0.004637 -0.038214 0.359927 4 C -0.045304 0.000291 0.004360 -0.041405 0.361508 -0.039566 5 C -0.037801 0.004541 -0.040907 0.363263 -0.040822 0.004550 6 C 0.523293 -0.040075 0.361301 -0.041401 0.004359 0.000288 7 C 4.957481 0.359963 -0.037811 0.004613 0.000768 0.005455 8 H 0.359963 0.564836 -0.005059 -0.000160 0.000015 -0.000153 9 H -0.037811 -0.005059 0.563147 -0.005138 -0.000168 0.000016 10 H 0.004613 -0.000160 -0.005138 0.565229 -0.005101 -0.000162 11 H 0.000768 0.000015 -0.000168 -0.005101 0.563245 -0.005091 12 H 0.005455 -0.000153 0.000016 -0.000162 -0.005091 0.566673 13 C -0.005236 0.000220 -0.000002 0.000000 -0.000002 0.000103 14 N -0.000001 -0.000020 -0.000000 0.000000 -0.000000 -0.000061 15 H 0.000000 0.000001 0.000000 -0.000000 0.000000 0.000002 16 H 0.000001 -0.000000 0.000000 -0.000000 -0.000000 0.000007 17 H 0.000002 0.000002 -0.000000 -0.000000 0.000000 -0.000000 18 C 0.006172 0.001134 0.000001 -0.000000 -0.000000 0.000184 19 N -0.000679 0.000293 -0.000001 0.000000 -0.000000 0.000002 20 H 0.000187 0.000031 0.000000 -0.000000 0.000005 0.001047 21 H 0.002853 0.000076 0.000003 -0.000000 -0.000007 0.003930 22 H -0.003240 0.004866 -0.000008 -0.000000 0.000002 0.000031 13 14 15 16 17 18 1 C 0.328103 -0.043913 0.002822 -0.000182 -0.001196 -0.047153 2 C -0.037364 0.002362 -0.000042 0.000016 -0.000022 -0.002507 3 C -0.004258 0.000069 -0.000001 0.000009 0.000002 -0.000695 4 C 0.000039 0.000001 -0.000000 0.000000 -0.000000 -0.000009 5 C 0.000007 -0.000000 0.000000 -0.000000 -0.000000 0.000002 6 C -0.000022 0.000001 -0.000000 -0.000000 0.000000 -0.000137 7 C -0.005236 -0.000001 0.000000 0.000001 0.000002 0.006172 8 H 0.000220 -0.000020 0.000001 -0.000000 0.000002 0.001134 9 H -0.000002 -0.000000 0.000000 0.000000 -0.000000 0.000001 10 H 0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000002 -0.000000 0.000000 -0.000000 0.000000 -0.000000 12 H 0.000103 -0.000061 0.000002 0.000007 -0.000000 0.000184 13 C 5.174471 0.200036 -0.013745 -0.018821 -0.013463 0.256064 14 N 0.200036 6.754937 0.296654 0.297856 0.294799 -0.053407 15 H -0.013745 0.296654 0.274434 -0.010081 -0.011292 0.000163 16 H -0.018821 0.297856 -0.010081 0.275189 -0.010596 0.003824 17 H -0.013463 0.294799 -0.011292 -0.010596 0.281077 -0.002618 18 C 0.256064 -0.053407 0.000163 0.003824 -0.002618 4.605015 19 N -0.084605 -0.001785 0.000522 -0.000032 0.000315 0.854993 20 H 0.383100 -0.033124 -0.001840 -0.002011 0.002952 -0.040139 21 H -0.038118 -0.001697 -0.000021 0.003615 -0.000261 0.005455 22 H -0.031169 -0.001804 -0.000074 -0.000221 0.002949 -0.009414 19 20 21 22 1 C -0.001972 -0.031622 0.362714 0.364830 2 C -0.001561 -0.000739 -0.022123 -0.025303 3 C -0.000045 0.004028 -0.003527 0.003509 4 C 0.000003 -0.000121 0.000080 -0.000142 5 C 0.000004 -0.000002 0.000015 0.000007 6 C -0.000056 -0.000007 -0.000154 0.000143 7 C -0.000679 0.000187 0.002853 -0.003240 8 H 0.000293 0.000031 0.000076 0.004866 9 H -0.000001 0.000000 0.000003 -0.000008 10 H 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000005 -0.000007 0.000002 12 H 0.000002 0.001047 0.003930 0.000031 13 C -0.084605 0.383100 -0.038118 -0.031169 14 N -0.001785 -0.033124 -0.001697 -0.001804 15 H 0.000522 -0.001840 -0.000021 -0.000074 16 H -0.000032 -0.002011 0.003615 -0.000221 17 H 0.000315 0.002952 -0.000261 0.002949 18 C 0.854993 -0.040139 0.005455 -0.009414 19 N 6.707600 -0.001002 -0.000010 -0.000263 20 H -0.001002 0.430619 -0.003090 0.003919 21 H -0.000010 -0.003090 0.503521 -0.026001 22 H -0.000263 0.003919 -0.026001 0.507585 Mulliken charges: 1 1 C -0.369969 2 C 0.141152 3 C -0.184319 4 C -0.141085 5 C -0.137973 6 C -0.142595 7 C -0.182919 8 H 0.157056 9 H 0.156010 10 H 0.154989 11 H 0.156023 12 H 0.156891 13 C -0.095337 14 N -0.710901 15 H 0.462499 16 H 0.461426 17 H 0.457348 18 C 0.423073 19 N -0.471720 20 H 0.287806 21 H 0.212748 22 H 0.209797 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052577 2 C 0.141152 3 C -0.027427 4 C 0.014938 5 C 0.017016 6 C 0.013415 7 C -0.025863 13 C 0.192469 14 N 0.670372 18 C 0.423073 19 N -0.471720 APT charges: 1 1 C 0.156709 2 C 0.023643 3 C -0.049673 4 C -0.020357 5 C -0.009731 6 C -0.018116 7 C -0.050054 8 H 0.033057 9 H 0.024785 10 H 0.025444 11 H 0.024299 12 H 0.031402 13 C 0.567149 14 N -0.449826 15 H 0.307209 16 H 0.328956 17 H 0.318415 18 C 0.021337 19 N -0.293116 20 H 0.052200 21 H -0.020045 22 H -0.003686 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.132978 2 C 0.023643 3 C -0.018271 4 C 0.003943 5 C 0.015713 6 C 0.006669 7 C -0.016997 13 C 0.619349 14 N 0.504754 18 C 0.021337 19 N -0.293116 Electronic spatial extent (au): = 1965.7858 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.4118 Y= -7.7865 Z= 1.1335 Tot= 15.5496 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9516 YY= -59.8482 ZZ= -59.5559 XY= 21.6879 XZ= -4.9049 YZ= 5.2759 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 35.1670 YY= -17.7297 ZZ= -17.4373 XY= 21.6879 XZ= -4.9049 YZ= 5.2759 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -182.0757 YYY= -43.0269 ZZZ= 2.7375 XYY= -7.2163 XXY= -57.3950 XXZ= -2.8235 XZZ= -20.1159 YZZ= -6.2286 YYZ= 7.7918 XYZ= 1.7472 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1025.3594 YYYY= -548.5533 ZZZZ= -215.6533 XXXY= 227.9321 XXXZ= -52.5493 YYYX= 107.8394 YYYZ= 26.4234 ZZZX= -9.7093 ZZZY= 6.4905 XXYY= -339.6057 XXZZ= -306.5840 YYZZ= -123.6566 XXYZ= 24.9152 YYXZ= -18.6050 ZZXY= 14.1330 N-N= 5.573171867317D+02 E-N=-2.165130251471D+03 KE= 4.543026553497D+02 Exact polarizability: 146.391 11.109 136.210 -19.062 18.991 83.628 Approx polarizability: 162.955 13.475 176.903 -24.512 24.254 102.824 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 --- -0.0008 -0.0007 -0.0005 11.4247 18.3955 27.7584 Low frequencies --- 52.5614 72.6222 121.2231 Diagonal vibrational polarizability: 56.7948252 24.6055328 98.1428217 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 -- 50.7306 71.8155 119.3719 Red. masses -- 4.6045 6.2084 3.6724 Frc consts -- 0.0070 0.0189 0.0308 IR Inten -- 6.5978 6.4338 18.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.08 -0.03 -0.16 0.01 0.02 -0.09 -0.13 2 6 0.01 -0.02 -0.05 -0.04 -0.10 0.03 0.00 -0.03 -0.16 3 6 0.10 -0.11 0.13 0.03 -0.06 0.07 0.09 0.01 -0.11 4 6 0.11 -0.13 0.18 -0.01 0.06 0.01 0.14 0.02 0.04 5 6 0.04 -0.05 0.02 -0.14 0.15 -0.08 0.09 0.01 0.15 6 6 -0.05 0.06 -0.17 -0.21 0.12 -0.10 -0.01 -0.00 0.07 7 6 -0.06 0.07 -0.21 -0.16 -0.01 -0.04 -0.05 -0.02 -0.08 8 1 -0.12 0.14 -0.35 -0.22 -0.04 -0.07 -0.11 -0.05 -0.11 9 1 -0.10 0.12 -0.29 -0.31 0.19 -0.17 -0.05 -0.01 0.15 10 1 0.06 -0.06 0.06 -0.18 0.25 -0.13 0.14 0.01 0.29 11 1 0.18 -0.21 0.33 0.05 0.09 0.04 0.21 0.04 0.09 12 1 0.14 -0.17 0.24 0.12 -0.12 0.12 0.13 0.01 -0.18 13 6 -0.00 0.05 -0.05 -0.00 -0.05 0.02 -0.11 -0.00 0.01 14 7 0.01 -0.02 -0.08 -0.05 0.09 0.01 -0.10 0.10 0.22 15 1 -0.00 0.04 -0.05 -0.04 0.16 0.01 -0.19 0.13 0.30 16 1 0.04 -0.04 -0.19 -0.15 0.09 0.00 -0.14 0.10 0.24 17 1 0.02 -0.12 -0.03 -0.01 0.12 0.02 0.05 0.14 0.26 18 6 -0.06 0.08 0.10 0.20 -0.04 0.03 -0.05 -0.01 -0.02 19 7 -0.12 0.10 0.24 0.42 -0.03 0.05 -0.01 -0.02 -0.09 20 1 0.01 0.15 -0.09 -0.05 -0.08 0.01 -0.28 -0.04 -0.02 21 1 0.00 -0.03 -0.14 -0.03 -0.18 -0.08 0.05 -0.10 -0.22 22 1 0.01 -0.08 -0.04 -0.04 -0.23 0.04 0.09 -0.18 -0.05 4 5 6 A A A Frequencies -- 169.4123 225.9388 272.9074 Red. masses -- 5.2196 1.5999 1.9010 Frc consts -- 0.0883 0.0481 0.0834 IR Inten -- 12.5871 7.6005 4.8635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 -0.02 -0.00 0.01 -0.00 0.01 -0.00 0.03 2 6 -0.07 0.18 -0.11 0.01 -0.01 0.00 -0.01 0.04 0.00 3 6 -0.11 0.13 -0.09 0.01 -0.00 0.00 -0.03 0.04 -0.01 4 6 -0.04 -0.02 0.02 0.01 0.01 -0.00 -0.02 0.01 -0.00 5 6 0.07 -0.10 0.11 0.00 0.01 -0.01 0.02 -0.02 0.02 6 6 0.07 0.00 0.01 0.00 0.00 0.00 0.02 0.01 -0.01 7 6 0.00 0.14 -0.11 0.01 -0.01 0.00 0.00 0.05 -0.02 8 1 0.02 0.21 -0.16 0.00 -0.01 0.01 0.01 0.07 -0.04 9 1 0.14 -0.04 0.04 -0.00 0.00 0.00 0.04 0.00 -0.01 10 1 0.13 -0.23 0.23 0.00 0.02 -0.01 0.03 -0.06 0.05 11 1 -0.07 -0.08 0.07 0.01 0.01 -0.01 -0.04 -0.01 -0.00 12 1 -0.17 0.16 -0.11 0.02 -0.01 0.00 -0.05 0.05 -0.01 13 6 -0.10 -0.09 -0.03 0.02 -0.05 -0.05 0.04 -0.08 -0.02 14 7 -0.05 -0.18 0.01 -0.03 0.10 -0.01 -0.03 0.10 -0.02 15 1 -0.05 -0.36 -0.04 0.11 -0.30 -0.23 -0.11 0.61 0.18 16 1 0.06 -0.16 0.16 -0.05 0.17 0.54 -0.27 0.04 -0.48 17 1 -0.12 -0.09 -0.06 -0.18 0.56 -0.30 0.22 -0.18 0.22 18 6 -0.06 -0.09 -0.01 0.06 -0.06 -0.07 0.11 -0.10 -0.06 19 7 0.29 -0.04 0.18 -0.07 -0.04 0.11 -0.07 -0.08 0.08 20 1 -0.07 -0.11 -0.01 -0.01 -0.15 -0.00 0.01 -0.17 0.02 21 1 0.07 0.15 0.14 -0.00 0.02 0.07 0.04 0.01 0.11 22 1 -0.05 0.24 -0.09 -0.02 0.08 -0.05 -0.02 0.06 -0.01 7 8 9 A A A Frequencies -- 287.8437 323.9010 366.1002 Red. masses -- 4.0914 3.8482 2.2887 Frc consts -- 0.1997 0.2379 0.1807 IR Inten -- 11.3962 14.1650 0.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 0.12 0.01 0.07 -0.10 -0.01 0.17 0.12 2 6 -0.04 0.01 -0.06 -0.02 -0.02 -0.01 0.01 -0.12 -0.06 3 6 -0.11 0.05 -0.16 -0.07 -0.04 -0.01 0.05 -0.08 -0.09 4 6 -0.06 -0.01 -0.02 -0.07 -0.03 0.01 0.07 0.03 -0.02 5 6 -0.01 -0.09 0.16 -0.11 -0.02 0.05 0.01 0.05 0.03 6 6 -0.09 0.01 -0.02 -0.10 -0.01 0.04 -0.06 -0.00 0.01 7 6 -0.13 0.06 -0.14 -0.09 -0.02 0.02 -0.04 -0.11 -0.05 8 1 -0.18 0.08 -0.21 -0.14 -0.05 0.01 -0.10 -0.16 -0.05 9 1 -0.08 0.00 -0.02 -0.09 -0.01 0.04 -0.14 0.02 0.05 10 1 0.07 -0.19 0.36 -0.11 -0.01 0.06 0.01 0.09 0.07 11 1 -0.04 -0.00 -0.01 -0.04 -0.00 0.01 0.14 0.08 -0.02 12 1 -0.14 0.08 -0.22 -0.09 -0.03 -0.01 0.12 -0.09 -0.14 13 6 0.14 0.03 0.14 0.11 0.02 -0.16 -0.00 0.01 0.06 14 7 0.12 0.02 -0.05 0.24 -0.04 0.17 -0.02 -0.01 -0.03 15 1 0.26 -0.14 -0.21 -0.01 -0.08 0.38 0.01 0.07 -0.04 16 1 0.15 0.04 0.12 0.35 -0.04 0.16 -0.04 -0.02 -0.13 17 1 -0.07 0.14 -0.19 0.48 -0.08 0.29 -0.04 -0.08 -0.00 18 6 0.15 0.04 0.16 0.06 0.03 -0.18 -0.03 -0.00 -0.03 19 7 -0.07 -0.02 -0.09 -0.02 0.07 0.08 0.01 0.01 0.02 20 1 0.23 0.10 0.13 0.04 -0.05 -0.13 0.08 -0.05 0.11 21 1 0.10 -0.10 0.03 -0.06 0.09 -0.03 -0.19 0.26 0.51 22 1 0.11 -0.16 0.17 -0.03 0.15 -0.15 0.15 0.55 -0.05 10 11 12 A A A Frequencies -- 418.3544 492.8688 557.7255 Red. masses -- 2.9738 3.8702 5.4729 Frc consts -- 0.3067 0.5539 1.0030 IR Inten -- 0.0240 6.7208 11.2141 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 -0.08 0.07 -0.15 -0.06 0.07 2 6 -0.00 0.01 -0.00 0.07 -0.14 0.27 -0.13 0.01 -0.03 3 6 -0.08 0.10 -0.17 0.01 0.05 -0.01 0.01 0.06 0.02 4 6 0.07 -0.10 0.18 -0.02 0.09 -0.11 0.05 0.05 0.05 5 6 -0.00 -0.00 -0.01 0.15 -0.08 0.15 0.11 0.05 -0.08 6 6 -0.07 0.09 -0.17 -0.01 0.05 -0.14 0.05 -0.07 -0.01 7 6 0.08 -0.09 0.18 0.02 -0.01 -0.03 0.01 -0.05 -0.06 8 1 0.17 -0.20 0.39 -0.02 0.14 -0.23 0.12 -0.02 0.01 9 1 -0.15 0.19 -0.36 -0.14 0.18 -0.36 0.01 -0.09 0.12 10 1 -0.00 -0.00 -0.01 0.20 -0.14 0.27 0.10 0.06 -0.09 11 1 0.15 -0.21 0.38 -0.15 0.18 -0.34 0.01 -0.05 0.13 12 1 -0.16 0.20 -0.36 -0.04 0.15 -0.25 0.12 0.00 0.03 13 6 -0.00 -0.00 -0.00 -0.02 0.02 -0.03 -0.08 0.04 0.07 14 7 -0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.12 -0.17 0.06 15 1 -0.00 0.00 0.00 -0.05 -0.03 0.04 -0.16 -0.35 0.05 16 1 -0.00 -0.00 0.00 0.00 -0.01 0.02 0.21 -0.18 -0.01 17 1 0.00 -0.00 0.00 0.01 -0.02 0.03 -0.25 -0.34 0.08 18 6 0.01 -0.00 -0.00 -0.10 0.02 -0.17 0.41 0.11 -0.16 19 7 -0.00 -0.00 0.00 0.02 0.07 0.04 -0.10 0.13 0.02 20 1 -0.01 -0.00 -0.01 -0.01 -0.05 0.01 -0.09 -0.12 0.15 21 1 -0.00 -0.00 -0.00 -0.16 -0.09 -0.06 -0.11 -0.07 -0.00 22 1 0.00 -0.00 -0.00 -0.14 -0.16 0.09 -0.12 -0.11 0.11 13 14 15 A A A Frequencies -- 574.9883 614.9568 634.3129 Red. masses -- 3.6208 4.7982 6.2149 Frc consts -- 0.7053 1.0691 1.4733 IR Inten -- 5.4943 3.7918 0.1080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 -0.11 0.18 0.08 -0.11 -0.00 -0.05 -0.00 2 6 -0.04 -0.05 0.08 0.22 0.00 0.02 -0.01 -0.12 -0.07 3 6 -0.00 0.02 0.04 0.02 -0.14 -0.01 -0.21 -0.21 -0.03 4 6 -0.01 0.07 -0.01 -0.06 -0.07 -0.10 -0.25 0.15 0.20 5 6 0.10 0.00 0.03 -0.16 -0.08 0.14 -0.00 0.13 0.06 6 6 0.02 -0.00 -0.05 -0.03 0.16 0.01 0.23 0.25 0.05 7 6 0.02 -0.05 -0.01 0.04 0.08 0.10 0.23 -0.12 -0.17 8 1 0.03 0.05 -0.11 -0.14 0.03 0.00 0.12 -0.22 -0.16 9 1 -0.08 0.07 -0.13 0.04 0.20 -0.24 0.09 0.28 0.15 10 1 0.09 -0.01 0.00 -0.16 -0.11 0.12 0.03 -0.24 -0.15 11 1 -0.10 0.09 -0.12 0.02 0.13 -0.27 -0.12 0.23 0.22 12 1 0.01 0.06 -0.09 -0.17 -0.05 -0.03 -0.07 -0.26 -0.10 13 6 -0.02 -0.04 -0.17 -0.06 0.00 -0.01 0.00 0.00 0.00 14 7 0.03 -0.00 0.02 -0.20 -0.10 0.01 0.02 0.01 -0.00 15 1 -0.12 -0.06 0.14 -0.15 -0.14 -0.04 0.02 0.01 -0.00 16 1 0.04 0.01 0.13 -0.08 -0.10 -0.04 0.01 0.01 0.00 17 1 0.20 0.08 0.05 -0.30 -0.17 0.00 0.02 0.01 -0.00 18 6 0.14 0.00 0.31 0.20 0.05 0.02 -0.02 -0.01 -0.02 19 7 -0.03 -0.08 -0.07 -0.05 0.03 -0.02 0.00 -0.00 0.00 20 1 -0.13 0.14 -0.30 -0.22 -0.01 -0.05 0.01 -0.00 0.01 21 1 -0.22 0.14 0.25 0.18 0.10 0.03 0.00 -0.07 -0.12 22 1 -0.25 0.38 -0.32 0.20 0.16 -0.16 0.01 -0.14 0.05 16 17 18 A A A Frequencies -- 715.0704 758.0809 810.0357 Red. masses -- 2.0311 1.7973 2.8352 Frc consts -- 0.6119 0.6085 1.0961 IR Inten -- 32.9225 48.9687 0.5974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.02 -0.06 0.06 -0.12 0.12 -0.08 2 6 -0.06 0.05 -0.11 0.06 -0.05 0.10 0.05 -0.06 0.11 3 6 0.03 -0.03 0.09 -0.02 0.02 -0.08 0.01 -0.03 -0.06 4 6 -0.06 0.08 -0.12 0.01 -0.02 -0.02 0.04 -0.04 -0.04 5 6 0.05 -0.03 0.07 -0.06 0.03 -0.07 -0.06 0.03 -0.04 6 6 -0.06 0.05 -0.13 0.01 0.03 0.01 0.02 0.05 0.01 7 6 0.03 -0.06 0.07 -0.02 0.07 -0.05 0.00 0.05 -0.02 8 1 0.19 -0.25 0.43 0.07 -0.06 0.17 -0.01 0.02 -0.00 9 1 0.03 -0.08 0.13 0.24 -0.21 0.41 0.17 -0.10 0.23 10 1 0.22 -0.25 0.46 0.13 -0.21 0.37 0.08 -0.13 0.29 11 1 0.03 -0.06 0.13 0.22 -0.22 0.40 0.21 -0.11 0.19 12 1 0.19 -0.21 0.42 0.05 -0.08 0.15 0.00 -0.03 -0.05 13 6 -0.01 0.01 0.02 0.03 -0.06 -0.09 -0.09 0.16 0.09 14 7 0.02 0.01 -0.00 -0.04 -0.02 0.00 0.07 0.05 -0.00 15 1 0.03 0.01 -0.01 -0.12 -0.01 0.07 0.12 -0.08 -0.08 16 1 0.03 0.01 -0.01 -0.11 -0.01 0.08 0.32 0.03 -0.14 17 1 0.00 -0.00 -0.00 0.09 0.07 0.02 -0.17 -0.16 0.01 18 6 -0.00 -0.01 -0.00 -0.02 0.05 0.02 0.05 -0.11 -0.01 19 7 0.00 -0.01 0.00 0.00 0.06 -0.02 -0.00 -0.15 0.03 20 1 0.02 -0.00 0.03 -0.01 -0.02 -0.12 -0.05 0.11 0.12 21 1 0.03 -0.00 -0.05 -0.05 -0.03 0.23 -0.20 0.06 -0.44 22 1 0.02 -0.02 0.02 -0.05 0.11 -0.06 -0.15 -0.19 0.09 19 20 21 A A A Frequencies -- 832.6570 865.2398 934.6851 Red. masses -- 3.9854 1.2455 1.6761 Frc consts -- 1.6280 0.5494 0.8627 IR Inten -- 0.1476 0.0330 19.4334 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.11 -0.15 0.00 -0.00 0.00 0.01 0.08 0.06 2 6 0.05 -0.06 0.11 -0.00 -0.00 -0.00 0.01 -0.00 0.03 3 6 -0.07 0.11 0.06 0.03 -0.03 0.06 -0.03 0.01 -0.07 4 6 -0.12 0.13 0.12 0.03 -0.03 0.06 0.01 -0.00 -0.00 5 6 0.08 0.05 -0.08 0.00 -0.00 0.00 0.03 -0.02 0.07 6 6 -0.09 -0.17 -0.06 -0.02 0.03 -0.05 -0.01 -0.02 0.01 7 6 -0.06 -0.11 -0.07 -0.03 0.04 -0.07 -0.03 0.01 -0.07 8 1 -0.03 -0.07 -0.11 0.19 -0.24 0.43 0.15 -0.22 0.34 9 1 -0.21 -0.22 0.23 0.17 -0.21 0.38 -0.07 0.03 -0.06 10 1 0.19 -0.10 0.19 -0.01 0.01 -0.02 -0.15 0.23 -0.34 11 1 -0.23 -0.10 0.28 -0.18 0.21 -0.41 0.02 0.03 -0.03 12 1 -0.05 0.14 -0.01 -0.17 0.22 -0.41 0.15 -0.20 0.32 13 6 0.04 0.05 0.03 -0.00 0.00 0.00 0.08 0.07 -0.08 14 7 -0.07 -0.02 0.02 0.00 0.00 -0.00 -0.09 -0.02 -0.01 15 1 0.08 0.02 -0.11 0.00 -0.00 -0.00 -0.27 -0.08 0.14 16 1 -0.07 -0.03 -0.08 0.01 0.00 -0.00 -0.02 -0.01 0.11 17 1 -0.26 -0.09 -0.02 -0.00 -0.00 -0.00 0.13 0.04 0.05 18 6 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.03 0.02 19 7 -0.00 -0.03 0.01 0.00 -0.00 0.00 0.00 -0.04 0.00 20 1 -0.11 0.04 -0.01 -0.01 0.01 -0.01 0.22 0.06 -0.03 21 1 0.23 0.11 -0.17 -0.00 -0.00 0.01 0.04 0.01 -0.32 22 1 0.30 0.07 -0.11 0.00 0.01 -0.00 -0.07 -0.21 0.20 22 23 24 A A A Frequencies -- 940.8053 961.6192 980.5685 Red. masses -- 1.6418 2.0011 1.3529 Frc consts -- 0.8562 1.0902 0.7664 IR Inten -- 9.6717 6.5614 0.0442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.03 0.10 -0.05 0.14 0.00 -0.00 -0.00 2 6 -0.02 0.03 -0.03 0.00 0.02 -0.04 0.00 -0.00 0.00 3 6 0.02 -0.06 0.04 0.01 -0.01 0.04 -0.03 0.04 -0.07 4 6 0.02 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.04 0.07 5 6 -0.03 0.04 -0.05 -0.02 0.02 -0.03 0.01 -0.00 0.01 6 6 -0.01 0.00 -0.01 -0.01 -0.02 -0.00 -0.03 0.04 -0.08 7 6 0.03 -0.05 0.05 0.02 -0.03 0.02 0.03 -0.04 0.07 8 1 -0.14 0.16 -0.34 -0.07 0.08 -0.17 -0.16 0.20 -0.36 9 1 0.01 -0.04 0.09 -0.04 -0.00 -0.02 0.18 -0.24 0.43 10 1 0.14 -0.14 0.36 0.07 -0.09 0.17 -0.02 0.03 -0.05 11 1 0.04 0.03 -0.03 -0.03 0.01 -0.01 -0.17 0.22 -0.40 12 1 -0.12 0.14 -0.36 -0.08 0.10 -0.15 0.17 -0.22 0.42 13 6 0.13 -0.01 -0.02 -0.13 0.09 -0.10 -0.01 0.00 -0.00 14 7 -0.07 -0.05 0.01 -0.01 0.06 -0.07 0.00 0.00 -0.00 15 1 -0.12 0.05 0.08 -0.44 -0.29 0.22 -0.00 -0.01 0.00 16 1 -0.25 -0.04 0.12 0.45 0.09 0.08 0.02 0.00 -0.00 17 1 0.13 0.12 0.01 0.28 -0.05 0.10 0.00 -0.01 0.00 18 6 -0.01 0.01 0.02 0.02 -0.04 0.00 0.00 -0.00 0.00 19 7 0.00 0.01 -0.01 -0.00 -0.06 0.01 -0.00 -0.00 -0.00 20 1 0.29 -0.04 0.05 -0.04 0.17 -0.11 -0.00 -0.00 0.00 21 1 0.07 0.02 -0.33 0.16 -0.05 0.14 -0.00 -0.00 0.01 22 1 -0.12 -0.23 0.19 0.19 -0.03 0.16 0.01 0.00 -0.00 25 26 27 A A A Frequencies -- 1009.7977 1017.0337 1021.2233 Red. masses -- 1.2658 5.8689 2.8940 Frc consts -- 0.7605 3.5767 1.7782 IR Inten -- 0.0705 3.7455 23.8458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.01 0.01 -0.05 -0.01 -0.03 -0.14 -0.04 2 6 -0.00 -0.00 -0.00 0.02 0.01 -0.03 -0.05 -0.02 -0.06 3 6 -0.01 0.02 -0.03 -0.14 -0.32 -0.10 0.04 0.08 0.05 4 6 0.03 -0.04 0.07 -0.03 0.05 0.03 -0.01 -0.01 -0.01 5 6 -0.03 0.04 -0.08 0.34 0.07 -0.11 -0.04 -0.03 -0.00 6 6 0.03 -0.03 0.06 -0.01 -0.04 -0.02 0.03 0.06 0.01 7 6 -0.01 0.01 -0.02 -0.19 0.26 0.23 0.02 -0.01 0.01 8 1 0.08 -0.11 0.20 -0.18 0.31 0.21 -0.05 0.03 -0.08 9 1 -0.17 0.22 -0.40 0.04 -0.05 -0.04 0.10 0.03 -0.00 10 1 0.21 -0.26 0.48 0.35 0.05 -0.12 -0.03 -0.13 -0.05 11 1 -0.18 0.22 -0.43 -0.01 0.03 0.04 -0.07 -0.08 0.01 12 1 0.10 -0.12 0.24 -0.13 -0.32 -0.17 0.01 0.12 -0.01 13 6 0.01 0.00 0.00 0.06 0.05 -0.00 0.24 0.19 -0.00 14 7 -0.00 -0.00 0.00 -0.03 0.01 0.01 -0.12 0.00 0.05 15 1 0.02 0.00 -0.01 -0.04 -0.06 0.00 -0.09 -0.15 -0.01 16 1 -0.00 -0.00 -0.01 0.09 0.01 -0.02 0.16 -0.00 -0.07 17 1 -0.03 -0.01 -0.00 -0.08 -0.07 0.03 -0.30 -0.19 0.07 18 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.05 -0.05 -0.03 19 7 0.00 -0.00 0.00 0.00 -0.02 0.01 0.01 -0.07 0.02 20 1 -0.00 0.00 -0.00 -0.00 0.08 -0.04 0.08 0.28 -0.10 21 1 -0.02 0.00 -0.00 -0.13 -0.01 0.12 -0.43 -0.04 0.32 22 1 -0.01 0.01 -0.02 0.03 0.10 -0.09 0.12 0.32 -0.27 28 29 30 A A A Frequencies -- 1057.9985 1092.9944 1126.0833 Red. masses -- 2.2573 1.4863 1.4988 Frc consts -- 1.4887 1.0462 1.1198 IR Inten -- 5.4998 5.8896 28.9816 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.00 -0.01 -0.00 -0.06 -0.00 -0.05 -0.06 2 6 -0.03 -0.01 0.02 0.02 -0.06 -0.01 0.00 0.02 0.02 3 6 -0.06 0.04 0.04 0.04 0.05 0.00 -0.08 -0.03 0.02 4 6 0.03 -0.16 -0.10 -0.04 0.03 0.03 0.04 -0.03 -0.03 5 6 0.14 0.04 -0.04 0.01 -0.05 -0.03 -0.00 0.06 0.03 6 6 0.01 0.17 0.09 0.03 0.04 0.01 -0.04 -0.05 -0.01 7 6 -0.05 -0.07 -0.02 -0.05 0.03 0.03 0.08 0.01 -0.04 8 1 -0.31 -0.27 -0.02 -0.18 -0.08 0.06 0.37 0.22 -0.03 9 1 -0.32 0.27 0.29 0.15 0.01 -0.06 -0.20 -0.00 0.08 10 1 0.15 0.05 -0.05 0.02 -0.26 -0.15 -0.02 0.39 0.22 11 1 -0.27 -0.42 -0.10 -0.16 -0.07 0.03 0.17 0.07 -0.04 12 1 -0.32 0.11 0.19 0.17 0.01 -0.04 -0.38 0.04 0.19 13 6 -0.01 -0.01 -0.01 -0.06 0.02 0.08 -0.02 0.04 0.06 14 7 0.00 -0.00 -0.00 0.01 -0.05 -0.06 0.00 -0.04 -0.03 15 1 0.00 0.01 -0.00 -0.18 0.09 0.15 -0.09 0.07 0.08 16 1 -0.01 -0.00 0.00 -0.26 -0.02 0.22 -0.18 -0.02 0.14 17 1 0.01 0.01 -0.00 0.44 0.26 -0.04 0.24 0.16 -0.03 18 6 0.00 0.00 0.00 0.02 -0.00 -0.01 0.01 -0.01 -0.02 19 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 20 1 -0.02 -0.00 -0.01 0.29 0.09 0.15 0.13 0.19 0.03 21 1 0.08 0.01 -0.02 -0.24 0.02 -0.02 -0.16 -0.01 0.11 22 1 0.03 -0.03 0.02 0.34 0.06 0.01 0.17 0.11 -0.09 31 32 33 A A A Frequencies -- 1181.7568 1190.8048 1215.3482 Red. masses -- 1.5513 1.0953 1.1856 Frc consts -- 1.2765 0.9151 1.0318 IR Inten -- 57.8216 0.0218 0.3045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.09 -0.00 -0.00 -0.00 0.01 0.01 -0.02 2 6 0.03 -0.01 0.01 -0.00 -0.01 -0.00 -0.03 -0.00 0.02 3 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.06 0.01 0.03 4 6 -0.00 -0.00 -0.00 -0.03 -0.03 0.00 0.05 0.02 -0.01 5 6 0.00 0.00 0.00 -0.00 0.05 0.03 0.01 0.00 -0.00 6 6 -0.01 -0.00 0.00 0.04 -0.01 -0.02 0.05 -0.00 -0.02 7 6 0.01 0.01 -0.01 -0.01 -0.01 -0.00 -0.05 -0.04 -0.00 8 1 0.07 0.02 0.02 -0.14 -0.11 -0.00 -0.36 -0.29 0.00 9 1 -0.06 0.01 0.03 0.43 -0.12 -0.25 0.42 -0.11 -0.24 10 1 -0.00 0.04 0.02 -0.04 0.58 0.33 0.01 -0.01 -0.01 11 1 -0.03 -0.03 0.00 -0.37 -0.30 -0.00 0.44 0.33 -0.01 12 1 -0.02 0.00 0.02 0.13 -0.04 -0.07 -0.39 0.11 0.22 13 6 0.06 -0.10 0.08 0.00 0.00 0.00 0.01 -0.01 0.01 14 7 -0.04 0.08 -0.05 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 15 1 -0.36 -0.31 0.13 -0.00 -0.00 0.00 -0.03 -0.02 0.01 16 1 0.50 0.10 0.01 0.00 0.00 0.00 0.03 0.01 0.01 17 1 0.08 -0.20 0.14 0.00 0.00 0.00 0.02 -0.01 0.01 18 6 -0.03 0.02 0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 19 7 0.00 0.04 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.24 -0.43 0.32 0.00 0.00 0.00 0.01 0.00 0.01 21 1 0.10 0.01 0.03 0.00 -0.00 0.00 0.08 0.01 0.02 22 1 0.07 0.03 -0.07 0.00 0.00 -0.01 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1230.9087 1246.4294 1354.6508 Red. masses -- 2.5490 1.3293 3.0408 Frc consts -- 2.2755 1.2167 3.2877 IR Inten -- 0.2844 1.7332 1.5766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.04 -0.01 -0.00 -0.04 0.03 -0.07 -0.02 2 6 0.29 0.09 -0.09 -0.04 0.05 0.06 -0.01 0.19 0.10 3 6 0.03 0.02 -0.01 0.02 -0.03 -0.03 0.12 -0.04 -0.07 4 6 -0.06 0.04 0.05 -0.01 -0.02 -0.01 -0.13 -0.11 -0.00 5 6 0.02 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.12 0.07 6 6 -0.05 -0.07 -0.02 0.02 0.00 -0.01 0.14 -0.05 -0.09 7 6 0.03 -0.01 -0.02 -0.02 -0.03 -0.01 -0.10 -0.09 -0.01 8 1 -0.40 -0.37 -0.03 -0.04 -0.05 0.00 -0.08 -0.07 -0.01 9 1 -0.20 -0.04 0.06 -0.05 0.02 0.04 -0.24 0.05 0.14 10 1 0.02 -0.01 -0.01 -0.00 -0.06 -0.03 0.00 -0.05 -0.03 11 1 -0.17 -0.04 0.05 0.04 0.02 -0.01 0.22 0.17 -0.01 12 1 -0.34 0.13 0.22 0.23 -0.10 -0.13 0.05 -0.01 -0.05 13 6 0.01 0.00 0.04 0.03 0.01 0.10 -0.07 0.07 -0.07 14 7 0.01 -0.00 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.03 15 1 -0.03 0.01 0.03 -0.13 0.01 0.08 0.10 0.04 -0.04 16 1 -0.01 0.00 0.03 0.01 0.01 0.10 -0.08 -0.02 -0.06 17 1 0.04 0.02 -0.00 0.15 0.05 0.01 -0.10 0.01 -0.02 18 6 0.00 -0.00 -0.01 -0.00 -0.01 -0.04 0.00 0.00 0.02 19 7 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.00 20 1 -0.04 0.14 -0.05 -0.06 0.43 -0.15 0.52 -0.36 0.35 21 1 -0.15 -0.03 0.09 0.59 -0.00 0.22 -0.21 -0.03 0.07 22 1 -0.48 -0.04 -0.06 -0.41 0.05 -0.20 0.06 0.12 -0.13 37 38 39 A A A Frequencies -- 1366.6770 1376.0763 1398.4918 Red. masses -- 1.5159 1.2746 1.2940 Frc consts -- 1.6682 1.4221 1.4911 IR Inten -- 5.2997 2.0549 0.3516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.07 0.01 -0.01 -0.12 0.01 -0.01 2 6 0.01 -0.01 0.00 0.03 -0.05 -0.02 0.03 0.04 0.03 3 6 -0.08 0.01 0.04 0.05 -0.01 -0.03 0.00 0.00 -0.00 4 6 0.04 0.03 -0.00 -0.00 0.01 0.01 -0.04 -0.03 0.00 5 6 0.01 -0.08 -0.05 -0.00 0.05 0.03 0.00 -0.01 -0.00 6 6 -0.05 0.00 0.02 -0.01 0.00 0.01 0.03 -0.02 -0.03 7 6 0.08 0.05 -0.01 -0.05 -0.03 0.00 0.01 0.01 0.00 8 1 -0.27 -0.23 -0.01 0.28 0.23 0.02 -0.17 -0.13 0.01 9 1 -0.11 0.02 0.06 0.19 -0.05 -0.11 -0.19 0.05 0.11 10 1 -0.01 0.18 0.10 0.01 -0.20 -0.11 -0.01 0.13 0.08 11 1 0.09 0.06 -0.00 -0.20 -0.15 0.01 0.13 0.11 0.00 12 1 0.26 -0.09 -0.16 -0.35 0.11 0.21 0.14 -0.04 -0.06 13 6 -0.06 0.04 -0.06 -0.02 -0.01 -0.04 0.05 -0.03 -0.01 14 7 -0.00 0.00 0.05 -0.01 0.01 0.04 -0.01 0.00 0.00 15 1 0.14 0.05 -0.07 0.12 0.01 -0.07 0.06 -0.01 -0.06 16 1 -0.04 -0.02 -0.09 0.02 -0.01 -0.08 0.05 -0.00 -0.02 17 1 -0.15 -0.00 -0.00 -0.12 -0.02 0.01 0.02 -0.00 0.02 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 19 7 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 1 0.66 0.02 0.17 0.40 0.23 -0.05 -0.27 0.16 -0.22 21 1 0.32 -0.03 0.16 0.42 -0.01 0.13 0.16 -0.00 0.06 22 1 0.01 0.04 -0.06 0.20 -0.05 0.10 0.72 -0.06 0.29 40 41 42 A A A Frequencies -- 1421.3147 1503.7305 1519.5458 Red. masses -- 1.3964 2.1479 1.1059 Frc consts -- 1.6621 2.8616 1.5045 IR Inten -- 29.5471 12.7958 10.3313 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.01 0.00 0.02 0.02 0.03 0.04 -0.07 2 6 -0.02 0.01 0.00 0.01 -0.15 -0.08 -0.02 -0.00 -0.00 3 6 0.00 0.01 0.00 0.08 0.07 0.00 0.01 -0.01 -0.01 4 6 -0.02 -0.01 -0.00 -0.12 -0.02 0.04 0.01 0.01 0.00 5 6 -0.00 -0.00 -0.00 0.01 -0.11 -0.07 -0.01 -0.01 0.00 6 6 0.02 -0.00 -0.01 0.12 0.04 -0.03 0.01 -0.00 -0.01 7 6 -0.01 0.00 0.00 -0.09 0.02 0.05 0.00 0.01 0.00 8 1 -0.03 -0.01 0.00 0.15 0.23 0.06 -0.02 -0.01 0.01 9 1 -0.06 0.02 0.04 -0.25 0.17 0.20 -0.05 0.01 0.03 10 1 -0.00 0.06 0.03 -0.03 0.53 0.30 -0.01 0.01 0.01 11 1 0.07 0.06 -0.00 0.24 0.29 0.05 -0.04 -0.02 0.00 12 1 0.05 -0.00 -0.03 -0.15 0.15 0.14 -0.03 0.01 0.01 13 6 -0.03 -0.15 0.03 -0.00 0.02 -0.00 0.00 0.01 -0.01 14 7 -0.01 0.05 0.02 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 15 1 -0.02 -0.16 -0.03 -0.01 0.04 0.02 0.00 0.02 -0.00 16 1 0.11 0.04 -0.08 -0.01 -0.00 0.02 0.00 -0.00 0.01 17 1 -0.11 -0.13 0.08 -0.01 0.02 -0.02 0.00 0.01 -0.00 18 6 0.01 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 19 7 -0.00 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.39 0.61 -0.28 0.01 -0.03 0.04 -0.01 -0.04 0.02 21 1 -0.48 0.04 -0.16 0.21 -0.00 -0.03 -0.19 0.17 0.65 22 1 -0.05 -0.05 0.02 -0.24 -0.00 -0.04 -0.12 -0.63 0.29 43 44 45 A A A Frequencies -- 1546.8556 1580.7461 1642.9923 Red. masses -- 2.1241 1.1600 5.3784 Frc consts -- 2.9945 1.7078 8.5540 IR Inten -- 10.9429 206.3609 0.6396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 -0.00 0.01 -0.00 0.00 0.00 0.03 0.01 2 6 0.12 0.03 -0.04 -0.00 0.00 -0.00 0.02 -0.26 -0.15 3 6 -0.07 0.07 0.06 -0.00 0.00 0.00 -0.10 0.14 0.12 4 6 -0.10 -0.12 -0.02 0.00 0.00 -0.00 -0.05 -0.19 -0.08 5 6 0.10 0.03 -0.03 -0.00 -0.00 -0.00 -0.02 0.31 0.18 6 6 -0.11 0.06 0.08 0.00 0.00 -0.00 0.08 -0.16 -0.12 7 6 -0.05 -0.10 -0.03 -0.00 -0.00 0.00 0.08 0.18 0.07 8 1 0.37 0.22 -0.03 0.00 0.00 -0.00 -0.28 -0.09 0.07 9 1 0.41 -0.08 -0.22 0.00 0.00 0.00 -0.23 -0.09 0.05 10 1 0.12 0.01 -0.04 -0.00 0.00 0.00 0.02 -0.42 -0.23 11 1 0.39 0.26 -0.03 0.00 -0.00 -0.00 0.22 0.01 -0.09 12 1 0.41 -0.06 -0.20 -0.00 0.00 -0.00 0.28 0.04 -0.10 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 -0.10 -0.03 0.03 0.00 -0.01 -0.00 15 1 0.01 0.00 -0.00 0.39 0.22 -0.32 -0.02 0.08 0.04 16 1 0.00 -0.00 -0.00 0.56 -0.03 -0.13 0.04 0.00 0.03 17 1 -0.00 0.00 -0.00 0.48 0.32 0.08 -0.04 0.02 -0.03 18 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 19 7 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 0.00 0.00 21 1 -0.07 0.03 0.14 -0.06 -0.00 -0.03 0.16 0.01 -0.00 22 1 -0.04 -0.13 0.07 -0.06 0.01 -0.02 -0.18 -0.05 -0.00 46 47 48 A A A Frequencies -- 1661.2666 1688.3411 1696.2903 Red. masses -- 5.4842 1.0416 1.0432 Frc consts -- 8.9175 1.7494 1.7685 IR Inten -- 0.3725 73.4700 76.5219 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 -0.20 -0.05 0.05 0.00 0.00 -0.00 -0.00 0.01 0.00 3 6 0.28 -0.01 -0.12 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.25 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.13 0.03 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.25 -0.00 0.11 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.27 0.14 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 8 1 -0.29 -0.30 -0.04 0.00 0.00 -0.00 0.00 -0.00 -0.00 9 1 0.22 -0.14 -0.17 -0.00 0.00 0.00 0.01 0.00 -0.00 10 1 0.14 0.04 -0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 11 1 0.20 0.25 0.05 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.33 0.17 0.22 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 0.01 -0.00 0.00 -0.01 0.00 -0.01 0.00 -0.02 -0.00 14 7 -0.00 0.00 -0.00 -0.02 0.01 -0.04 0.01 -0.04 -0.01 15 1 0.00 0.01 -0.01 0.24 0.27 -0.19 -0.19 0.59 0.32 16 1 0.01 0.00 0.02 -0.00 0.10 0.67 0.43 0.01 0.19 17 1 0.01 -0.01 0.01 0.06 -0.54 0.27 -0.42 0.16 -0.28 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.01 0.00 0.00 0.04 0.01 -0.01 0.04 0.03 -0.02 21 1 0.03 0.00 -0.03 -0.01 -0.00 -0.00 -0.04 -0.00 -0.02 22 1 0.01 0.02 -0.02 -0.00 0.00 0.00 0.04 -0.00 0.01 49 50 51 A A A Frequencies -- 2382.4779 3078.4095 3126.6907 Red. masses -- 12.6498 1.0599 1.1009 Frc consts -- 42.3048 5.9177 6.3412 IR Inten -- 1.5024 16.8508 6.8279 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 -0.02 -0.04 0.05 0.01 -0.07 -0.04 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 -0.01 0.01 0.01 0.01 -0.00 -0.01 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 -0.01 -0.01 -0.00 -0.01 -0.02 -0.00 13 6 0.00 -0.10 0.01 0.00 -0.00 -0.00 -0.01 0.02 0.04 14 7 -0.00 -0.01 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 0.01 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 17 1 -0.00 0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 0.01 18 6 -0.03 0.79 -0.14 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 7 0.03 -0.58 0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.02 -0.05 0.02 -0.01 0.02 0.04 0.13 -0.24 -0.42 21 1 -0.02 -0.01 -0.01 0.06 0.77 -0.13 0.05 0.53 -0.10 22 1 -0.01 0.01 -0.01 0.15 -0.31 -0.51 -0.17 0.33 0.56 52 53 54 A A A Frequencies -- 3142.3575 3184.5797 3189.2341 Red. masses -- 1.0905 1.0878 1.0874 Frc consts -- 6.3444 6.4996 6.5165 IR Inten -- 0.1409 9.7654 4.9786 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 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 -0.03 -0.07 -0.02 -0.01 -0.02 -0.00 4 6 -0.00 0.00 0.00 -0.02 0.02 0.02 0.00 -0.00 -0.00 5 6 0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 6 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.02 0.04 0.01 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.04 -0.04 8 1 0.00 -0.00 -0.00 0.03 -0.04 -0.03 -0.40 0.50 0.44 9 1 0.00 0.00 0.00 0.05 0.11 0.04 -0.21 -0.44 -0.15 10 1 -0.00 -0.00 0.00 -0.18 -0.04 0.05 0.26 0.06 -0.08 11 1 0.00 -0.00 -0.00 0.21 -0.27 -0.23 -0.03 0.04 0.03 12 1 0.01 0.02 0.01 0.36 0.76 0.25 0.09 0.18 0.06 13 6 0.02 -0.04 -0.06 -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 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 19 7 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.22 0.41 0.73 0.01 -0.01 -0.02 0.00 -0.00 -0.00 21 1 0.02 0.26 -0.05 0.00 0.01 -0.00 0.00 0.00 -0.00 22 1 -0.10 0.20 0.35 0.00 0.00 -0.00 -0.01 0.01 0.01 55 56 57 A A A Frequencies -- 3197.6969 3206.9432 3216.7478 Red. masses -- 1.0901 1.0940 1.0980 Frc consts -- 6.5675 6.6292 6.6940 IR Inten -- 12.9423 46.6989 22.3099 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 -0.01 -0.02 -0.01 -0.01 -0.02 -0.00 0.01 0.01 0.00 4 6 0.02 -0.02 -0.02 0.03 -0.04 -0.03 -0.02 0.03 0.03 5 6 -0.06 -0.01 0.02 0.00 0.00 0.00 -0.05 -0.01 0.02 6 6 0.01 0.01 0.00 -0.02 -0.05 -0.02 -0.02 -0.04 -0.01 7 6 -0.02 0.03 0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.01 8 1 0.25 -0.31 -0.28 -0.17 0.20 0.18 -0.11 0.13 0.12 9 1 -0.08 -0.16 -0.05 0.26 0.54 0.18 0.22 0.46 0.16 10 1 0.66 0.15 -0.20 -0.05 -0.02 0.01 0.58 0.14 -0.17 11 1 -0.19 0.23 0.20 -0.34 0.43 0.37 0.26 -0.33 -0.28 12 1 0.13 0.27 0.09 0.09 0.20 0.06 -0.07 -0.14 -0.04 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 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 19 7 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3404.6972 3490.2138 3494.5700 Red. masses -- 1.0320 1.0943 1.0936 Frc consts -- 7.0486 7.8540 7.8684 IR Inten -- 100.5822 159.0010 163.3511 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 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 14 7 -0.04 -0.01 0.01 0.01 -0.06 -0.06 0.03 -0.05 0.06 15 1 0.34 -0.11 0.40 0.19 -0.07 0.21 -0.51 0.15 -0.59 16 1 -0.02 0.56 -0.07 -0.02 0.57 -0.09 -0.01 0.59 -0.07 17 1 0.21 -0.27 -0.52 -0.26 0.32 0.64 0.06 -0.07 -0.12 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 21 1 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 22 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 -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 6 and mass 12.00000 Atom 19 has atomic number 7 and mass 14.00307 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 147.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 842.790465 2686.391410 3132.330755 X 0.999486 0.030555 -0.009723 Y -0.030112 0.998629 0.042826 Z 0.011019 -0.042511 0.999035 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10277 0.03224 0.02765 Rotational constants (GHZ): 2.14139 0.67181 0.57617 Zero-point vibrational energy 497897.5 (Joules/Mol) 119.00036 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.99 103.33 171.75 243.75 325.08 (Kelvin) 392.65 414.14 466.02 526.74 601.92 709.13 802.44 827.28 884.79 912.63 1028.83 1090.71 1165.46 1198.01 1244.89 1344.80 1353.61 1383.56 1410.82 1452.87 1463.28 1469.31 1522.22 1572.58 1620.18 1700.28 1713.30 1748.61 1771.00 1793.33 1949.04 1966.34 1979.87 2012.12 2044.95 2163.53 2186.29 2225.58 2274.34 2363.90 2390.19 2429.15 2440.58 3427.85 4429.14 4498.61 4521.15 4581.90 4588.60 4600.77 4614.08 4628.18 4898.60 5021.64 5027.91 Zero-point correction= 0.189639 (Hartree/Particle) Thermal correction to Energy= 0.199633 Thermal correction to Enthalpy= 0.200577 Thermal correction to Gibbs Free Energy= 0.153649 Sum of electronic and zero-point Energies= -458.720295 Sum of electronic and thermal Energies= -458.710301 Sum of electronic and thermal Enthalpies= -458.709357 Sum of electronic and thermal Free Energies= -458.756286 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 125.272 37.920 98.770 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.868 Rotational 0.889 2.981 30.340 Vibrational 123.494 31.958 27.561 Vibration 1 0.595 1.977 4.789 Vibration 2 0.598 1.967 4.103 Vibration 3 0.609 1.933 3.111 Vibration 4 0.625 1.880 2.442 Vibration 5 0.650 1.802 1.911 Vibration 6 0.676 1.723 1.578 Vibration 7 0.685 1.696 1.487 Vibration 8 0.708 1.628 1.290 Vibration 9 0.739 1.542 1.096 Vibration 10 0.781 1.430 0.898 Vibration 11 0.849 1.266 0.676 Vibration 12 0.913 1.123 0.528 Vibration 13 0.931 1.085 0.495 Vibration 14 0.974 1.000 0.425 Q Log10(Q) Ln(Q) Total Bot 0.212083D-70 -70.673495 -162.731736 Total V=0 0.358412D+17 16.554383 38.117875 Vib (Bot) 0.317280D-84 -84.498557 -194.565118 Vib (Bot) 1 0.407462D+01 0.610087 1.404778 Vib (Bot) 2 0.287112D+01 0.458052 1.054704 Vib (Bot) 3 0.171219D+01 0.233551 0.537771 Vib (Bot) 4 0.118979D+01 0.075469 0.173773 Vib (Bot) 5 0.873269D+00 -0.058852 -0.135512 Vib (Bot) 6 0.707103D+00 -0.150517 -0.346579 Vib (Bot) 7 0.665143D+00 -0.177085 -0.407753 Vib (Bot) 8 0.579010D+00 -0.237314 -0.546435 Vib (Bot) 9 0.498611D+00 -0.302238 -0.695928 Vib (Bot) 10 0.420241D+00 -0.376502 -0.866927 Vib (Bot) 11 0.335566D+00 -0.474222 -1.091936 Vib (Bot) 12 0.279288D+00 -0.553947 -1.275510 Vib (Bot) 13 0.266346D+00 -0.574553 -1.322958 Vib (Bot) 14 0.239071D+00 -0.621474 -1.430996 Vib (V=0) 0.536192D+03 2.729321 6.284493 Vib (V=0) 1 0.460519D+01 0.663247 1.527183 Vib (V=0) 2 0.341434D+01 0.533306 1.227983 Vib (V=0) 3 0.228370D+01 0.358639 0.825796 Vib (V=0) 4 0.179058D+01 0.252993 0.582538 Vib (V=0) 5 0.150628D+01 0.177906 0.409643 Vib (V=0) 6 0.136602D+01 0.135458 0.311903 Vib (V=0) 7 0.133211D+01 0.124542 0.286768 Vib (V=0) 8 0.126502D+01 0.102097 0.235087 Vib (V=0) 9 0.120613D+01 0.081393 0.187413 Vib (V=0) 10 0.115315D+01 0.061885 0.142496 Vib (V=0) 11 0.110217D+01 0.042247 0.097278 Vib (V=0) 12 0.107271D+01 0.030484 0.070192 Vib (V=0) 13 0.106652D+01 0.027967 0.064397 Vib (V=0) 14 0.105422D+01 0.022929 0.052797 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.701194D+08 7.845838 18.065711 Rotational 0.953287D+06 5.979224 13.767672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011685 -0.000007643 -0.000007276 2 6 0.000006247 0.000004680 0.000000891 3 6 -0.000000113 0.000013108 0.000005142 4 6 -0.000013315 0.000010775 0.000010635 5 6 -0.000020759 -0.000006731 -0.000002857 6 6 -0.000020581 -0.000020693 -0.000012823 7 6 -0.000008752 -0.000021730 -0.000014719 8 1 -0.000004534 -0.000030745 -0.000021147 9 1 -0.000028455 -0.000034090 -0.000021037 10 1 -0.000032983 -0.000008787 -0.000002535 11 1 -0.000013826 0.000020189 0.000015886 12 1 0.000008783 0.000020267 0.000015448 13 6 0.000008643 0.000015441 -0.000003444 14 7 0.000014748 0.000008699 0.000009184 15 1 0.000010984 0.000020975 0.000012130 16 1 0.000031087 0.000024692 0.000011244 17 1 0.000030703 0.000000378 0.000000665 18 6 -0.000008273 -0.000005978 0.000006369 19 7 -0.000028121 -0.000014271 -0.000008663 20 1 -0.000001591 0.000019346 0.000013387 21 1 0.000033352 0.000004822 0.000004721 22 1 0.000025069 -0.000012707 -0.000011203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034090 RMS 0.000016356 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012925 RMS 0.000002593 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 --- 0.00249 0.00378 0.00759 0.01708 0.01752 Eigenvalues --- 0.01778 0.02153 0.02398 0.02541 0.02761 Eigenvalues --- 0.02819 0.02837 0.04353 0.04573 0.04816 Eigenvalues --- 0.05059 0.05164 0.05188 0.06693 0.07215 Eigenvalues --- 0.08101 0.08335 0.10997 0.11676 0.12223 Eigenvalues --- 0.12449 0.12517 0.13143 0.13433 0.14606 Eigenvalues --- 0.15372 0.17119 0.18800 0.19114 0.19464 Eigenvalues --- 0.20475 0.22322 0.24210 0.26899 0.29014 Eigenvalues --- 0.29586 0.31759 0.33485 0.33955 0.34735 Eigenvalues --- 0.35711 0.35757 0.36058 0.36157 0.36218 Eigenvalues --- 0.36401 0.41912 0.42110 0.42601 0.42815 Eigenvalues --- 0.43310 0.47102 0.47226 0.51109 1.28077 Angle between quadratic step and forces= 68.97 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025699 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 2.86498 0.00000 0.00000 0.00001 0.00001 2.86499 R2 2.92465 0.00000 0.00000 0.00003 0.00003 2.92468 R3 2.07027 0.00000 0.00000 0.00000 0.00000 2.07027 R4 2.06884 -0.00000 0.00000 -0.00000 -0.00000 2.06884 R5 2.64965 -0.00000 0.00000 -0.00001 -0.00001 2.64964 R6 2.64701 -0.00000 0.00000 0.00000 0.00000 2.64701 R7 2.63651 0.00000 0.00000 0.00001 0.00001 2.63652 R8 2.05542 0.00000 0.00000 0.00000 0.00000 2.05542 R9 2.64063 -0.00000 0.00000 -0.00001 -0.00001 2.64063 R10 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R11 2.63873 0.00000 0.00000 0.00000 0.00000 2.63874 R12 2.05290 0.00000 0.00000 0.00000 0.00000 2.05290 R13 2.63906 -0.00000 0.00000 -0.00000 -0.00000 2.63906 R14 2.05274 -0.00000 0.00000 -0.00000 -0.00000 2.05274 R15 2.05404 -0.00000 0.00000 -0.00000 -0.00000 2.05404 R16 2.87211 -0.00001 0.00000 -0.00003 -0.00003 2.87208 R17 2.77701 -0.00000 0.00000 -0.00000 -0.00000 2.77701 R18 2.06523 -0.00000 0.00000 -0.00000 -0.00000 2.06522 R19 1.94202 0.00000 0.00000 0.00000 0.00000 1.94203 R20 1.94171 -0.00000 0.00000 -0.00001 -0.00001 1.94171 R21 1.94180 -0.00000 0.00000 -0.00001 -0.00001 1.94179 R22 2.19035 -0.00000 0.00000 -0.00000 -0.00000 2.19035 A1 1.94289 -0.00001 0.00000 -0.00007 -0.00007 1.94283 A2 1.92245 0.00000 0.00000 0.00002 0.00002 1.92247 A3 1.93813 0.00000 0.00000 -0.00001 -0.00001 1.93813 A4 1.87102 0.00001 0.00000 0.00003 0.00003 1.87105 A5 1.90509 0.00000 0.00000 -0.00000 -0.00000 1.90508 A6 1.88202 -0.00000 0.00000 0.00003 0.00003 1.88205 A7 2.09608 0.00001 0.00000 0.00001 0.00001 2.09609 A8 2.10784 -0.00001 0.00000 -0.00001 -0.00001 2.10782 A9 2.07918 0.00000 0.00000 0.00000 0.00000 2.07919 A10 2.10264 -0.00000 0.00000 -0.00000 -0.00000 2.10263 A11 2.09102 0.00000 0.00000 -0.00000 -0.00000 2.09102 A12 2.08949 0.00000 0.00000 0.00000 0.00000 2.08950 A13 2.09552 0.00000 0.00000 0.00000 0.00000 2.09552 A14 2.08984 0.00000 0.00000 -0.00000 -0.00000 2.08984 A15 2.09781 -0.00000 0.00000 -0.00000 -0.00000 2.09781 A16 2.09098 -0.00000 0.00000 0.00000 0.00000 2.09098 A17 2.09575 0.00000 0.00000 0.00000 0.00000 2.09575 A18 2.09644 -0.00000 0.00000 -0.00000 -0.00000 2.09644 A19 2.09638 -0.00000 0.00000 -0.00000 -0.00000 2.09638 A20 2.09744 0.00000 0.00000 -0.00000 -0.00000 2.09744 A21 2.08936 -0.00000 0.00000 0.00000 0.00000 2.08936 A22 2.10166 0.00000 0.00000 -0.00000 -0.00000 2.10166 A23 2.09068 -0.00000 0.00000 -0.00000 -0.00000 2.09068 A24 2.09082 0.00000 0.00000 0.00001 0.00001 2.09083 A25 1.93098 0.00000 0.00000 0.00002 0.00002 1.93100 A26 1.97027 -0.00001 0.00000 -0.00003 -0.00003 1.97024 A27 1.92396 0.00000 0.00000 -0.00001 -0.00001 1.92395 A28 1.89472 0.00000 0.00000 0.00002 0.00002 1.89473 A29 1.84267 -0.00000 0.00000 0.00000 0.00000 1.84267 A30 1.89645 0.00000 0.00000 0.00000 0.00000 1.89645 A31 1.95479 -0.00000 0.00000 0.00000 0.00000 1.95480 A32 1.92396 0.00000 0.00000 -0.00001 -0.00001 1.92396 A33 1.96041 -0.00000 0.00000 0.00000 0.00000 1.96042 A34 1.86917 0.00000 0.00000 0.00000 0.00000 1.86917 A35 1.87849 0.00000 0.00000 -0.00000 -0.00000 1.87849 A36 1.87271 -0.00000 0.00000 -0.00000 -0.00000 1.87271 A37 3.13344 0.00000 0.00000 0.00008 0.00008 3.13352 A38 3.15133 0.00000 0.00000 0.00004 0.00004 3.15137 D1 -1.43539 -0.00000 0.00000 -0.00019 -0.00019 -1.43558 D2 1.69223 -0.00000 0.00000 -0.00018 -0.00018 1.69205 D3 0.63760 -0.00000 0.00000 -0.00018 -0.00018 0.63742 D4 -2.51797 -0.00000 0.00000 -0.00017 -0.00017 -2.51814 D5 2.72128 0.00000 0.00000 -0.00014 -0.00014 2.72114 D6 -0.43429 0.00000 0.00000 -0.00013 -0.00013 -0.43442 D7 3.01216 0.00001 0.00000 0.00028 0.00028 3.01244 D8 -1.14378 0.00001 0.00000 0.00029 0.00029 -1.14349 D9 0.98059 0.00000 0.00000 0.00027 0.00027 0.98086 D10 0.90863 0.00000 0.00000 0.00027 0.00027 0.90890 D11 3.03587 0.00000 0.00000 0.00029 0.00029 3.03616 D12 -1.12294 0.00000 0.00000 0.00026 0.00026 -1.12268 D13 -1.12543 0.00000 0.00000 0.00022 0.00022 -1.12521 D14 1.00181 0.00000 0.00000 0.00024 0.00024 1.00204 D15 3.12618 -0.00000 0.00000 0.00022 0.00022 3.12639 D16 3.12463 -0.00000 0.00000 -0.00005 -0.00005 3.12457 D17 -0.02581 -0.00000 0.00000 -0.00010 -0.00010 -0.02591 D18 -0.00322 -0.00000 0.00000 -0.00006 -0.00006 -0.00328 D19 3.12952 -0.00000 0.00000 -0.00011 -0.00011 3.12942 D20 -3.12466 0.00000 0.00000 0.00005 0.00005 -3.12460 D21 0.02316 0.00000 0.00000 0.00003 0.00003 0.02319 D22 0.00310 0.00000 0.00000 0.00006 0.00006 0.00316 D23 -3.13227 0.00000 0.00000 0.00004 0.00004 -3.13223 D24 0.00049 0.00000 0.00000 0.00002 0.00002 0.00051 D25 3.13648 -0.00000 0.00000 0.00000 0.00000 3.13648 D26 -3.13226 0.00000 0.00000 0.00006 0.00006 -3.13220 D27 0.00373 0.00000 0.00000 0.00005 0.00005 0.00377 D28 0.00240 0.00000 0.00000 0.00002 0.00002 0.00242 D29 3.13895 -0.00000 0.00000 0.00000 0.00000 3.13895 D30 -3.13357 0.00000 0.00000 0.00004 0.00004 -3.13353 D31 0.00299 0.00000 0.00000 0.00002 0.00002 0.00300 D32 -0.00252 -0.00000 0.00000 -0.00002 -0.00002 -0.00254 D33 3.13554 -0.00000 0.00000 -0.00003 -0.00003 3.13551 D34 -3.13907 0.00000 0.00000 -0.00000 -0.00000 -3.13907 D35 -0.00101 0.00000 0.00000 -0.00001 -0.00001 -0.00102 D36 -0.00025 -0.00000 0.00000 -0.00002 -0.00002 -0.00027 D37 3.13512 0.00000 0.00000 0.00001 0.00001 3.13513 D38 -3.13832 -0.00000 0.00000 -0.00001 -0.00001 -3.13833 D39 -0.00295 0.00000 0.00000 0.00001 0.00001 -0.00294 D40 -3.10252 -0.00000 0.00000 -0.00038 -0.00038 -3.10290 D41 -1.02325 -0.00000 0.00000 -0.00038 -0.00038 -1.02363 D42 1.06416 -0.00000 0.00000 -0.00038 -0.00038 1.06378 D43 1.00962 -0.00000 0.00000 -0.00036 -0.00036 1.00926 D44 3.08890 0.00000 0.00000 -0.00036 -0.00036 3.08853 D45 -1.10688 0.00000 0.00000 -0.00036 -0.00036 -1.10725 D46 -1.02117 -0.00000 0.00000 -0.00038 -0.00038 -1.02155 D47 1.05811 -0.00000 0.00000 -0.00038 -0.00038 1.05773 D48 -3.13767 0.00000 0.00000 -0.00038 -0.00038 -3.13805 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-7.019398D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5161 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5477 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0955 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4007 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0877 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3974 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0863 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3964 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0863 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3965 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0863 -DE/DX = 0.0 ! ! R15 R(7,8) 1.087 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5199 -DE/DX = 0.0 ! ! R17 R(13,18) 1.4695 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0929 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0277 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0275 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0276 -DE/DX = 0.0 ! ! R22 R(18,19) 1.1591 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.3197 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.1484 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.0469 -DE/DX = 0.0 ! ! A4 A(13,1,21) 107.2016 -DE/DX = 0.0 ! ! A5 A(13,1,22) 109.1534 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.8319 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.0968 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7702 -DE/DX = 0.0 ! ! A9 A(3,2,7) 119.1283 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.4722 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.8068 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.719 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.0644 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7393 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1955 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8044 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.0777 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1173 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1139 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1743 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7115 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.4164 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7872 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.7954 -DE/DX = 0.0 ! ! A25 A(1,13,14) 110.6369 -DE/DX = 0.0 ! ! A26 A(1,13,18) 112.8881 -DE/DX = 0.0 ! ! A27 A(1,13,20) 110.2347 -DE/DX = 0.0 ! ! A28 A(14,13,18) 108.5592 -DE/DX = 0.0 ! ! A29 A(14,13,20) 105.577 -DE/DX = 0.0 ! ! A30 A(18,13,20) 108.6585 -DE/DX = 0.0 ! ! A31 A(13,14,15) 112.0014 -DE/DX = 0.0 ! ! A32 A(13,14,16) 110.2349 -DE/DX = 0.0 ! ! A33 A(13,14,17) 112.3233 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.0953 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.6297 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.2982 -DE/DX = 0.0 ! ! A37 L(13,18,19,4,-1) 179.533 -DE/DX = 0.0 ! ! A38 L(13,18,19,4,-2) 180.5581 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -82.2418 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 96.9577 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 36.5317 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) -144.2688 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 155.9176 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -24.8829 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 172.5843 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -65.5338 -DE/DX = 0.0 ! ! D9 D(2,1,13,20) 56.1836 -DE/DX = 0.0 ! ! D10 D(21,1,13,14) 52.0607 -DE/DX = 0.0 ! ! D11 D(21,1,13,18) 173.9426 -DE/DX = 0.0 ! ! D12 D(21,1,13,20) -64.34 -DE/DX = 0.0 ! ! D13 D(22,1,13,14) -64.4827 -DE/DX = 0.0 ! ! D14 D(22,1,13,18) 57.3992 -DE/DX = 0.0 ! ! D15 D(22,1,13,20) 179.1167 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.028 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.479 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.1846 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) 179.3084 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -179.0296 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 1.3271 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.1776 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.4658 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) 0.0281 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 179.707 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) -179.4654 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) 0.2136 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.1374 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 179.8486 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -179.5401 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 0.1711 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.1444 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 179.653 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -179.8554 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) -0.0581 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) -0.0141 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 179.6292 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.8124 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) -0.1691 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -177.7614 -DE/DX = 0.0 ! ! D41 D(1,13,14,16) -58.6278 -DE/DX = 0.0 ! ! D42 D(1,13,14,17) 60.9718 -DE/DX = 0.0 ! ! D43 D(18,13,14,15) 57.8471 -DE/DX = 0.0 ! ! D44 D(18,13,14,16) 176.9807 -DE/DX = 0.0 ! ! D45 D(18,13,14,17) -63.4198 -DE/DX = 0.0 ! ! D46 D(20,13,14,15) -58.5086 -DE/DX = 0.0 ! ! D47 D(20,13,14,16) 60.625 -DE/DX = 0.0 ! ! D48 D(20,13,14,17) -179.7754 -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 0.611769D+01 0.155496D+02 0.518679D+02 x 0.213791D+01 0.543403D+01 0.181260D+02 y -0.512753D+00 -0.130329D+01 -0.434730D+01 z -0.570899D+01 -0.145108D+02 -0.484028D+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 0.122076D+03 0.180899D+02 0.201277D+02 aniso 0.771110D+02 0.114267D+02 0.127139D+02 xx 0.129441D+03 0.191812D+02 0.213420D+02 yx -0.264242D+02 -0.391567D+01 -0.435677D+01 yy 0.836101D+02 0.123897D+02 0.137854D+02 zx -0.495652D+01 -0.734481D+00 -0.817220D+00 zy -0.293768D+01 -0.435320D+00 -0.484358D+00 zz 0.153178D+03 0.226986D+02 0.252556D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.06939809 0.21962425 0.07993145 6 1.02417573 0.45972813 -2.61058127 6 3.54411089 1.13709451 -3.07074657 6 4.44848806 1.32511437 -5.54015046 6 2.84141398 0.83855890 -7.57817096 6 0.32763751 0.16930851 -7.13552938 6 -0.57682852 -0.01895910 -4.66345837 1 -2.53833034 -0.52950331 -4.33039586 1 -0.93435450 -0.20101606 -8.71159407 1 3.54392999 0.98936557 -9.50122025 1 6.40244534 1.86041515 -5.87099436 1 4.79982685 1.53420045 -1.49270493 6 0.75196613 -2.38486897 1.22199585 7 0.09119194 -2.46966817 4.01577507 1 0.59264193 -4.15945151 4.83102261 1 1.03866085 -1.07081804 4.97273439 1 -1.80587256 -2.20349670 4.33340539 6 -0.52910249 -4.49280500 -0.05364053 7 -1.54858486 -6.13878498 -1.07785893 1 2.79144687 -2.69508734 1.12481842 1 0.94522676 1.66238706 1.27884041 1 -1.98079604 0.48273901 0.16702975 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.611769D+01 0.155496D+02 0.518679D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.611769D+01 0.155496D+02 0.518679D+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 0.122076D+03 0.180899D+02 0.201277D+02 aniso 0.771110D+02 0.114267D+02 0.127139D+02 xx 0.128303D+03 0.190125D+02 0.211543D+02 yx 0.267144D+02 0.395866D+01 0.440461D+01 yy 0.838147D+02 0.124201D+02 0.138192D+02 zx -0.189230D+01 -0.280410D+00 -0.311998D+00 zy 0.557188D+00 0.825667D-01 0.918678D-01 zz 0.154112D+03 0.228370D+02 0.254096D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-31G(d)\C9H11N2(1+)\BESSELMAN\01-Jan -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C9H11N2(+1) alpha-aminonitrile protonated at amino in water\\ 1,1\C,0.0474246592,-0.1187866004,-0.0168974606\C,0.0212757796,-0.11839 52214,1.4989589563\C,1.1799989836,-0.4349257953,2.222250958\C,1.170171 1132,-0.4172838115,3.6172878247\C,0.0004809458,-0.0832382655,4.3049386 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KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 36 minutes 1.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 1.3 seconds. File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 06:54:32 2021.