Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557404/Gau-18876.inp" -scrdir="/scratch/webmo-13362/557404/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 18877. 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 30-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) SCRF=(PCM,Solvent= Water) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=2,72=1,74=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=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; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------------------------------ C7H13(+1) methylcyclohexylium TS1-2 search ------------------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 4 A3 3 D2 0 C 1 B5 5 A4 4 D3 0 C 3 B6 4 A5 6 D4 0 H 7 B7 3 A6 6 D5 0 H 7 B8 3 A7 6 D6 0 C 6 B9 1 A8 2 D7 0 H 10 B10 6 A9 9 D8 0 H 10 B11 6 A10 11 D9 0 H 10 B12 6 A11 11 D10 0 H 1 B13 5 A12 6 D11 0 H 5 B14 1 A13 4 D12 0 H 5 B15 1 A14 4 D13 0 H 4 B16 3 A15 5 D14 0 H 4 B17 3 A16 5 D15 0 H 3 B18 4 A17 7 D16 0 H 3 B19 4 A18 7 D17 0 Variables: B1 1.862 B2 2.80162 B3 1.51979 B4 1.43899 B5 1.41803 B6 1.52118 B7 1.09147 B8 1.0894 B9 1.52097 B10 1.09031 B11 1.09143 B12 1.09004 B13 1.09127 B14 1.08577 B15 1.08992 B16 1.09017 B17 1.09106 B18 1.09444 B19 1.09231 A1 70.77235 A2 91.32229 A3 42.0307 A4 122.00454 A5 111.91619 A6 111.02906 A7 112.40677 A8 117.78657 A9 111.05993 A10 110.75867 A11 109.93253 A12 117.51514 A13 113.52188 A14 113.40098 A15 113.52397 A16 111.79434 A17 108.89172 A18 109.85031 D1 27.0395 D2 122.69182 D3 67.33333 D4 24.59077 D5 119.06261 D6 -119.75999 D7 121.60115 D8 149.90152 D9 120.77551 D10 -119.64593 D11 -172.18451 D12 118.64053 D13 -112.69154 D14 116.00751 D15 -121.80693 D16 119.72644 D17 -123.26394 Add virtual bond connecting atoms C6 and H2 Dist= 2.04D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.439 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.418 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0913 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0796 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5198 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5212 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.0944 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.0923 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.6098 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0902 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0911 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.601 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.521 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.0915 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0894 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0903 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0914 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.09 calculate D2E/DX2 analytically ! ! A1 A(5,1,6) 122.0045 calculate D2E/DX2 analytically ! ! A2 A(5,1,14) 117.5151 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.017 calculate D2E/DX2 analytically ! ! A4 A(4,3,7) 111.9162 calculate D2E/DX2 analytically ! ! A5 A(4,3,19) 108.8917 calculate D2E/DX2 analytically ! ! A6 A(4,3,20) 109.8503 calculate D2E/DX2 analytically ! ! A7 A(7,3,19) 108.3241 calculate D2E/DX2 analytically ! ! A8 A(7,3,20) 110.6024 calculate D2E/DX2 analytically ! ! A9 A(19,3,20) 107.1097 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 108.7001 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 113.524 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 111.7943 calculate D2E/DX2 analytically ! ! A13 A(5,4,17) 104.6466 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 110.1522 calculate D2E/DX2 analytically ! ! A15 A(17,4,18) 107.7761 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 101.2087 calculate D2E/DX2 analytically ! ! A17 A(1,5,15) 113.5219 calculate D2E/DX2 analytically ! ! A18 A(1,5,16) 113.401 calculate D2E/DX2 analytically ! ! A19 A(4,5,15) 110.7031 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 105.6693 calculate D2E/DX2 analytically ! ! A21 A(15,5,16) 111.5467 calculate D2E/DX2 analytically ! ! A22 A(1,6,2) 95.4495 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 107.6917 calculate D2E/DX2 analytically ! ! A24 A(1,6,10) 117.7866 calculate D2E/DX2 analytically ! ! A25 A(2,6,7) 106.4025 calculate D2E/DX2 analytically ! ! A26 A(2,6,10) 114.6587 calculate D2E/DX2 analytically ! ! A27 A(7,6,10) 113.0478 calculate D2E/DX2 analytically ! ! A28 A(3,7,6) 113.2209 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 111.0291 calculate D2E/DX2 analytically ! ! A30 A(3,7,9) 112.4068 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 105.9739 calculate D2E/DX2 analytically ! ! A32 A(6,7,9) 105.7493 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 108.056 calculate D2E/DX2 analytically ! ! A34 A(6,10,11) 111.0599 calculate D2E/DX2 analytically ! ! A35 A(6,10,12) 110.7587 calculate D2E/DX2 analytically ! ! A36 A(6,10,13) 109.9325 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 108.6107 calculate D2E/DX2 analytically ! ! A38 A(11,10,13) 108.1461 calculate D2E/DX2 analytically ! ! A39 A(12,10,13) 108.2456 calculate D2E/DX2 analytically ! ! D1 D(6,1,5,4) 67.3333 calculate D2E/DX2 analytically ! ! D2 D(6,1,5,15) -174.0261 calculate D2E/DX2 analytically ! ! D3 D(6,1,5,16) -45.3582 calculate D2E/DX2 analytically ! ! D4 D(14,1,5,4) -104.8512 calculate D2E/DX2 analytically ! ! D5 D(14,1,5,15) 13.7893 calculate D2E/DX2 analytically ! ! D6 D(14,1,5,16) 142.4573 calculate D2E/DX2 analytically ! ! D7 D(5,1,6,2) 52.3142 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,7) -56.844 calculate D2E/DX2 analytically ! ! D9 D(5,1,6,10) 173.9153 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,2) -135.6922 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,7) 115.1496 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,10) -14.091 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 59.2186 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,17) 175.2261 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,18) -62.5884 calculate D2E/DX2 analytically ! ! D16 D(19,3,4,5) 178.945 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,17) -65.0475 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,18) 57.1381 calculate D2E/DX2 analytically ! ! D19 D(20,3,4,5) -64.0454 calculate D2E/DX2 analytically ! ! D20 D(20,3,4,17) 51.9621 calculate D2E/DX2 analytically ! ! D21 D(20,3,4,18) 174.1477 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,6) -47.4462 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,8) 71.6164 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,9) -167.2062 calculate D2E/DX2 analytically ! ! D25 D(19,3,7,6) -167.5051 calculate D2E/DX2 analytically ! ! D26 D(19,3,7,8) -48.4425 calculate D2E/DX2 analytically ! ! D27 D(19,3,7,9) 72.7349 calculate D2E/DX2 analytically ! ! D28 D(20,3,7,6) 75.3918 calculate D2E/DX2 analytically ! ! D29 D(20,3,7,8) -165.5456 calculate D2E/DX2 analytically ! ! D30 D(20,3,7,9) -44.3682 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,1) -62.6837 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,15) 176.6633 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) 55.7473 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,1) 175.7159 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,15) 55.0628 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,16) -65.8531 calculate D2E/DX2 analytically ! ! D37 D(18,4,5,1) 60.1188 calculate D2E/DX2 analytically ! ! D38 D(18,4,5,15) -60.5342 calculate D2E/DX2 analytically ! ! D39 D(18,4,5,16) 178.5499 calculate D2E/DX2 analytically ! ! D40 D(1,6,7,3) 40.8785 calculate D2E/DX2 analytically ! ! D41 D(1,6,7,8) -81.0572 calculate D2E/DX2 analytically ! ! D42 D(1,6,7,9) 164.3795 calculate D2E/DX2 analytically ! ! D43 D(2,6,7,3) -60.5304 calculate D2E/DX2 analytically ! ! D44 D(2,6,7,8) 177.5339 calculate D2E/DX2 analytically ! ! D45 D(2,6,7,9) 62.9707 calculate D2E/DX2 analytically ! ! D46 D(10,6,7,3) 172.7515 calculate D2E/DX2 analytically ! ! D47 D(10,6,7,8) 50.8158 calculate D2E/DX2 analytically ! ! D48 D(10,6,7,9) -63.7475 calculate D2E/DX2 analytically ! ! D49 D(1,6,10,11) -57.3941 calculate D2E/DX2 analytically ! ! D50 D(1,6,10,12) 63.3814 calculate D2E/DX2 analytically ! ! D51 D(1,6,10,13) -177.04 calculate D2E/DX2 analytically ! ! D52 D(2,6,10,11) 53.7076 calculate D2E/DX2 analytically ! ! D53 D(2,6,10,12) 174.4831 calculate D2E/DX2 analytically ! ! D54 D(2,6,10,13) -65.9383 calculate D2E/DX2 analytically ! ! D55 D(7,6,10,11) 175.9153 calculate D2E/DX2 analytically ! ! D56 D(7,6,10,12) -63.3092 calculate D2E/DX2 analytically ! ! D57 D(7,6,10,13) 56.2694 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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= 120 maximum allowed number of steps= 120. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.861998 3 6 0 2.645340 0.000000 0.922637 4 6 0 2.225535 0.690718 -0.364385 5 6 0 0.719062 1.231541 -0.192235 6 6 0 0.174948 -0.799523 1.158001 7 6 0 1.729816 -1.165177 1.266407 8 1 0 1.889556 -2.002968 0.585316 9 1 0 1.878894 -1.524193 2.284087 10 6 0 -0.734060 -2.006766 1.330070 11 1 0 -1.783535 -1.711267 1.322329 12 1 0 -0.570325 -2.731382 0.530485 13 1 0 -0.526106 -2.495882 2.281755 14 1 0 -0.594095 -0.372704 -0.836075 15 1 0 0.406131 1.782994 -1.073632 16 1 0 0.733784 1.866950 0.693186 17 1 0 2.813295 1.580056 -0.592632 18 1 0 2.288471 0.020450 -1.222978 19 1 0 3.662544 -0.385522 0.802385 20 1 0 2.670461 0.723413 1.740674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.861998 0.000000 3 C 2.801622 2.807174 0.000000 4 C 2.358575 3.222868 1.519787 0.000000 5 C 1.438992 2.500723 2.543655 1.609840 0.000000 6 C 1.418031 1.079563 2.607196 2.956922 2.498884 7 C 2.440018 2.169016 1.521183 2.519835 2.982200 8 H 2.815120 3.035164 2.167228 2.875894 3.526570 9 H 3.327230 2.455924 2.182693 3.469927 3.882196 10 C 2.516951 2.202023 3.951387 4.348196 3.862074 11 H 2.803210 2.529955 4.764780 4.968620 4.149340 12 H 2.840269 3.091705 4.237303 4.508702 4.229610 13 H 3.422370 2.585036 4.258486 4.972727 4.643787 14 H 1.091274 2.787733 3.704850 3.050192 2.170832 15 H 2.120542 3.458603 3.489730 2.237483 1.085766 16 H 2.122368 2.321650 2.681827 2.174236 1.089923 17 H 3.280612 4.054184 2.195638 1.090174 2.160461 18 H 2.594840 3.841171 2.175187 1.091056 2.234327 19 H 3.769175 3.832184 1.094436 2.141178 3.502606 20 H 3.268736 2.769370 1.092311 2.151814 2.793258 6 7 8 9 10 6 C 0.000000 7 C 1.600959 0.000000 8 H 2.171665 1.091465 0.000000 9 H 2.167174 1.089398 1.764982 0.000000 10 C 1.520967 2.604422 2.727276 2.823217 0.000000 11 H 2.166550 3.555978 3.757642 3.791221 1.090311 12 H 2.163628 2.878408 2.566049 3.245165 1.091427 13 H 2.152192 2.809074 2.992706 2.593879 1.090038 14 H 2.179436 3.232492 3.293423 4.144516 2.716972 15 H 3.420969 3.989942 4.391603 4.937691 4.630346 16 H 2.763771 3.242600 4.040261 3.916898 4.191165 17 H 3.960806 3.488016 3.883158 4.334164 5.398686 18 H 3.287612 2.813333 2.742860 3.853982 4.445599 19 H 3.530040 2.135091 2.409718 2.583296 4.715614 20 H 2.981012 2.162525 3.062323 2.444097 4.383292 11 12 13 14 15 11 H 0.000000 12 H 1.771872 0.000000 13 H 1.765572 1.767586 0.000000 14 H 2.804502 2.726062 3.772714 0.000000 15 H 4.769185 4.889402 5.516926 2.388288 0.000000 16 H 4.419994 4.782449 4.810943 3.019595 1.798903 17 H 5.969148 5.594530 6.002247 3.934824 2.463125 18 H 5.104769 4.338194 5.151400 2.934867 2.583036 19 H 5.629185 4.847079 4.918023 4.561106 4.338909 20 H 5.093208 4.889055 4.568881 4.300981 3.764336 16 17 18 19 20 16 H 0.000000 17 H 2.461708 0.000000 18 H 3.081931 1.762143 0.000000 19 H 3.696375 2.555542 2.480925 0.000000 20 H 2.481054 2.489690 3.069741 1.759077 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.227604 -1.154937 0.148630 2 1 0 -0.866748 -0.251431 -1.348770 3 6 0 1.214274 1.224823 -0.178195 4 6 0 1.835268 -0.038354 0.394958 5 6 0 1.133535 -1.315093 -0.289946 6 6 0 -1.039280 -0.080893 -0.296817 7 6 0 -0.285452 1.283116 0.069641 8 1 0 -0.501348 1.472058 1.122725 9 1 0 -0.773882 2.058405 -0.519555 10 6 0 -2.503648 -0.080933 0.114238 11 1 0 -3.002600 -0.993248 -0.213642 12 1 0 -2.601121 -0.000980 1.198359 13 1 0 -3.016606 0.767879 -0.338062 14 1 0 -0.582850 -1.815361 0.941422 15 1 0 1.593939 -2.236439 0.053617 16 1 0 1.260990 -1.180172 -1.363950 17 1 0 2.894427 -0.147372 0.160914 18 1 0 1.727099 -0.086780 1.479558 19 1 0 1.675977 2.094740 0.299158 20 1 0 1.430164 1.292335 -1.246828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3897748 2.2235373 1.6326772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.8941642938 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.227604 -1.154937 0.148630 2 H 2 1.4430 1.100 -0.866748 -0.251431 -1.348770 3 C 3 1.9255 1.100 1.214274 1.224823 -0.178195 4 C 4 1.9255 1.100 1.835268 -0.038354 0.394958 5 C 5 1.9255 1.100 1.133535 -1.315093 -0.289946 6 C 6 1.9255 1.100 -1.039280 -0.080893 -0.296817 7 C 7 1.9255 1.100 -0.285452 1.283116 0.069641 8 H 8 1.4430 1.100 -0.501348 1.472058 1.122725 9 H 9 1.4430 1.100 -0.773882 2.058405 -0.519555 10 C 10 1.9255 1.100 -2.503648 -0.080933 0.114238 11 H 11 1.4430 1.100 -3.002600 -0.993248 -0.213642 12 H 12 1.4430 1.100 -2.601121 -0.000980 1.198359 13 H 13 1.4430 1.100 -3.016606 0.767879 -0.338062 14 H 14 1.4430 1.100 -0.582850 -1.815361 0.941422 15 H 15 1.4430 1.100 1.593939 -2.236439 0.053617 16 H 16 1.4430 1.100 1.260990 -1.180172 -1.363950 17 H 17 1.4430 1.100 2.894427 -0.147372 0.160914 18 H 18 1.4430 1.100 1.727099 -0.086780 1.479558 19 H 19 1.4430 1.100 1.675977 2.094740 0.299158 20 H 20 1.4430 1.100 1.430164 1.292335 -1.246828 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.37D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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= 5771307. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1367 879. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 415. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1368 1148. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.427990265 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.66746486D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 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=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 6.79D+01 3.05D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 5.59D+00 2.62D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.90D-02 2.87D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.27D-04 8.50D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.61D-07 3.06D-05. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.45D-10 8.64D-07. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.07D-13 3.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 334 with 63 vectors. Isotropic polarizability for W= 0.000000 100.02 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.30500 -10.22895 -10.22352 -10.22102 -10.21614 Alpha occ. eigenvalues -- -10.19498 -10.18387 -0.91484 -0.81782 -0.79901 Alpha occ. eigenvalues -- -0.71657 -0.66432 -0.63520 -0.60688 -0.52974 Alpha occ. eigenvalues -- -0.50618 -0.48650 -0.47141 -0.45643 -0.43845 Alpha occ. eigenvalues -- -0.41815 -0.41123 -0.39942 -0.37681 -0.36815 Alpha occ. eigenvalues -- -0.36566 -0.35594 Alpha virt. eigenvalues -- -0.15691 0.00130 0.01177 0.01497 0.01984 Alpha virt. eigenvalues -- 0.03595 0.04629 0.04757 0.05310 0.05681 Alpha virt. eigenvalues -- 0.06743 0.07540 0.08069 0.08722 0.08882 Alpha virt. eigenvalues -- 0.09485 0.10059 0.11370 0.12265 0.12692 Alpha virt. eigenvalues -- 0.13472 0.13877 0.14648 0.15269 0.15429 Alpha virt. eigenvalues -- 0.15705 0.16237 0.17162 0.17345 0.18035 Alpha virt. eigenvalues -- 0.18732 0.19606 0.20424 0.20818 0.21288 Alpha virt. eigenvalues -- 0.22358 0.23141 0.23433 0.24052 0.24608 Alpha virt. eigenvalues -- 0.25684 0.26410 0.26886 0.28569 0.29144 Alpha virt. eigenvalues -- 0.30028 0.30193 0.31463 0.34612 0.38509 Alpha virt. eigenvalues -- 0.38847 0.39499 0.40478 0.42135 0.43622 Alpha virt. eigenvalues -- 0.46199 0.47390 0.48551 0.49602 0.49890 Alpha virt. eigenvalues -- 0.52110 0.52597 0.53370 0.54422 0.55591 Alpha virt. eigenvalues -- 0.56188 0.56972 0.58995 0.60938 0.61196 Alpha virt. eigenvalues -- 0.61827 0.62455 0.63134 0.64033 0.64835 Alpha virt. eigenvalues -- 0.65494 0.66371 0.68925 0.70222 0.70777 Alpha virt. eigenvalues -- 0.71608 0.72537 0.72764 0.73638 0.78640 Alpha virt. eigenvalues -- 0.79135 0.81281 0.82115 0.84065 0.86537 Alpha virt. eigenvalues -- 0.88834 0.89857 0.92384 0.95139 0.96934 Alpha virt. eigenvalues -- 0.98727 0.99782 1.02999 1.05750 1.07616 Alpha virt. eigenvalues -- 1.08750 1.11133 1.13314 1.16401 1.19538 Alpha virt. eigenvalues -- 1.20491 1.22556 1.23264 1.24637 1.26528 Alpha virt. eigenvalues -- 1.26776 1.27702 1.29397 1.30794 1.32070 Alpha virt. eigenvalues -- 1.33167 1.34242 1.36809 1.37614 1.40135 Alpha virt. eigenvalues -- 1.41291 1.45115 1.48232 1.50808 1.55126 Alpha virt. eigenvalues -- 1.56674 1.70539 1.72771 1.74736 1.75331 Alpha virt. eigenvalues -- 1.77061 1.81240 1.83279 1.85715 1.86492 Alpha virt. eigenvalues -- 1.89314 1.91698 1.95524 2.02333 2.05789 Alpha virt. eigenvalues -- 2.06447 2.11135 2.15934 2.17165 2.18004 Alpha virt. eigenvalues -- 2.21363 2.23036 2.25046 2.26351 2.28322 Alpha virt. eigenvalues -- 2.29092 2.30856 2.32021 2.34814 2.35714 Alpha virt. eigenvalues -- 2.38191 2.41974 2.44475 2.46629 2.47621 Alpha virt. eigenvalues -- 2.50534 2.51708 2.54662 2.62029 2.64780 Alpha virt. eigenvalues -- 2.65988 2.68107 2.70258 2.71413 2.74389 Alpha virt. eigenvalues -- 2.78641 2.80068 2.82594 2.83127 2.84606 Alpha virt. eigenvalues -- 2.87362 2.89378 2.91977 2.92435 2.97809 Alpha virt. eigenvalues -- 3.01089 3.10838 3.14603 3.19831 3.21633 Alpha virt. eigenvalues -- 3.25002 3.26281 3.27287 3.30150 3.34070 Alpha virt. eigenvalues -- 3.36877 3.38775 3.41074 3.41788 3.43988 Alpha virt. eigenvalues -- 3.45740 3.48333 3.50924 3.52037 3.52269 Alpha virt. eigenvalues -- 3.52832 3.56003 3.57054 3.57553 3.59662 Alpha virt. eigenvalues -- 3.60241 3.63437 3.64337 3.66709 3.67429 Alpha virt. eigenvalues -- 3.68949 3.72245 3.73371 3.79129 3.79703 Alpha virt. eigenvalues -- 3.81041 3.85755 3.87995 3.99451 4.12133 Alpha virt. eigenvalues -- 4.18440 4.20376 4.22851 4.23344 4.25243 Alpha virt. eigenvalues -- 4.28707 4.30370 4.31562 4.40574 4.44466 Alpha virt. eigenvalues -- 4.54091 4.56013 4.78742 23.78480 23.82179 Alpha virt. eigenvalues -- 23.92061 23.96403 23.97483 24.04965 24.12018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.686526 -0.087890 0.220048 -0.151552 -0.062366 -0.129371 2 H -0.087890 0.522305 -0.007971 0.025468 -0.041429 0.453045 3 C 0.220048 -0.007971 5.525683 0.017771 -0.050477 -0.023938 4 C -0.151552 0.025468 0.017771 5.320529 0.011222 0.157419 5 C -0.062366 -0.041429 -0.050477 0.011222 5.657973 0.025432 6 C -0.129371 0.453045 -0.023938 0.157419 0.025432 5.268760 7 C -0.094998 -0.037554 -0.053372 -0.016263 0.194062 0.087766 8 H -0.034444 0.005074 -0.051784 0.007879 0.002843 -0.028848 9 H 0.010087 -0.008709 -0.015123 0.007085 0.001263 -0.044263 10 C -0.053126 0.006250 -0.080428 0.054278 -0.101918 0.154218 11 H -0.019303 -0.004153 -0.000986 -0.001430 -0.000699 -0.033702 12 H -0.038814 0.005213 -0.005516 0.002677 -0.005434 0.000592 13 H 0.031642 -0.004944 0.006166 -0.001008 0.001698 -0.042459 14 H 0.408664 0.007541 0.009224 -0.004342 -0.026089 -0.047387 15 H -0.034429 -0.000174 0.005631 -0.022887 0.432698 -0.003391 16 H -0.063023 -0.000759 -0.021465 -0.018860 0.451471 -0.009441 17 H -0.003999 -0.000328 -0.035513 0.423943 -0.027731 -0.002015 18 H 0.010185 -0.000439 -0.053071 0.470687 -0.073052 0.012616 19 H 0.010531 0.000338 0.429607 -0.056482 0.014665 -0.008398 20 H 0.008982 -0.000102 0.488027 -0.047465 -0.026215 0.006977 7 8 9 10 11 12 1 C -0.094998 -0.034444 0.010087 -0.053126 -0.019303 -0.038814 2 H -0.037554 0.005074 -0.008709 0.006250 -0.004153 0.005213 3 C -0.053372 -0.051784 -0.015123 -0.080428 -0.000986 -0.005516 4 C -0.016263 0.007879 0.007085 0.054278 -0.001430 0.002677 5 C 0.194062 0.002843 0.001263 -0.101918 -0.000699 -0.005434 6 C 0.087766 -0.028848 -0.044263 0.154218 -0.033702 0.000592 7 C 5.506372 0.448005 0.418293 -0.072404 0.022190 -0.015540 8 H 0.448005 0.514575 -0.031720 0.005130 -0.000265 0.002396 9 H 0.418293 -0.031720 0.527195 -0.013928 -0.000178 -0.000398 10 C -0.072404 0.005130 -0.013928 5.451331 0.408829 0.436310 11 H 0.022190 -0.000265 -0.000178 0.408829 0.520860 -0.027317 12 H -0.015540 0.002396 -0.000398 0.436310 -0.027317 0.508343 13 H -0.024337 -0.000007 0.003622 0.402003 -0.021349 -0.026261 14 H -0.005442 0.000162 -0.000207 -0.001259 0.000830 0.003320 15 H -0.001522 0.000043 0.000070 -0.000741 -0.000010 0.000008 16 H 0.011261 -0.000263 -0.000225 0.005106 0.000083 -0.000007 17 H 0.011969 -0.000328 -0.000217 -0.000576 0.000001 -0.000006 18 H -0.012331 0.000535 -0.000066 0.004846 0.000013 -0.000072 19 H -0.024409 -0.007642 -0.001876 -0.002728 0.000009 0.000026 20 H -0.083489 0.005724 -0.007071 0.003200 -0.000001 -0.000007 13 14 15 16 17 18 1 C 0.031642 0.408664 -0.034429 -0.063023 -0.003999 0.010185 2 H -0.004944 0.007541 -0.000174 -0.000759 -0.000328 -0.000439 3 C 0.006166 0.009224 0.005631 -0.021465 -0.035513 -0.053071 4 C -0.001008 -0.004342 -0.022887 -0.018860 0.423943 0.470687 5 C 0.001698 -0.026089 0.432698 0.451471 -0.027731 -0.073052 6 C -0.042459 -0.047387 -0.003391 -0.009441 -0.002015 0.012616 7 C -0.024337 -0.005442 -0.001522 0.011261 0.011969 -0.012331 8 H -0.000007 0.000162 0.000043 -0.000263 -0.000328 0.000535 9 H 0.003622 -0.000207 0.000070 -0.000225 -0.000217 -0.000066 10 C 0.402003 -0.001259 -0.000741 0.005106 -0.000576 0.004846 11 H -0.021349 0.000830 -0.000010 0.000083 0.000001 0.000013 12 H -0.026261 0.003320 0.000008 -0.000007 -0.000006 -0.000072 13 H 0.525567 -0.000264 0.000011 -0.000001 -0.000001 0.000010 14 H -0.000264 0.477326 -0.007255 0.003795 -0.000185 -0.000334 15 H 0.000011 -0.007255 0.495819 -0.028632 -0.004932 -0.001518 16 H -0.000001 0.003795 -0.028632 0.482651 -0.005582 0.004149 17 H -0.000001 -0.000185 -0.004932 -0.005582 0.518409 -0.028112 18 H 0.000010 -0.000334 -0.001518 0.004149 -0.028112 0.504210 19 H -0.000030 0.000106 -0.000204 0.000392 -0.001833 -0.005102 20 H 0.000011 -0.000232 0.000272 0.000462 -0.005715 0.005319 19 20 1 C 0.010531 0.008982 2 H 0.000338 -0.000102 3 C 0.429607 0.488027 4 C -0.056482 -0.047465 5 C 0.014665 -0.026215 6 C -0.008398 0.006977 7 C -0.024409 -0.083489 8 H -0.007642 0.005724 9 H -0.001876 -0.007071 10 C -0.002728 0.003200 11 H 0.000009 -0.000001 12 H 0.000026 -0.000007 13 H -0.000030 0.000011 14 H 0.000106 -0.000232 15 H -0.000204 0.000272 16 H 0.000392 0.000462 17 H -0.001833 -0.005715 18 H -0.005102 0.005319 19 H 0.529300 -0.032462 20 H -0.032462 0.533114 Mulliken charges: 1 1 C 0.386651 2 H 0.169217 3 C -0.302513 4 C -0.178669 5 C -0.377917 6 C 0.206386 7 C -0.258259 8 H 0.162937 9 H 0.156366 10 C -0.604394 11 H 0.156576 12 H 0.160487 13 H 0.149929 14 H 0.182026 15 H 0.171144 16 H 0.188888 17 H 0.162749 18 H 0.161528 19 H 0.156193 20 H 0.150673 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.568677 3 C 0.004353 4 C 0.145609 5 C -0.017884 6 C 0.375603 7 C 0.061043 10 C -0.137402 APT charges: 1 1 C 0.724048 2 H 0.035306 3 C -0.052897 4 C 0.228246 5 C -0.337223 6 C -0.290835 7 C 0.301529 8 H -0.017695 9 H 0.000653 10 C 0.086155 11 H -0.001737 12 H 0.006919 13 H 0.007109 14 H 0.132294 15 H 0.054325 16 H 0.080468 17 H 0.018855 18 H 0.004063 19 H 0.035065 20 H -0.014649 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.856342 3 C -0.032481 4 C 0.251164 5 C -0.202430 6 C -0.255529 7 C 0.284488 10 C 0.098446 Electronic spatial extent (au): = 807.8363 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5985 Y= -2.1532 Z= 0.0735 Tot= 2.2361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2587 YY= -34.3566 ZZ= -39.3641 XY= -0.3633 XZ= 0.0072 YZ= -0.5291 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4011 YY= 1.3032 ZZ= -3.7043 XY= -0.3633 XZ= 0.0072 YZ= -0.5291 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.4956 YYY= -7.2778 ZZZ= -0.5042 XYY= 1.9956 XXY= -3.0328 XXZ= -0.4312 XZZ= 0.8502 YZZ= -1.8042 YYZ= 1.5278 XYZ= 1.5310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -602.3090 YYYY= -294.5401 ZZZZ= -93.5052 XXXY= -3.9358 XXXZ= 2.6616 YYYX= -2.6066 YYYZ= -5.7662 ZZZX= -3.1817 ZZZY= 0.5403 XXYY= -148.3792 XXZZ= -121.7486 YYZZ= -66.9892 XXYZ= 0.2915 YYXZ= 2.0487 ZZXY= -0.4408 N-N= 3.188941642938D+02 E-N=-1.261742181326D+03 KE= 2.731171968215D+02 Exact polarizability: 113.117 0.346 103.218 0.093 -0.945 83.737 Approx polarizability: 119.250 2.681 117.087 1.236 -0.671 97.758 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466417 0.000306579 -0.027175677 2 1 0.000206681 -0.000009473 0.027651685 3 6 -0.000197419 0.000067380 0.000007853 4 6 -0.000144364 0.000176141 0.000066432 5 6 0.000403324 -0.000357194 -0.000293583 6 6 -0.000123348 -0.000113796 -0.000438379 7 6 0.000155190 -0.000188542 0.000356214 8 1 -0.000067627 -0.000041773 -0.000146173 9 1 0.000039696 0.000071132 -0.000023761 10 6 -0.000021816 0.000001075 0.000057208 11 1 0.000056280 -0.000042919 -0.000051166 12 1 -0.000029902 0.000035980 0.000108430 13 1 0.000026907 0.000034182 0.000003979 14 1 -0.000018699 -0.000031056 -0.000078679 15 1 0.000120775 0.000013100 0.000049451 16 1 0.000039088 0.000192769 -0.000055315 17 1 0.000051869 -0.000085096 0.000081623 18 1 -0.000015848 -0.000013376 -0.000184763 19 1 0.000000673 0.000004058 0.000013129 20 1 -0.000015042 -0.000019172 0.000051489 ------------------------------------------------------------------- Cartesian Forces: Max 0.027651685 RMS 0.005007584 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021049729 RMS 0.003270064 Search for a saddle point. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00228 0.00127 0.00157 0.00474 0.01443 Eigenvalues --- 0.01826 0.02570 0.02951 0.03237 0.03475 Eigenvalues --- 0.03697 0.03812 0.03913 0.04401 0.04492 Eigenvalues --- 0.04524 0.05076 0.05313 0.05695 0.06010 Eigenvalues --- 0.06454 0.06643 0.06914 0.07855 0.08190 Eigenvalues --- 0.09554 0.10943 0.12276 0.12655 0.13490 Eigenvalues --- 0.14417 0.16250 0.17004 0.18278 0.19748 Eigenvalues --- 0.22169 0.26276 0.26470 0.29916 0.32455 Eigenvalues --- 0.32782 0.33436 0.33536 0.33601 0.33670 Eigenvalues --- 0.33788 0.34147 0.34260 0.34310 0.34334 Eigenvalues --- 0.34618 0.35079 0.36024 0.39493 Eigenvectors required to have negative eigenvalues: D11 D10 D6 D4 D8 1 0.37739 0.34582 -0.29638 -0.28640 0.27004 D12 D7 D3 D5 D1 1 0.23871 0.23847 -0.19237 -0.19140 -0.18239 RFO step: Lambda0=3.717197804D-03 Lambda=-8.44081227D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07411378 RMS(Int)= 0.01482696 Iteration 2 RMS(Cart)= 0.01171951 RMS(Int)= 0.00126223 Iteration 3 RMS(Cart)= 0.00030122 RMS(Int)= 0.00122152 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00122152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71930 0.00029 0.00000 0.01199 0.01123 2.73053 R2 2.67969 0.02105 0.00000 0.04152 0.04054 2.72023 R3 2.06221 0.00009 0.00000 -0.00278 -0.00278 2.05943 R4 2.04008 0.01798 0.00000 0.05651 0.05651 2.09658 R5 2.87198 0.00170 0.00000 -0.00002 0.00085 2.87283 R6 2.87462 0.00018 0.00000 0.00507 0.00579 2.88041 R7 2.06819 -0.00001 0.00000 -0.00010 -0.00010 2.06808 R8 2.06417 0.00004 0.00000 0.00104 0.00104 2.06521 R9 3.04216 -0.00104 0.00000 -0.03802 -0.03742 3.00474 R10 2.06013 -0.00005 0.00000 -0.00043 -0.00043 2.05970 R11 2.06180 0.00014 0.00000 0.00118 0.00118 2.06298 R12 2.05180 -0.00007 0.00000 -0.00032 -0.00032 2.05148 R13 2.05966 0.00007 0.00000 0.00635 0.00635 2.06601 R14 3.02537 0.00032 0.00000 -0.02755 -0.02810 2.99727 R15 2.87421 -0.00001 0.00000 0.00418 0.00418 2.87839 R16 2.06257 0.00011 0.00000 0.00204 0.00204 2.06461 R17 2.05866 -0.00004 0.00000 -0.00151 -0.00151 2.05716 R18 2.06039 -0.00009 0.00000 0.00043 0.00043 2.06082 R19 2.06250 -0.00009 0.00000 0.00009 0.00009 2.06259 R20 2.05987 -0.00000 0.00000 0.00022 0.00022 2.06009 A1 2.12938 -0.00285 0.00000 0.00289 -0.00421 2.12517 A2 2.05103 0.00160 0.00000 0.02172 0.02335 2.07438 A3 2.09469 0.00127 0.00000 -0.01342 -0.01183 2.08286 A4 1.95331 0.00089 0.00000 0.00692 0.00429 1.95759 A5 1.90052 -0.00150 0.00000 -0.00222 -0.00162 1.89890 A6 1.91725 0.00097 0.00000 0.00066 0.00160 1.91885 A7 1.89061 0.00015 0.00000 -0.00417 -0.00374 1.88688 A8 1.93038 -0.00072 0.00000 0.00023 0.00134 1.93172 A9 1.86942 0.00014 0.00000 -0.00193 -0.00233 1.86709 A10 1.89717 0.00245 0.00000 0.00735 0.00783 1.90501 A11 1.98137 -0.00086 0.00000 -0.01065 -0.00995 1.97141 A12 1.95118 -0.00042 0.00000 -0.00617 -0.00731 1.94387 A13 1.82643 -0.00037 0.00000 0.02074 0.02027 1.84669 A14 1.92252 -0.00123 0.00000 -0.00783 -0.00758 1.91494 A15 1.88105 0.00037 0.00000 -0.00205 -0.00201 1.87904 A16 1.76642 0.00036 0.00000 0.07128 0.06905 1.83548 A17 1.98133 -0.00027 0.00000 -0.01269 -0.01412 1.96721 A18 1.97922 0.00018 0.00000 -0.04263 -0.04378 1.93544 A19 1.93213 0.00049 0.00000 0.03082 0.03054 1.96267 A20 1.84428 -0.00076 0.00000 -0.00989 -0.00806 1.83622 A21 1.94686 0.00001 0.00000 -0.02453 -0.02565 1.92121 A22 1.66591 0.01036 0.00000 0.06165 0.06205 1.72796 A23 1.87957 -0.00311 0.00000 0.07462 0.07169 1.95127 A24 2.05576 -0.00305 0.00000 -0.02692 -0.02616 2.02961 A25 1.85707 -0.00234 0.00000 -0.04426 -0.04722 1.80985 A26 2.00117 -0.00482 0.00000 -0.06449 -0.06587 1.93530 A27 1.97306 0.00352 0.00000 0.00660 0.00701 1.98007 A28 1.97608 0.00105 0.00000 0.01470 0.01240 1.98848 A29 1.93782 -0.00161 0.00000 -0.01045 -0.01057 1.92725 A30 1.96187 0.00103 0.00000 -0.00928 -0.00836 1.95351 A31 1.84959 0.00087 0.00000 -0.00917 -0.00819 1.84141 A32 1.84567 -0.00156 0.00000 0.02191 0.02248 1.86815 A33 1.88593 0.00021 0.00000 -0.00723 -0.00761 1.87832 A34 1.93836 0.00008 0.00000 0.00493 0.00493 1.94329 A35 1.93310 0.00003 0.00000 -0.00244 -0.00244 1.93066 A36 1.91868 -0.00007 0.00000 0.00222 0.00221 1.92089 A37 1.89561 -0.00005 0.00000 -0.00080 -0.00080 1.89482 A38 1.88751 0.00002 0.00000 -0.00053 -0.00055 1.88696 A39 1.88924 -0.00001 0.00000 -0.00357 -0.00357 1.88567 D1 1.17519 -0.00093 0.00000 -0.16287 -0.16257 1.01262 D2 -3.03733 -0.00026 0.00000 -0.08917 -0.08913 -3.12646 D3 -0.79165 -0.00032 0.00000 -0.17387 -0.17191 -0.96356 D4 -1.83000 -0.00114 0.00000 -0.25562 -0.25635 -2.08635 D5 0.24067 -0.00047 0.00000 -0.18192 -0.18291 0.05776 D6 2.48635 -0.00053 0.00000 -0.26663 -0.26569 2.22066 D7 0.91305 -0.00072 0.00000 0.19266 0.19440 1.10745 D8 -0.99212 -0.00140 0.00000 0.20139 0.20137 -0.79075 D9 3.03540 -0.00088 0.00000 0.14455 0.14447 -3.10332 D10 -2.36828 -0.00050 0.00000 0.29040 0.29131 -2.07697 D11 2.00974 -0.00118 0.00000 0.29912 0.29828 2.30802 D12 -0.24593 -0.00065 0.00000 0.24228 0.24138 -0.00455 D13 1.03356 -0.00033 0.00000 -0.00435 -0.00383 1.02973 D14 3.05827 0.00030 0.00000 0.01986 0.02050 3.07877 D15 -1.09237 -0.00017 0.00000 0.00448 0.00511 -1.08726 D16 3.12318 -0.00057 0.00000 -0.00669 -0.00688 3.11630 D17 -1.13529 0.00006 0.00000 0.01752 0.01745 -1.11785 D18 0.99725 -0.00041 0.00000 0.00213 0.00206 0.99931 D19 -1.11780 -0.00072 0.00000 -0.00993 -0.00972 -1.12752 D20 0.90691 -0.00009 0.00000 0.01428 0.01461 0.92152 D21 3.03945 -0.00057 0.00000 -0.00110 -0.00077 3.03868 D22 -0.82809 -0.00224 0.00000 0.03955 0.03931 -0.78878 D23 1.24994 -0.00155 0.00000 0.03040 0.02969 1.27963 D24 -2.91830 -0.00171 0.00000 0.00714 0.00695 -2.91135 D25 -2.92352 -0.00102 0.00000 0.04079 0.04115 -2.88237 D26 -0.84548 -0.00033 0.00000 0.03164 0.03153 -0.81396 D27 1.26946 -0.00050 0.00000 0.00838 0.00878 1.27824 D28 1.31584 -0.00087 0.00000 0.04545 0.04541 1.36124 D29 -2.88932 -0.00018 0.00000 0.03631 0.03579 -2.85353 D30 -0.77437 -0.00035 0.00000 0.01304 0.01304 -0.76133 D31 -1.09404 -0.00019 0.00000 0.01828 0.02102 -1.07302 D32 3.08336 -0.00030 0.00000 -0.02067 -0.02021 3.06314 D33 0.97297 -0.00012 0.00000 -0.00218 -0.00106 0.97191 D34 3.06682 -0.00023 0.00000 0.01542 0.01705 3.08387 D35 0.96103 -0.00035 0.00000 -0.02353 -0.02418 0.93685 D36 -1.14935 -0.00016 0.00000 -0.00504 -0.00503 -1.15438 D37 1.04927 0.00010 0.00000 0.01041 0.01219 1.06146 D38 -1.05652 -0.00001 0.00000 -0.02853 -0.02904 -1.08556 D39 3.11628 0.00017 0.00000 -0.01004 -0.00989 3.10639 D40 0.71346 0.00287 0.00000 -0.09907 -0.10218 0.61128 D41 -1.41472 0.00365 0.00000 -0.08868 -0.09084 -1.50556 D42 2.86896 0.00372 0.00000 -0.08619 -0.08850 2.78047 D43 -1.05645 -0.00661 0.00000 -0.17776 -0.17747 -1.23392 D44 3.09855 -0.00584 0.00000 -0.16737 -0.16613 2.93242 D45 1.09905 -0.00576 0.00000 -0.16488 -0.16379 0.93526 D46 3.01508 -0.00107 0.00000 -0.06623 -0.06677 2.94831 D47 0.88690 -0.00030 0.00000 -0.05584 -0.05544 0.83147 D48 -1.11260 -0.00022 0.00000 -0.05336 -0.05309 -1.16569 D49 -1.00172 -0.00397 0.00000 0.04649 0.04531 -0.95640 D50 1.10621 -0.00396 0.00000 0.04714 0.04596 1.15217 D51 -3.08993 -0.00400 0.00000 0.04258 0.04139 -3.04854 D52 0.93737 0.00409 0.00000 0.06175 0.06176 0.99914 D53 3.04531 0.00410 0.00000 0.06240 0.06241 3.10771 D54 -1.15084 0.00406 0.00000 0.05783 0.05784 -1.09300 D55 3.07030 -0.00005 0.00000 -0.04399 -0.04281 3.02749 D56 -1.10495 -0.00004 0.00000 -0.04334 -0.04217 -1.14712 D57 0.98209 -0.00008 0.00000 -0.04790 -0.04673 0.93535 Item Value Threshold Converged? Maximum Force 0.021050 0.000450 NO RMS Force 0.003270 0.000300 NO Maximum Displacement 0.483333 0.001800 NO RMS Displacement 0.080958 0.001200 NO Predicted change in Energy=-1.797240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057676 0.048653 0.017555 2 1 0 -0.016631 -0.084150 1.962711 3 6 0 2.652242 0.013990 0.931118 4 6 0 2.239765 0.667997 -0.377798 5 6 0 0.753431 1.216096 -0.241326 6 6 0 0.187163 -0.808729 1.147625 7 6 0 1.729847 -1.137391 1.314307 8 1 0 1.914802 -2.003292 0.674257 9 1 0 1.879298 -1.452051 2.345667 10 6 0 -0.710356 -2.033041 1.272488 11 1 0 -1.764690 -1.754415 1.267485 12 1 0 -0.530420 -2.727066 0.449521 13 1 0 -0.502271 -2.555527 2.206373 14 1 0 -0.849864 -0.207773 -0.685547 15 1 0 0.431018 1.763721 -1.121485 16 1 0 0.770954 1.879192 0.627736 17 1 0 2.852750 1.532424 -0.632743 18 1 0 2.297711 -0.036148 -1.210019 19 1 0 3.665924 -0.383902 0.822472 20 1 0 2.686719 0.762150 1.726993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.950116 0.000000 3 C 2.859976 2.862988 0.000000 4 C 2.412080 3.336920 1.520238 0.000000 5 C 1.444935 2.672342 2.534792 1.590041 0.000000 6 C 1.439482 1.109465 2.607750 2.953102 2.519873 7 C 2.506693 2.140078 1.524246 2.526393 2.985345 8 H 2.921028 3.012251 2.163151 2.889326 3.542815 9 H 3.379954 2.369041 2.178914 3.470130 3.883184 10 C 2.516803 2.180789 3.951448 4.326923 3.871847 11 H 2.779798 2.515717 4.769663 4.960917 4.176288 12 H 2.848630 3.088483 4.227843 4.459241 4.204054 13 H 3.430793 2.530400 4.263760 4.958609 4.668314 14 H 1.089801 2.778998 3.863616 3.226064 2.189815 15 H 2.116057 3.623159 3.494077 2.241706 1.085598 16 H 2.099958 2.501432 2.666508 2.153021 1.093285 17 H 3.330922 4.193214 2.188951 1.089945 2.158799 18 H 2.657438 3.927429 2.170869 1.091681 2.211625 19 H 3.834083 3.866679 1.094382 2.140343 3.489166 20 H 3.311036 2.842514 1.092862 2.153782 2.796059 6 7 8 9 10 6 C 0.000000 7 C 1.586089 0.000000 8 H 2.153090 1.092546 0.000000 9 H 2.170827 1.088600 1.760324 0.000000 10 C 1.523178 2.599717 2.692623 2.862791 0.000000 11 H 2.172192 3.548901 3.735307 3.812158 1.090539 12 H 2.163860 2.895467 2.559973 3.320809 1.091477 13 H 2.155822 2.790921 2.914547 2.628485 1.090152 14 H 2.190226 3.393894 3.565997 4.264365 2.680478 15 H 3.438870 4.004559 4.429074 4.945690 4.631333 16 H 2.799289 3.238925 4.047745 3.908567 4.232677 17 H 3.969391 3.489961 3.884492 4.327312 5.388707 18 H 3.257266 2.812015 2.750776 3.850033 4.381654 19 H 3.519656 2.134957 2.389732 2.579360 4.698298 20 H 3.008506 2.166603 3.058068 2.436673 4.422645 11 12 13 14 15 11 H 0.000000 12 H 1.771591 0.000000 13 H 1.765500 1.765431 0.000000 14 H 2.653930 2.781593 3.741119 0.000000 15 H 4.785980 4.853822 5.531869 2.391128 0.000000 16 H 4.476815 4.789880 4.876467 2.950794 1.785683 17 H 5.977870 5.546204 6.002340 4.091505 2.481360 18 H 5.059009 4.241867 5.085165 3.195583 2.594592 19 H 5.618532 4.820665 4.899488 4.764187 4.342335 20 H 5.134129 4.914930 4.626710 4.389591 3.768972 16 17 18 19 20 16 H 0.000000 17 H 2.458237 0.000000 18 H 3.062165 1.761173 0.000000 19 H 3.679724 2.539923 2.474663 0.000000 20 H 2.475136 2.487819 3.068329 1.757964 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254657 -1.210275 0.073276 2 1 0 -0.967641 -0.143205 -1.395045 3 6 0 1.231155 1.221293 -0.170241 4 6 0 1.827154 -0.044023 0.425481 5 6 0 1.148819 -1.310732 -0.255358 6 6 0 -1.037670 -0.058631 -0.291027 7 6 0 -0.277927 1.295950 0.030810 8 1 0 -0.512903 1.521962 1.073577 9 1 0 -0.732223 2.070444 -0.584677 10 6 0 -2.491742 -0.060589 0.162560 11 1 0 -3.011744 -0.957577 -0.175505 12 1 0 -2.554868 -0.011767 1.251115 13 1 0 -3.011727 0.806555 -0.245005 14 1 0 -0.719300 -2.012335 0.646402 15 1 0 1.590853 -2.245545 0.075178 16 1 0 1.308264 -1.179083 -1.328911 17 1 0 2.895880 -0.141123 0.234752 18 1 0 1.678714 -0.083131 1.506316 19 1 0 1.683048 2.088878 0.320433 20 1 0 1.482853 1.287971 -1.231632 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3090203 2.2262197 1.6185161 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7589483233 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.254657 -1.210275 0.073276 2 H 2 1.4430 1.100 -0.967641 -0.143205 -1.395045 3 C 3 1.9255 1.100 1.231155 1.221293 -0.170241 4 C 4 1.9255 1.100 1.827154 -0.044023 0.425481 5 C 5 1.9255 1.100 1.148819 -1.310732 -0.255358 6 C 6 1.9255 1.100 -1.037670 -0.058631 -0.291027 7 C 7 1.9255 1.100 -0.277927 1.295950 0.030810 8 H 8 1.4430 1.100 -0.512903 1.521962 1.073577 9 H 9 1.4430 1.100 -0.732223 2.070444 -0.584677 10 C 10 1.9255 1.100 -2.491742 -0.060589 0.162560 11 H 11 1.4430 1.100 -3.011744 -0.957577 -0.175505 12 H 12 1.4430 1.100 -2.554868 -0.011767 1.251115 13 H 13 1.4430 1.100 -3.011727 0.806555 -0.245005 14 H 14 1.4430 1.100 -0.719300 -2.012335 0.646402 15 H 15 1.4430 1.100 1.590853 -2.245545 0.075178 16 H 16 1.4430 1.100 1.308264 -1.179083 -1.328911 17 H 17 1.4430 1.100 2.895880 -0.141123 0.234752 18 H 18 1.4430 1.100 1.678714 -0.083131 1.506316 19 H 19 1.4430 1.100 1.683048 2.088878 0.320433 20 H 20 1.4430 1.100 1.482853 1.287971 -1.231632 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557404/Gau-18877.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.004662 0.001534 0.003405 Ang= -0.68 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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= 5721483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 405. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1367 904. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1359 900. Error on total polarization charges = 0.00955 SCF Done: E(RB3LYP) = -274.430218014 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.75187686D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 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=653394921. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 6.70D+01 3.32D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 5.16D+00 3.11D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.89D-02 3.24D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.35D-04 1.17D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.75D-07 3.76D-05. 30 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.57D-10 1.05D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.15D-13 3.37D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 333 with 63 vectors. Isotropic polarizability for W= 0.000000 100.43 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000935182 0.001432139 -0.001305486 2 1 0.000109544 -0.002109390 0.003710378 3 6 0.000441871 -0.000129503 0.000009085 4 6 0.000305793 -0.000046760 -0.000069093 5 6 -0.000205938 -0.001441016 -0.002237832 6 6 -0.001708762 0.004367082 0.002797793 7 6 -0.000218718 -0.001320686 -0.002698661 8 1 0.000104633 -0.000149325 0.000036759 9 1 0.000041154 0.000045903 0.000124563 10 6 0.000040086 -0.001107690 -0.000311020 11 1 0.000120508 0.000093052 -0.000058827 12 1 0.000005759 0.000010911 0.000054185 13 1 -0.000022462 0.000126858 0.000000446 14 1 0.000745725 -0.000810961 -0.000649119 15 1 0.000130125 0.000158691 -0.000302510 16 1 -0.000577675 0.000301991 0.000485577 17 1 0.000112948 -0.000014346 0.000325953 18 1 -0.000032938 0.000394388 -0.000148572 19 1 -0.000024845 0.000093306 0.000382492 20 1 -0.000301989 0.000105356 -0.000146109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004367082 RMS 0.001107728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002548944 RMS 0.000608520 Search for a saddle point. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 Eigenvalues --- -0.00442 0.00106 0.00151 0.00492 0.01353 Eigenvalues --- 0.01742 0.02445 0.02972 0.03256 0.03439 Eigenvalues --- 0.03738 0.03859 0.03933 0.04285 0.04509 Eigenvalues --- 0.04550 0.05083 0.05197 0.05527 0.05884 Eigenvalues --- 0.06647 0.06850 0.07327 0.08040 0.08851 Eigenvalues --- 0.09933 0.11558 0.12235 0.12577 0.14112 Eigenvalues --- 0.14627 0.16616 0.17650 0.19553 0.20399 Eigenvalues --- 0.22764 0.26230 0.26326 0.29370 0.29652 Eigenvalues --- 0.32142 0.32664 0.33200 0.33407 0.33542 Eigenvalues --- 0.33559 0.33693 0.33758 0.34230 0.34331 Eigenvalues --- 0.34541 0.34685 0.35056 0.36514 Eigenvectors required to have negative eigenvalues: D11 D6 D10 D4 D8 1 -0.35192 0.34525 -0.33186 0.32183 -0.25954 D3 D7 D1 D12 D5 1 0.25372 -0.23949 0.23030 -0.21705 0.20739 RFO step: Lambda0=6.258141534D-04 Lambda=-1.65579359D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07347925 RMS(Int)= 0.00306908 Iteration 2 RMS(Cart)= 0.00372135 RMS(Int)= 0.00110815 Iteration 3 RMS(Cart)= 0.00000922 RMS(Int)= 0.00110813 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73053 -0.00071 0.00000 0.00750 0.00714 2.73768 R2 2.72023 0.00255 0.00000 0.00523 0.00501 2.72524 R3 2.05943 0.00007 0.00000 0.00059 0.00059 2.06001 R4 2.09658 0.00133 0.00000 0.00329 0.00329 2.09988 R5 2.87283 0.00022 0.00000 0.00192 0.00215 2.87499 R6 2.88041 0.00047 0.00000 -0.00145 -0.00110 2.87931 R7 2.06808 -0.00010 0.00000 -0.00076 -0.00076 2.06732 R8 2.06521 -0.00004 0.00000 0.00094 0.00094 2.06615 R9 3.00474 -0.00004 0.00000 -0.02976 -0.03028 2.97446 R10 2.05970 -0.00002 0.00000 -0.00087 -0.00087 2.05883 R11 2.06298 -0.00015 0.00000 -0.00075 -0.00075 2.06223 R12 2.05148 0.00029 0.00000 0.00209 0.00209 2.05357 R13 2.06601 0.00056 0.00000 0.01292 0.01292 2.07893 R14 2.99727 0.00033 0.00000 -0.00661 -0.00612 2.99115 R15 2.87839 0.00060 0.00000 0.00618 0.00618 2.88457 R16 2.06461 0.00011 0.00000 0.00033 0.00033 2.06495 R17 2.05716 0.00011 0.00000 0.00133 0.00133 2.05849 R18 2.06082 -0.00010 0.00000 0.00017 0.00017 2.06099 R19 2.06259 -0.00004 0.00000 -0.00069 -0.00069 2.06190 R20 2.06009 -0.00006 0.00000 -0.00046 -0.00046 2.05963 A1 2.12517 0.00085 0.00000 0.01801 0.01377 2.13893 A2 2.07438 -0.00029 0.00000 -0.00141 0.00065 2.07502 A3 2.08286 -0.00058 0.00000 -0.01592 -0.01389 2.06897 A4 1.95759 -0.00010 0.00000 0.00097 -0.00203 1.95557 A5 1.89890 -0.00018 0.00000 0.00321 0.00413 1.90304 A6 1.91885 0.00028 0.00000 0.00158 0.00242 1.92127 A7 1.88688 0.00010 0.00000 0.00370 0.00484 1.89171 A8 1.93172 -0.00009 0.00000 -0.00651 -0.00586 1.92586 A9 1.86709 -0.00002 0.00000 -0.00292 -0.00338 1.86371 A10 1.90501 0.00056 0.00000 0.02282 0.01900 1.92401 A11 1.97141 -0.00005 0.00000 -0.01524 -0.01433 1.95708 A12 1.94387 -0.00022 0.00000 -0.00348 -0.00256 1.94130 A13 1.84669 -0.00003 0.00000 0.01732 0.01890 1.86559 A14 1.91494 -0.00035 0.00000 -0.02295 -0.02192 1.89302 A15 1.87904 0.00008 0.00000 0.00147 0.00090 1.87995 A16 1.83548 -0.00004 0.00000 0.08424 0.07931 1.91478 A17 1.96721 0.00064 0.00000 -0.00978 -0.01074 1.95647 A18 1.93544 -0.00082 0.00000 -0.06183 -0.06204 1.87340 A19 1.96267 -0.00024 0.00000 0.00998 0.01100 1.97366 A20 1.83622 0.00049 0.00000 0.00845 0.01055 1.84677 A21 1.92121 -0.00005 0.00000 -0.02679 -0.02860 1.89261 A22 1.72796 0.00220 0.00000 0.03847 0.03855 1.76651 A23 1.95127 -0.00135 0.00000 -0.00508 -0.00777 1.94350 A24 2.02961 0.00001 0.00000 -0.01037 -0.00889 2.02071 A25 1.80985 0.00014 0.00000 -0.00187 -0.00162 1.80823 A26 1.93530 -0.00107 0.00000 -0.01603 -0.01650 1.91880 A27 1.98007 0.00030 0.00000 -0.00011 0.00085 1.98092 A28 1.98848 0.00029 0.00000 -0.00769 -0.01024 1.97824 A29 1.92725 -0.00032 0.00000 0.00805 0.00836 1.93561 A30 1.95351 0.00011 0.00000 -0.00782 -0.00690 1.94661 A31 1.84141 0.00052 0.00000 0.01740 0.01811 1.85952 A32 1.86815 -0.00062 0.00000 -0.00727 -0.00651 1.86164 A33 1.87832 0.00003 0.00000 -0.00141 -0.00172 1.87661 A34 1.94329 -0.00017 0.00000 0.00011 0.00011 1.94341 A35 1.93066 0.00006 0.00000 -0.00015 -0.00015 1.93051 A36 1.92089 -0.00008 0.00000 -0.00167 -0.00167 1.91922 A37 1.89482 0.00005 0.00000 0.00046 0.00046 1.89527 A38 1.88696 0.00009 0.00000 0.00048 0.00048 1.88744 A39 1.88567 0.00004 0.00000 0.00083 0.00083 1.88650 D1 1.01262 -0.00025 0.00000 -0.15187 -0.15398 0.85863 D2 -3.12646 -0.00021 0.00000 -0.08862 -0.09013 3.06659 D3 -0.96356 -0.00042 0.00000 -0.17813 -0.17661 -1.14016 D4 -2.08635 0.00025 0.00000 -0.17030 -0.17208 -2.25843 D5 0.05776 0.00030 0.00000 -0.10706 -0.10823 -0.05048 D6 2.22066 0.00008 0.00000 -0.19656 -0.19470 2.02596 D7 1.10745 0.00016 0.00000 0.06151 0.06143 1.16888 D8 -0.79075 -0.00063 0.00000 0.04682 0.04726 -0.74349 D9 -3.10332 0.00031 0.00000 0.06256 0.06255 -3.04077 D10 -2.07697 -0.00034 0.00000 0.08039 0.07981 -1.99715 D11 2.30802 -0.00113 0.00000 0.06570 0.06564 2.37366 D12 -0.00455 -0.00019 0.00000 0.08143 0.08093 0.07638 D13 1.02973 -0.00020 0.00000 -0.03942 -0.04017 0.98956 D14 3.07877 0.00010 0.00000 -0.01215 -0.01292 3.06585 D15 -1.08726 0.00001 0.00000 -0.02370 -0.02369 -1.11095 D16 3.11630 -0.00025 0.00000 -0.03208 -0.03265 3.08364 D17 -1.11785 0.00005 0.00000 -0.00482 -0.00541 -1.12325 D18 0.99931 -0.00004 0.00000 -0.01637 -0.01618 0.98313 D19 -1.12752 -0.00022 0.00000 -0.03285 -0.03295 -1.16047 D20 0.92152 0.00008 0.00000 -0.00559 -0.00571 0.91582 D21 3.03868 -0.00001 0.00000 -0.01714 -0.01647 3.02220 D22 -0.78878 -0.00095 0.00000 -0.09623 -0.09568 -0.88446 D23 1.27963 -0.00032 0.00000 -0.07336 -0.07340 1.20623 D24 -2.91135 -0.00042 0.00000 -0.07485 -0.07450 -2.98585 D25 -2.88237 -0.00073 0.00000 -0.10323 -0.10277 -2.98514 D26 -0.81396 -0.00010 0.00000 -0.08037 -0.08049 -0.89445 D27 1.27824 -0.00020 0.00000 -0.08186 -0.08159 1.19665 D28 1.36124 -0.00072 0.00000 -0.09826 -0.09826 1.26298 D29 -2.85353 -0.00008 0.00000 -0.07540 -0.07598 -2.92951 D30 -0.76133 -0.00019 0.00000 -0.07688 -0.07708 -0.83841 D31 -1.07302 0.00090 0.00000 0.14444 0.14564 -0.92738 D32 3.06314 0.00029 0.00000 0.09425 0.09447 -3.12557 D33 0.97191 0.00018 0.00000 0.11594 0.11649 1.08841 D34 3.08387 0.00067 0.00000 0.13997 0.14066 -3.05865 D35 0.93685 0.00006 0.00000 0.08978 0.08950 1.02635 D36 -1.15438 -0.00005 0.00000 0.11147 0.11152 -1.04286 D37 1.06146 0.00077 0.00000 0.14019 0.14047 1.20194 D38 -1.08556 0.00015 0.00000 0.09000 0.08931 -0.99625 D39 3.10639 0.00004 0.00000 0.11168 0.11133 -3.06546 D40 0.61128 0.00092 0.00000 0.09951 0.09838 0.70967 D41 -1.50556 0.00078 0.00000 0.08208 0.08163 -1.42393 D42 2.78047 0.00079 0.00000 0.07887 0.07813 2.85860 D43 -1.23392 -0.00115 0.00000 0.05851 0.05819 -1.17574 D44 2.93242 -0.00129 0.00000 0.04108 0.04143 2.97385 D45 0.93526 -0.00128 0.00000 0.03787 0.03794 0.97320 D46 2.94831 -0.00011 0.00000 0.07925 0.07877 3.02708 D47 0.83147 -0.00024 0.00000 0.06182 0.06202 0.89348 D48 -1.16569 -0.00023 0.00000 0.05861 0.05852 -1.10717 D49 -0.95640 -0.00124 0.00000 0.00284 0.00221 -0.95419 D50 1.15217 -0.00124 0.00000 0.00340 0.00277 1.15494 D51 -3.04854 -0.00120 0.00000 0.00327 0.00264 -3.04590 D52 0.99914 0.00083 0.00000 0.03442 0.03437 1.03351 D53 3.10771 0.00083 0.00000 0.03498 0.03492 -3.14055 D54 -1.09300 0.00087 0.00000 0.03485 0.03480 -1.05820 D55 3.02749 0.00048 0.00000 0.02123 0.02191 3.04940 D56 -1.14712 0.00048 0.00000 0.02179 0.02247 -1.12465 D57 0.93535 0.00052 0.00000 0.02166 0.02234 0.95770 Item Value Threshold Converged? Maximum Force 0.002549 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.234758 0.001800 NO RMS Displacement 0.072957 0.001200 NO Predicted change in Energy=-7.280309D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076681 0.049407 0.032675 2 1 0 0.033989 -0.108713 2.007656 3 6 0 2.646518 0.015719 0.952986 4 6 0 2.276679 0.703168 -0.352855 5 6 0 0.773687 1.169209 -0.316175 6 6 0 0.193811 -0.808798 1.159648 7 6 0 1.732947 -1.165369 1.256250 8 1 0 1.907433 -1.983720 0.553471 9 1 0 1.901247 -1.553588 2.260016 10 6 0 -0.722134 -2.021127 1.305767 11 1 0 -1.771719 -1.725506 1.326894 12 1 0 -0.573285 -2.716887 0.478553 13 1 0 -0.498777 -2.546508 2.234203 14 1 0 -0.942869 -0.168836 -0.592170 15 1 0 0.455250 1.653541 -1.235382 16 1 0 0.706317 1.899860 0.503507 17 1 0 2.879519 1.592481 -0.533635 18 1 0 2.410035 0.033041 -1.203768 19 1 0 3.674531 -0.351999 0.883960 20 1 0 2.623221 0.735363 1.775792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.984389 0.000000 3 C 2.874704 2.820128 0.000000 4 C 2.472719 3.355715 1.521378 0.000000 5 C 1.448716 2.753258 2.539450 1.574015 0.000000 6 C 1.442134 1.111207 2.595826 2.985305 2.535118 7 C 2.499514 2.137193 1.523663 2.525133 2.973711 8 H 2.888173 3.023260 2.168783 2.859570 3.461593 9 H 3.382727 2.374448 2.174047 3.472894 3.914304 10 C 2.514853 2.172946 3.952343 4.377863 3.878971 11 H 2.774612 2.517546 4.763664 5.010942 4.190244 12 H 2.845664 3.083749 4.249630 4.528831 4.188994 13 H 3.429821 2.505596 4.254340 4.995640 4.682964 14 H 1.090111 2.777942 3.912195 3.344121 2.193878 15 H 2.112857 3.714875 3.503295 2.235993 1.086702 16 H 2.063721 2.597855 2.741605 2.152084 1.100122 17 H 3.382440 4.177231 2.179567 1.089484 2.158929 18 H 2.777196 3.997366 2.169750 1.091287 2.180902 19 H 3.867481 3.817778 1.093980 2.144081 3.488452 20 H 3.286102 2.733194 1.093361 2.156911 2.825831 6 7 8 9 10 6 C 0.000000 7 C 1.582850 0.000000 8 H 2.164346 1.092723 0.000000 9 H 2.163529 1.089305 1.759928 0.000000 10 C 1.526449 2.600422 2.735319 2.830426 0.000000 11 H 2.175231 3.549849 3.768424 3.793541 1.090627 12 H 2.166363 2.886300 2.587877 3.263462 1.091110 13 H 2.157309 2.800809 2.988551 2.597436 1.089911 14 H 2.184138 3.401430 3.567985 4.259284 2.661179 15 H 3.444943 3.973285 4.305636 4.959273 4.620265 16 H 2.833727 3.319069 4.065387 4.054563 4.249497 17 H 3.980751 3.481961 3.862120 4.319636 5.423418 18 H 3.347548 2.818923 2.721732 3.843704 4.508642 19 H 3.521375 2.137737 2.427833 2.545954 4.721713 20 H 2.943824 2.162243 3.065915 2.448472 4.360110 11 12 13 14 15 11 H 0.000000 12 H 1.771655 0.000000 13 H 1.765683 1.765471 0.000000 14 H 2.606343 2.788477 3.720071 0.000000 15 H 4.789844 4.805839 5.530696 2.385270 0.000000 16 H 4.467874 4.790861 4.921153 2.863533 1.774104 17 H 6.008712 5.614003 6.017063 4.209075 2.524531 18 H 5.194594 4.392324 5.189885 3.414201 2.539331 19 H 5.634213 4.878626 4.904644 4.851071 4.344833 20 H 5.056964 4.880421 4.552768 4.375136 3.822345 16 17 18 19 20 16 H 0.000000 17 H 2.427541 0.000000 18 H 3.049993 1.761064 0.000000 19 H 3.745118 2.534290 2.470995 0.000000 20 H 2.578620 2.476649 3.068628 1.755839 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279498 -1.217308 0.052750 2 1 0 -0.979679 -0.064579 -1.402847 3 6 0 1.225139 1.218996 -0.201043 4 6 0 1.869065 -0.035329 0.370462 5 6 0 1.146207 -1.319165 -0.183401 6 6 0 -1.041442 -0.042891 -0.293570 7 6 0 -0.267860 1.281795 0.096547 8 1 0 -0.446473 1.444000 1.162300 9 1 0 -0.749448 2.095540 -0.444264 10 6 0 -2.503056 -0.046209 0.146566 11 1 0 -3.025841 -0.930733 -0.219193 12 1 0 -2.576472 -0.023969 1.234976 13 1 0 -3.011581 0.834704 -0.244972 14 1 0 -0.794972 -2.050347 0.530949 15 1 0 1.560508 -2.244029 0.208904 16 1 0 1.300052 -1.303414 -1.272599 17 1 0 2.919614 -0.119653 0.094398 18 1 0 1.810012 -0.048458 1.460071 19 1 0 1.702465 2.098363 0.241297 20 1 0 1.400493 1.273242 -1.278886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392489 2.2063909 1.6015661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2399316345 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.279498 -1.217308 0.052750 2 H 2 1.4430 1.100 -0.979679 -0.064579 -1.402847 3 C 3 1.9255 1.100 1.225139 1.218996 -0.201043 4 C 4 1.9255 1.100 1.869065 -0.035329 0.370462 5 C 5 1.9255 1.100 1.146207 -1.319165 -0.183401 6 C 6 1.9255 1.100 -1.041442 -0.042891 -0.293570 7 C 7 1.9255 1.100 -0.267860 1.281795 0.096547 8 H 8 1.4430 1.100 -0.446473 1.444000 1.162300 9 H 9 1.4430 1.100 -0.749448 2.095540 -0.444264 10 C 10 1.9255 1.100 -2.503056 -0.046209 0.146566 11 H 11 1.4430 1.100 -3.025841 -0.930733 -0.219193 12 H 12 1.4430 1.100 -2.576472 -0.023969 1.234976 13 H 13 1.4430 1.100 -3.011581 0.834704 -0.244972 14 H 14 1.4430 1.100 -0.794972 -2.050347 0.530949 15 H 15 1.4430 1.100 1.560508 -2.244029 0.208904 16 H 16 1.4430 1.100 1.300052 -1.303414 -1.272599 17 H 17 1.4430 1.100 2.919614 -0.119653 0.094398 18 H 18 1.4430 1.100 1.810012 -0.048458 1.460071 19 H 19 1.4430 1.100 1.702465 2.098363 0.241297 20 H 20 1.4430 1.100 1.400493 1.273242 -1.278886 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.59D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557404/Gau-18877.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.000127 -0.003117 0.002401 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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= 5787963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1331 935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 3.40D-15 for 1335 1312. Error on total polarization charges = 0.00966 SCF Done: E(RB3LYP) = -274.431006047 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.71053336D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 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=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 6.66D+01 3.49D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.80D+00 3.37D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.55D-02 3.20D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.28D-04 1.05D-03. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.65D-07 3.67D-05. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.48D-10 1.04D-06. 5 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.09D-13 3.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 336 with 63 vectors. Isotropic polarizability for W= 0.000000 100.31 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911423 0.000757035 0.000140015 2 1 0.000149185 -0.000433992 0.000113294 3 6 0.000412773 -0.000673945 -0.000191913 4 6 -0.000071111 0.000269037 0.000474500 5 6 -0.000855284 -0.000994793 -0.001162758 6 6 0.000267782 0.000377414 0.001450321 7 6 -0.000516075 -0.000321542 -0.000125785 8 1 -0.000030042 0.000309957 -0.000085870 9 1 0.000112147 -0.000215022 -0.000112482 10 6 -0.000070438 -0.000120953 -0.000103791 11 1 0.000008593 0.000048896 -0.000041037 12 1 -0.000001163 -0.000051588 -0.000005193 13 1 0.000005210 0.000076113 0.000018495 14 1 0.000169656 0.000420574 -0.000157840 15 1 0.000110851 0.000001743 -0.000208815 16 1 -0.000618941 0.000278484 0.000160849 17 1 -0.000080415 0.000074450 0.000018458 18 1 0.000354519 0.000053249 -0.000140439 19 1 -0.000030520 0.000026781 0.000108476 20 1 -0.000228150 0.000118102 -0.000148487 ------------------------------------------------------------------- Cartesian Forces: Max 0.001450321 RMS 0.000400860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001119529 RMS 0.000237209 Search for a saddle point. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 Eigenvalues --- -0.00476 0.00142 0.00159 0.00467 0.01282 Eigenvalues --- 0.01619 0.02370 0.02910 0.03176 0.03374 Eigenvalues --- 0.03803 0.03871 0.03945 0.04237 0.04496 Eigenvalues --- 0.04519 0.04955 0.05317 0.05584 0.05911 Eigenvalues --- 0.06718 0.06886 0.07625 0.08033 0.09119 Eigenvalues --- 0.10043 0.11734 0.12266 0.12668 0.14481 Eigenvalues --- 0.14862 0.16696 0.17836 0.20233 0.20613 Eigenvalues --- 0.23521 0.25969 0.26345 0.28896 0.29256 Eigenvalues --- 0.31294 0.32634 0.32777 0.33240 0.33453 Eigenvalues --- 0.33514 0.33616 0.33751 0.34212 0.34263 Eigenvalues --- 0.34515 0.34616 0.34790 0.35949 Eigenvectors required to have negative eigenvalues: D6 D11 D10 D4 D3 1 0.35276 -0.33532 -0.33437 0.33121 0.26298 D8 D7 D1 D5 D12 1 -0.24578 -0.24483 0.24143 0.21915 -0.21503 RFO step: Lambda0=1.702732862D-06 Lambda=-4.61789040D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05861055 RMS(Int)= 0.00155879 Iteration 2 RMS(Cart)= 0.00206138 RMS(Int)= 0.00047365 Iteration 3 RMS(Cart)= 0.00000121 RMS(Int)= 0.00047364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73768 -0.00112 0.00000 -0.00434 -0.00421 2.73346 R2 2.72524 0.00086 0.00000 0.00459 0.00452 2.72976 R3 2.06001 -0.00013 0.00000 -0.00026 -0.00026 2.05975 R4 2.09988 -0.00021 0.00000 -0.00832 -0.00832 2.09155 R5 2.87499 0.00027 0.00000 0.00171 0.00181 2.87680 R6 2.87931 0.00013 0.00000 -0.00285 -0.00299 2.87631 R7 2.06732 -0.00004 0.00000 -0.00012 -0.00012 2.06721 R8 2.06615 -0.00003 0.00000 0.00047 0.00047 2.06662 R9 2.97446 0.00021 0.00000 -0.00295 -0.00285 2.97160 R10 2.05883 0.00001 0.00000 -0.00033 -0.00033 2.05850 R11 2.06223 0.00012 0.00000 0.00054 0.00054 2.06277 R12 2.05357 0.00014 0.00000 0.00074 0.00074 2.05431 R13 2.07893 0.00035 0.00000 0.00603 0.00603 2.08496 R14 2.99115 -0.00024 0.00000 0.00562 0.00552 2.99668 R15 2.88457 0.00006 0.00000 0.00000 0.00000 2.88457 R16 2.06495 -0.00018 0.00000 -0.00150 -0.00150 2.06345 R17 2.05849 -0.00001 0.00000 0.00054 0.00054 2.05903 R18 2.06099 0.00001 0.00000 0.00023 0.00023 2.06122 R19 2.06190 0.00004 0.00000 0.00033 0.00033 2.06223 R20 2.05963 -0.00003 0.00000 -0.00009 -0.00009 2.05954 A1 2.13893 0.00060 0.00000 0.00659 0.00506 2.14399 A2 2.07502 -0.00077 0.00000 -0.00764 -0.00687 2.06815 A3 2.06897 0.00017 0.00000 0.00097 0.00172 2.07070 A4 1.95557 0.00005 0.00000 -0.00011 -0.00165 1.95392 A5 1.90304 -0.00008 0.00000 -0.00255 -0.00201 1.90103 A6 1.92127 -0.00001 0.00000 0.00241 0.00279 1.92405 A7 1.89171 0.00010 0.00000 0.00405 0.00467 1.89639 A8 1.92586 -0.00011 0.00000 -0.00411 -0.00379 1.92206 A9 1.86371 0.00005 0.00000 0.00036 0.00013 1.86384 A10 1.92401 0.00026 0.00000 0.01609 0.01457 1.93858 A11 1.95708 0.00014 0.00000 -0.00229 -0.00198 1.95511 A12 1.94130 -0.00030 0.00000 -0.00518 -0.00473 1.93657 A13 1.86559 -0.00014 0.00000 0.00315 0.00377 1.86936 A14 1.89302 0.00006 0.00000 -0.01037 -0.01004 1.88298 A15 1.87995 -0.00002 0.00000 -0.00180 -0.00204 1.87790 A16 1.91478 -0.00023 0.00000 0.02735 0.02576 1.94055 A17 1.95647 0.00037 0.00000 0.00021 0.00056 1.95703 A18 1.87340 -0.00045 0.00000 -0.02393 -0.02366 1.84973 A19 1.97366 0.00003 0.00000 -0.00413 -0.00358 1.97008 A20 1.84677 0.00036 0.00000 0.00765 0.00797 1.85474 A21 1.89261 -0.00010 0.00000 -0.00873 -0.00901 1.88360 A22 1.76651 0.00032 0.00000 0.03721 0.03728 1.80379 A23 1.94350 -0.00025 0.00000 -0.02876 -0.03027 1.91323 A24 2.02071 -0.00011 0.00000 -0.00512 -0.00474 2.01597 A25 1.80823 0.00006 0.00000 -0.00607 -0.00568 1.80255 A26 1.91880 -0.00014 0.00000 0.00538 0.00499 1.92379 A27 1.98092 0.00015 0.00000 0.00254 0.00289 1.98381 A28 1.97824 -0.00018 0.00000 -0.01409 -0.01603 1.96220 A29 1.93561 -0.00012 0.00000 0.00409 0.00452 1.94014 A30 1.94661 0.00015 0.00000 0.00319 0.00370 1.95031 A31 1.85952 0.00019 0.00000 0.01311 0.01367 1.87319 A32 1.86164 -0.00000 0.00000 -0.00771 -0.00704 1.85460 A33 1.87661 -0.00002 0.00000 0.00213 0.00185 1.87846 A34 1.94341 -0.00008 0.00000 -0.00205 -0.00205 1.94135 A35 1.93051 0.00007 0.00000 0.00306 0.00307 1.93358 A36 1.91922 -0.00007 0.00000 -0.00063 -0.00064 1.91858 A37 1.89527 0.00001 0.00000 -0.00008 -0.00008 1.89520 A38 1.88744 0.00006 0.00000 -0.00076 -0.00076 1.88668 A39 1.88650 0.00002 0.00000 0.00045 0.00045 1.88695 D1 0.85863 -0.00029 0.00000 -0.04386 -0.04446 0.81417 D2 3.06659 -0.00015 0.00000 -0.02806 -0.02845 3.03814 D3 -1.14016 -0.00035 0.00000 -0.05388 -0.05380 -1.19397 D4 -2.25843 -0.00026 0.00000 -0.04013 -0.04050 -2.29893 D5 -0.05048 -0.00012 0.00000 -0.02433 -0.02449 -0.07497 D6 2.02596 -0.00032 0.00000 -0.05015 -0.04984 1.97611 D7 1.16888 -0.00010 0.00000 -0.05030 -0.05053 1.11835 D8 -0.74349 -0.00024 0.00000 -0.05146 -0.05079 -0.79427 D9 -3.04077 -0.00011 0.00000 -0.02172 -0.02168 -3.06245 D10 -1.99715 -0.00014 0.00000 -0.05414 -0.05462 -2.05177 D11 2.37366 -0.00028 0.00000 -0.05530 -0.05487 2.31879 D12 0.07638 -0.00016 0.00000 -0.02556 -0.02576 0.05062 D13 0.98956 -0.00016 0.00000 -0.04052 -0.04099 0.94857 D14 3.06585 -0.00007 0.00000 -0.02727 -0.02766 3.03818 D15 -1.11095 -0.00022 0.00000 -0.03481 -0.03493 -1.14588 D16 3.08364 -0.00006 0.00000 -0.03722 -0.03753 3.04611 D17 -1.12325 0.00003 0.00000 -0.02397 -0.02420 -1.14746 D18 0.98313 -0.00012 0.00000 -0.03152 -0.03147 0.95166 D19 -1.16047 -0.00005 0.00000 -0.03690 -0.03696 -1.19743 D20 0.91582 0.00004 0.00000 -0.02365 -0.02363 0.89218 D21 3.02220 -0.00011 0.00000 -0.03119 -0.03090 2.99130 D22 -0.88446 -0.00016 0.00000 -0.06765 -0.06727 -0.95173 D23 1.20623 -0.00013 0.00000 -0.05752 -0.05752 1.14871 D24 -2.98585 -0.00013 0.00000 -0.04995 -0.04960 -3.03545 D25 -2.98514 -0.00015 0.00000 -0.06710 -0.06684 -3.05198 D26 -0.89445 -0.00012 0.00000 -0.05697 -0.05709 -0.95154 D27 1.19665 -0.00013 0.00000 -0.04940 -0.04917 1.14748 D28 1.26298 -0.00021 0.00000 -0.06760 -0.06758 1.19540 D29 -2.92951 -0.00018 0.00000 -0.05747 -0.05783 -2.98735 D30 -0.83841 -0.00019 0.00000 -0.04990 -0.04991 -0.88832 D31 -0.92738 0.00056 0.00000 0.09511 0.09527 -0.83211 D32 -3.12557 0.00023 0.00000 0.07644 0.07661 -3.04896 D33 1.08841 0.00011 0.00000 0.08449 0.08451 1.17292 D34 -3.05865 0.00032 0.00000 0.08644 0.08652 -2.97213 D35 1.02635 -0.00001 0.00000 0.06777 0.06786 1.09421 D36 -1.04286 -0.00013 0.00000 0.07582 0.07577 -0.96710 D37 1.20194 0.00039 0.00000 0.09208 0.09197 1.29391 D38 -0.99625 0.00006 0.00000 0.07341 0.07331 -0.92294 D39 -3.06546 -0.00006 0.00000 0.08146 0.08121 -2.98425 D40 0.70967 0.00012 0.00000 0.10773 0.10713 0.81680 D41 -1.42393 0.00025 0.00000 0.10224 0.10206 -1.32187 D42 2.85860 0.00019 0.00000 0.09728 0.09689 2.95549 D43 -1.17574 -0.00018 0.00000 0.07928 0.07909 -1.09665 D44 2.97385 -0.00005 0.00000 0.07379 0.07402 3.04787 D45 0.97320 -0.00011 0.00000 0.06883 0.06884 1.04204 D46 3.02708 -0.00013 0.00000 0.07531 0.07516 3.10224 D47 0.89348 0.00000 0.00000 0.06982 0.07009 0.96357 D48 -1.10717 -0.00006 0.00000 0.06486 0.06491 -1.04225 D49 -0.95419 -0.00018 0.00000 -0.02929 -0.02969 -0.98388 D50 1.15494 -0.00018 0.00000 -0.02868 -0.02908 1.12586 D51 -3.04590 -0.00015 0.00000 -0.02660 -0.02700 -3.07290 D52 1.03351 0.00007 0.00000 0.01845 0.01841 1.05192 D53 -3.14055 0.00007 0.00000 0.01905 0.01902 -3.12153 D54 -1.05820 0.00010 0.00000 0.02113 0.02110 -1.03710 D55 3.04940 0.00015 0.00000 0.01593 0.01636 3.06577 D56 -1.12465 0.00015 0.00000 0.01654 0.01697 -1.10768 D57 0.95770 0.00018 0.00000 0.01861 0.01905 0.97674 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.207132 0.001800 NO RMS Displacement 0.058633 0.001200 NO Predicted change in Energy=-2.750758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069613 0.027117 0.020821 2 1 0 0.092852 -0.105719 2.022303 3 6 0 2.640327 0.009241 0.967484 4 6 0 2.293574 0.738645 -0.322956 5 6 0 0.773709 1.140898 -0.354181 6 6 0 0.197308 -0.805169 1.170910 7 6 0 1.734993 -1.191368 1.203351 8 1 0 1.893384 -1.959741 0.443862 9 1 0 1.914578 -1.647349 2.176510 10 6 0 -0.737931 -1.998155 1.350236 11 1 0 -1.779985 -1.679457 1.398079 12 1 0 -0.627624 -2.704135 0.525418 13 1 0 -0.500629 -2.520141 2.277068 14 1 0 -0.928676 -0.209195 -0.607037 15 1 0 0.472621 1.581894 -1.301091 16 1 0 0.639247 1.902250 0.432938 17 1 0 2.870109 1.655231 -0.441583 18 1 0 2.491746 0.109285 -1.192532 19 1 0 3.675762 -0.339071 0.910835 20 1 0 2.583966 0.695678 1.816958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.012454 0.000000 3 C 2.870586 2.759617 0.000000 4 C 2.491808 3.325112 1.522335 0.000000 5 C 1.446487 2.768627 2.551806 1.572505 0.000000 6 C 1.444525 1.106802 2.583213 3.001554 2.538763 7 C 2.477839 2.132122 1.522079 2.523207 2.964698 8 H 2.824877 3.028332 2.170022 2.833628 3.391830 9 H 3.374588 2.391462 2.175487 3.476195 3.934501 10 C 2.513110 2.173290 3.948261 4.413578 3.878627 11 H 2.781117 2.524644 4.751450 5.040145 4.188815 12 H 2.832972 3.084074 4.270519 4.594112 4.185893 13 H 3.430007 2.499312 4.240093 5.018703 4.685149 14 H 1.089972 2.822704 3.906996 3.370756 2.187419 15 H 2.111587 3.746626 3.509789 2.232417 1.087092 16 H 2.046569 2.618505 2.805984 2.159202 1.103311 17 H 3.392128 4.109116 2.178888 1.089309 2.160340 18 H 2.835407 4.016974 2.167431 1.091571 2.172258 19 H 3.867047 3.758598 1.093918 2.143398 3.494637 20 H 3.273311 2.624891 1.093608 2.159955 2.861660 6 7 8 9 10 6 C 0.000000 7 C 1.585773 0.000000 8 H 2.176766 1.091930 0.000000 9 H 2.160906 1.089590 1.760712 0.000000 10 C 1.526449 2.605347 2.783309 2.800285 0.000000 11 H 2.173861 3.554043 3.805618 3.775815 1.090749 12 H 2.168696 2.886177 2.629877 3.210248 1.091283 13 H 2.156810 2.813630 3.066919 2.570040 1.089862 14 H 2.187264 3.367091 3.483220 4.230900 2.658511 15 H 3.447413 3.944210 4.196023 4.959935 4.616462 16 H 2.840780 3.371152 4.060537 4.155258 4.236888 17 H 3.974615 3.478135 3.847860 4.321398 5.438363 18 H 3.418557 2.829245 2.704939 3.843088 4.619284 19 H 3.519166 2.139757 2.453877 2.532843 4.735644 20 H 2.892414 2.158289 3.068151 2.463155 4.302275 11 12 13 14 15 11 H 0.000000 12 H 1.771846 0.000000 13 H 1.765254 1.765859 0.000000 14 H 2.628097 2.756413 3.720452 0.000000 15 H 4.795432 4.787141 5.529659 2.377676 0.000000 16 H 4.428635 4.778315 4.925208 2.828097 1.771229 17 H 6.010647 5.672151 6.015536 4.234882 2.547956 18 H 5.306463 4.538408 5.282643 3.484755 2.501444 19 H 5.639080 4.925567 4.905701 4.849913 4.340834 20 H 4.986060 4.851919 4.479724 4.362706 3.868513 16 17 18 19 20 16 H 0.000000 17 H 2.408849 0.000000 18 H 3.047725 1.759838 0.000000 19 H 3.804252 2.540739 2.455010 0.000000 20 H 2.674558 2.470553 3.067474 1.756071 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285368 -1.208819 0.072096 2 1 0 -0.952744 -0.010776 -1.400749 3 6 0 1.212261 1.223223 -0.215216 4 6 0 1.896591 -0.029803 0.313106 5 6 0 1.138765 -1.326743 -0.152103 6 6 0 -1.042125 -0.035310 -0.297835 7 6 0 -0.262220 1.267357 0.159858 8 1 0 -0.391550 1.361115 1.240040 9 1 0 -0.772701 2.108710 -0.307839 10 6 0 -2.512393 -0.045007 0.112364 11 1 0 -3.028032 -0.919459 -0.286614 12 1 0 -2.611227 -0.048713 1.199156 13 1 0 -3.010628 0.845632 -0.270158 14 1 0 -0.804059 -2.031069 0.564948 15 1 0 1.548125 -2.234659 0.283653 16 1 0 1.270207 -1.385947 -1.245955 17 1 0 2.923374 -0.114380 -0.040670 18 1 0 1.922500 -0.029878 1.404369 19 1 0 1.707227 2.102583 0.207147 20 1 0 1.326443 1.287454 -1.300949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3701775 2.1961243 1.5956855 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1455827922 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.285368 -1.208819 0.072096 2 H 2 1.4430 1.100 -0.952744 -0.010776 -1.400749 3 C 3 1.9255 1.100 1.212261 1.223223 -0.215216 4 C 4 1.9255 1.100 1.896591 -0.029803 0.313106 5 C 5 1.9255 1.100 1.138765 -1.326743 -0.152103 6 C 6 1.9255 1.100 -1.042125 -0.035310 -0.297835 7 C 7 1.9255 1.100 -0.262220 1.267357 0.159858 8 H 8 1.4430 1.100 -0.391550 1.361115 1.240040 9 H 9 1.4430 1.100 -0.772701 2.108710 -0.307839 10 C 10 1.9255 1.100 -2.512393 -0.045007 0.112364 11 H 11 1.4430 1.100 -3.028032 -0.919459 -0.286614 12 H 12 1.4430 1.100 -2.611227 -0.048713 1.199156 13 H 13 1.4430 1.100 -3.010628 0.845632 -0.270158 14 H 14 1.4430 1.100 -0.804059 -2.031069 0.564948 15 H 15 1.4430 1.100 1.548125 -2.234659 0.283653 16 H 16 1.4430 1.100 1.270207 -1.385947 -1.245955 17 H 17 1.4430 1.100 2.923374 -0.114380 -0.040670 18 H 18 1.4430 1.100 1.922500 -0.029878 1.404369 19 H 19 1.4430 1.100 1.707227 2.102583 0.207147 20 H 20 1.4430 1.100 1.326443 1.287454 -1.300949 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.53D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557404/Gau-18877.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.001271 -0.002489 0.000390 Ang= -0.32 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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= 5804643. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1384. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1042 248. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 4.71D-15 for 1214 1208. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.431280456 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.77877701D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 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=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 6.77D+01 3.62D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.88D+00 3.47D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.54D-02 2.93D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.25D-04 9.49D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.60D-07 3.69D-05. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.45D-10 1.12D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.08D-13 3.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 334 with 63 vectors. Isotropic polarizability for W= 0.000000 100.33 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251044 0.000334408 0.000301305 2 1 -0.000053708 0.000126222 -0.000089120 3 6 0.000231831 -0.000167590 -0.000169276 4 6 0.000046290 0.000304646 0.000203497 5 6 -0.000093859 -0.000117356 -0.000264142 6 6 -0.000244142 -0.000240578 0.000003398 7 6 -0.000092978 -0.000050016 0.000223871 8 1 0.000015000 0.000028811 -0.000099652 9 1 -0.000024050 -0.000083764 -0.000008878 10 6 -0.000020782 -0.000015552 0.000053791 11 1 0.000005378 0.000001247 -0.000050679 12 1 0.000053877 0.000013298 0.000001971 13 1 0.000000786 0.000001453 0.000013276 14 1 0.000053359 -0.000069452 -0.000024710 15 1 -0.000011537 -0.000106301 -0.000070724 16 1 -0.000019508 -0.000011584 -0.000009609 17 1 0.000003820 0.000028511 0.000073192 18 1 0.000006819 0.000028370 0.000044193 19 1 -0.000018674 -0.000023438 -0.000004931 20 1 -0.000088968 0.000018663 -0.000126772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334408 RMS 0.000122339 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194734 RMS 0.000057559 Search for a saddle point. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 Eigenvalues --- -0.00486 0.00163 0.00191 0.00472 0.01248 Eigenvalues --- 0.01670 0.02437 0.02897 0.03161 0.03331 Eigenvalues --- 0.03819 0.03883 0.03944 0.04234 0.04492 Eigenvalues --- 0.04522 0.04964 0.05317 0.05615 0.05897 Eigenvalues --- 0.06684 0.06846 0.07730 0.07939 0.09152 Eigenvalues --- 0.10067 0.11615 0.12268 0.12700 0.14416 Eigenvalues --- 0.14893 0.16591 0.17821 0.20116 0.20705 Eigenvalues --- 0.23714 0.25889 0.26353 0.28898 0.29683 Eigenvalues --- 0.31293 0.32658 0.32693 0.33324 0.33390 Eigenvalues --- 0.33531 0.33582 0.33739 0.34195 0.34260 Eigenvalues --- 0.34505 0.34612 0.34709 0.35925 Eigenvectors required to have negative eigenvalues: D6 D10 D4 D11 D3 1 -0.35072 0.33759 -0.33450 0.33202 -0.26282 D7 D1 D8 D12 D5 1 0.24964 -0.24660 0.24407 0.22032 -0.21844 RFO step: Lambda0=4.447393947D-08 Lambda=-2.68680308D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01364720 RMS(Int)= 0.00008539 Iteration 2 RMS(Cart)= 0.00011436 RMS(Int)= 0.00002446 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73346 -0.00011 0.00000 -0.00059 -0.00059 2.73287 R2 2.72976 -0.00001 0.00000 -0.00014 -0.00014 2.72962 R3 2.05975 -0.00002 0.00000 0.00002 0.00002 2.05977 R4 2.09155 0.00002 0.00000 -0.00104 -0.00104 2.09051 R5 2.87680 -0.00004 0.00000 0.00046 0.00046 2.87726 R6 2.87631 0.00017 0.00000 -0.00003 -0.00003 2.87628 R7 2.06721 -0.00000 0.00000 -0.00009 -0.00009 2.06711 R8 2.06662 -0.00009 0.00000 -0.00024 -0.00024 2.06638 R9 2.97160 -0.00001 0.00000 -0.00087 -0.00087 2.97073 R10 2.05850 0.00002 0.00000 -0.00010 -0.00010 2.05839 R11 2.06277 -0.00004 0.00000 -0.00001 -0.00001 2.06276 R12 2.05431 0.00002 0.00000 0.00011 0.00011 2.05442 R13 2.08496 -0.00001 0.00000 0.00101 0.00101 2.08597 R14 2.99668 0.00007 0.00000 0.00173 0.00173 2.99841 R15 2.88457 -0.00003 0.00000 -0.00056 -0.00056 2.88401 R16 2.06345 0.00006 0.00000 0.00009 0.00009 2.06354 R17 2.05903 0.00002 0.00000 0.00014 0.00014 2.05917 R18 2.06122 -0.00001 0.00000 -0.00002 -0.00002 2.06120 R19 2.06223 -0.00001 0.00000 0.00002 0.00002 2.06225 R20 2.05954 0.00002 0.00000 0.00004 0.00004 2.05958 A1 2.14399 0.00019 0.00000 0.00198 0.00190 2.14589 A2 2.06815 -0.00006 0.00000 -0.00114 -0.00111 2.06705 A3 2.07070 -0.00013 0.00000 -0.00088 -0.00085 2.06985 A4 1.95392 0.00007 0.00000 0.00140 0.00132 1.95524 A5 1.90103 -0.00001 0.00000 -0.00066 -0.00063 1.90040 A6 1.92405 -0.00009 0.00000 -0.00114 -0.00112 1.92293 A7 1.89639 0.00001 0.00000 0.00073 0.00076 1.89715 A8 1.92206 -0.00003 0.00000 -0.00116 -0.00114 1.92092 A9 1.86384 0.00005 0.00000 0.00083 0.00082 1.86466 A10 1.93858 0.00003 0.00000 0.00372 0.00362 1.94220 A11 1.95511 0.00004 0.00000 -0.00134 -0.00132 1.95379 A12 1.93657 -0.00008 0.00000 -0.00107 -0.00104 1.93554 A13 1.86936 0.00002 0.00000 0.00158 0.00162 1.87097 A14 1.88298 -0.00004 0.00000 -0.00332 -0.00330 1.87968 A15 1.87790 0.00002 0.00000 0.00034 0.00032 1.87822 A16 1.94055 -0.00002 0.00000 0.00621 0.00612 1.94667 A17 1.95703 0.00003 0.00000 -0.00112 -0.00110 1.95593 A18 1.84973 -0.00007 0.00000 -0.00465 -0.00463 1.84510 A19 1.97008 0.00001 0.00000 -0.00060 -0.00056 1.96952 A20 1.85474 0.00003 0.00000 0.00073 0.00074 1.85549 A21 1.88360 0.00003 0.00000 -0.00102 -0.00103 1.88257 A22 1.80379 -0.00008 0.00000 0.00455 0.00455 1.80835 A23 1.91323 -0.00011 0.00000 -0.00747 -0.00754 1.90570 A24 2.01597 0.00015 0.00000 0.00111 0.00113 2.01710 A25 1.80255 0.00009 0.00000 0.00022 0.00023 1.80278 A26 1.92379 -0.00000 0.00000 0.00174 0.00172 1.92551 A27 1.98381 -0.00006 0.00000 0.00033 0.00036 1.98416 A28 1.96220 -0.00002 0.00000 -0.00251 -0.00259 1.95962 A29 1.94014 -0.00004 0.00000 0.00009 0.00011 1.94025 A30 1.95031 0.00006 0.00000 0.00148 0.00150 1.95181 A31 1.87319 0.00000 0.00000 0.00194 0.00196 1.87515 A32 1.85460 0.00000 0.00000 -0.00114 -0.00111 1.85350 A33 1.87846 -0.00000 0.00000 0.00021 0.00020 1.87866 A34 1.94135 0.00000 0.00000 0.00003 0.00003 1.94138 A35 1.93358 -0.00006 0.00000 -0.00016 -0.00016 1.93341 A36 1.91858 -0.00000 0.00000 -0.00023 -0.00023 1.91836 A37 1.89520 0.00003 0.00000 0.00006 0.00006 1.89526 A38 1.88668 0.00002 0.00000 0.00029 0.00029 1.88696 A39 1.88695 0.00002 0.00000 0.00003 0.00003 1.88698 D1 0.81417 -0.00003 0.00000 -0.01035 -0.01038 0.80379 D2 3.03814 -0.00001 0.00000 -0.00703 -0.00705 3.03108 D3 -1.19397 -0.00001 0.00000 -0.01168 -0.01168 -1.20565 D4 -2.29893 -0.00000 0.00000 -0.00824 -0.00826 -2.30720 D5 -0.07497 0.00002 0.00000 -0.00493 -0.00494 -0.07991 D6 1.97611 0.00002 0.00000 -0.00958 -0.00957 1.96655 D7 1.11835 -0.00000 0.00000 -0.01125 -0.01126 1.10710 D8 -0.79427 -0.00003 0.00000 -0.01077 -0.01075 -0.80502 D9 -3.06245 0.00002 0.00000 -0.00532 -0.00531 -3.06776 D10 -2.05177 -0.00003 0.00000 -0.01336 -0.01338 -2.06515 D11 2.31879 -0.00005 0.00000 -0.01288 -0.01287 2.30592 D12 0.05062 -0.00000 0.00000 -0.00743 -0.00744 0.04318 D13 0.94857 -0.00012 0.00000 -0.01490 -0.01492 0.93364 D14 3.03818 -0.00004 0.00000 -0.01125 -0.01127 3.02691 D15 -1.14588 -0.00004 0.00000 -0.01247 -0.01247 -1.15836 D16 3.04611 -0.00007 0.00000 -0.01354 -0.01356 3.03255 D17 -1.14746 0.00001 0.00000 -0.00989 -0.00991 -1.15737 D18 0.95166 0.00001 0.00000 -0.01111 -0.01111 0.94055 D19 -1.19743 -0.00007 0.00000 -0.01358 -0.01358 -1.21101 D20 0.89218 0.00001 0.00000 -0.00993 -0.00993 0.88226 D21 2.99130 0.00001 0.00000 -0.01114 -0.01113 2.98017 D22 -0.95173 0.00006 0.00000 -0.00995 -0.00993 -0.96165 D23 1.14871 0.00002 0.00000 -0.00912 -0.00912 1.13959 D24 -3.03545 0.00003 0.00000 -0.00779 -0.00777 -3.04322 D25 -3.05198 0.00002 0.00000 -0.01049 -0.01047 -3.06245 D26 -0.95154 -0.00002 0.00000 -0.00966 -0.00967 -0.96121 D27 1.14748 -0.00001 0.00000 -0.00832 -0.00831 1.13917 D28 1.19540 -0.00003 0.00000 -0.01126 -0.01126 1.18414 D29 -2.98735 -0.00007 0.00000 -0.01044 -0.01046 -2.99780 D30 -0.88832 -0.00006 0.00000 -0.00910 -0.00910 -0.89743 D31 -0.83211 0.00017 0.00000 0.02489 0.02490 -0.80721 D32 -3.04896 0.00014 0.00000 0.02180 0.02181 -3.02716 D33 1.17292 0.00009 0.00000 0.02291 0.02291 1.19582 D34 -2.97213 0.00008 0.00000 0.02324 0.02325 -2.94888 D35 1.09421 0.00005 0.00000 0.02015 0.02015 1.11436 D36 -0.96710 -0.00000 0.00000 0.02126 0.02125 -0.94584 D37 1.29391 0.00007 0.00000 0.02370 0.02370 1.31760 D38 -0.92294 0.00004 0.00000 0.02060 0.02060 -0.90234 D39 -2.98425 -0.00002 0.00000 0.02172 0.02170 -2.96255 D40 0.81680 -0.00008 0.00000 0.02085 0.02082 0.83763 D41 -1.32187 -0.00001 0.00000 0.02099 0.02098 -1.30089 D42 2.95549 -0.00002 0.00000 0.02039 0.02037 2.97586 D43 -1.09665 0.00001 0.00000 0.01844 0.01843 -1.07821 D44 3.04787 0.00008 0.00000 0.01858 0.01859 3.06645 D45 1.04204 0.00008 0.00000 0.01798 0.01798 1.06002 D46 3.10224 -0.00001 0.00000 0.01603 0.01603 3.11827 D47 0.96357 0.00005 0.00000 0.01617 0.01618 0.97975 D48 -1.04225 0.00005 0.00000 0.01557 0.01557 -1.02668 D49 -0.98388 0.00000 0.00000 0.00242 0.00240 -0.98148 D50 1.12586 -0.00000 0.00000 0.00240 0.00238 1.12824 D51 -3.07290 -0.00002 0.00000 0.00219 0.00217 -3.07073 D52 1.05192 -0.00001 0.00000 0.01025 0.01025 1.06217 D53 -3.12153 -0.00001 0.00000 0.01023 0.01023 -3.11130 D54 -1.03710 -0.00003 0.00000 0.01002 0.01002 -1.02708 D55 3.06577 0.00007 0.00000 0.01187 0.01189 3.07766 D56 -1.10768 0.00007 0.00000 0.01185 0.01187 -1.09581 D57 0.97674 0.00005 0.00000 0.01164 0.01167 0.98841 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.047957 0.001800 NO RMS Displacement 0.013650 0.001200 NO Predicted change in Energy=-1.357186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067803 0.022249 0.018658 2 1 0 0.103646 -0.102871 2.022964 3 6 0 2.639869 0.005895 0.968785 4 6 0 2.297063 0.748649 -0.315366 5 6 0 0.773937 1.134982 -0.361765 6 6 0 0.197205 -0.804676 1.172959 7 6 0 1.734472 -1.197165 1.191452 8 1 0 1.888153 -1.954492 0.419926 9 1 0 1.916380 -1.667980 2.157170 10 6 0 -0.741302 -1.993335 1.361216 11 1 0 -1.782442 -1.671321 1.406446 12 1 0 -0.632790 -2.705815 0.541750 13 1 0 -0.505302 -2.508875 2.292006 14 1 0 -0.924554 -0.219213 -0.610417 15 1 0 0.476412 1.565004 -1.314897 16 1 0 0.624936 1.902653 0.417309 17 1 0 2.866662 1.671614 -0.416206 18 1 0 2.509785 0.131922 -1.190533 19 1 0 3.675814 -0.340651 0.911575 20 1 0 2.579577 0.684164 1.824364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.015513 0.000000 3 C 2.869582 2.748737 0.000000 4 C 2.496361 3.317220 1.522578 0.000000 5 C 1.446175 2.769206 2.554781 1.572043 0.000000 6 C 1.444453 1.106251 2.581729 3.006215 2.539738 7 C 2.471965 2.132718 1.522064 2.524520 2.962097 8 H 2.809677 3.030297 2.170124 2.831048 3.375999 9 H 3.371512 2.398663 2.176592 3.478283 3.937869 10 C 2.513691 2.173868 3.947562 4.422789 3.879559 11 H 2.781029 2.529320 4.749888 5.046112 4.187717 12 H 2.834638 3.084096 4.271537 4.609990 4.188907 13 H 3.430176 2.496409 4.238760 5.026241 4.685792 14 H 1.089982 2.829386 3.905082 3.376777 2.186445 15 H 2.110600 3.749944 3.510922 2.231652 1.087153 16 H 2.043215 2.621449 2.821662 2.159756 1.103846 17 H 3.394201 4.090550 2.178130 1.089255 2.161120 18 H 2.849234 4.021342 2.166900 1.091568 2.169368 19 H 3.865704 3.748614 1.093868 2.143108 3.495680 20 H 3.272205 2.605590 1.093481 2.159263 2.871016 6 7 8 9 10 6 C 0.000000 7 C 1.586688 0.000000 8 H 2.179092 1.091977 0.000000 9 H 2.160910 1.089665 1.760939 0.000000 10 C 1.526154 2.606178 2.793129 2.793327 0.000000 11 H 2.173612 3.555240 3.811387 3.774239 1.090739 12 H 2.168328 2.881331 2.633340 3.191387 1.091296 13 H 2.156404 2.819289 3.088794 2.567066 1.089884 14 H 2.186673 3.357609 3.461809 4.222485 2.658652 15 H 3.447139 3.936252 4.170069 4.957918 4.615863 16 H 2.843165 3.382194 4.058730 4.176645 4.235126 17 H 3.972840 3.477974 3.847757 4.321827 5.441368 18 H 3.436762 2.835742 2.707974 3.846933 4.647333 19 H 3.519142 2.140270 2.458035 2.531584 4.737558 20 H 2.883864 2.157355 3.068065 2.466409 4.290891 11 12 13 14 15 11 H 0.000000 12 H 1.771884 0.000000 13 H 1.765446 1.765908 0.000000 14 H 2.629130 2.756049 3.720535 0.000000 15 H 4.793947 4.787209 5.529015 2.375380 0.000000 16 H 4.421216 4.778634 4.924785 2.821251 1.771046 17 H 6.009279 5.685572 6.015067 4.241022 2.555839 18 H 5.330966 4.574859 5.309674 3.500645 2.490743 19 H 5.639870 4.928980 4.908005 4.847122 4.338764 20 H 4.974955 4.843177 4.464378 4.361558 3.879967 16 17 18 19 20 16 H 0.000000 17 H 2.402803 0.000000 18 H 3.045209 1.759998 0.000000 19 H 3.818975 2.543017 2.449858 0.000000 20 H 2.699100 2.465284 3.065852 1.756464 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286163 -1.206607 0.077012 2 1 0 -0.945857 -0.004168 -1.399889 3 6 0 1.209141 1.224958 -0.216342 4 6 0 1.903530 -0.028460 0.298449 5 6 0 1.137738 -1.327824 -0.144873 6 6 0 -1.042849 -0.034859 -0.298325 7 6 0 -0.261791 1.263375 0.172966 8 1 0 -0.381237 1.342187 1.255526 9 1 0 -0.778529 2.109734 -0.278728 10 6 0 -2.514958 -0.044547 0.104104 11 1 0 -3.027526 -0.921217 -0.293935 12 1 0 -2.619323 -0.043891 1.190398 13 1 0 -3.011925 0.844136 -0.284629 14 1 0 -0.805370 -2.025463 0.574967 15 1 0 1.545298 -2.231169 0.302077 16 1 0 1.264447 -1.404377 -1.238748 17 1 0 2.923013 -0.111897 -0.075941 18 1 0 1.951194 -0.027149 1.388975 19 1 0 1.706434 2.103511 0.204837 20 1 0 1.311488 1.293552 -1.302860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785285 2.1927860 1.5939812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1130433458 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.286163 -1.206607 0.077012 2 H 2 1.4430 1.100 -0.945857 -0.004168 -1.399889 3 C 3 1.9255 1.100 1.209141 1.224958 -0.216342 4 C 4 1.9255 1.100 1.903530 -0.028460 0.298449 5 C 5 1.9255 1.100 1.137738 -1.327824 -0.144873 6 C 6 1.9255 1.100 -1.042849 -0.034859 -0.298325 7 C 7 1.9255 1.100 -0.261791 1.263375 0.172966 8 H 8 1.4430 1.100 -0.381237 1.342187 1.255526 9 H 9 1.4430 1.100 -0.778529 2.109734 -0.278728 10 C 10 1.9255 1.100 -2.514958 -0.044547 0.104104 11 H 11 1.4430 1.100 -3.027526 -0.921217 -0.293935 12 H 12 1.4430 1.100 -2.619323 -0.043891 1.190398 13 H 13 1.4430 1.100 -3.011925 0.844136 -0.284629 14 H 14 1.4430 1.100 -0.805370 -2.025463 0.574967 15 H 15 1.4430 1.100 1.545298 -2.231169 0.302077 16 H 16 1.4430 1.100 1.264447 -1.404377 -1.238748 17 H 17 1.4430 1.100 2.923013 -0.111897 -0.075941 18 H 18 1.4430 1.100 1.951194 -0.027149 1.388975 19 H 19 1.4430 1.100 1.706434 2.103511 0.204837 20 H 20 1.4430 1.100 1.311488 1.293552 -1.302860 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557404/Gau-18877.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000076 -0.000539 -0.000053 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 474. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1376 392. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 474. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1065 575. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.431294606 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.83640721D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 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=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 6.79D+01 3.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.90D+00 3.47D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.54D-02 2.95D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.24D-04 9.63D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.58D-07 3.68D-05. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.44D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.08D-13 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 334 with 63 vectors. Isotropic polarizability for W= 0.000000 100.33 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. 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009068 0.000015693 0.000015163 2 1 -0.000013766 0.000000544 -0.000005140 3 6 0.000008001 -0.000008309 0.000006640 4 6 0.000003308 0.000001529 0.000009309 5 6 0.000002666 0.000001322 -0.000015401 6 6 -0.000018200 0.000000004 0.000001556 7 6 -0.000007484 0.000004883 0.000008567 8 1 0.000012682 0.000000514 0.000011754 9 1 -0.000017066 0.000004073 0.000011842 10 6 -0.000004101 -0.000001686 -0.000010955 11 1 -0.000005728 0.000001194 -0.000024006 12 1 -0.000000204 -0.000000927 -0.000005638 13 1 -0.000013786 0.000001945 -0.000008873 14 1 0.000012927 -0.000008287 -0.000023560 15 1 0.000017811 -0.000009680 -0.000011737 16 1 -0.000000215 -0.000004140 -0.000013442 17 1 0.000008523 0.000000136 0.000014831 18 1 0.000019369 -0.000004609 0.000008266 19 1 -0.000003555 -0.000000021 0.000023848 20 1 -0.000010251 0.000005821 0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024006 RMS 0.000010529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011215 RMS 0.000003253 Search for a saddle point. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 0 0 0 0 Eigenvalues --- -0.00487 0.00163 0.00192 0.00466 0.01231 Eigenvalues --- 0.01674 0.02436 0.02888 0.03156 0.03318 Eigenvalues --- 0.03819 0.03880 0.03940 0.04229 0.04488 Eigenvalues --- 0.04517 0.04967 0.05321 0.05619 0.05893 Eigenvalues --- 0.06667 0.06856 0.07758 0.07936 0.09130 Eigenvalues --- 0.10095 0.11526 0.12267 0.12693 0.14350 Eigenvalues --- 0.14893 0.16563 0.17816 0.20077 0.20739 Eigenvalues --- 0.23750 0.25887 0.26346 0.28903 0.29719 Eigenvalues --- 0.31293 0.32670 0.32687 0.33310 0.33393 Eigenvalues --- 0.33546 0.33581 0.33739 0.34180 0.34265 Eigenvalues --- 0.34497 0.34609 0.34699 0.35924 Eigenvectors required to have negative eigenvalues: D6 D10 D4 D11 D3 1 -0.35016 0.33743 -0.33414 0.33096 -0.26326 D7 D1 D8 D12 D5 1 0.25051 -0.24724 0.24404 0.21990 -0.21859 RFO step: Lambda0=2.033312373D-10 Lambda=-3.00924521D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019822 RMS(Int)= 0.00000003 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 2.73287 -0.00000 0.00000 -0.00002 -0.00002 2.73286 R2 2.72962 0.00000 0.00000 -0.00000 -0.00000 2.72962 R3 2.05977 0.00000 0.00000 0.00001 0.00001 2.05978 R4 2.09051 0.00000 0.00000 -0.00002 -0.00002 2.09049 R5 2.87726 0.00000 0.00000 0.00002 0.00002 2.87727 R6 2.87628 0.00000 0.00000 -0.00000 -0.00000 2.87628 R7 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R8 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R9 2.97073 0.00000 0.00000 -0.00000 -0.00000 2.97073 R10 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R11 2.06276 0.00000 0.00000 0.00001 0.00001 2.06278 R12 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05442 R13 2.08597 -0.00001 0.00000 0.00000 0.00000 2.08597 R14 2.99841 0.00001 0.00000 0.00007 0.00007 2.99847 R15 2.88401 0.00000 0.00000 0.00001 0.00001 2.88403 R16 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R17 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R18 2.06120 -0.00000 0.00000 -0.00000 -0.00000 2.06120 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.05958 -0.00000 0.00000 -0.00000 -0.00000 2.05958 A1 2.14589 0.00001 0.00000 0.00015 0.00015 2.14604 A2 2.06705 -0.00001 0.00000 -0.00009 -0.00009 2.06695 A3 2.06985 -0.00000 0.00000 -0.00006 -0.00006 2.06979 A4 1.95524 -0.00000 0.00000 0.00006 0.00006 1.95529 A5 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A6 1.92293 -0.00000 0.00000 -0.00006 -0.00006 1.92288 A7 1.89715 -0.00000 0.00000 -0.00002 -0.00002 1.89713 A8 1.92092 0.00000 0.00000 0.00001 0.00001 1.92094 A9 1.86466 0.00000 0.00000 0.00000 0.00000 1.86466 A10 1.94220 0.00000 0.00000 0.00008 0.00008 1.94227 A11 1.95379 -0.00000 0.00000 -0.00007 -0.00007 1.95371 A12 1.93554 -0.00000 0.00000 0.00002 0.00002 1.93555 A13 1.87097 -0.00000 0.00000 0.00001 0.00001 1.87098 A14 1.87968 0.00000 0.00000 -0.00004 -0.00004 1.87965 A15 1.87822 0.00000 0.00000 0.00000 0.00000 1.87823 A16 1.94667 -0.00000 0.00000 0.00011 0.00011 1.94678 A17 1.95593 0.00000 0.00000 -0.00004 -0.00004 1.95589 A18 1.84510 -0.00000 0.00000 -0.00006 -0.00006 1.84504 A19 1.96952 -0.00000 0.00000 -0.00004 -0.00004 1.96948 A20 1.85549 0.00000 0.00000 0.00002 0.00002 1.85551 A21 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A22 1.80835 0.00000 0.00000 0.00021 0.00021 1.80856 A23 1.90570 -0.00001 0.00000 -0.00014 -0.00014 1.90555 A24 2.01710 0.00000 0.00000 -0.00006 -0.00006 2.01704 A25 1.80278 0.00000 0.00000 0.00000 0.00000 1.80279 A26 1.92551 -0.00000 0.00000 0.00003 0.00003 1.92554 A27 1.98416 0.00000 0.00000 -0.00001 -0.00001 1.98415 A28 1.95962 0.00000 0.00000 0.00004 0.00004 1.95965 A29 1.94025 -0.00001 0.00000 -0.00007 -0.00007 1.94018 A30 1.95181 0.00001 0.00000 0.00002 0.00002 1.95184 A31 1.87515 0.00001 0.00000 0.00009 0.00009 1.87524 A32 1.85350 -0.00001 0.00000 -0.00007 -0.00007 1.85342 A33 1.87866 0.00000 0.00000 -0.00001 -0.00001 1.87865 A34 1.94138 -0.00000 0.00000 -0.00002 -0.00002 1.94136 A35 1.93341 0.00000 0.00000 0.00000 0.00000 1.93342 A36 1.91836 0.00000 0.00000 0.00003 0.00003 1.91839 A37 1.89526 -0.00000 0.00000 -0.00003 -0.00003 1.89523 A38 1.88696 0.00000 0.00000 0.00002 0.00002 1.88699 A39 1.88698 -0.00000 0.00000 -0.00001 -0.00001 1.88696 D1 0.80379 -0.00000 0.00000 -0.00031 -0.00031 0.80348 D2 3.03108 -0.00000 0.00000 -0.00030 -0.00030 3.03078 D3 -1.20565 -0.00000 0.00000 -0.00036 -0.00036 -1.20601 D4 -2.30720 0.00000 0.00000 -0.00004 -0.00004 -2.30724 D5 -0.07991 0.00000 0.00000 -0.00003 -0.00003 -0.07994 D6 1.96655 0.00000 0.00000 -0.00009 -0.00009 1.96646 D7 1.10710 0.00000 0.00000 0.00008 0.00008 1.10717 D8 -0.80502 0.00000 0.00000 0.00003 0.00003 -0.80499 D9 -3.06776 0.00000 0.00000 0.00023 0.00023 -3.06753 D10 -2.06515 -0.00000 0.00000 -0.00020 -0.00020 -2.06534 D11 2.30592 -0.00000 0.00000 -0.00024 -0.00024 2.30568 D12 0.04318 -0.00000 0.00000 -0.00004 -0.00004 0.04314 D13 0.93364 -0.00000 0.00000 -0.00032 -0.00032 0.93332 D14 3.02691 -0.00000 0.00000 -0.00031 -0.00031 3.02660 D15 -1.15836 -0.00000 0.00000 -0.00034 -0.00034 -1.15870 D16 3.03255 -0.00000 0.00000 -0.00031 -0.00031 3.03224 D17 -1.15737 -0.00000 0.00000 -0.00030 -0.00030 -1.15766 D18 0.94055 -0.00000 0.00000 -0.00033 -0.00033 0.94022 D19 -1.21101 -0.00000 0.00000 -0.00034 -0.00034 -1.21135 D20 0.88226 -0.00000 0.00000 -0.00032 -0.00032 0.88193 D21 2.98017 -0.00000 0.00000 -0.00035 -0.00035 2.97982 D22 -0.96165 0.00000 0.00000 -0.00006 -0.00006 -0.96171 D23 1.13959 0.00000 0.00000 0.00004 0.00004 1.13963 D24 -3.04322 0.00000 0.00000 -0.00000 -0.00000 -3.04322 D25 -3.06245 -0.00000 0.00000 -0.00008 -0.00008 -3.06253 D26 -0.96121 0.00000 0.00000 0.00001 0.00001 -0.96119 D27 1.13917 -0.00000 0.00000 -0.00003 -0.00003 1.13914 D28 1.18414 -0.00000 0.00000 -0.00008 -0.00008 1.18406 D29 -2.99780 0.00000 0.00000 0.00001 0.00001 -2.99779 D30 -0.89743 -0.00000 0.00000 -0.00003 -0.00003 -0.89746 D31 -0.80721 0.00000 0.00000 0.00051 0.00051 -0.80670 D32 -3.02716 0.00000 0.00000 0.00050 0.00050 -3.02665 D33 1.19582 0.00000 0.00000 0.00051 0.00051 1.19634 D34 -2.94888 0.00000 0.00000 0.00055 0.00055 -2.94833 D35 1.11436 0.00000 0.00000 0.00054 0.00054 1.11490 D36 -0.94584 0.00000 0.00000 0.00055 0.00055 -0.94529 D37 1.31760 0.00000 0.00000 0.00056 0.00056 1.31816 D38 -0.90234 0.00000 0.00000 0.00055 0.00055 -0.90180 D39 -2.96255 0.00000 0.00000 0.00056 0.00056 -2.96199 D40 0.83763 -0.00001 0.00000 0.00015 0.00015 0.83777 D41 -1.30089 0.00000 0.00000 0.00014 0.00014 -1.30075 D42 2.97586 -0.00000 0.00000 0.00015 0.00015 2.97601 D43 -1.07821 -0.00001 0.00000 -0.00004 -0.00004 -1.07825 D44 3.06645 0.00000 0.00000 -0.00004 -0.00004 3.06641 D45 1.06002 -0.00000 0.00000 -0.00004 -0.00004 1.05998 D46 3.11827 -0.00001 0.00000 -0.00007 -0.00007 3.11819 D47 0.97975 -0.00000 0.00000 -0.00008 -0.00008 0.97967 D48 -1.02668 -0.00000 0.00000 -0.00007 -0.00007 -1.02676 D49 -0.98148 -0.00000 0.00000 -0.00006 -0.00006 -0.98154 D50 1.12824 -0.00000 0.00000 -0.00011 -0.00011 1.12813 D51 -3.07073 -0.00000 0.00000 -0.00010 -0.00010 -3.07083 D52 1.06217 0.00000 0.00000 0.00019 0.00019 1.06236 D53 -3.11130 -0.00000 0.00000 0.00015 0.00015 -3.11115 D54 -1.02708 -0.00000 0.00000 0.00015 0.00015 -1.02693 D55 3.07766 0.00000 0.00000 0.00021 0.00021 3.07787 D56 -1.09581 0.00000 0.00000 0.00017 0.00017 -1.09564 D57 0.98841 0.00000 0.00000 0.00017 0.00017 0.98858 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.494456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4462 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4445 -DE/DX = 0.0 ! ! R3 R(1,14) 1.09 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1063 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5226 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5221 -DE/DX = 0.0 ! ! R7 R(3,19) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0935 -DE/DX = 0.0 ! ! R9 R(4,5) 1.572 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0893 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0916 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0872 -DE/DX = 0.0 ! ! R13 R(5,16) 1.1038 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5867 -DE/DX = 0.0 ! ! R15 R(6,10) 1.5262 -DE/DX = 0.0 ! ! R16 R(7,8) 1.092 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0913 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0899 -DE/DX = 0.0 ! ! A1 A(5,1,6) 122.9505 -DE/DX = 0.0 ! ! A2 A(5,1,14) 118.4331 -DE/DX = 0.0 ! ! A3 A(6,1,14) 118.5938 -DE/DX = 0.0 ! ! A4 A(4,3,7) 112.0267 -DE/DX = 0.0 ! ! A5 A(4,3,19) 108.8846 -DE/DX = 0.0 ! ! A6 A(4,3,20) 110.176 -DE/DX = 0.0 ! ! A7 A(7,3,19) 108.6987 -DE/DX = 0.0 ! ! A8 A(7,3,20) 110.0608 -DE/DX = 0.0 ! ! A9 A(19,3,20) 106.8371 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.2797 -DE/DX = 0.0 ! ! A11 A(3,4,17) 111.9438 -DE/DX = 0.0 ! ! A12 A(3,4,18) 110.8981 -DE/DX = 0.0 ! ! A13 A(5,4,17) 107.1988 -DE/DX = 0.0 ! ! A14 A(5,4,18) 107.6979 -DE/DX = 0.0 ! ! A15 A(17,4,18) 107.6143 -DE/DX = 0.0 ! ! A16 A(1,5,4) 111.5357 -DE/DX = 0.0 ! ! A17 A(1,5,15) 112.0666 -DE/DX = 0.0 ! ! A18 A(1,5,16) 105.7164 -DE/DX = 0.0 ! ! A19 A(4,5,15) 112.8451 -DE/DX = 0.0 ! ! A20 A(4,5,16) 106.3116 -DE/DX = 0.0 ! ! A21 A(15,5,16) 107.8634 -DE/DX = 0.0 ! ! A22 A(1,6,2) 103.6106 -DE/DX = 0.0 ! ! A23 A(1,6,7) 109.1885 -DE/DX = 0.0 ! ! A24 A(1,6,10) 115.5715 -DE/DX = 0.0 ! ! A25 A(2,6,7) 103.2918 -DE/DX = 0.0 ! ! A26 A(2,6,10) 110.3234 -DE/DX = 0.0 ! ! A27 A(7,6,10) 113.6842 -DE/DX = 0.0 ! ! A28 A(3,7,6) 112.2777 -DE/DX = 0.0 ! ! A29 A(3,7,8) 111.1679 -DE/DX = 0.0 ! ! A30 A(3,7,9) 111.8307 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.438 -DE/DX = 0.0 ! ! A32 A(6,7,9) 106.1975 -DE/DX = 0.0 ! ! A33 A(8,7,9) 107.6391 -DE/DX = 0.0 ! ! A34 A(6,10,11) 111.233 -DE/DX = 0.0 ! ! A35 A(6,10,12) 110.7765 -DE/DX = 0.0 ! ! A36 A(6,10,13) 109.9138 -DE/DX = 0.0 ! ! A37 A(11,10,12) 108.5901 -DE/DX = 0.0 ! ! A38 A(11,10,13) 108.115 -DE/DX = 0.0 ! ! A39 A(12,10,13) 108.116 -DE/DX = 0.0 ! ! D1 D(6,1,5,4) 46.0539 -DE/DX = 0.0 ! ! D2 D(6,1,5,15) 173.6683 -DE/DX = 0.0 ! ! D3 D(6,1,5,16) -69.0786 -DE/DX = 0.0 ! ! D4 D(14,1,5,4) -132.1926 -DE/DX = 0.0 ! ! D5 D(14,1,5,15) -4.5782 -DE/DX = 0.0 ! ! D6 D(14,1,5,16) 112.6748 -DE/DX = 0.0 ! ! D7 D(5,1,6,2) 63.4319 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) -46.1242 -DE/DX = 0.0 ! ! D9 D(5,1,6,10) -175.7699 -DE/DX = 0.0 ! ! D10 D(14,1,6,2) -118.3242 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 132.1197 -DE/DX = 0.0 ! ! D12 D(14,1,6,10) 2.474 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 53.4939 -DE/DX = 0.0 ! ! D14 D(7,3,4,17) 173.4292 -DE/DX = 0.0 ! ! D15 D(7,3,4,18) -66.3689 -DE/DX = 0.0 ! ! D16 D(19,3,4,5) 173.7525 -DE/DX = 0.0 ! ! D17 D(19,3,4,17) -66.3122 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 53.8896 -DE/DX = 0.0 ! ! D19 D(20,3,4,5) -69.3858 -DE/DX = 0.0 ! ! D20 D(20,3,4,17) 50.5495 -DE/DX = 0.0 ! ! D21 D(20,3,4,18) 170.7514 -DE/DX = 0.0 ! ! D22 D(4,3,7,6) -55.0986 -DE/DX = 0.0 ! ! D23 D(4,3,7,8) 65.2938 -DE/DX = 0.0 ! ! D24 D(4,3,7,9) -174.3636 -DE/DX = 0.0 ! ! D25 D(19,3,7,6) -175.4653 -DE/DX = 0.0 ! ! D26 D(19,3,7,8) -55.073 -DE/DX = 0.0 ! ! D27 D(19,3,7,9) 65.2696 -DE/DX = 0.0 ! ! D28 D(20,3,7,6) 67.8463 -DE/DX = 0.0 ! ! D29 D(20,3,7,8) -171.7613 -DE/DX = 0.0 ! ! D30 D(20,3,7,9) -51.4187 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -46.2497 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) -173.4433 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 68.5157 -DE/DX = 0.0 ! ! D34 D(17,4,5,1) -168.9582 -DE/DX = 0.0 ! ! D35 D(17,4,5,15) 63.8483 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) -54.1928 -DE/DX = 0.0 ! ! D37 D(18,4,5,1) 75.4931 -DE/DX = 0.0 ! ! D38 D(18,4,5,15) -51.7005 -DE/DX = 0.0 ! ! D39 D(18,4,5,16) -169.7416 -DE/DX = 0.0 ! ! D40 D(1,6,7,3) 47.9924 -DE/DX = 0.0 ! ! D41 D(1,6,7,8) -74.5356 -DE/DX = 0.0 ! ! D42 D(1,6,7,9) 170.5043 -DE/DX = 0.0 ! ! D43 D(2,6,7,3) -61.7771 -DE/DX = 0.0 ! ! D44 D(2,6,7,8) 175.6949 -DE/DX = 0.0 ! ! D45 D(2,6,7,9) 60.7347 -DE/DX = 0.0 ! ! D46 D(10,6,7,3) 178.6634 -DE/DX = 0.0 ! ! D47 D(10,6,7,8) 56.1354 -DE/DX = 0.0 ! ! D48 D(10,6,7,9) -58.8247 -DE/DX = 0.0 ! ! D49 D(1,6,10,11) -56.2345 -DE/DX = 0.0 ! ! D50 D(1,6,10,12) 64.6434 -DE/DX = 0.0 ! ! D51 D(1,6,10,13) -175.9397 -DE/DX = 0.0 ! ! D52 D(2,6,10,11) 60.8576 -DE/DX = 0.0 ! ! D53 D(2,6,10,12) -178.2645 -DE/DX = 0.0 ! ! D54 D(2,6,10,13) -58.8476 -DE/DX = 0.0 ! ! D55 D(7,6,10,11) 176.3369 -DE/DX = 0.0 ! ! D56 D(7,6,10,12) -62.7852 -DE/DX = 0.0 ! ! D57 D(7,6,10,13) 56.6317 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067803 0.022249 0.018658 2 1 0 0.103646 -0.102871 2.022964 3 6 0 2.639869 0.005895 0.968785 4 6 0 2.297063 0.748649 -0.315366 5 6 0 0.773937 1.134982 -0.361765 6 6 0 0.197205 -0.804676 1.172959 7 6 0 1.734472 -1.197165 1.191452 8 1 0 1.888153 -1.954492 0.419926 9 1 0 1.916380 -1.667980 2.157170 10 6 0 -0.741302 -1.993335 1.361216 11 1 0 -1.782442 -1.671321 1.406446 12 1 0 -0.632790 -2.705815 0.541750 13 1 0 -0.505302 -2.508875 2.292006 14 1 0 -0.924554 -0.219213 -0.610417 15 1 0 0.476412 1.565004 -1.314897 16 1 0 0.624936 1.902653 0.417309 17 1 0 2.866662 1.671614 -0.416206 18 1 0 2.509785 0.131922 -1.190533 19 1 0 3.675814 -0.340651 0.911575 20 1 0 2.579577 0.684164 1.824364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.015513 0.000000 3 C 2.869582 2.748737 0.000000 4 C 2.496361 3.317220 1.522578 0.000000 5 C 1.446175 2.769206 2.554781 1.572043 0.000000 6 C 1.444453 1.106251 2.581729 3.006215 2.539738 7 C 2.471965 2.132718 1.522064 2.524520 2.962097 8 H 2.809677 3.030297 2.170124 2.831048 3.375999 9 H 3.371512 2.398663 2.176592 3.478283 3.937869 10 C 2.513691 2.173868 3.947562 4.422789 3.879559 11 H 2.781029 2.529320 4.749888 5.046112 4.187717 12 H 2.834638 3.084096 4.271537 4.609990 4.188907 13 H 3.430176 2.496409 4.238760 5.026241 4.685792 14 H 1.089982 2.829386 3.905082 3.376777 2.186445 15 H 2.110600 3.749944 3.510922 2.231652 1.087153 16 H 2.043215 2.621449 2.821662 2.159756 1.103846 17 H 3.394201 4.090550 2.178130 1.089255 2.161120 18 H 2.849234 4.021342 2.166900 1.091568 2.169368 19 H 3.865704 3.748614 1.093868 2.143108 3.495680 20 H 3.272205 2.605590 1.093481 2.159263 2.871016 6 7 8 9 10 6 C 0.000000 7 C 1.586688 0.000000 8 H 2.179092 1.091977 0.000000 9 H 2.160910 1.089665 1.760939 0.000000 10 C 1.526154 2.606178 2.793129 2.793327 0.000000 11 H 2.173612 3.555240 3.811387 3.774239 1.090739 12 H 2.168328 2.881331 2.633340 3.191387 1.091296 13 H 2.156404 2.819289 3.088794 2.567066 1.089884 14 H 2.186673 3.357609 3.461809 4.222485 2.658652 15 H 3.447139 3.936252 4.170069 4.957918 4.615863 16 H 2.843165 3.382194 4.058730 4.176645 4.235126 17 H 3.972840 3.477974 3.847757 4.321827 5.441368 18 H 3.436762 2.835742 2.707974 3.846933 4.647333 19 H 3.519142 2.140270 2.458035 2.531584 4.737558 20 H 2.883864 2.157355 3.068065 2.466409 4.290891 11 12 13 14 15 11 H 0.000000 12 H 1.771884 0.000000 13 H 1.765446 1.765908 0.000000 14 H 2.629130 2.756049 3.720535 0.000000 15 H 4.793947 4.787209 5.529015 2.375380 0.000000 16 H 4.421216 4.778634 4.924785 2.821251 1.771046 17 H 6.009279 5.685572 6.015067 4.241022 2.555839 18 H 5.330966 4.574859 5.309674 3.500645 2.490743 19 H 5.639870 4.928980 4.908005 4.847122 4.338764 20 H 4.974955 4.843177 4.464378 4.361558 3.879967 16 17 18 19 20 16 H 0.000000 17 H 2.402803 0.000000 18 H 3.045209 1.759998 0.000000 19 H 3.818975 2.543017 2.449858 0.000000 20 H 2.699100 2.465284 3.065852 1.756464 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286163 -1.206607 0.077012 2 1 0 -0.945857 -0.004168 -1.399889 3 6 0 1.209141 1.224958 -0.216342 4 6 0 1.903530 -0.028460 0.298449 5 6 0 1.137738 -1.327824 -0.144873 6 6 0 -1.042849 -0.034859 -0.298325 7 6 0 -0.261791 1.263375 0.172966 8 1 0 -0.381237 1.342187 1.255526 9 1 0 -0.778529 2.109734 -0.278728 10 6 0 -2.514958 -0.044547 0.104104 11 1 0 -3.027526 -0.921217 -0.293935 12 1 0 -2.619323 -0.043891 1.190398 13 1 0 -3.011925 0.844136 -0.284629 14 1 0 -0.805370 -2.025463 0.574967 15 1 0 1.545298 -2.231169 0.302077 16 1 0 1.264447 -1.404377 -1.238748 17 1 0 2.923013 -0.111897 -0.075941 18 1 0 1.951194 -0.027149 1.388975 19 1 0 1.706434 2.103511 0.204837 20 1 0 1.311488 1.293552 -1.302860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785285 2.1927860 1.5939812 ********************************************************************** 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31603 -10.23345 -10.22425 -10.20826 -10.20676 Alpha occ. eigenvalues -- -10.18981 -10.18239 -0.90685 -0.81503 -0.79854 Alpha occ. eigenvalues -- -0.71533 -0.66217 -0.63782 -0.59350 -0.53236 Alpha occ. eigenvalues -- -0.50058 -0.47996 -0.47321 -0.45977 -0.43942 Alpha occ. eigenvalues -- -0.41703 -0.40672 -0.40080 -0.37362 -0.36178 Alpha occ. eigenvalues -- -0.36072 -0.34891 Alpha virt. eigenvalues -- -0.16878 0.00013 0.01323 0.01623 0.02023 Alpha virt. eigenvalues -- 0.03623 0.04456 0.04869 0.05282 0.05908 Alpha virt. eigenvalues -- 0.06878 0.07456 0.07856 0.08966 0.09095 Alpha virt. eigenvalues -- 0.09470 0.10237 0.11503 0.12545 0.12943 Alpha virt. eigenvalues -- 0.13435 0.14041 0.14916 0.15343 0.15499 Alpha virt. eigenvalues -- 0.15853 0.16606 0.16826 0.17801 0.18220 Alpha virt. eigenvalues -- 0.18522 0.20157 0.20332 0.20745 0.21509 Alpha virt. eigenvalues -- 0.22034 0.22494 0.23690 0.24178 0.25071 Alpha virt. eigenvalues -- 0.25808 0.26366 0.27334 0.27882 0.28389 Alpha virt. eigenvalues -- 0.29471 0.29847 0.31925 0.34642 0.38106 Alpha virt. eigenvalues -- 0.38894 0.39347 0.40999 0.43218 0.43694 Alpha virt. eigenvalues -- 0.46470 0.47334 0.47782 0.49143 0.49881 Alpha virt. eigenvalues -- 0.52061 0.52713 0.53600 0.54466 0.55209 Alpha virt. eigenvalues -- 0.56429 0.56688 0.57990 0.59326 0.60471 Alpha virt. eigenvalues -- 0.62410 0.63017 0.63399 0.64047 0.64446 Alpha virt. eigenvalues -- 0.65065 0.67110 0.68416 0.70088 0.70976 Alpha virt. eigenvalues -- 0.71757 0.72666 0.72951 0.73679 0.77376 Alpha virt. eigenvalues -- 0.79235 0.80817 0.81932 0.83327 0.87313 Alpha virt. eigenvalues -- 0.88812 0.89006 0.91429 0.93913 0.96137 Alpha virt. eigenvalues -- 0.97677 0.99642 1.01726 1.04863 1.07283 Alpha virt. eigenvalues -- 1.07852 1.12760 1.14462 1.16541 1.18685 Alpha virt. eigenvalues -- 1.19238 1.22194 1.23800 1.24320 1.25589 Alpha virt. eigenvalues -- 1.26915 1.28200 1.28677 1.32384 1.32858 Alpha virt. eigenvalues -- 1.34952 1.36894 1.37406 1.37644 1.38535 Alpha virt. eigenvalues -- 1.43261 1.44433 1.45520 1.48615 1.53449 Alpha virt. eigenvalues -- 1.56889 1.69865 1.71175 1.74132 1.75170 Alpha virt. eigenvalues -- 1.77437 1.79946 1.84419 1.86701 1.87272 Alpha virt. eigenvalues -- 1.90076 1.94164 1.94565 2.01957 2.03757 Alpha virt. eigenvalues -- 2.06896 2.10759 2.15090 2.17574 2.18625 Alpha virt. eigenvalues -- 2.21070 2.22265 2.24975 2.25926 2.26288 Alpha virt. eigenvalues -- 2.28815 2.31581 2.32194 2.34564 2.35849 Alpha virt. eigenvalues -- 2.38682 2.41935 2.43569 2.44443 2.46413 Alpha virt. eigenvalues -- 2.49732 2.55023 2.55739 2.59896 2.63553 Alpha virt. eigenvalues -- 2.66583 2.67415 2.71904 2.72589 2.74934 Alpha virt. eigenvalues -- 2.78745 2.79072 2.80352 2.83152 2.83596 Alpha virt. eigenvalues -- 2.84953 2.86876 2.89774 2.92051 2.97320 Alpha virt. eigenvalues -- 2.98343 3.10782 3.15689 3.21456 3.22095 Alpha virt. eigenvalues -- 3.23442 3.25895 3.28405 3.31218 3.32227 Alpha virt. eigenvalues -- 3.35602 3.37543 3.40042 3.43921 3.44780 Alpha virt. eigenvalues -- 3.46806 3.47984 3.50208 3.50941 3.53309 Alpha virt. eigenvalues -- 3.54170 3.55321 3.57077 3.58214 3.59579 Alpha virt. eigenvalues -- 3.61608 3.63370 3.64280 3.65661 3.67211 Alpha virt. eigenvalues -- 3.68994 3.69892 3.71463 3.75758 3.78385 Alpha virt. eigenvalues -- 3.82550 3.87003 3.91342 4.00265 4.06460 Alpha virt. eigenvalues -- 4.18284 4.20655 4.22400 4.22867 4.25298 Alpha virt. eigenvalues -- 4.26765 4.29188 4.35955 4.39851 4.43323 Alpha virt. eigenvalues -- 4.52581 4.55462 4.73441 23.76230 23.81176 Alpha virt. eigenvalues -- 23.90444 23.95362 23.98846 24.01725 24.09267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484426 -0.081179 0.081780 0.056299 -0.097316 -0.111084 2 H -0.081179 0.491756 -0.018844 0.017577 -0.025429 0.476339 3 C 0.081780 -0.018844 5.366699 0.127839 -0.000369 0.013912 4 C 0.056299 0.017577 0.127839 5.191824 0.028962 0.023066 5 C -0.097316 -0.025429 -0.000369 0.028962 5.690156 0.078991 6 C -0.111084 0.476339 0.013912 0.023066 0.078991 5.306220 7 C -0.001557 -0.040171 0.080048 -0.041954 0.093474 0.061193 8 H -0.034924 0.005088 -0.050754 -0.000811 0.008367 -0.018502 9 H 0.015429 -0.009689 -0.010531 0.007270 -0.004802 -0.048469 10 C 0.028234 -0.008276 -0.067395 0.027193 -0.102613 0.114185 11 H -0.023274 -0.004273 -0.001054 -0.000718 0.006839 -0.034840 12 H -0.037558 0.004935 -0.005719 0.000685 -0.007862 0.002945 13 H 0.031539 -0.006068 0.004268 0.000036 -0.000145 -0.041937 14 H 0.389333 0.004356 0.002059 0.004630 -0.026264 -0.031465 15 H -0.015420 0.000068 0.009863 -0.028511 0.409378 -0.004628 16 H -0.065607 -0.004151 -0.014114 -0.036015 0.465580 -0.023321 17 H 0.002226 -0.000159 -0.031798 0.415934 -0.025002 -0.002859 18 H -0.012589 -0.000428 -0.070078 0.476775 -0.057508 0.008119 19 H 0.006193 0.000505 0.433006 -0.043473 0.011772 -0.004964 20 H 0.000541 0.000285 0.457483 -0.047645 -0.010965 0.003939 7 8 9 10 11 12 1 C -0.001557 -0.034924 0.015429 0.028234 -0.023274 -0.037558 2 H -0.040171 0.005088 -0.009689 -0.008276 -0.004273 0.004935 3 C 0.080048 -0.050754 -0.010531 -0.067395 -0.001054 -0.005719 4 C -0.041954 -0.000811 0.007270 0.027193 -0.000718 0.000685 5 C 0.093474 0.008367 -0.004802 -0.102613 0.006839 -0.007862 6 C 0.061193 -0.018502 -0.048469 0.114185 -0.034840 0.002945 7 C 5.357180 0.447830 0.417846 -0.044311 0.028380 -0.018593 8 H 0.447830 0.519588 -0.032628 0.001845 -0.000370 0.002745 9 H 0.417846 -0.032628 0.533498 -0.010943 -0.000164 -0.000410 10 C -0.044311 0.001845 -0.010943 5.416928 0.398412 0.443174 11 H 0.028380 -0.000370 -0.000164 0.398412 0.522351 -0.027598 12 H -0.018593 0.002745 -0.000410 0.443174 -0.027598 0.507858 13 H -0.027518 -0.000033 0.003912 0.409106 -0.020452 -0.026661 14 H -0.002773 -0.000017 -0.000210 -0.000576 0.002261 0.001701 15 H -0.003456 0.000037 0.000083 -0.000437 -0.000035 0.000020 16 H 0.013209 -0.000336 -0.000107 0.002516 0.000081 -0.000039 17 H 0.010386 -0.000164 -0.000223 -0.000813 -0.000002 -0.000002 18 H 0.002868 0.000105 -0.000148 0.004294 0.000006 -0.000051 19 H -0.039845 -0.005954 -0.003338 -0.002852 0.000010 0.000028 20 H -0.058715 0.005655 -0.006556 0.004067 -0.000007 -0.000000 13 14 15 16 17 18 1 C 0.031539 0.389333 -0.015420 -0.065607 0.002226 -0.012589 2 H -0.006068 0.004356 0.000068 -0.004151 -0.000159 -0.000428 3 C 0.004268 0.002059 0.009863 -0.014114 -0.031798 -0.070078 4 C 0.000036 0.004630 -0.028511 -0.036015 0.415934 0.476775 5 C -0.000145 -0.026264 0.409378 0.465580 -0.025002 -0.057508 6 C -0.041937 -0.031465 -0.004628 -0.023321 -0.002859 0.008119 7 C -0.027518 -0.002773 -0.003456 0.013209 0.010386 0.002868 8 H -0.000033 -0.000017 0.000037 -0.000336 -0.000164 0.000105 9 H 0.003912 -0.000210 0.000083 -0.000107 -0.000223 -0.000148 10 C 0.409106 -0.000576 -0.000437 0.002516 -0.000813 0.004294 11 H -0.020452 0.002261 -0.000035 0.000081 -0.000002 0.000006 12 H -0.026661 0.001701 0.000020 -0.000039 -0.000002 -0.000051 13 H 0.524360 -0.000222 0.000012 0.000008 -0.000002 0.000004 14 H -0.000222 0.472730 -0.007957 0.004097 -0.000208 -0.000063 15 H 0.000012 -0.007957 0.504660 -0.027187 -0.002252 -0.004332 16 H 0.000008 0.004097 -0.027187 0.457878 -0.009159 0.004864 17 H -0.000002 -0.000208 -0.002252 -0.009159 0.536444 -0.031661 18 H 0.000004 -0.000063 -0.004332 0.004864 -0.031661 0.526936 19 H -0.000021 0.000096 -0.000243 0.000298 -0.002789 -0.006279 20 H 0.000017 -0.000168 0.000032 0.000352 -0.006542 0.005884 19 20 1 C 0.006193 0.000541 2 H 0.000505 0.000285 3 C 0.433006 0.457483 4 C -0.043473 -0.047645 5 C 0.011772 -0.010965 6 C -0.004964 0.003939 7 C -0.039845 -0.058715 8 H -0.005954 0.005655 9 H -0.003338 -0.006556 10 C -0.002852 0.004067 11 H 0.000010 -0.000007 12 H 0.000028 -0.000000 13 H -0.000021 0.000017 14 H 0.000096 -0.000168 15 H -0.000243 0.000032 16 H 0.000298 0.000352 17 H -0.002789 -0.006542 18 H -0.006279 0.005884 19 H 0.543558 -0.032760 20 H -0.032760 0.541924 Mulliken charges: 1 1 C 0.384509 2 H 0.197759 3 C -0.306302 4 C -0.178961 5 C -0.435243 6 C 0.233159 7 C -0.233520 8 H 0.153232 9 H 0.150180 10 C -0.611738 11 H 0.154448 12 H 0.160403 13 H 0.149797 14 H 0.188661 15 H 0.170304 16 H 0.231153 17 H 0.148643 18 H 0.153283 19 H 0.147052 20 H 0.143181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.573169 3 C -0.016069 4 C 0.122965 5 C -0.033786 6 C 0.430919 7 C 0.069892 10 C -0.147089 APT charges: 1 1 C 0.759580 2 H 0.106615 3 C -0.015457 4 C 0.286548 5 C -0.409659 6 C -0.327509 7 C 0.271967 8 H -0.027440 9 H -0.008742 10 C 0.071120 11 H -0.001089 12 H 0.001501 13 H 0.005965 14 H 0.141334 15 H 0.031296 16 H 0.149910 17 H -0.009019 18 H -0.024585 19 H 0.016897 20 H -0.019236 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.900914 3 C -0.017795 4 C 0.252945 5 C -0.228452 6 C -0.220894 7 C 0.235786 10 C 0.077497 Electronic spatial extent (au): = 820.7162 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0688 Y= -2.7859 Z= -0.4434 Tot= 2.8218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1683 YY= -33.6641 ZZ= -39.3833 XY= -0.2999 XZ= -0.0122 YZ= -0.2586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5703 YY= 2.0744 ZZ= -3.6447 XY= -0.2999 XZ= -0.0122 YZ= -0.2586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9134 YYY= -11.0338 ZZZ= -1.9674 XYY= 0.8795 XXY= -3.4750 XXZ= -1.4625 XZZ= 0.5747 YZZ= -2.1069 YYZ= 0.9186 XYZ= 1.8770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -629.4798 YYYY= -297.4686 ZZZZ= -87.2514 XXXY= -3.3200 XXXZ= 0.9313 YYYX= -1.0077 YYYZ= -5.2678 ZZZX= -1.8919 ZZZY= 1.6245 XXYY= -152.1842 XXZZ= -123.0575 YYZZ= -68.0530 XXYZ= 0.2831 YYXZ= 1.5772 ZZXY= -1.4531 N-N= 3.171130433458D+02 E-N=-1.258218397857D+03 KE= 2.730256400359D+02 Exact polarizability: 112.665 -0.523 105.096 -0.223 -0.604 83.231 Approx polarizability: 116.054 0.257 117.227 0.223 -0.693 98.186 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -327.5876 -34.9490 -0.0006 -0.0003 -0.0003 7.9215 Low frequencies --- 20.8245 106.8129 182.8359 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.4613117 34.3664869 9.7468804 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 -- -327.5859 106.3642 182.8188 Red. masses -- 1.6688 2.1965 1.0550 Frc consts -- 0.1055 0.0146 0.0208 IR Inten -- 140.9595 0.5651 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.14 -0.02 0.02 0.07 0.00 -0.01 0.01 2 1 0.04 0.12 -0.06 0.11 0.10 0.03 0.02 -0.03 0.02 3 6 -0.00 -0.01 0.02 -0.04 0.01 -0.03 -0.00 0.01 0.03 4 6 -0.01 0.00 0.02 0.08 0.02 -0.16 0.01 -0.01 -0.02 5 6 -0.02 -0.03 -0.13 -0.01 -0.01 0.11 -0.00 0.00 -0.03 6 6 -0.02 -0.05 -0.10 0.00 0.01 0.01 0.00 -0.01 0.02 7 6 0.01 -0.02 0.03 0.02 -0.05 0.17 -0.00 -0.01 0.02 8 1 0.01 -0.07 0.03 0.15 -0.22 0.20 -0.01 -0.01 0.02 9 1 -0.04 -0.04 0.04 -0.06 0.01 0.36 -0.01 -0.00 0.03 10 6 0.00 -0.00 -0.03 -0.04 0.00 -0.15 -0.01 0.02 -0.02 11 1 -0.03 0.02 -0.03 -0.00 0.04 -0.27 0.11 -0.26 0.44 12 1 0.04 -0.03 -0.03 -0.16 -0.08 -0.16 -0.04 0.59 -0.03 13 1 0.00 0.01 0.01 0.02 0.04 -0.14 -0.11 -0.26 -0.52 14 1 0.17 0.39 0.80 -0.04 0.04 0.08 0.01 -0.03 -0.01 15 1 0.04 -0.01 -0.14 -0.03 0.05 0.23 0.02 -0.01 -0.06 16 1 0.03 0.19 -0.11 -0.07 -0.23 0.11 -0.03 0.03 -0.03 17 1 -0.01 -0.04 0.04 -0.01 0.02 -0.38 -0.00 0.00 -0.04 18 1 -0.06 -0.04 0.02 0.32 0.06 -0.17 0.03 -0.03 -0.02 19 1 -0.01 -0.02 0.04 0.00 0.01 -0.08 -0.00 -0.01 0.06 20 1 0.00 0.01 0.02 -0.20 0.05 -0.05 0.00 0.05 0.03 4 5 6 A A A Frequencies -- 282.0587 302.7815 307.9475 Red. masses -- 1.8030 2.1631 2.3778 Frc consts -- 0.0845 0.1168 0.1329 IR Inten -- 5.2741 2.2353 1.4022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.11 0.05 -0.10 0.05 0.01 -0.07 -0.05 2 1 0.06 -0.21 0.09 0.12 -0.15 0.15 -0.06 -0.09 -0.15 3 6 0.03 0.06 0.12 -0.05 -0.02 -0.08 -0.06 0.04 0.07 4 6 0.04 -0.03 -0.09 -0.06 0.04 0.05 0.03 0.05 -0.03 5 6 -0.02 -0.00 -0.03 0.06 0.02 -0.09 0.04 -0.01 0.06 6 6 0.01 -0.04 0.10 0.04 -0.07 0.16 -0.01 -0.11 -0.15 7 6 -0.04 0.05 -0.10 -0.01 -0.04 0.05 -0.06 -0.14 -0.03 8 1 -0.22 0.27 -0.13 0.09 0.00 0.06 -0.13 -0.25 -0.03 9 1 0.03 -0.04 -0.35 -0.08 -0.08 0.06 -0.11 -0.13 0.04 10 6 -0.02 0.01 -0.04 -0.02 0.14 -0.07 0.05 0.18 0.07 11 1 -0.04 0.09 -0.20 -0.13 0.27 -0.22 -0.26 0.29 0.22 12 1 -0.15 -0.10 -0.06 -0.23 0.12 -0.09 0.26 0.28 0.09 13 1 0.08 0.08 -0.01 0.25 0.26 -0.13 0.21 0.30 0.12 14 1 0.01 -0.09 0.04 0.10 -0.21 -0.06 0.04 -0.04 0.04 15 1 0.05 -0.02 -0.13 0.17 -0.01 -0.25 0.06 0.05 0.16 16 1 -0.20 0.02 -0.06 -0.01 0.19 -0.11 0.10 -0.09 0.07 17 1 -0.02 -0.00 -0.28 0.01 0.07 0.22 -0.01 0.09 -0.13 18 1 0.24 -0.13 -0.10 -0.24 0.07 0.06 0.13 0.03 -0.03 19 1 -0.03 -0.03 0.36 -0.03 0.04 -0.25 -0.17 0.03 0.22 20 1 0.17 0.29 0.15 -0.14 -0.18 -0.10 0.02 0.19 0.08 7 8 9 A A A Frequencies -- 408.7616 476.2767 550.8431 Red. masses -- 3.8735 2.7375 1.8010 Frc consts -- 0.3813 0.3659 0.3220 IR Inten -- 4.2267 2.8581 8.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.01 -0.12 -0.10 0.06 -0.04 0.01 0.05 2 1 0.26 0.07 0.01 0.04 -0.15 -0.02 0.08 -0.09 -0.05 3 6 -0.14 0.08 0.00 0.13 0.16 -0.06 -0.07 -0.09 0.02 4 6 -0.23 -0.03 -0.08 -0.09 0.07 -0.01 0.05 -0.00 0.04 5 6 -0.03 -0.20 -0.01 -0.16 0.08 0.02 -0.09 0.10 0.03 6 6 0.19 0.06 0.00 0.04 -0.06 -0.02 0.06 0.04 -0.05 7 6 -0.08 0.15 0.05 0.14 -0.08 -0.01 -0.06 -0.03 -0.00 8 1 -0.11 0.15 0.05 0.31 -0.27 0.02 -0.13 -0.01 -0.01 9 1 -0.15 0.08 0.00 -0.03 -0.05 0.24 0.01 -0.01 -0.04 10 6 0.25 0.00 -0.01 0.06 -0.05 -0.01 0.14 -0.00 -0.02 11 1 0.26 -0.01 0.01 0.09 -0.07 0.00 0.15 -0.03 0.02 12 1 0.30 -0.00 -0.01 0.10 -0.08 -0.00 0.23 -0.03 -0.01 13 1 0.20 -0.01 0.02 0.01 -0.07 0.03 0.07 -0.02 0.04 14 1 -0.10 0.06 0.06 -0.15 -0.13 -0.02 -0.12 -0.06 -0.14 15 1 -0.01 -0.09 0.20 0.00 0.08 -0.11 0.01 -0.05 -0.36 16 1 0.05 -0.38 0.02 -0.31 0.16 -0.01 -0.34 0.46 -0.03 17 1 -0.20 0.03 0.01 -0.04 -0.13 0.17 -0.04 -0.01 -0.21 18 1 -0.29 -0.03 -0.07 -0.26 0.13 -0.01 0.28 -0.04 0.03 19 1 0.03 -0.04 0.07 0.05 0.09 0.20 -0.05 0.02 -0.23 20 1 -0.18 0.16 0.01 0.26 0.34 -0.03 -0.17 -0.30 -0.00 10 11 12 A A A Frequencies -- 697.3496 762.8739 795.9591 Red. masses -- 2.5318 2.0177 2.4485 Frc consts -- 0.7254 0.6919 0.9140 IR Inten -- 47.4086 40.5991 12.7456 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 0.07 -0.05 0.05 -0.03 0.09 -0.02 0.08 2 1 -0.08 -0.28 0.02 0.17 0.08 0.06 0.08 -0.07 -0.11 3 6 -0.05 -0.07 -0.02 0.02 -0.07 0.06 0.03 -0.04 0.00 4 6 -0.05 -0.08 -0.05 -0.06 -0.02 -0.06 -0.10 -0.12 -0.08 5 6 0.06 0.06 0.00 -0.03 0.21 -0.06 0.10 0.10 0.09 6 6 0.02 0.13 0.06 -0.01 -0.09 0.03 -0.02 -0.05 -0.14 7 6 -0.07 -0.18 -0.09 0.05 -0.04 0.05 -0.01 0.15 0.05 8 1 0.12 -0.35 -0.05 -0.18 0.21 -0.00 -0.01 -0.00 0.06 9 1 -0.04 0.01 0.23 0.12 -0.20 -0.32 0.01 0.20 0.13 10 6 0.03 0.02 0.00 0.07 -0.02 -0.01 -0.08 -0.02 -0.01 11 1 0.18 -0.02 -0.10 -0.00 0.01 0.03 -0.32 0.04 0.18 12 1 -0.07 -0.05 -0.01 0.10 0.02 -0.01 0.20 0.06 0.02 13 1 -0.02 -0.02 -0.02 0.14 0.02 -0.02 -0.05 0.06 0.13 14 1 0.04 0.07 -0.17 0.10 0.02 0.07 0.09 -0.19 -0.20 15 1 -0.03 0.02 0.02 -0.12 0.38 0.39 0.30 0.07 -0.17 16 1 -0.18 -0.12 -0.02 0.08 -0.41 0.00 -0.41 0.12 -0.00 17 1 0.06 0.00 0.23 -0.01 -0.00 0.07 -0.03 -0.05 0.10 18 1 -0.30 -0.04 -0.04 -0.16 -0.10 -0.05 -0.21 -0.08 -0.07 19 1 -0.21 -0.17 0.36 0.05 -0.03 -0.08 0.28 -0.20 0.03 20 1 0.17 0.24 0.02 -0.12 -0.16 0.04 -0.03 0.02 -0.00 13 14 15 A A A Frequencies -- 851.8470 880.0303 902.7917 Red. masses -- 1.6707 1.2932 2.0250 Frc consts -- 0.7143 0.5901 0.9724 IR Inten -- 47.2210 13.3680 39.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.05 -0.01 -0.02 -0.00 0.01 0.08 -0.07 2 1 0.10 -0.26 -0.03 0.05 0.36 0.02 0.01 0.21 0.08 3 6 0.06 0.11 0.01 -0.02 -0.04 -0.04 0.02 0.02 -0.11 4 6 0.15 -0.03 0.01 0.07 0.04 -0.06 0.07 -0.10 0.03 5 6 -0.01 -0.04 -0.06 0.00 -0.04 0.05 -0.05 0.04 0.05 6 6 -0.01 -0.00 -0.02 -0.00 0.02 -0.01 -0.05 -0.11 0.06 7 6 -0.10 0.00 0.03 0.01 -0.05 0.07 -0.10 0.08 0.02 8 1 -0.21 -0.07 0.02 -0.16 0.33 0.02 0.08 0.03 0.05 9 1 -0.15 -0.01 0.05 0.16 -0.17 -0.33 -0.35 -0.03 0.10 10 6 0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.09 -0.06 -0.01 11 1 -0.06 -0.00 0.07 0.02 -0.02 0.03 -0.19 0.11 -0.01 12 1 0.15 -0.00 0.00 0.06 -0.01 0.00 -0.01 0.14 -0.02 13 1 -0.03 0.02 0.07 -0.08 -0.01 0.04 0.45 0.09 -0.13 14 1 -0.08 -0.05 -0.13 -0.07 0.01 -0.01 0.07 0.09 -0.00 15 1 -0.13 -0.04 0.04 0.05 -0.10 -0.14 -0.24 -0.08 -0.04 16 1 -0.24 -0.38 -0.08 -0.16 0.15 0.00 0.16 0.24 0.06 17 1 0.28 -0.07 0.38 0.20 0.00 0.32 0.06 -0.29 0.04 18 1 -0.23 -0.14 0.03 -0.32 0.23 -0.04 0.06 0.07 0.03 19 1 0.06 0.25 -0.30 -0.11 -0.10 0.20 -0.02 -0.11 0.20 20 1 -0.16 -0.11 -0.03 -0.10 0.28 -0.02 0.17 0.27 -0.07 16 17 18 A A A Frequencies -- 942.7342 980.5878 995.4160 Red. masses -- 1.5997 1.4489 1.8946 Frc consts -- 0.8377 0.8209 1.1061 IR Inten -- 25.4909 1.0666 18.0488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.05 0.01 0.01 0.00 0.07 0.16 -0.01 2 1 0.42 -0.13 0.04 0.46 0.10 0.06 0.28 -0.11 0.03 3 6 -0.07 -0.10 -0.03 0.04 0.07 -0.05 -0.03 0.04 0.02 4 6 0.07 0.04 0.03 -0.05 -0.08 0.03 -0.05 0.04 0.02 5 6 0.02 0.01 -0.07 0.02 0.02 0.00 -0.05 -0.08 0.01 6 6 -0.02 -0.02 0.02 0.05 0.03 0.03 0.05 -0.06 0.01 7 6 0.02 0.09 -0.02 -0.04 -0.08 0.02 0.11 -0.05 0.00 8 1 0.26 -0.06 0.02 -0.06 0.10 -0.00 0.08 0.09 -0.01 9 1 0.03 0.20 0.18 -0.20 -0.25 -0.12 0.16 -0.10 -0.13 10 6 0.00 -0.00 -0.06 -0.08 0.05 -0.04 -0.07 -0.08 -0.01 11 1 -0.11 -0.04 0.17 0.01 -0.09 0.16 -0.49 0.08 0.17 12 1 0.37 -0.02 -0.02 0.28 -0.09 0.00 0.13 0.16 0.01 13 1 -0.14 0.02 0.19 -0.39 -0.02 0.23 0.24 0.12 0.05 14 1 -0.10 -0.10 -0.07 0.03 -0.02 -0.01 -0.07 0.09 -0.30 15 1 -0.08 0.02 0.06 0.02 0.03 0.00 -0.25 -0.23 -0.12 16 1 0.18 -0.15 -0.03 0.31 0.15 0.04 -0.23 -0.02 -0.02 17 1 0.09 0.26 0.03 -0.13 -0.29 -0.15 -0.09 0.17 -0.10 18 1 0.04 0.09 0.03 0.17 -0.01 0.01 0.06 0.03 0.02 19 1 -0.22 -0.15 0.27 0.02 0.06 -0.03 -0.09 0.11 -0.06 20 1 0.19 0.12 0.02 0.03 0.04 -0.05 -0.08 -0.04 0.01 19 20 21 A A A Frequencies -- 1021.1687 1067.9565 1100.9601 Red. masses -- 1.1132 1.9384 2.7609 Frc consts -- 0.6839 1.3026 1.9717 IR Inten -- 5.2847 4.3428 93.5695 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.13 -0.10 -0.03 2 1 0.03 0.58 0.04 0.07 0.23 0.04 0.15 0.07 -0.03 3 6 -0.04 0.03 -0.01 0.16 -0.09 0.00 -0.02 -0.08 -0.00 4 6 0.01 -0.03 0.04 -0.05 0.14 -0.02 0.07 0.07 -0.00 5 6 0.03 0.02 0.00 -0.02 -0.04 -0.02 -0.19 0.06 -0.02 6 6 0.00 -0.00 -0.00 0.01 0.03 0.02 0.22 0.07 -0.03 7 6 0.01 -0.01 -0.04 -0.14 -0.04 0.02 -0.07 0.03 -0.02 8 1 0.28 0.08 -0.02 -0.12 -0.03 0.02 0.01 -0.06 0.00 9 1 -0.18 -0.10 0.01 -0.30 -0.11 0.05 0.15 0.24 0.12 10 6 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.12 -0.03 0.05 11 1 0.01 -0.00 -0.01 -0.11 0.02 0.05 -0.27 0.06 0.04 12 1 -0.02 0.00 0.00 0.07 0.05 -0.00 -0.21 0.08 0.04 13 1 -0.01 -0.01 -0.01 0.07 0.04 0.03 0.03 0.04 0.00 14 1 -0.01 -0.00 0.02 -0.08 0.04 -0.04 0.30 -0.08 0.16 15 1 0.11 0.05 -0.00 0.04 -0.00 0.00 -0.16 0.20 0.23 16 1 -0.43 -0.24 -0.05 -0.18 -0.11 -0.04 -0.04 -0.10 0.01 17 1 -0.00 0.12 -0.03 -0.06 0.33 -0.10 0.05 -0.48 0.07 18 1 0.07 -0.30 0.04 0.02 0.15 -0.02 -0.12 -0.06 0.00 19 1 -0.26 0.16 -0.02 0.45 -0.26 0.03 -0.25 0.02 0.08 20 1 0.22 -0.12 0.01 0.43 -0.24 0.02 0.07 -0.01 0.01 22 23 24 A A A Frequencies -- 1119.2008 1126.2464 1160.3287 Red. masses -- 1.4700 1.7207 1.8120 Frc consts -- 1.0849 1.2859 1.4374 IR Inten -- 3.8309 51.2556 21.4758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.03 -0.11 0.02 -0.00 -0.01 0.00 0.07 2 1 -0.08 0.12 0.03 0.33 0.06 -0.02 -0.15 -0.27 -0.14 3 6 0.04 0.01 0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.12 4 6 -0.02 -0.01 -0.02 0.03 -0.05 -0.02 -0.02 -0.00 0.12 5 6 0.06 -0.01 -0.01 0.06 0.03 0.00 0.04 0.01 -0.09 6 6 -0.02 0.11 0.03 0.15 -0.02 -0.04 0.02 0.04 -0.11 7 6 -0.03 -0.04 -0.02 0.02 0.02 -0.04 -0.01 -0.01 0.12 8 1 -0.02 -0.00 -0.02 -0.11 -0.22 -0.04 -0.07 0.31 0.09 9 1 0.26 0.17 0.04 -0.27 -0.13 0.02 0.05 -0.12 -0.17 10 6 0.02 -0.10 -0.03 -0.06 -0.02 0.10 0.00 -0.02 0.06 11 1 -0.38 0.08 0.09 -0.05 0.06 -0.10 0.01 0.06 -0.12 12 1 0.15 0.21 -0.02 -0.40 0.03 0.06 -0.23 0.04 0.03 13 1 0.35 0.11 0.02 0.10 -0.03 -0.13 0.11 -0.03 -0.12 14 1 -0.28 0.11 0.05 -0.47 0.26 0.03 -0.17 -0.08 -0.22 15 1 0.40 0.16 0.03 0.12 0.04 -0.06 0.07 0.11 0.09 16 1 0.20 0.09 0.01 0.12 0.09 0.01 -0.12 -0.32 -0.09 17 1 -0.03 -0.24 -0.00 0.09 0.22 0.09 -0.14 -0.15 -0.18 18 1 -0.01 -0.04 -0.03 -0.04 0.04 -0.01 0.31 0.14 0.10 19 1 -0.20 0.19 -0.07 0.16 -0.11 -0.01 -0.12 -0.08 0.20 20 1 -0.00 -0.05 0.00 -0.12 0.03 0.01 0.13 0.20 -0.08 25 26 27 A A A Frequencies -- 1199.5529 1225.1933 1237.9387 Red. masses -- 1.2220 1.3523 1.4419 Frc consts -- 1.0360 1.1960 1.3019 IR Inten -- 22.2423 15.2050 16.0165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.01 0.04 0.07 0.00 -0.04 0.12 2 1 0.35 0.38 0.06 0.21 -0.02 -0.05 -0.09 0.39 -0.02 3 6 0.04 -0.01 0.01 0.02 -0.01 0.02 -0.03 0.05 -0.00 4 6 -0.03 0.02 0.01 -0.00 0.03 -0.08 0.01 -0.04 0.02 5 6 0.01 -0.02 -0.03 -0.04 -0.04 0.01 -0.03 0.02 -0.04 6 6 -0.05 -0.07 -0.00 -0.04 -0.03 -0.07 -0.01 0.08 -0.04 7 6 -0.01 0.01 -0.04 -0.02 0.00 0.03 0.02 -0.04 -0.05 8 1 -0.29 -0.33 -0.05 0.22 0.22 0.04 -0.01 -0.05 -0.05 9 1 0.26 0.24 0.07 -0.04 -0.04 -0.02 0.01 -0.02 -0.00 10 6 0.02 0.03 0.04 0.02 0.02 0.05 0.00 -0.04 0.01 11 1 0.16 -0.01 -0.07 0.12 0.03 -0.11 -0.12 0.04 -0.02 12 1 -0.13 -0.07 0.02 -0.18 -0.03 0.03 -0.02 0.10 0.00 13 1 -0.02 -0.05 -0.08 0.02 -0.06 -0.11 0.14 0.03 -0.02 14 1 -0.02 -0.09 -0.21 -0.04 -0.16 -0.33 0.26 -0.39 -0.19 15 1 0.02 -0.03 -0.04 0.07 0.04 0.06 -0.28 -0.05 0.06 16 1 -0.08 -0.11 -0.03 0.39 0.28 0.06 0.31 0.02 0.01 17 1 -0.08 -0.29 -0.05 0.04 0.01 0.05 0.03 0.28 0.00 18 1 0.09 0.34 0.01 -0.18 -0.33 -0.07 0.03 -0.00 0.02 19 1 -0.12 0.10 -0.04 -0.23 0.17 -0.06 0.36 -0.17 -0.02 20 1 -0.10 0.04 0.00 0.29 -0.21 0.03 -0.21 0.11 -0.02 28 29 30 A A A Frequencies -- 1271.8053 1298.4839 1324.9924 Red. masses -- 1.2519 1.2655 1.2767 Frc consts -- 1.1930 1.2572 1.3206 IR Inten -- 0.1631 38.7265 11.1533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.04 -0.03 -0.02 0.01 0.00 -0.05 2 1 0.31 -0.09 0.01 0.24 -0.13 -0.03 0.49 -0.11 0.03 3 6 0.04 0.03 -0.08 0.02 0.01 0.07 -0.06 0.04 0.00 4 6 -0.02 -0.04 0.01 -0.02 -0.04 -0.04 0.03 0.05 0.03 5 6 0.02 0.03 0.04 0.05 0.03 0.01 -0.01 -0.02 0.01 6 6 -0.01 0.03 -0.00 -0.02 0.06 -0.04 -0.08 0.02 -0.01 7 6 -0.03 -0.02 0.05 -0.02 -0.01 -0.01 -0.03 -0.05 -0.03 8 1 -0.31 -0.09 0.02 0.34 0.24 0.02 0.30 0.15 -0.01 9 1 0.40 0.21 -0.03 -0.11 -0.04 0.03 0.16 0.08 -0.01 10 6 0.00 -0.01 0.03 0.01 -0.02 0.03 0.01 -0.01 0.04 11 1 0.01 0.02 -0.04 -0.01 0.05 -0.09 0.06 0.03 -0.10 12 1 -0.09 0.02 0.02 -0.08 0.06 0.02 -0.05 0.03 0.03 13 1 0.07 -0.01 -0.05 0.10 -0.01 -0.06 0.09 -0.02 -0.09 14 1 0.18 0.01 0.25 0.23 -0.08 0.19 0.06 0.04 0.07 15 1 -0.19 -0.15 -0.12 -0.22 -0.21 -0.22 0.24 0.11 0.06 16 1 -0.01 0.01 0.03 -0.02 -0.16 0.00 -0.17 -0.01 -0.01 17 1 -0.00 0.46 -0.04 0.01 -0.05 0.03 0.00 -0.22 0.02 18 1 0.00 -0.31 0.01 0.01 0.58 -0.04 0.03 -0.23 0.04 19 1 -0.13 0.09 -0.02 -0.12 0.13 -0.04 0.48 -0.28 0.02 20 1 0.21 0.06 -0.07 0.04 -0.21 0.06 -0.13 0.07 -0.00 31 32 33 A A A Frequencies -- 1344.5514 1380.3542 1397.3825 Red. masses -- 1.3291 1.3634 1.3709 Frc consts -- 1.4156 1.5306 1.5772 IR Inten -- 4.8946 0.1064 2.2737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.02 -0.01 0.02 0.01 0.02 -0.02 2 1 0.22 -0.14 0.01 -0.02 0.00 0.00 -0.04 -0.01 0.00 3 6 0.02 -0.04 -0.01 -0.12 0.04 -0.01 -0.08 0.07 -0.00 4 6 0.01 0.00 0.01 0.01 0.06 -0.03 0.03 -0.10 -0.00 5 6 -0.03 -0.06 0.01 0.05 0.03 0.02 -0.06 -0.03 -0.03 6 6 -0.05 0.08 0.00 -0.02 0.03 0.00 0.02 -0.02 0.01 7 6 0.09 0.05 -0.00 0.07 0.01 0.02 0.00 -0.02 0.02 8 1 -0.30 -0.22 -0.03 -0.33 -0.18 -0.01 -0.10 0.01 0.01 9 1 -0.42 -0.28 -0.04 -0.06 -0.11 -0.05 0.21 0.10 -0.00 10 6 0.01 -0.03 0.01 0.01 -0.02 -0.01 -0.02 0.01 -0.00 11 1 -0.04 0.03 -0.05 -0.06 0.02 0.01 0.06 -0.04 0.02 12 1 -0.02 0.09 0.01 -0.02 0.05 -0.01 0.05 -0.04 0.00 13 1 0.10 0.01 -0.01 0.01 0.01 0.04 0.04 0.03 -0.02 14 1 0.44 -0.23 0.04 0.01 -0.04 0.01 0.07 -0.02 -0.03 15 1 0.35 0.16 0.09 -0.16 -0.21 -0.23 0.28 0.28 0.28 16 1 -0.12 0.07 -0.01 0.09 -0.16 0.03 -0.08 0.19 -0.04 17 1 0.00 0.05 -0.01 -0.01 -0.46 0.03 0.08 0.22 0.03 18 1 0.00 -0.00 0.01 -0.07 -0.12 -0.03 0.00 0.48 -0.00 19 1 -0.20 0.07 0.02 0.17 -0.15 0.04 0.13 -0.03 -0.04 20 1 -0.08 0.08 -0.01 0.52 -0.30 0.03 0.47 -0.27 0.02 34 35 36 A A A Frequencies -- 1423.5410 1451.4180 1475.8495 Red. masses -- 1.2317 1.2002 1.3834 Frc consts -- 1.4705 1.4897 1.7754 IR Inten -- 3.4690 29.5878 5.5012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 -0.02 0.00 -0.12 0.07 -0.00 2 1 -0.05 0.03 -0.01 0.04 -0.02 0.00 -0.12 0.04 -0.02 3 6 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 4 6 -0.00 0.01 -0.00 -0.02 0.02 -0.01 -0.03 0.03 -0.02 5 6 0.01 0.00 0.00 0.11 -0.03 -0.03 0.04 -0.03 0.01 6 6 0.02 -0.01 -0.00 0.00 0.01 0.00 0.08 -0.02 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.05 0.01 0.01 8 1 -0.03 -0.01 0.00 -0.01 -0.02 -0.00 0.23 -0.17 0.05 9 1 -0.02 0.00 0.01 -0.03 -0.02 -0.00 0.16 0.00 -0.23 10 6 -0.13 0.00 0.03 -0.00 -0.01 0.01 -0.01 0.03 -0.02 11 1 0.47 -0.20 -0.25 0.01 0.02 -0.06 -0.02 -0.17 0.41 12 1 0.57 0.01 0.09 0.02 0.07 0.01 -0.21 -0.35 -0.03 13 1 0.45 0.20 -0.23 0.00 -0.00 0.01 0.17 0.11 -0.02 14 1 0.03 -0.03 -0.00 -0.01 -0.04 0.02 0.37 -0.22 0.02 15 1 -0.02 -0.04 -0.06 -0.48 0.02 0.57 0.09 -0.03 -0.03 16 1 0.03 -0.04 0.01 -0.34 0.50 -0.11 -0.03 0.01 -0.01 17 1 -0.01 -0.04 0.00 -0.02 -0.14 0.01 0.07 -0.10 0.25 18 1 0.00 -0.06 -0.00 0.02 -0.04 -0.02 0.28 -0.10 -0.02 19 1 -0.02 -0.00 0.01 -0.01 0.04 -0.09 0.02 -0.05 0.09 20 1 -0.01 0.01 -0.00 0.06 0.06 0.02 -0.05 -0.08 -0.01 37 38 39 A A A Frequencies -- 1482.1929 1488.6413 1495.2446 Red. masses -- 1.0864 1.0707 1.0410 Frc consts -- 1.4063 1.3979 1.3713 IR Inten -- 14.1179 8.7501 14.3354 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 2 1 0.03 0.01 0.01 -0.05 0.01 0.00 0.06 -0.01 -0.02 3 6 0.04 0.06 -0.04 0.00 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.01 -0.00 0.01 5 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 6 6 -0.01 -0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.02 7 6 0.02 -0.01 -0.01 -0.03 0.03 0.02 0.00 -0.01 -0.00 8 1 -0.13 0.10 -0.03 0.20 -0.29 0.06 -0.03 0.09 -0.01 9 1 -0.03 0.06 0.14 0.13 -0.07 -0.31 -0.03 0.03 0.08 10 6 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.01 -0.02 -0.04 11 1 -0.02 0.03 -0.03 0.10 0.10 -0.39 0.36 -0.32 0.19 12 1 0.02 0.00 0.01 0.05 0.53 0.01 -0.36 0.27 -0.06 13 1 -0.02 -0.03 -0.03 -0.22 -0.02 0.29 0.20 0.35 0.53 14 1 -0.03 0.02 0.00 0.03 -0.01 -0.01 -0.03 0.01 -0.01 15 1 -0.05 0.01 0.08 0.05 0.01 -0.03 -0.01 -0.00 0.01 16 1 -0.03 0.08 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 17 1 0.03 0.02 0.06 0.08 0.01 0.25 -0.05 0.00 -0.14 18 1 0.06 -0.04 -0.01 0.27 -0.01 -0.02 -0.16 0.01 0.01 19 1 -0.14 -0.17 0.61 -0.01 -0.01 0.05 -0.01 -0.00 0.03 20 1 -0.33 -0.60 -0.10 -0.01 -0.06 -0.01 -0.03 -0.02 -0.00 40 41 42 A A A Frequencies -- 1507.2354 1509.6943 2927.6910 Red. masses -- 1.1752 1.3594 1.0744 Frc consts -- 1.5730 1.8254 5.4257 IR Inten -- 18.7606 34.5837 73.1180 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.10 0.07 -0.01 -0.00 0.00 -0.00 2 1 0.08 -0.03 0.00 -0.12 0.07 -0.01 -0.07 -0.07 0.95 3 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.06 0.00 -0.04 -0.01 0.02 0.00 0.00 -0.00 -0.00 5 6 -0.03 0.01 -0.00 0.03 -0.02 0.01 -0.00 0.00 0.02 6 6 -0.04 0.02 -0.01 0.08 -0.07 0.00 0.01 0.00 -0.07 7 6 0.04 -0.01 -0.01 0.01 -0.05 -0.03 -0.00 -0.00 0.00 8 1 -0.18 0.19 -0.04 -0.22 0.48 -0.08 0.00 -0.00 -0.04 9 1 -0.12 0.02 0.22 -0.02 0.23 0.50 -0.01 0.02 -0.00 10 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.06 -0.08 0.11 -0.03 0.11 -0.22 -0.00 -0.01 -0.00 12 1 -0.06 -0.06 -0.01 0.04 0.24 0.01 0.00 0.00 -0.03 13 1 0.10 0.07 0.03 -0.21 -0.08 0.11 -0.00 0.01 -0.00 14 1 -0.17 0.11 -0.00 0.30 -0.16 0.01 0.00 0.01 -0.01 15 1 -0.04 0.01 0.00 0.12 -0.02 -0.06 0.01 -0.03 0.02 16 1 0.03 -0.00 -0.00 -0.01 -0.03 0.00 0.05 -0.02 -0.27 17 1 0.18 0.04 0.57 -0.00 -0.07 0.03 -0.01 0.00 0.00 18 1 0.61 -0.02 -0.05 0.05 -0.07 0.00 0.00 0.00 0.01 19 1 -0.00 0.03 -0.11 0.05 -0.00 -0.08 0.00 0.01 0.00 20 1 0.07 0.11 0.02 0.03 0.10 0.01 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 2967.6990 3033.0197 3044.7562 Red. masses -- 1.0687 1.0602 1.0357 Frc consts -- 5.5457 5.7464 5.6568 IR Inten -- 34.4832 17.4465 17.4606 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 1 -0.02 -0.02 0.27 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.03 0.05 -0.04 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 5 6 0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.01 -0.00 -0.05 0.01 -0.00 -0.06 9 1 0.00 0.00 0.00 -0.02 0.04 -0.02 0.02 -0.03 0.02 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.01 -0.02 11 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.27 -0.47 -0.22 12 1 0.00 0.00 -0.02 -0.00 0.00 0.02 -0.05 0.00 0.62 13 1 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.22 0.41 -0.18 14 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 15 1 -0.05 0.11 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.14 0.04 0.94 0.00 0.00 0.01 -0.00 0.00 0.01 17 1 0.02 0.00 -0.00 0.04 -0.00 -0.02 -0.01 0.00 0.01 18 1 -0.00 0.00 -0.05 -0.00 -0.00 -0.05 -0.00 0.00 -0.02 19 1 0.01 0.02 0.01 -0.30 -0.54 -0.27 0.02 0.03 0.02 20 1 -0.00 -0.00 0.00 -0.06 -0.03 0.73 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3052.3825 3059.0459 3073.5954 Red. masses -- 1.0735 1.0641 1.0890 Frc consts -- 5.8927 5.8667 6.0614 IR Inten -- 8.9493 23.7500 36.9479 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 1 -0.00 0.00 0.04 -0.00 -0.00 -0.01 0.00 0.00 -0.00 3 6 0.01 0.02 0.04 0.01 0.01 0.02 -0.02 -0.04 -0.06 4 6 -0.01 0.00 -0.02 -0.03 0.00 -0.05 -0.03 0.00 -0.02 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 0.02 -0.02 -0.04 -0.02 0.02 0.03 0.01 -0.02 -0.01 8 1 -0.07 0.04 0.67 0.05 -0.03 -0.47 -0.03 0.01 0.24 9 1 -0.16 0.26 -0.16 0.14 -0.23 0.14 -0.12 0.20 -0.11 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.03 -0.05 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 12 1 -0.01 0.00 0.05 0.00 -0.00 -0.01 -0.00 0.00 0.01 13 1 -0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 15 1 -0.01 0.02 -0.01 -0.02 0.03 -0.02 -0.01 0.02 -0.01 16 1 -0.00 0.00 0.03 -0.00 0.00 0.02 0.00 0.00 -0.00 17 1 0.14 -0.01 -0.06 0.35 -0.03 -0.15 0.29 -0.02 -0.12 18 1 0.01 -0.00 0.35 0.02 0.00 0.70 0.01 -0.00 0.36 19 1 -0.18 -0.32 -0.15 -0.08 -0.13 -0.06 0.27 0.47 0.22 20 1 0.03 0.03 -0.32 0.02 0.01 -0.14 -0.05 -0.04 0.54 49 50 51 A A A Frequencies -- 3109.8052 3111.0629 3113.3550 Red. masses -- 1.1039 1.1036 1.1037 Frc consts -- 6.2897 6.2934 6.3032 IR Inten -- 5.0156 23.3691 19.1065 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 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 4 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.06 0.01 0.06 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 0.02 -0.04 0.06 -0.02 0.03 -0.04 0.00 -0.01 0.01 8 1 0.05 -0.03 -0.39 -0.03 0.02 0.28 0.01 -0.01 -0.08 9 1 -0.32 0.52 -0.28 0.23 -0.38 0.21 -0.06 0.09 -0.05 10 6 -0.02 -0.01 -0.05 -0.02 -0.04 -0.06 0.00 0.00 0.00 11 1 0.17 0.29 0.12 0.27 0.48 0.21 -0.02 -0.03 -0.01 12 1 -0.04 -0.00 0.45 -0.05 -0.01 0.55 0.00 0.00 -0.01 13 1 0.06 -0.12 0.04 0.00 -0.02 -0.01 0.01 -0.01 0.01 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 15 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.05 0.02 16 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 17 1 -0.09 0.01 0.03 0.10 -0.01 -0.04 0.79 -0.06 -0.29 18 1 0.00 0.00 0.04 -0.00 -0.00 -0.05 -0.03 -0.00 -0.48 19 1 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.01 20 1 0.01 0.01 -0.09 -0.01 -0.00 0.06 0.01 0.01 -0.14 52 53 54 A A A Frequencies -- 3118.1340 3127.9037 3139.7800 Red. masses -- 1.1027 1.0898 1.0920 Frc consts -- 6.3166 6.2822 6.3424 IR Inten -- 18.7476 5.5971 3.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.04 -0.02 -0.04 -0.05 0.03 2 1 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.02 -0.06 0.04 0.02 -0.04 0.02 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.01 -0.01 -0.06 -0.00 0.00 0.01 0.00 -0.00 -0.01 9 1 -0.05 0.09 -0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 10 6 0.01 -0.08 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.20 0.32 0.16 -0.01 -0.02 -0.01 0.01 0.01 0.01 12 1 0.03 -0.02 -0.28 -0.00 0.00 0.01 0.00 -0.00 -0.02 13 1 -0.39 0.69 -0.31 0.02 -0.03 0.02 -0.01 0.02 -0.01 14 1 -0.03 -0.04 0.03 -0.26 -0.41 0.25 0.39 0.62 -0.38 15 1 -0.01 0.02 -0.01 -0.31 0.68 -0.34 -0.21 0.45 -0.23 16 1 0.00 -0.00 -0.01 0.02 -0.02 -0.10 0.01 -0.01 -0.07 17 1 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.00 -0.00 -0.04 19 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 20 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.179850 823.035723 1132.222392 X 0.999985 -0.004190 -0.003645 Y 0.004178 0.999985 -0.003428 Z 0.003659 0.003413 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21014 0.10524 0.07650 Rotational constants (GHZ): 4.37853 2.19279 1.59398 1 imaginary frequencies ignored. Zero-point vibrational energy 480992.1 (Joules/Mol) 114.95988 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 153.03 263.04 405.82 435.64 443.07 (Kelvin) 588.12 685.26 792.54 1003.33 1097.61 1145.21 1225.62 1266.17 1298.92 1356.38 1410.85 1432.18 1469.23 1536.55 1584.04 1610.28 1620.42 1669.45 1725.89 1762.78 1781.12 1829.84 1868.23 1906.37 1934.51 1986.02 2010.52 2048.16 2088.27 2123.42 2132.55 2141.82 2151.32 2168.58 2172.11 4212.29 4269.86 4363.84 4380.73 4391.70 4401.28 4422.22 4474.32 4476.13 4479.42 4486.30 4500.36 4517.44 Zero-point correction= 0.183200 (Hartree/Particle) Thermal correction to Energy= 0.190229 Thermal correction to Enthalpy= 0.191173 Thermal correction to Gibbs Free Energy= 0.152464 Sum of electronic and zero-point Energies= -274.248094 Sum of electronic and thermal Energies= -274.241066 Sum of electronic and thermal Enthalpies= -274.240121 Sum of electronic and thermal Free Energies= -274.278831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.371 27.435 81.471 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.443 Vibrational 117.593 21.474 14.397 Vibration 1 0.605 1.944 3.334 Vibration 2 0.630 1.863 2.299 Vibration 3 0.681 1.707 1.521 Vibration 4 0.694 1.668 1.401 Vibration 5 0.698 1.659 1.373 Vibration 6 0.773 1.451 0.931 Vibration 7 0.833 1.303 0.720 Vibration 8 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.743931D-70 -70.128467 -161.476763 Total V=0 0.137314D+15 14.137714 32.553289 Vib (Bot) 0.891609D-83 -83.049826 -191.229290 Vib (Bot) 1 0.192703D+01 0.284889 0.655981 Vib (Bot) 2 0.109756D+01 0.040427 0.093086 Vib (Bot) 3 0.680894D+00 -0.166920 -0.384348 Vib (Bot) 4 0.627111D+00 -0.202655 -0.466631 Vib (Bot) 5 0.614771D+00 -0.211286 -0.486505 Vib (Bot) 6 0.433225D+00 -0.363287 -0.836498 Vib (Bot) 7 0.352273D+00 -0.453121 -1.043349 Vib (Bot) 8 0.284664D+00 -0.545667 -1.256446 Vib (V=0) 0.164572D+02 1.216355 2.800762 Vib (V=0) 1 0.249084D+01 0.396346 0.912621 Vib (V=0) 2 0.170608D+01 0.231999 0.534198 Vib (V=0) 3 0.134476D+01 0.128644 0.296214 Vib (V=0) 4 0.130204D+01 0.114624 0.263933 Vib (V=0) 5 0.129243D+01 0.111407 0.256523 Vib (V=0) 6 0.116158D+01 0.065048 0.149778 Vib (V=0) 7 0.111163D+01 0.045962 0.105831 Vib (V=0) 8 0.107536D+01 0.031552 0.072651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.221852D+06 5.346064 12.309768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009068 0.000015693 0.000015163 2 1 -0.000013766 0.000000544 -0.000005140 3 6 0.000008001 -0.000008309 0.000006640 4 6 0.000003308 0.000001529 0.000009309 5 6 0.000002666 0.000001322 -0.000015401 6 6 -0.000018200 0.000000004 0.000001556 7 6 -0.000007484 0.000004883 0.000008567 8 1 0.000012682 0.000000514 0.000011754 9 1 -0.000017066 0.000004073 0.000011842 10 6 -0.000004101 -0.000001686 -0.000010955 11 1 -0.000005728 0.000001194 -0.000024006 12 1 -0.000000204 -0.000000927 -0.000005638 13 1 -0.000013786 0.000001945 -0.000008873 14 1 0.000012927 -0.000008287 -0.000023560 15 1 0.000017811 -0.000009680 -0.000011737 16 1 -0.000000215 -0.000004140 -0.000013442 17 1 0.000008523 0.000000136 0.000014831 18 1 0.000019369 -0.000004609 0.000008266 19 1 -0.000003555 -0.000000021 0.000023848 20 1 -0.000010251 0.000005821 0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024006 RMS 0.000010529 B after Tr= -0.020712 0.015393 0.033426 Rot= 0.999981 -0.005034 -0.003434 -0.000456 Ang= -0.70 deg. Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,4,A3,3,D2,0 C,1,B5,5,A4,4,D3,0 C,3,B6,4,A5,6,D4,0 H,7,B7,3,A6,6,D5,0 H,7,B8,3,A7,6,D6,0 C,6,B9,1,A8,2,D7,0 H,10,B10,6,A9,9,D8,0 H,10,B11,6,A10,11,D9,0 H,10,B12,6,A11,11,D10,0 H,1,B13,5,A12,6,D11,0 H,5,B14,1,A13,4,D12,0 H,5,B15,1,A14,4,D13,0 H,4,B16,3,A15,5,D14,0 H,4,B17,3,A16,5,D15,0 H,3,B18,4,A17,7,D16,0 H,3,B19,4,A18,7,D17,0 Variables: B1=2.01551264 B2=2.8695818 B3=1.52257778 B4=1.44617486 B5=1.44445282 B6=1.52206366 B7=1.09197747 B8=1.08966536 B9=1.5261544 B10=1.09073861 B11=1.09129564 B12=1.08988386 B13=1.08998227 B14=1.08715293 B15=1.10384634 B16=1.08925477 B17=1.0915677 B18=1.0938681 B19=1.09348121 A1=65.80265084 A2=97.75970436 A3=35.85750816 A4=122.95054876 A5=112.0267488 A6=111.16792114 A7=111.83068593 A8=115.57149911 A9=111.23298634 A10=110.77647476 A11=109.91384916 A12=118.43308006 A13=112.06657694 A14=105.71644515 A15=111.94376464 A16=110.89811583 A17=108.88461666 A18=110.17603496 D1=26.15292301 D2=137.64747096 D3=46.05393817 D4=27.80286291 D5=120.39231486 D6=-119.26506311 D7=120.79821368 D8=151.66459156 D9=120.87786877 D10=-119.70522391 D11=-178.24657024 D12=127.61440231 D13=-115.13251893 D14=119.93528155 D15=-119.86285078 D16=120.25857064 D17=-122.8796812 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111018D+01 0.282179D+01 0.941248D+01 x -0.795786D+00 -0.202269D+01 -0.674695D+01 y 0.643906D+00 0.163665D+01 0.545926D+01 z -0.429656D+00 -0.109208D+01 -0.364278D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100331D+03 0.148675D+02 0.165423D+02 aniso 0.265134D+02 0.392888D+01 0.437147D+01 xx 0.107281D+03 0.158973D+02 0.176882D+02 yx 0.575783D+01 0.853223D+00 0.949339D+00 yy 0.100735D+03 0.149274D+02 0.166090D+02 zx 0.142914D+01 0.211776D+00 0.235633D+00 zy -0.121594D+02 -0.180184D+01 -0.200481D+01 zz 0.929766D+02 0.137777D+02 0.153298D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09333500 -0.01389092 0.10258504 1 -2.67521653 -2.12872186 -1.73264874 6 1.83165677 -2.56558900 -4.27796012 6 3.58402470 -2.02709811 -2.06034189 6 2.05367182 -1.66648392 0.46021702 6 -1.81004503 -0.24551068 -2.00693755 6 -0.22855500 -0.57473644 -4.53298981 1 0.57038768 1.26787700 -5.00696966 1 -1.58696570 -1.06232509 -6.00171545 6 -3.85487915 1.78119840 -2.17616975 1 -4.97237152 1.86043438 -0.44600601 1 -3.01933268 3.63774688 -2.50474909 1 -5.12695744 1.36527318 -3.74164128 1 -0.39724111 1.50652748 1.45853972 1 3.23437927 -1.06881085 2.03163794 1 1.25593228 -3.53482799 0.93367394 1 4.92106302 -3.56034395 -1.74654533 1 4.67323799 -0.30558748 -2.38439567 1 2.94530069 -2.59363728 -6.01921224 1 0.98517885 -4.44006474 -4.07860583 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111018D+01 0.282179D+01 0.941248D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111018D+01 0.282179D+01 0.941248D+01 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 0.100331D+03 0.148675D+02 0.165423D+02 aniso 0.265134D+02 0.392888D+01 0.437147D+01 xx 0.105451D+03 0.156263D+02 0.173866D+02 yx -0.124267D+02 -0.184144D+01 -0.204888D+01 yy 0.911407D+02 0.135057D+02 0.150271D+02 zx 0.261114D+01 0.386930D+00 0.430518D+00 zy 0.307593D+01 0.455806D+00 0.507152D+00 zz 0.104400D+03 0.154705D+02 0.172133D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\30- Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcall) SCRF=( PCM,Solvent=Water) Geom=Connectivity FREQ\\C7H13(+1) methylcyclohexyli um TS1-2 search\\1,1\C,-0.0678032226,0.0222491128,0.0186578126\H,0.103 6459607,-0.1028707092,2.02296353\C,2.6398694871,0.0058947763,0.9687845 211\C,2.2970626312,0.7486489849,-0.3153660721\C,0.7739366078,1.1349818 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000698\\\@ The archive entry for this job was punched. AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 8 hours 3 minutes 19.2 seconds. Elapsed time: 0 days 0 hours 40 minutes 21.7 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 30 21:43:15 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557404/Gau-18877.chk" ------------------------------------------ C7H13(+1) methylcyclohexylium TS1-2 search ------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0678032226,0.0222491128,0.0186578126 H,0,0.1036459607,-0.1028707092,2.02296353 C,0,2.6398694871,0.0058947763,0.9687845211 C,0,2.2970626312,0.7486489849,-0.3153660721 C,0,0.7739366078,1.1349818338,-0.3617652071 C,0,0.1972047387,-0.8046756705,1.1729585257 C,0,1.7344718046,-1.1971647577,1.1914515188 H,0,1.8881529676,-1.9544919771,0.419925507 H,0,1.9163802353,-1.6679800607,2.1571703517 C,0,-0.741302093,-1.9933351361,1.3612159387 H,0,-1.7824418289,-1.67132109,1.4064455028 H,0,-0.632790113,-2.7058149942,0.5417503958 H,0,-0.5053020039,-2.5088751846,2.2920055252 H,0,-0.9245539984,-0.2192128754,-0.6104173562 H,0,0.4764115025,1.5650044543,-1.314897337 H,0,0.6249359776,1.9026530554,0.4173088855 H,0,2.8666623581,1.6716135105,-0.4162055452 H,0,2.5097853298,0.1319218365,-1.1905327528 H,0,3.6758138596,-0.3406506648,0.9115748954 H,0,2.5795768861,0.6841642218,1.8243641545 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4462 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4445 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1063 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.5226 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5221 calculate D2E/DX2 analytically ! ! R7 R(3,19) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,20) 1.0935 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.572 calculate D2E/DX2 analytically ! ! R10 R(4,17) 1.0893 calculate D2E/DX2 analytically ! ! R11 R(4,18) 1.0916 calculate D2E/DX2 analytically ! ! R12 R(5,15) 1.0872 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.1038 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.5867 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.5262 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.092 calculate D2E/DX2 analytically ! ! R17 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0907 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0913 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(5,1,6) 122.9505 calculate D2E/DX2 analytically ! ! A2 A(5,1,14) 118.4331 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 118.5938 calculate D2E/DX2 analytically ! ! A4 A(4,3,7) 112.0267 calculate D2E/DX2 analytically ! ! A5 A(4,3,19) 108.8846 calculate D2E/DX2 analytically ! ! A6 A(4,3,20) 110.176 calculate D2E/DX2 analytically ! ! A7 A(7,3,19) 108.6987 calculate D2E/DX2 analytically ! ! A8 A(7,3,20) 110.0608 calculate D2E/DX2 analytically ! ! A9 A(19,3,20) 106.8371 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.2797 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 111.9438 calculate D2E/DX2 analytically ! ! A12 A(3,4,18) 110.8981 calculate D2E/DX2 analytically ! ! A13 A(5,4,17) 107.1988 calculate D2E/DX2 analytically ! ! A14 A(5,4,18) 107.6979 calculate D2E/DX2 analytically ! ! A15 A(17,4,18) 107.6143 calculate D2E/DX2 analytically ! ! A16 A(1,5,4) 111.5357 calculate D2E/DX2 analytically ! ! A17 A(1,5,15) 112.0666 calculate D2E/DX2 analytically ! ! A18 A(1,5,16) 105.7164 calculate D2E/DX2 analytically ! ! A19 A(4,5,15) 112.8451 calculate D2E/DX2 analytically ! ! A20 A(4,5,16) 106.3116 calculate D2E/DX2 analytically ! ! A21 A(15,5,16) 107.8634 calculate D2E/DX2 analytically ! ! A22 A(1,6,2) 103.6106 calculate D2E/DX2 analytically ! ! A23 A(1,6,7) 109.1885 calculate D2E/DX2 analytically ! ! A24 A(1,6,10) 115.5715 calculate D2E/DX2 analytically ! ! A25 A(2,6,7) 103.2918 calculate D2E/DX2 analytically ! ! A26 A(2,6,10) 110.3234 calculate D2E/DX2 analytically ! ! A27 A(7,6,10) 113.6842 calculate D2E/DX2 analytically ! ! A28 A(3,7,6) 112.2777 calculate D2E/DX2 analytically ! ! A29 A(3,7,8) 111.1679 calculate D2E/DX2 analytically ! ! A30 A(3,7,9) 111.8307 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 107.438 calculate D2E/DX2 analytically ! ! A32 A(6,7,9) 106.1975 calculate D2E/DX2 analytically ! ! A33 A(8,7,9) 107.6391 calculate D2E/DX2 analytically ! ! A34 A(6,10,11) 111.233 calculate D2E/DX2 analytically ! ! A35 A(6,10,12) 110.7765 calculate D2E/DX2 analytically ! ! A36 A(6,10,13) 109.9138 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 108.5901 calculate D2E/DX2 analytically ! ! A38 A(11,10,13) 108.115 calculate D2E/DX2 analytically ! ! A39 A(12,10,13) 108.116 calculate D2E/DX2 analytically ! ! D1 D(6,1,5,4) 46.0539 calculate D2E/DX2 analytically ! ! D2 D(6,1,5,15) 173.6683 calculate D2E/DX2 analytically ! ! D3 D(6,1,5,16) -69.0786 calculate D2E/DX2 analytically ! ! D4 D(14,1,5,4) -132.1926 calculate D2E/DX2 analytically ! ! D5 D(14,1,5,15) -4.5782 calculate D2E/DX2 analytically ! ! D6 D(14,1,5,16) 112.6748 calculate D2E/DX2 analytically ! ! D7 D(5,1,6,2) 63.4319 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,7) -46.1242 calculate D2E/DX2 analytically ! ! D9 D(5,1,6,10) -175.7699 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,2) -118.3242 calculate D2E/DX2 analytically ! ! D11 D(14,1,6,7) 132.1197 calculate D2E/DX2 analytically ! ! D12 D(14,1,6,10) 2.474 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,5) 53.4939 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,17) 173.4292 calculate D2E/DX2 analytically ! ! D15 D(7,3,4,18) -66.3689 calculate D2E/DX2 analytically ! ! D16 D(19,3,4,5) 173.7525 calculate D2E/DX2 analytically ! ! D17 D(19,3,4,17) -66.3122 calculate D2E/DX2 analytically ! ! D18 D(19,3,4,18) 53.8896 calculate D2E/DX2 analytically ! ! D19 D(20,3,4,5) -69.3858 calculate D2E/DX2 analytically ! ! D20 D(20,3,4,17) 50.5495 calculate D2E/DX2 analytically ! ! D21 D(20,3,4,18) 170.7514 calculate D2E/DX2 analytically ! ! D22 D(4,3,7,6) -55.0986 calculate D2E/DX2 analytically ! ! D23 D(4,3,7,8) 65.2938 calculate D2E/DX2 analytically ! ! D24 D(4,3,7,9) -174.3636 calculate D2E/DX2 analytically ! ! D25 D(19,3,7,6) -175.4653 calculate D2E/DX2 analytically ! ! D26 D(19,3,7,8) -55.073 calculate D2E/DX2 analytically ! ! D27 D(19,3,7,9) 65.2696 calculate D2E/DX2 analytically ! ! D28 D(20,3,7,6) 67.8463 calculate D2E/DX2 analytically ! ! D29 D(20,3,7,8) -171.7613 calculate D2E/DX2 analytically ! ! D30 D(20,3,7,9) -51.4187 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,1) -46.2497 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,15) -173.4433 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) 68.5157 calculate D2E/DX2 analytically ! ! D34 D(17,4,5,1) -168.9582 calculate D2E/DX2 analytically ! ! D35 D(17,4,5,15) 63.8483 calculate D2E/DX2 analytically ! ! D36 D(17,4,5,16) -54.1928 calculate D2E/DX2 analytically ! ! D37 D(18,4,5,1) 75.4931 calculate D2E/DX2 analytically ! ! D38 D(18,4,5,15) -51.7005 calculate D2E/DX2 analytically ! ! D39 D(18,4,5,16) -169.7416 calculate D2E/DX2 analytically ! ! D40 D(1,6,7,3) 47.9924 calculate D2E/DX2 analytically ! ! D41 D(1,6,7,8) -74.5356 calculate D2E/DX2 analytically ! ! D42 D(1,6,7,9) 170.5043 calculate D2E/DX2 analytically ! ! D43 D(2,6,7,3) -61.7771 calculate D2E/DX2 analytically ! ! D44 D(2,6,7,8) 175.6949 calculate D2E/DX2 analytically ! ! D45 D(2,6,7,9) 60.7347 calculate D2E/DX2 analytically ! ! D46 D(10,6,7,3) 178.6634 calculate D2E/DX2 analytically ! ! D47 D(10,6,7,8) 56.1354 calculate D2E/DX2 analytically ! ! D48 D(10,6,7,9) -58.8247 calculate D2E/DX2 analytically ! ! D49 D(1,6,10,11) -56.2345 calculate D2E/DX2 analytically ! ! D50 D(1,6,10,12) 64.6434 calculate D2E/DX2 analytically ! ! D51 D(1,6,10,13) -175.9397 calculate D2E/DX2 analytically ! ! D52 D(2,6,10,11) 60.8576 calculate D2E/DX2 analytically ! ! D53 D(2,6,10,12) -178.2645 calculate D2E/DX2 analytically ! ! D54 D(2,6,10,13) -58.8476 calculate D2E/DX2 analytically ! ! D55 D(7,6,10,11) 176.3369 calculate D2E/DX2 analytically ! ! D56 D(7,6,10,12) -62.7852 calculate D2E/DX2 analytically ! ! D57 D(7,6,10,13) 56.6317 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067803 0.022249 0.018658 2 1 0 0.103646 -0.102871 2.022964 3 6 0 2.639869 0.005895 0.968785 4 6 0 2.297063 0.748649 -0.315366 5 6 0 0.773937 1.134982 -0.361765 6 6 0 0.197205 -0.804676 1.172959 7 6 0 1.734472 -1.197165 1.191452 8 1 0 1.888153 -1.954492 0.419926 9 1 0 1.916380 -1.667980 2.157170 10 6 0 -0.741302 -1.993335 1.361216 11 1 0 -1.782442 -1.671321 1.406446 12 1 0 -0.632790 -2.705815 0.541750 13 1 0 -0.505302 -2.508875 2.292006 14 1 0 -0.924554 -0.219213 -0.610417 15 1 0 0.476412 1.565004 -1.314897 16 1 0 0.624936 1.902653 0.417309 17 1 0 2.866662 1.671614 -0.416206 18 1 0 2.509785 0.131922 -1.190533 19 1 0 3.675814 -0.340651 0.911575 20 1 0 2.579577 0.684164 1.824364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 2.015513 0.000000 3 C 2.869582 2.748737 0.000000 4 C 2.496361 3.317220 1.522578 0.000000 5 C 1.446175 2.769206 2.554781 1.572043 0.000000 6 C 1.444453 1.106251 2.581729 3.006215 2.539738 7 C 2.471965 2.132718 1.522064 2.524520 2.962097 8 H 2.809677 3.030297 2.170124 2.831048 3.375999 9 H 3.371512 2.398663 2.176592 3.478283 3.937869 10 C 2.513691 2.173868 3.947562 4.422789 3.879559 11 H 2.781029 2.529320 4.749888 5.046112 4.187717 12 H 2.834638 3.084096 4.271537 4.609990 4.188907 13 H 3.430176 2.496409 4.238760 5.026241 4.685792 14 H 1.089982 2.829386 3.905082 3.376777 2.186445 15 H 2.110600 3.749944 3.510922 2.231652 1.087153 16 H 2.043215 2.621449 2.821662 2.159756 1.103846 17 H 3.394201 4.090550 2.178130 1.089255 2.161120 18 H 2.849234 4.021342 2.166900 1.091568 2.169368 19 H 3.865704 3.748614 1.093868 2.143108 3.495680 20 H 3.272205 2.605590 1.093481 2.159263 2.871016 6 7 8 9 10 6 C 0.000000 7 C 1.586688 0.000000 8 H 2.179092 1.091977 0.000000 9 H 2.160910 1.089665 1.760939 0.000000 10 C 1.526154 2.606178 2.793129 2.793327 0.000000 11 H 2.173612 3.555240 3.811387 3.774239 1.090739 12 H 2.168328 2.881331 2.633340 3.191387 1.091296 13 H 2.156404 2.819289 3.088794 2.567066 1.089884 14 H 2.186673 3.357609 3.461809 4.222485 2.658652 15 H 3.447139 3.936252 4.170069 4.957918 4.615863 16 H 2.843165 3.382194 4.058730 4.176645 4.235126 17 H 3.972840 3.477974 3.847757 4.321827 5.441368 18 H 3.436762 2.835742 2.707974 3.846933 4.647333 19 H 3.519142 2.140270 2.458035 2.531584 4.737558 20 H 2.883864 2.157355 3.068065 2.466409 4.290891 11 12 13 14 15 11 H 0.000000 12 H 1.771884 0.000000 13 H 1.765446 1.765908 0.000000 14 H 2.629130 2.756049 3.720535 0.000000 15 H 4.793947 4.787209 5.529015 2.375380 0.000000 16 H 4.421216 4.778634 4.924785 2.821251 1.771046 17 H 6.009279 5.685572 6.015067 4.241022 2.555839 18 H 5.330966 4.574859 5.309674 3.500645 2.490743 19 H 5.639870 4.928980 4.908005 4.847122 4.338764 20 H 4.974955 4.843177 4.464378 4.361558 3.879967 16 17 18 19 20 16 H 0.000000 17 H 2.402803 0.000000 18 H 3.045209 1.759998 0.000000 19 H 3.818975 2.543017 2.449858 0.000000 20 H 2.699100 2.465284 3.065852 1.756464 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286163 -1.206607 0.077012 2 1 0 -0.945857 -0.004168 -1.399889 3 6 0 1.209141 1.224958 -0.216342 4 6 0 1.903530 -0.028460 0.298449 5 6 0 1.137738 -1.327824 -0.144873 6 6 0 -1.042849 -0.034859 -0.298325 7 6 0 -0.261791 1.263375 0.172966 8 1 0 -0.381237 1.342187 1.255526 9 1 0 -0.778529 2.109734 -0.278728 10 6 0 -2.514958 -0.044547 0.104104 11 1 0 -3.027526 -0.921217 -0.293935 12 1 0 -2.619323 -0.043891 1.190398 13 1 0 -3.011925 0.844136 -0.284629 14 1 0 -0.805370 -2.025463 0.574967 15 1 0 1.545298 -2.231169 0.302077 16 1 0 1.264447 -1.404377 -1.238748 17 1 0 2.923013 -0.111897 -0.075941 18 1 0 1.951194 -0.027149 1.388975 19 1 0 1.706434 2.103511 0.204837 20 1 0 1.311488 1.293552 -1.302860 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785285 2.1927860 1.5939812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.1130433458 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.286163 -1.206607 0.077012 2 H 2 1.4430 1.100 -0.945857 -0.004168 -1.399889 3 C 3 1.9255 1.100 1.209141 1.224958 -0.216342 4 C 4 1.9255 1.100 1.903530 -0.028460 0.298449 5 C 5 1.9255 1.100 1.137738 -1.327824 -0.144873 6 C 6 1.9255 1.100 -1.042849 -0.034859 -0.298325 7 C 7 1.9255 1.100 -0.261791 1.263375 0.172966 8 H 8 1.4430 1.100 -0.381237 1.342187 1.255526 9 H 9 1.4430 1.100 -0.778529 2.109734 -0.278728 10 C 10 1.9255 1.100 -2.514958 -0.044547 0.104104 11 H 11 1.4430 1.100 -3.027526 -0.921217 -0.293935 12 H 12 1.4430 1.100 -2.619323 -0.043891 1.190398 13 H 13 1.4430 1.100 -3.011925 0.844136 -0.284629 14 H 14 1.4430 1.100 -0.805370 -2.025463 0.574967 15 H 15 1.4430 1.100 1.545298 -2.231169 0.302077 16 H 16 1.4430 1.100 1.264447 -1.404377 -1.238748 17 H 17 1.4430 1.100 2.923013 -0.111897 -0.075941 18 H 18 1.4430 1.100 1.951194 -0.027149 1.388975 19 H 19 1.4430 1.100 1.706434 2.103511 0.204837 20 H 20 1.4430 1.100 1.311488 1.293552 -1.302860 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.52D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557404/Gau-18877.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= 5821347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1277 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 4.16D-15 for 1214 1208. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.431294606 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.83640773D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111 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=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 6.79D+01 3.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 4.90D+00 3.47D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 5.54D-02 2.95D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 1.24D-04 9.63D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.58D-07 3.68D-05. 31 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.44D-10 1.08D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.08D-13 3.00D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 334 with 63 vectors. Isotropic polarizability for W= 0.000000 100.33 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) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31603 -10.23345 -10.22425 -10.20826 -10.20676 Alpha occ. eigenvalues -- -10.18981 -10.18239 -0.90685 -0.81503 -0.79854 Alpha occ. eigenvalues -- -0.71533 -0.66217 -0.63782 -0.59350 -0.53236 Alpha occ. eigenvalues -- -0.50058 -0.47996 -0.47321 -0.45977 -0.43942 Alpha occ. eigenvalues -- -0.41703 -0.40672 -0.40080 -0.37362 -0.36178 Alpha occ. eigenvalues -- -0.36072 -0.34891 Alpha virt. eigenvalues -- -0.16878 0.00013 0.01323 0.01623 0.02023 Alpha virt. eigenvalues -- 0.03623 0.04456 0.04869 0.05282 0.05908 Alpha virt. eigenvalues -- 0.06878 0.07456 0.07856 0.08966 0.09095 Alpha virt. eigenvalues -- 0.09470 0.10237 0.11503 0.12545 0.12943 Alpha virt. eigenvalues -- 0.13435 0.14041 0.14916 0.15343 0.15499 Alpha virt. eigenvalues -- 0.15853 0.16606 0.16826 0.17801 0.18220 Alpha virt. eigenvalues -- 0.18522 0.20157 0.20332 0.20745 0.21509 Alpha virt. eigenvalues -- 0.22034 0.22494 0.23690 0.24178 0.25071 Alpha virt. eigenvalues -- 0.25808 0.26366 0.27334 0.27882 0.28389 Alpha virt. eigenvalues -- 0.29471 0.29847 0.31925 0.34642 0.38106 Alpha virt. eigenvalues -- 0.38894 0.39347 0.40999 0.43218 0.43694 Alpha virt. eigenvalues -- 0.46470 0.47334 0.47782 0.49143 0.49881 Alpha virt. eigenvalues -- 0.52061 0.52713 0.53600 0.54466 0.55209 Alpha virt. eigenvalues -- 0.56429 0.56688 0.57990 0.59326 0.60471 Alpha virt. eigenvalues -- 0.62410 0.63017 0.63399 0.64047 0.64446 Alpha virt. eigenvalues -- 0.65065 0.67110 0.68416 0.70088 0.70976 Alpha virt. eigenvalues -- 0.71757 0.72666 0.72951 0.73679 0.77376 Alpha virt. eigenvalues -- 0.79235 0.80817 0.81932 0.83327 0.87313 Alpha virt. eigenvalues -- 0.88812 0.89006 0.91429 0.93913 0.96137 Alpha virt. eigenvalues -- 0.97677 0.99642 1.01726 1.04863 1.07283 Alpha virt. eigenvalues -- 1.07853 1.12760 1.14462 1.16541 1.18685 Alpha virt. eigenvalues -- 1.19238 1.22194 1.23800 1.24320 1.25589 Alpha virt. eigenvalues -- 1.26915 1.28200 1.28677 1.32384 1.32858 Alpha virt. eigenvalues -- 1.34952 1.36894 1.37406 1.37644 1.38535 Alpha virt. eigenvalues -- 1.43261 1.44433 1.45520 1.48615 1.53449 Alpha virt. eigenvalues -- 1.56889 1.69865 1.71175 1.74132 1.75170 Alpha virt. eigenvalues -- 1.77437 1.79946 1.84419 1.86701 1.87272 Alpha virt. eigenvalues -- 1.90076 1.94164 1.94565 2.01957 2.03757 Alpha virt. eigenvalues -- 2.06896 2.10759 2.15090 2.17574 2.18625 Alpha virt. eigenvalues -- 2.21070 2.22265 2.24975 2.25926 2.26288 Alpha virt. eigenvalues -- 2.28815 2.31581 2.32194 2.34564 2.35849 Alpha virt. eigenvalues -- 2.38682 2.41935 2.43569 2.44443 2.46413 Alpha virt. eigenvalues -- 2.49732 2.55023 2.55739 2.59896 2.63553 Alpha virt. eigenvalues -- 2.66583 2.67415 2.71904 2.72589 2.74934 Alpha virt. eigenvalues -- 2.78745 2.79072 2.80352 2.83152 2.83596 Alpha virt. eigenvalues -- 2.84953 2.86876 2.89774 2.92051 2.97320 Alpha virt. eigenvalues -- 2.98343 3.10782 3.15689 3.21456 3.22095 Alpha virt. eigenvalues -- 3.23442 3.25895 3.28405 3.31218 3.32227 Alpha virt. eigenvalues -- 3.35602 3.37543 3.40042 3.43921 3.44780 Alpha virt. eigenvalues -- 3.46806 3.47984 3.50208 3.50941 3.53309 Alpha virt. eigenvalues -- 3.54170 3.55321 3.57077 3.58214 3.59579 Alpha virt. eigenvalues -- 3.61608 3.63370 3.64280 3.65661 3.67211 Alpha virt. eigenvalues -- 3.68994 3.69892 3.71463 3.75758 3.78385 Alpha virt. eigenvalues -- 3.82550 3.87003 3.91342 4.00265 4.06460 Alpha virt. eigenvalues -- 4.18284 4.20655 4.22400 4.22867 4.25298 Alpha virt. eigenvalues -- 4.26765 4.29188 4.35955 4.39851 4.43323 Alpha virt. eigenvalues -- 4.52581 4.55463 4.73441 23.76230 23.81176 Alpha virt. eigenvalues -- 23.90444 23.95362 23.98846 24.01725 24.09267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.484426 -0.081179 0.081780 0.056299 -0.097316 -0.111084 2 H -0.081179 0.491756 -0.018844 0.017577 -0.025429 0.476339 3 C 0.081780 -0.018844 5.366699 0.127839 -0.000369 0.013912 4 C 0.056299 0.017577 0.127839 5.191824 0.028962 0.023066 5 C -0.097316 -0.025429 -0.000369 0.028962 5.690156 0.078991 6 C -0.111084 0.476339 0.013912 0.023066 0.078991 5.306220 7 C -0.001557 -0.040171 0.080048 -0.041954 0.093474 0.061193 8 H -0.034924 0.005088 -0.050754 -0.000811 0.008367 -0.018502 9 H 0.015429 -0.009689 -0.010531 0.007270 -0.004802 -0.048469 10 C 0.028234 -0.008276 -0.067395 0.027193 -0.102613 0.114185 11 H -0.023274 -0.004273 -0.001054 -0.000718 0.006839 -0.034840 12 H -0.037558 0.004935 -0.005719 0.000685 -0.007862 0.002945 13 H 0.031539 -0.006068 0.004268 0.000036 -0.000145 -0.041937 14 H 0.389333 0.004356 0.002059 0.004630 -0.026264 -0.031465 15 H -0.015420 0.000068 0.009863 -0.028511 0.409378 -0.004628 16 H -0.065607 -0.004151 -0.014114 -0.036015 0.465580 -0.023321 17 H 0.002226 -0.000159 -0.031798 0.415934 -0.025002 -0.002859 18 H -0.012589 -0.000428 -0.070078 0.476775 -0.057508 0.008119 19 H 0.006193 0.000505 0.433006 -0.043473 0.011772 -0.004964 20 H 0.000541 0.000285 0.457483 -0.047645 -0.010965 0.003939 7 8 9 10 11 12 1 C -0.001557 -0.034924 0.015429 0.028234 -0.023274 -0.037558 2 H -0.040171 0.005088 -0.009689 -0.008276 -0.004273 0.004935 3 C 0.080048 -0.050754 -0.010531 -0.067395 -0.001054 -0.005719 4 C -0.041954 -0.000811 0.007270 0.027193 -0.000718 0.000685 5 C 0.093474 0.008367 -0.004802 -0.102613 0.006839 -0.007862 6 C 0.061193 -0.018502 -0.048469 0.114185 -0.034840 0.002945 7 C 5.357180 0.447830 0.417846 -0.044311 0.028380 -0.018593 8 H 0.447830 0.519589 -0.032628 0.001845 -0.000370 0.002745 9 H 0.417846 -0.032628 0.533498 -0.010943 -0.000164 -0.000410 10 C -0.044311 0.001845 -0.010943 5.416928 0.398412 0.443174 11 H 0.028380 -0.000370 -0.000164 0.398412 0.522352 -0.027598 12 H -0.018593 0.002745 -0.000410 0.443174 -0.027598 0.507858 13 H -0.027518 -0.000033 0.003912 0.409106 -0.020452 -0.026661 14 H -0.002773 -0.000017 -0.000210 -0.000576 0.002261 0.001701 15 H -0.003456 0.000037 0.000083 -0.000437 -0.000035 0.000020 16 H 0.013209 -0.000336 -0.000107 0.002516 0.000081 -0.000039 17 H 0.010386 -0.000164 -0.000223 -0.000813 -0.000002 -0.000002 18 H 0.002868 0.000105 -0.000148 0.004294 0.000006 -0.000051 19 H -0.039845 -0.005954 -0.003338 -0.002852 0.000010 0.000028 20 H -0.058715 0.005655 -0.006556 0.004067 -0.000007 -0.000000 13 14 15 16 17 18 1 C 0.031539 0.389333 -0.015420 -0.065607 0.002226 -0.012589 2 H -0.006068 0.004356 0.000068 -0.004151 -0.000159 -0.000428 3 C 0.004268 0.002059 0.009863 -0.014114 -0.031798 -0.070078 4 C 0.000036 0.004630 -0.028511 -0.036015 0.415934 0.476775 5 C -0.000145 -0.026264 0.409378 0.465580 -0.025002 -0.057508 6 C -0.041937 -0.031465 -0.004628 -0.023321 -0.002859 0.008119 7 C -0.027518 -0.002773 -0.003456 0.013209 0.010386 0.002868 8 H -0.000033 -0.000017 0.000037 -0.000336 -0.000164 0.000105 9 H 0.003912 -0.000210 0.000083 -0.000107 -0.000223 -0.000148 10 C 0.409106 -0.000576 -0.000437 0.002516 -0.000813 0.004294 11 H -0.020452 0.002261 -0.000035 0.000081 -0.000002 0.000006 12 H -0.026661 0.001701 0.000020 -0.000039 -0.000002 -0.000051 13 H 0.524360 -0.000222 0.000012 0.000008 -0.000002 0.000004 14 H -0.000222 0.472730 -0.007957 0.004097 -0.000208 -0.000063 15 H 0.000012 -0.007957 0.504661 -0.027187 -0.002252 -0.004332 16 H 0.000008 0.004097 -0.027187 0.457878 -0.009159 0.004864 17 H -0.000002 -0.000208 -0.002252 -0.009159 0.536444 -0.031661 18 H 0.000004 -0.000063 -0.004332 0.004864 -0.031661 0.526936 19 H -0.000021 0.000096 -0.000243 0.000298 -0.002789 -0.006279 20 H 0.000017 -0.000168 0.000032 0.000352 -0.006542 0.005884 19 20 1 C 0.006193 0.000541 2 H 0.000505 0.000285 3 C 0.433006 0.457483 4 C -0.043473 -0.047645 5 C 0.011772 -0.010965 6 C -0.004964 0.003939 7 C -0.039845 -0.058715 8 H -0.005954 0.005655 9 H -0.003338 -0.006556 10 C -0.002852 0.004067 11 H 0.000010 -0.000007 12 H 0.000028 -0.000000 13 H -0.000021 0.000017 14 H 0.000096 -0.000168 15 H -0.000243 0.000032 16 H 0.000298 0.000352 17 H -0.002789 -0.006542 18 H -0.006279 0.005884 19 H 0.543558 -0.032760 20 H -0.032760 0.541924 Mulliken charges: 1 1 C 0.384508 2 H 0.197759 3 C -0.306302 4 C -0.178961 5 C -0.435243 6 C 0.233160 7 C -0.233520 8 H 0.153232 9 H 0.150180 10 C -0.611738 11 H 0.154448 12 H 0.160403 13 H 0.149797 14 H 0.188661 15 H 0.170304 16 H 0.231153 17 H 0.148643 18 H 0.153282 19 H 0.147052 20 H 0.143181 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.573169 3 C -0.016069 4 C 0.122965 5 C -0.033786 6 C 0.430919 7 C 0.069892 10 C -0.147089 APT charges: 1 1 C 0.759579 2 H 0.106615 3 C -0.015457 4 C 0.286549 5 C -0.409659 6 C -0.327509 7 C 0.271968 8 H -0.027440 9 H -0.008742 10 C 0.071120 11 H -0.001089 12 H 0.001501 13 H 0.005965 14 H 0.141334 15 H 0.031296 16 H 0.149910 17 H -0.009019 18 H -0.024585 19 H 0.016897 20 H -0.019236 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.900914 3 C -0.017795 4 C 0.252945 5 C -0.228452 6 C -0.220894 7 C 0.235786 10 C 0.077497 Electronic spatial extent (au): = 820.7162 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0688 Y= -2.7859 Z= -0.4434 Tot= 2.8218 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1683 YY= -33.6641 ZZ= -39.3833 XY= -0.2999 XZ= -0.0122 YZ= -0.2586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5703 YY= 2.0744 ZZ= -3.6447 XY= -0.2999 XZ= -0.0122 YZ= -0.2586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.9134 YYY= -11.0338 ZZZ= -1.9674 XYY= 0.8795 XXY= -3.4750 XXZ= -1.4625 XZZ= 0.5747 YZZ= -2.1069 YYZ= 0.9186 XYZ= 1.8770 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -629.4798 YYYY= -297.4687 ZZZZ= -87.2514 XXXY= -3.3200 XXXZ= 0.9313 YYYX= -1.0077 YYYZ= -5.2678 ZZZX= -1.8919 ZZZY= 1.6245 XXYY= -152.1843 XXZZ= -123.0575 YYZZ= -68.0530 XXYZ= 0.2831 YYXZ= 1.5772 ZZXY= -1.4531 N-N= 3.171130433458D+02 E-N=-1.258218393525D+03 KE= 2.730256388112D+02 Exact polarizability: 112.665 -0.523 105.096 -0.223 -0.604 83.231 Approx polarizability: 116.054 0.257 117.227 0.223 -0.693 98.186 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 --- -327.5878 -34.9498 -0.0004 0.0004 0.0006 7.9196 Low frequencies --- 20.8238 106.8125 182.8355 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.4613272 34.3664912 9.7468852 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 -- -327.5861 106.3637 182.8184 Red. masses -- 1.6688 2.1965 1.0550 Frc consts -- 0.1055 0.0146 0.0208 IR Inten -- 140.9596 0.5651 0.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.14 -0.02 0.02 0.07 0.00 -0.01 0.01 2 1 0.04 0.12 -0.06 0.11 0.10 0.03 0.02 -0.03 0.02 3 6 -0.00 -0.01 0.02 -0.04 0.01 -0.03 -0.00 0.01 0.03 4 6 -0.01 0.00 0.02 0.08 0.02 -0.16 0.01 -0.01 -0.02 5 6 -0.02 -0.03 -0.13 -0.01 -0.01 0.11 -0.00 0.00 -0.03 6 6 -0.02 -0.05 -0.10 0.00 0.01 0.01 0.00 -0.01 0.02 7 6 0.01 -0.02 0.03 0.02 -0.05 0.17 -0.00 -0.01 0.02 8 1 0.01 -0.07 0.03 0.15 -0.22 0.20 -0.01 -0.01 0.02 9 1 -0.04 -0.04 0.04 -0.06 0.01 0.36 -0.01 -0.00 0.03 10 6 0.00 -0.00 -0.03 -0.04 0.00 -0.15 -0.01 0.02 -0.02 11 1 -0.03 0.02 -0.03 -0.00 0.04 -0.27 0.11 -0.26 0.44 12 1 0.04 -0.03 -0.03 -0.16 -0.08 -0.16 -0.04 0.59 -0.03 13 1 0.00 0.01 0.01 0.02 0.04 -0.14 -0.11 -0.26 -0.52 14 1 0.17 0.39 0.80 -0.04 0.04 0.08 0.01 -0.03 -0.01 15 1 0.04 -0.01 -0.14 -0.03 0.05 0.23 0.02 -0.01 -0.06 16 1 0.03 0.19 -0.11 -0.07 -0.23 0.11 -0.03 0.03 -0.03 17 1 -0.01 -0.04 0.04 -0.01 0.02 -0.38 -0.00 0.00 -0.04 18 1 -0.06 -0.04 0.02 0.32 0.06 -0.17 0.03 -0.03 -0.02 19 1 -0.01 -0.02 0.04 0.00 0.01 -0.08 -0.00 -0.01 0.06 20 1 0.00 0.01 0.02 -0.20 0.05 -0.05 0.00 0.05 0.03 4 5 6 A A A Frequencies -- 282.0585 302.7814 307.9474 Red. masses -- 1.8030 2.1631 2.3778 Frc consts -- 0.0845 0.1168 0.1329 IR Inten -- 5.2740 2.2353 1.4022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.11 0.05 -0.10 0.05 0.01 -0.07 -0.05 2 1 0.06 -0.21 0.09 0.12 -0.15 0.15 -0.06 -0.09 -0.15 3 6 0.03 0.06 0.12 -0.05 -0.02 -0.08 -0.06 0.04 0.07 4 6 0.04 -0.03 -0.09 -0.06 0.04 0.05 0.03 0.05 -0.03 5 6 -0.02 -0.00 -0.03 0.06 0.02 -0.09 0.04 -0.01 0.06 6 6 0.01 -0.04 0.10 0.04 -0.07 0.16 -0.01 -0.11 -0.15 7 6 -0.04 0.05 -0.10 -0.01 -0.04 0.05 -0.06 -0.14 -0.03 8 1 -0.22 0.27 -0.13 0.09 0.00 0.06 -0.13 -0.25 -0.03 9 1 0.03 -0.04 -0.35 -0.08 -0.08 0.06 -0.11 -0.13 0.04 10 6 -0.02 0.01 -0.04 -0.02 0.14 -0.07 0.05 0.18 0.07 11 1 -0.04 0.09 -0.20 -0.13 0.27 -0.22 -0.26 0.29 0.22 12 1 -0.15 -0.10 -0.06 -0.23 0.12 -0.09 0.26 0.28 0.09 13 1 0.08 0.08 -0.01 0.25 0.26 -0.13 0.21 0.30 0.12 14 1 0.01 -0.09 0.04 0.10 -0.21 -0.06 0.04 -0.04 0.04 15 1 0.05 -0.02 -0.13 0.17 -0.01 -0.25 0.06 0.05 0.16 16 1 -0.20 0.02 -0.06 -0.01 0.19 -0.11 0.10 -0.09 0.07 17 1 -0.02 -0.00 -0.28 0.01 0.07 0.22 -0.01 0.09 -0.13 18 1 0.24 -0.13 -0.10 -0.24 0.07 0.06 0.13 0.03 -0.03 19 1 -0.03 -0.03 0.36 -0.03 0.04 -0.25 -0.17 0.03 0.22 20 1 0.17 0.29 0.15 -0.14 -0.18 -0.10 0.02 0.19 0.08 7 8 9 A A A Frequencies -- 408.7616 476.2767 550.8430 Red. masses -- 3.8735 2.7375 1.8010 Frc consts -- 0.3813 0.3659 0.3220 IR Inten -- 4.2267 2.8581 8.8341 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.01 -0.12 -0.10 0.06 -0.04 0.01 0.05 2 1 0.26 0.07 0.01 0.04 -0.15 -0.02 0.08 -0.09 -0.05 3 6 -0.14 0.08 0.00 0.13 0.16 -0.06 -0.07 -0.09 0.02 4 6 -0.23 -0.03 -0.08 -0.09 0.07 -0.01 0.05 -0.00 0.04 5 6 -0.03 -0.20 -0.01 -0.16 0.08 0.02 -0.09 0.10 0.03 6 6 0.19 0.06 0.00 0.04 -0.06 -0.02 0.06 0.04 -0.05 7 6 -0.08 0.15 0.05 0.14 -0.08 -0.01 -0.06 -0.03 -0.00 8 1 -0.11 0.15 0.05 0.31 -0.27 0.02 -0.13 -0.01 -0.01 9 1 -0.15 0.08 0.00 -0.03 -0.05 0.24 0.01 -0.01 -0.04 10 6 0.25 0.00 -0.01 0.06 -0.05 -0.01 0.14 -0.00 -0.02 11 1 0.26 -0.01 0.01 0.09 -0.07 0.00 0.15 -0.03 0.02 12 1 0.30 -0.00 -0.01 0.10 -0.08 -0.00 0.23 -0.03 -0.01 13 1 0.20 -0.01 0.02 0.01 -0.07 0.03 0.07 -0.02 0.04 14 1 -0.10 0.06 0.06 -0.15 -0.13 -0.02 -0.12 -0.06 -0.14 15 1 -0.01 -0.09 0.20 0.00 0.08 -0.11 0.01 -0.05 -0.36 16 1 0.05 -0.38 0.02 -0.31 0.16 -0.01 -0.34 0.46 -0.03 17 1 -0.20 0.03 0.01 -0.04 -0.13 0.17 -0.04 -0.01 -0.21 18 1 -0.29 -0.03 -0.07 -0.26 0.13 -0.01 0.28 -0.04 0.03 19 1 0.03 -0.04 0.07 0.05 0.09 0.20 -0.05 0.02 -0.23 20 1 -0.18 0.16 0.01 0.26 0.34 -0.03 -0.17 -0.30 -0.00 10 11 12 A A A Frequencies -- 697.3495 762.8739 795.9591 Red. masses -- 2.5318 2.0177 2.4485 Frc consts -- 0.7254 0.6919 0.9140 IR Inten -- 47.4087 40.5992 12.7456 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.18 0.07 -0.05 0.05 -0.03 0.09 -0.02 0.08 2 1 -0.08 -0.28 0.02 0.17 0.08 0.06 0.08 -0.07 -0.11 3 6 -0.05 -0.07 -0.02 0.02 -0.07 0.06 0.03 -0.04 0.00 4 6 -0.05 -0.08 -0.05 -0.06 -0.02 -0.06 -0.10 -0.12 -0.08 5 6 0.06 0.06 0.00 -0.03 0.21 -0.06 0.10 0.10 0.09 6 6 0.02 0.13 0.06 -0.01 -0.09 0.03 -0.02 -0.05 -0.14 7 6 -0.07 -0.18 -0.09 0.05 -0.04 0.05 -0.01 0.15 0.05 8 1 0.12 -0.35 -0.05 -0.18 0.21 -0.00 -0.01 -0.00 0.06 9 1 -0.04 0.01 0.23 0.12 -0.20 -0.32 0.01 0.20 0.13 10 6 0.03 0.02 0.00 0.07 -0.02 -0.01 -0.08 -0.02 -0.01 11 1 0.18 -0.02 -0.10 -0.00 0.01 0.03 -0.32 0.04 0.18 12 1 -0.07 -0.05 -0.01 0.10 0.02 -0.01 0.20 0.06 0.02 13 1 -0.02 -0.02 -0.02 0.14 0.02 -0.02 -0.05 0.06 0.13 14 1 0.04 0.07 -0.17 0.10 0.02 0.07 0.09 -0.19 -0.20 15 1 -0.03 0.02 0.02 -0.12 0.38 0.39 0.30 0.07 -0.17 16 1 -0.18 -0.12 -0.02 0.08 -0.41 0.00 -0.41 0.12 -0.00 17 1 0.06 0.00 0.23 -0.01 -0.00 0.07 -0.03 -0.05 0.10 18 1 -0.30 -0.04 -0.04 -0.16 -0.10 -0.05 -0.21 -0.08 -0.07 19 1 -0.21 -0.17 0.36 0.05 -0.03 -0.08 0.28 -0.20 0.03 20 1 0.17 0.24 0.02 -0.12 -0.16 0.04 -0.03 0.02 -0.00 13 14 15 A A A Frequencies -- 851.8470 880.0304 902.7917 Red. masses -- 1.6707 1.2932 2.0250 Frc consts -- 0.7143 0.5901 0.9724 IR Inten -- 47.2211 13.3679 39.7992 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.05 -0.01 -0.02 -0.00 0.01 0.08 -0.07 2 1 0.10 -0.26 -0.03 0.05 0.36 0.02 0.01 0.21 0.08 3 6 0.06 0.11 0.01 -0.02 -0.04 -0.04 0.02 0.02 -0.11 4 6 0.15 -0.03 0.01 0.07 0.04 -0.06 0.07 -0.10 0.03 5 6 -0.01 -0.04 -0.06 0.00 -0.04 0.05 -0.05 0.04 0.05 6 6 -0.01 -0.00 -0.02 -0.00 0.02 -0.01 -0.05 -0.11 0.06 7 6 -0.10 0.00 0.03 0.01 -0.05 0.07 -0.10 0.08 0.02 8 1 -0.21 -0.07 0.02 -0.16 0.33 0.02 0.08 0.03 0.05 9 1 -0.15 -0.01 0.05 0.16 -0.17 -0.33 -0.35 -0.03 0.10 10 6 0.00 -0.00 -0.02 -0.00 0.01 -0.01 0.09 -0.06 -0.01 11 1 -0.06 -0.00 0.07 0.02 -0.02 0.03 -0.19 0.11 -0.01 12 1 0.15 -0.00 0.00 0.06 -0.01 0.00 -0.01 0.14 -0.02 13 1 -0.03 0.02 0.07 -0.08 -0.01 0.04 0.45 0.09 -0.13 14 1 -0.08 -0.05 -0.13 -0.07 0.01 -0.01 0.07 0.09 -0.00 15 1 -0.13 -0.04 0.04 0.05 -0.10 -0.14 -0.24 -0.08 -0.04 16 1 -0.24 -0.38 -0.08 -0.16 0.15 0.00 0.16 0.24 0.06 17 1 0.28 -0.07 0.38 0.20 0.00 0.32 0.06 -0.29 0.04 18 1 -0.23 -0.14 0.03 -0.32 0.23 -0.04 0.06 0.07 0.03 19 1 0.06 0.25 -0.30 -0.11 -0.10 0.20 -0.02 -0.11 0.20 20 1 -0.16 -0.11 -0.03 -0.10 0.28 -0.02 0.17 0.27 -0.07 16 17 18 A A A Frequencies -- 942.7343 980.5878 995.4160 Red. masses -- 1.5997 1.4489 1.8946 Frc consts -- 0.8377 0.8209 1.1061 IR Inten -- 25.4909 1.0666 18.0488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 0.05 0.01 0.01 0.00 0.07 0.16 -0.01 2 1 0.42 -0.13 0.04 0.46 0.10 0.06 0.28 -0.11 0.03 3 6 -0.07 -0.10 -0.03 0.04 0.07 -0.05 -0.03 0.04 0.02 4 6 0.07 0.04 0.03 -0.05 -0.08 0.03 -0.05 0.04 0.02 5 6 0.02 0.01 -0.07 0.02 0.02 0.00 -0.05 -0.08 0.01 6 6 -0.02 -0.02 0.02 0.05 0.03 0.03 0.05 -0.06 0.01 7 6 0.02 0.09 -0.02 -0.04 -0.08 0.02 0.11 -0.05 0.00 8 1 0.26 -0.06 0.02 -0.06 0.10 -0.00 0.08 0.09 -0.01 9 1 0.03 0.20 0.18 -0.20 -0.25 -0.12 0.16 -0.10 -0.13 10 6 0.00 -0.00 -0.06 -0.08 0.05 -0.04 -0.07 -0.08 -0.01 11 1 -0.11 -0.04 0.17 0.01 -0.09 0.16 -0.49 0.08 0.17 12 1 0.37 -0.02 -0.02 0.28 -0.09 0.00 0.13 0.16 0.01 13 1 -0.14 0.02 0.19 -0.39 -0.02 0.23 0.24 0.12 0.05 14 1 -0.10 -0.10 -0.07 0.03 -0.02 -0.01 -0.07 0.09 -0.30 15 1 -0.08 0.02 0.06 0.02 0.03 0.00 -0.25 -0.23 -0.12 16 1 0.18 -0.15 -0.03 0.31 0.15 0.04 -0.23 -0.02 -0.02 17 1 0.09 0.26 0.03 -0.13 -0.29 -0.15 -0.09 0.17 -0.10 18 1 0.04 0.09 0.03 0.17 -0.01 0.01 0.06 0.03 0.02 19 1 -0.22 -0.15 0.27 0.02 0.06 -0.03 -0.09 0.11 -0.06 20 1 0.19 0.12 0.02 0.03 0.04 -0.05 -0.08 -0.04 0.01 19 20 21 A A A Frequencies -- 1021.1688 1067.9565 1100.9601 Red. masses -- 1.1132 1.9384 2.7609 Frc consts -- 0.6839 1.3026 1.9717 IR Inten -- 5.2848 4.3429 93.5697 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.13 -0.10 -0.03 2 1 0.03 0.58 0.04 0.07 0.23 0.04 0.15 0.07 -0.03 3 6 -0.04 0.03 -0.01 0.16 -0.09 0.00 -0.02 -0.08 -0.00 4 6 0.01 -0.03 0.04 -0.05 0.14 -0.02 0.07 0.07 -0.00 5 6 0.03 0.02 0.00 -0.02 -0.04 -0.02 -0.19 0.06 -0.02 6 6 0.00 -0.00 -0.00 0.01 0.03 0.02 0.22 0.07 -0.03 7 6 0.01 -0.01 -0.04 -0.14 -0.04 0.02 -0.07 0.03 -0.02 8 1 0.28 0.08 -0.02 -0.12 -0.03 0.02 0.01 -0.06 0.00 9 1 -0.18 -0.10 0.01 -0.30 -0.11 0.05 0.15 0.24 0.12 10 6 -0.00 0.00 0.00 -0.00 -0.02 -0.01 -0.12 -0.03 0.05 11 1 0.01 -0.00 -0.01 -0.11 0.02 0.05 -0.27 0.06 0.04 12 1 -0.02 0.00 0.00 0.07 0.05 -0.00 -0.21 0.08 0.04 13 1 -0.01 -0.01 -0.01 0.07 0.04 0.03 0.03 0.04 0.00 14 1 -0.01 -0.00 0.02 -0.08 0.04 -0.04 0.30 -0.08 0.16 15 1 0.11 0.05 -0.00 0.04 -0.00 0.00 -0.16 0.20 0.23 16 1 -0.43 -0.24 -0.05 -0.18 -0.11 -0.04 -0.04 -0.10 0.01 17 1 -0.00 0.12 -0.03 -0.06 0.33 -0.10 0.05 -0.48 0.07 18 1 0.07 -0.30 0.04 0.02 0.15 -0.02 -0.12 -0.06 0.00 19 1 -0.26 0.16 -0.02 0.45 -0.26 0.03 -0.25 0.02 0.08 20 1 0.22 -0.12 0.01 0.43 -0.24 0.02 0.07 -0.01 0.01 22 23 24 A A A Frequencies -- 1119.2008 1126.2465 1160.3289 Red. masses -- 1.4700 1.7207 1.8120 Frc consts -- 1.0849 1.2859 1.4374 IR Inten -- 3.8309 51.2554 21.4757 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.03 -0.11 0.02 -0.00 -0.01 0.00 0.07 2 1 -0.08 0.12 0.03 0.33 0.06 -0.02 -0.15 -0.27 -0.14 3 6 0.04 0.01 0.01 -0.03 -0.01 0.01 0.01 -0.01 -0.12 4 6 -0.02 -0.01 -0.02 0.03 -0.05 -0.02 -0.02 -0.00 0.12 5 6 0.06 -0.01 -0.01 0.06 0.03 0.00 0.04 0.01 -0.09 6 6 -0.02 0.11 0.03 0.15 -0.02 -0.04 0.02 0.04 -0.11 7 6 -0.03 -0.04 -0.02 0.02 0.02 -0.04 -0.01 -0.01 0.12 8 1 -0.02 -0.00 -0.02 -0.11 -0.22 -0.04 -0.07 0.31 0.09 9 1 0.26 0.17 0.04 -0.27 -0.13 0.02 0.05 -0.12 -0.17 10 6 0.02 -0.10 -0.03 -0.06 -0.02 0.10 0.00 -0.02 0.06 11 1 -0.38 0.08 0.09 -0.05 0.06 -0.10 0.01 0.06 -0.12 12 1 0.15 0.21 -0.02 -0.40 0.03 0.06 -0.23 0.04 0.03 13 1 0.35 0.11 0.02 0.10 -0.03 -0.13 0.11 -0.03 -0.12 14 1 -0.28 0.11 0.05 -0.47 0.26 0.03 -0.17 -0.08 -0.22 15 1 0.40 0.16 0.03 0.12 0.04 -0.06 0.07 0.11 0.09 16 1 0.20 0.09 0.01 0.12 0.09 0.01 -0.12 -0.32 -0.09 17 1 -0.03 -0.24 -0.00 0.09 0.22 0.09 -0.14 -0.15 -0.18 18 1 -0.01 -0.04 -0.03 -0.04 0.04 -0.01 0.31 0.14 0.10 19 1 -0.20 0.19 -0.07 0.16 -0.11 -0.01 -0.12 -0.08 0.20 20 1 -0.00 -0.05 0.00 -0.12 0.03 0.01 0.13 0.20 -0.08 25 26 27 A A A Frequencies -- 1199.5530 1225.1934 1237.9387 Red. masses -- 1.2220 1.3523 1.4419 Frc consts -- 1.0360 1.1960 1.3019 IR Inten -- 22.2423 15.2051 16.0165 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.04 0.01 0.04 0.07 0.00 -0.04 0.12 2 1 0.35 0.38 0.06 0.21 -0.02 -0.05 -0.09 0.39 -0.02 3 6 0.04 -0.01 0.01 0.02 -0.01 0.02 -0.03 0.05 -0.00 4 6 -0.03 0.02 0.01 -0.00 0.03 -0.08 0.01 -0.04 0.02 5 6 0.01 -0.02 -0.03 -0.04 -0.04 0.01 -0.03 0.02 -0.04 6 6 -0.05 -0.07 -0.00 -0.04 -0.03 -0.07 -0.01 0.08 -0.04 7 6 -0.01 0.01 -0.04 -0.02 0.00 0.03 0.02 -0.04 -0.05 8 1 -0.29 -0.33 -0.05 0.22 0.22 0.04 -0.01 -0.05 -0.05 9 1 0.26 0.24 0.07 -0.04 -0.04 -0.02 0.01 -0.02 -0.00 10 6 0.02 0.03 0.04 0.02 0.02 0.05 0.00 -0.04 0.01 11 1 0.16 -0.01 -0.07 0.12 0.03 -0.11 -0.12 0.04 -0.02 12 1 -0.13 -0.07 0.02 -0.18 -0.03 0.03 -0.02 0.10 0.00 13 1 -0.02 -0.05 -0.08 0.02 -0.06 -0.11 0.14 0.03 -0.02 14 1 -0.02 -0.09 -0.21 -0.04 -0.16 -0.33 0.26 -0.39 -0.19 15 1 0.02 -0.03 -0.04 0.07 0.04 0.06 -0.28 -0.05 0.06 16 1 -0.08 -0.11 -0.03 0.39 0.28 0.06 0.31 0.02 0.01 17 1 -0.08 -0.29 -0.05 0.04 0.01 0.05 0.03 0.28 0.00 18 1 0.09 0.34 0.01 -0.18 -0.33 -0.07 0.03 -0.00 0.02 19 1 -0.12 0.10 -0.04 -0.23 0.17 -0.06 0.36 -0.17 -0.02 20 1 -0.10 0.04 0.00 0.29 -0.21 0.03 -0.21 0.11 -0.02 28 29 30 A A A Frequencies -- 1271.8054 1298.4841 1324.9926 Red. masses -- 1.2519 1.2655 1.2767 Frc consts -- 1.1930 1.2572 1.3206 IR Inten -- 0.1631 38.7265 11.1533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.04 -0.04 -0.03 -0.02 0.01 0.00 -0.05 2 1 0.31 -0.09 0.01 0.24 -0.13 -0.03 0.49 -0.11 0.03 3 6 0.04 0.03 -0.08 0.02 0.01 0.07 -0.06 0.04 0.00 4 6 -0.02 -0.04 0.01 -0.02 -0.04 -0.04 0.03 0.05 0.03 5 6 0.02 0.03 0.04 0.05 0.03 0.01 -0.01 -0.02 0.01 6 6 -0.01 0.03 -0.00 -0.02 0.06 -0.04 -0.08 0.02 -0.01 7 6 -0.03 -0.02 0.05 -0.02 -0.01 -0.01 -0.03 -0.05 -0.03 8 1 -0.31 -0.09 0.02 0.34 0.24 0.02 0.30 0.15 -0.01 9 1 0.40 0.21 -0.03 -0.11 -0.04 0.03 0.16 0.08 -0.01 10 6 0.00 -0.01 0.03 0.01 -0.02 0.03 0.01 -0.01 0.04 11 1 0.01 0.02 -0.04 -0.01 0.05 -0.09 0.06 0.03 -0.10 12 1 -0.09 0.02 0.02 -0.08 0.06 0.02 -0.05 0.03 0.03 13 1 0.07 -0.01 -0.05 0.10 -0.01 -0.06 0.09 -0.02 -0.09 14 1 0.18 0.01 0.25 0.23 -0.08 0.19 0.06 0.04 0.07 15 1 -0.19 -0.15 -0.12 -0.22 -0.21 -0.22 0.24 0.11 0.06 16 1 -0.01 0.01 0.03 -0.02 -0.16 0.00 -0.17 -0.01 -0.01 17 1 -0.00 0.46 -0.04 0.01 -0.05 0.03 0.00 -0.22 0.02 18 1 0.00 -0.31 0.01 0.01 0.58 -0.04 0.03 -0.23 0.04 19 1 -0.13 0.09 -0.02 -0.12 0.13 -0.04 0.48 -0.28 0.02 20 1 0.21 0.06 -0.07 0.04 -0.21 0.06 -0.13 0.07 -0.00 31 32 33 A A A Frequencies -- 1344.5515 1380.3544 1397.3827 Red. masses -- 1.3291 1.3634 1.3709 Frc consts -- 1.4156 1.5306 1.5772 IR Inten -- 4.8946 0.1064 2.2737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.02 -0.01 0.02 0.01 0.02 -0.02 2 1 0.22 -0.14 0.01 -0.02 0.00 0.00 -0.04 -0.01 0.00 3 6 0.02 -0.04 -0.01 -0.12 0.04 -0.01 -0.08 0.07 -0.00 4 6 0.01 0.00 0.01 0.01 0.06 -0.03 0.03 -0.10 -0.00 5 6 -0.03 -0.06 0.01 0.05 0.03 0.02 -0.06 -0.03 -0.03 6 6 -0.05 0.08 0.00 -0.02 0.03 0.00 0.02 -0.02 0.01 7 6 0.09 0.05 -0.00 0.07 0.01 0.02 0.00 -0.02 0.02 8 1 -0.30 -0.22 -0.03 -0.33 -0.18 -0.01 -0.10 0.01 0.01 9 1 -0.42 -0.28 -0.04 -0.06 -0.11 -0.05 0.21 0.10 -0.00 10 6 0.01 -0.03 0.01 0.01 -0.02 -0.01 -0.02 0.01 -0.00 11 1 -0.04 0.03 -0.05 -0.06 0.02 0.01 0.06 -0.04 0.02 12 1 -0.02 0.09 0.01 -0.02 0.05 -0.01 0.05 -0.04 0.00 13 1 0.10 0.01 -0.01 0.01 0.01 0.04 0.04 0.03 -0.02 14 1 0.44 -0.23 0.04 0.01 -0.04 0.01 0.07 -0.02 -0.03 15 1 0.35 0.16 0.09 -0.16 -0.21 -0.23 0.28 0.28 0.28 16 1 -0.12 0.07 -0.01 0.09 -0.16 0.03 -0.08 0.19 -0.04 17 1 0.00 0.05 -0.01 -0.01 -0.46 0.03 0.08 0.22 0.03 18 1 0.00 -0.00 0.01 -0.07 -0.12 -0.03 0.00 0.48 -0.00 19 1 -0.20 0.07 0.02 0.17 -0.15 0.04 0.13 -0.03 -0.04 20 1 -0.08 0.08 -0.01 0.52 -0.30 0.03 0.47 -0.27 0.02 34 35 36 A A A Frequencies -- 1423.5411 1451.4181 1475.8496 Red. masses -- 1.2317 1.2002 1.3834 Frc consts -- 1.4705 1.4897 1.7754 IR Inten -- 3.4690 29.5877 5.5012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.03 -0.02 0.00 -0.12 0.07 -0.00 2 1 -0.05 0.03 -0.01 0.04 -0.02 0.00 -0.12 0.04 -0.02 3 6 0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.01 0.01 -0.00 4 6 -0.00 0.01 -0.00 -0.02 0.02 -0.01 -0.03 0.03 -0.02 5 6 0.01 0.00 0.00 0.11 -0.03 -0.03 0.04 -0.03 0.01 6 6 0.02 -0.01 -0.00 0.00 0.01 0.00 0.08 -0.02 -0.01 7 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.05 0.01 0.01 8 1 -0.03 -0.01 0.00 -0.01 -0.02 -0.00 0.23 -0.17 0.05 9 1 -0.02 0.00 0.01 -0.03 -0.02 -0.00 0.16 0.00 -0.23 10 6 -0.13 0.00 0.03 -0.00 -0.01 0.01 -0.01 0.03 -0.02 11 1 0.47 -0.20 -0.25 0.01 0.02 -0.06 -0.02 -0.17 0.41 12 1 0.57 0.01 0.09 0.02 0.07 0.01 -0.21 -0.35 -0.03 13 1 0.45 0.20 -0.23 0.00 -0.00 0.01 0.17 0.11 -0.02 14 1 0.03 -0.03 -0.00 -0.01 -0.04 0.02 0.37 -0.22 0.02 15 1 -0.02 -0.04 -0.06 -0.48 0.02 0.57 0.09 -0.03 -0.03 16 1 0.03 -0.04 0.01 -0.34 0.50 -0.11 -0.03 0.01 -0.01 17 1 -0.01 -0.04 0.00 -0.02 -0.14 0.01 0.07 -0.10 0.25 18 1 0.00 -0.06 -0.00 0.02 -0.04 -0.02 0.28 -0.10 -0.02 19 1 -0.02 -0.00 0.01 -0.01 0.04 -0.09 0.02 -0.05 0.09 20 1 -0.01 0.01 -0.00 0.06 0.06 0.02 -0.05 -0.08 -0.01 37 38 39 A A A Frequencies -- 1482.1931 1488.6415 1495.2447 Red. masses -- 1.0864 1.0707 1.0410 Frc consts -- 1.4063 1.3979 1.3713 IR Inten -- 14.1180 8.7501 14.3355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.01 -0.00 0.00 2 1 0.03 0.01 0.01 -0.05 0.01 0.00 0.06 -0.01 -0.02 3 6 0.04 0.06 -0.04 0.00 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.00 -0.01 -0.02 0.00 -0.02 0.01 -0.00 0.01 5 6 0.00 -0.00 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 6 6 -0.01 -0.00 0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.02 7 6 0.02 -0.01 -0.01 -0.03 0.03 0.02 0.00 -0.01 -0.00 8 1 -0.13 0.10 -0.03 0.20 -0.29 0.06 -0.03 0.09 -0.01 9 1 -0.03 0.06 0.14 0.13 -0.07 -0.31 -0.03 0.03 0.08 10 6 0.00 -0.00 0.00 0.00 -0.04 0.00 -0.01 -0.02 -0.04 11 1 -0.02 0.03 -0.03 0.10 0.10 -0.39 0.36 -0.32 0.19 12 1 0.02 0.00 0.01 0.05 0.53 0.01 -0.36 0.27 -0.06 13 1 -0.02 -0.03 -0.03 -0.22 -0.02 0.29 0.20 0.35 0.53 14 1 -0.03 0.02 0.00 0.03 -0.01 -0.01 -0.03 0.01 -0.01 15 1 -0.05 0.01 0.08 0.05 0.01 -0.03 -0.01 -0.00 0.01 16 1 -0.03 0.08 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.00 17 1 0.03 0.02 0.06 0.08 0.01 0.25 -0.05 0.00 -0.14 18 1 0.06 -0.04 -0.01 0.27 -0.01 -0.02 -0.16 0.01 0.01 19 1 -0.14 -0.17 0.61 -0.01 -0.01 0.05 -0.01 -0.00 0.03 20 1 -0.33 -0.60 -0.10 -0.01 -0.06 -0.01 -0.03 -0.02 -0.00 40 41 42 A A A Frequencies -- 1507.2357 1509.6944 2927.6910 Red. masses -- 1.1752 1.3594 1.0744 Frc consts -- 1.5730 1.8254 5.4257 IR Inten -- 18.7612 34.5829 73.1180 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.00 -0.10 0.07 -0.01 -0.00 0.00 -0.00 2 1 0.08 -0.03 0.00 -0.12 0.07 -0.01 -0.07 -0.07 0.95 3 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 4 6 -0.06 0.00 -0.04 -0.01 0.02 0.00 0.00 -0.00 -0.00 5 6 -0.03 0.01 -0.00 0.03 -0.02 0.01 -0.00 0.00 0.02 6 6 -0.04 0.02 -0.01 0.08 -0.07 0.00 0.01 0.00 -0.07 7 6 0.04 -0.01 -0.01 0.01 -0.05 -0.03 -0.00 -0.00 0.00 8 1 -0.18 0.19 -0.04 -0.22 0.48 -0.08 0.00 -0.00 -0.04 9 1 -0.12 0.02 0.22 -0.02 0.23 0.50 -0.01 0.02 -0.00 10 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 11 1 0.06 -0.08 0.11 -0.03 0.11 -0.22 -0.00 -0.01 -0.00 12 1 -0.06 -0.06 -0.01 0.04 0.24 0.01 0.00 0.00 -0.03 13 1 0.10 0.07 0.03 -0.21 -0.08 0.11 -0.00 0.01 -0.00 14 1 -0.17 0.11 -0.00 0.30 -0.16 0.01 0.00 0.01 -0.01 15 1 -0.04 0.01 0.00 0.12 -0.02 -0.06 0.01 -0.03 0.02 16 1 0.03 -0.00 -0.00 -0.01 -0.03 0.00 0.05 -0.02 -0.27 17 1 0.18 0.04 0.57 -0.00 -0.07 0.03 -0.01 0.00 0.00 18 1 0.61 -0.02 -0.05 0.05 -0.07 0.00 0.00 0.00 0.01 19 1 -0.00 0.03 -0.11 0.05 -0.00 -0.08 0.00 0.01 0.00 20 1 0.07 0.11 0.02 0.03 0.10 0.01 -0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 2967.6989 3033.0197 3044.7562 Red. masses -- 1.0687 1.0602 1.0357 Frc consts -- 5.5457 5.7464 5.6568 IR Inten -- 34.4831 17.4465 17.4607 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 1 -0.02 -0.02 0.27 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.03 0.05 -0.04 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 5 6 0.02 -0.01 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 0.00 0.00 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 8 1 0.00 0.00 -0.02 0.01 -0.00 -0.05 0.01 -0.00 -0.06 9 1 0.00 0.00 0.00 -0.02 0.04 -0.02 0.02 -0.03 0.02 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.05 0.01 -0.02 11 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.27 -0.47 -0.22 12 1 0.00 0.00 -0.02 -0.00 0.00 0.02 -0.05 0.00 0.62 13 1 0.00 0.00 0.00 -0.01 0.01 -0.00 -0.22 0.41 -0.18 14 1 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.01 -0.00 15 1 -0.05 0.11 -0.07 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 -0.14 0.04 0.94 0.00 0.00 0.01 -0.00 0.00 0.01 17 1 0.02 0.00 -0.00 0.04 -0.00 -0.02 -0.01 0.00 0.01 18 1 -0.00 0.00 -0.05 -0.00 -0.00 -0.05 -0.00 0.00 -0.02 19 1 0.01 0.02 0.01 -0.30 -0.54 -0.27 0.02 0.03 0.02 20 1 -0.00 -0.00 0.00 -0.06 -0.03 0.73 -0.00 -0.00 -0.00 46 47 48 A A A Frequencies -- 3052.3825 3059.0459 3073.5954 Red. masses -- 1.0735 1.0641 1.0890 Frc consts -- 5.8927 5.8667 6.0614 IR Inten -- 8.9493 23.7501 36.9480 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 1 -0.00 0.00 0.04 -0.00 -0.00 -0.01 0.00 0.00 -0.00 3 6 0.01 0.02 0.04 0.01 0.01 0.02 -0.02 -0.04 -0.06 4 6 -0.01 0.00 -0.02 -0.03 0.00 -0.05 -0.03 0.00 -0.02 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 0.02 -0.02 -0.04 -0.02 0.02 0.03 0.01 -0.02 -0.01 8 1 -0.07 0.04 0.67 0.05 -0.03 -0.47 -0.03 0.01 0.24 9 1 -0.16 0.26 -0.16 0.14 -0.23 0.14 -0.12 0.20 -0.11 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.03 -0.05 -0.02 0.01 0.01 0.00 -0.00 -0.01 -0.00 12 1 -0.01 0.00 0.05 0.00 -0.00 -0.01 -0.00 0.00 0.01 13 1 -0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 15 1 -0.01 0.02 -0.01 -0.02 0.03 -0.02 -0.01 0.02 -0.01 16 1 -0.00 0.00 0.03 -0.00 0.00 0.02 0.00 0.00 -0.00 17 1 0.14 -0.01 -0.06 0.35 -0.03 -0.15 0.29 -0.02 -0.12 18 1 0.01 -0.00 0.35 0.02 0.00 0.70 0.01 -0.00 0.36 19 1 -0.18 -0.32 -0.15 -0.08 -0.13 -0.06 0.27 0.47 0.22 20 1 0.03 0.03 -0.32 0.02 0.01 -0.14 -0.05 -0.04 0.54 49 50 51 A A A Frequencies -- 3109.8051 3111.0629 3113.3549 Red. masses -- 1.1039 1.1036 1.1037 Frc consts -- 6.2897 6.2934 6.3032 IR Inten -- 5.0156 23.3692 19.1066 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 1 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 -0.00 0.00 -0.01 3 6 0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 0.01 4 6 0.01 -0.00 -0.01 -0.01 0.00 0.01 -0.06 0.01 0.06 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 0.02 -0.04 0.06 -0.02 0.03 -0.04 0.00 -0.01 0.01 8 1 0.05 -0.03 -0.39 -0.03 0.02 0.28 0.01 -0.01 -0.08 9 1 -0.32 0.52 -0.28 0.23 -0.38 0.21 -0.06 0.09 -0.05 10 6 -0.02 -0.01 -0.05 -0.02 -0.04 -0.06 0.00 0.00 0.00 11 1 0.17 0.29 0.12 0.27 0.48 0.21 -0.02 -0.03 -0.01 12 1 -0.04 -0.00 0.45 -0.05 -0.01 0.55 0.00 0.00 -0.01 13 1 0.06 -0.12 0.04 0.00 -0.02 -0.01 0.01 -0.01 0.01 14 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 15 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.02 -0.05 0.02 16 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.04 17 1 -0.09 0.01 0.03 0.10 -0.01 -0.04 0.79 -0.06 -0.29 18 1 0.00 0.00 0.04 -0.00 -0.00 -0.05 -0.03 -0.00 -0.48 19 1 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.02 -0.03 -0.01 20 1 0.01 0.01 -0.09 -0.01 -0.00 0.06 0.01 0.01 -0.14 52 53 54 A A A Frequencies -- 3118.1340 3127.9036 3139.7800 Red. masses -- 1.1027 1.0898 1.0920 Frc consts -- 6.3166 6.2822 6.3424 IR Inten -- 18.7477 5.5971 3.2839 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.02 0.04 -0.02 -0.04 -0.05 0.03 2 1 0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 0.02 -0.06 0.04 0.02 -0.04 0.02 6 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.01 -0.01 -0.06 -0.00 0.00 0.01 0.00 -0.00 -0.01 9 1 -0.05 0.09 -0.05 0.00 -0.00 0.00 0.00 -0.01 0.00 10 6 0.01 -0.08 0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 0.20 0.32 0.16 -0.01 -0.02 -0.01 0.01 0.01 0.01 12 1 0.03 -0.02 -0.28 -0.00 0.00 0.01 0.00 -0.00 -0.02 13 1 -0.39 0.69 -0.31 0.02 -0.03 0.02 -0.01 0.02 -0.01 14 1 -0.03 -0.04 0.03 -0.26 -0.41 0.25 0.39 0.62 -0.38 15 1 -0.01 0.02 -0.01 -0.31 0.68 -0.34 -0.21 0.45 -0.23 16 1 0.00 -0.00 -0.01 0.02 -0.02 -0.10 0.01 -0.01 -0.07 17 1 0.00 -0.00 -0.00 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 18 1 -0.00 0.00 -0.01 -0.00 -0.00 -0.06 -0.00 -0.00 -0.04 19 1 -0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 20 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.179850 823.035723 1132.222392 X 0.999985 -0.004190 -0.003645 Y 0.004178 0.999985 -0.003428 Z 0.003659 0.003413 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21014 0.10524 0.07650 Rotational constants (GHZ): 4.37853 2.19279 1.59398 1 imaginary frequencies ignored. Zero-point vibrational energy 480992.1 (Joules/Mol) 114.95988 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 153.03 263.03 405.82 435.63 443.07 (Kelvin) 588.12 685.26 792.54 1003.33 1097.61 1145.21 1225.62 1266.17 1298.92 1356.38 1410.85 1432.18 1469.23 1536.55 1584.04 1610.28 1620.42 1669.45 1725.89 1762.78 1781.12 1829.84 1868.23 1906.37 1934.51 1986.02 2010.52 2048.16 2088.27 2123.42 2132.55 2141.82 2151.32 2168.58 2172.11 4212.29 4269.86 4363.84 4380.72 4391.70 4401.28 4422.22 4474.32 4476.13 4479.42 4486.30 4500.36 4517.44 Zero-point correction= 0.183200 (Hartree/Particle) Thermal correction to Energy= 0.190229 Thermal correction to Enthalpy= 0.191173 Thermal correction to Gibbs Free Energy= 0.152464 Sum of electronic and zero-point Energies= -274.248094 Sum of electronic and thermal Energies= -274.241066 Sum of electronic and thermal Enthalpies= -274.240121 Sum of electronic and thermal Free Energies= -274.278831 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.371 27.435 81.471 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.443 Vibrational 117.593 21.474 14.397 Vibration 1 0.605 1.944 3.334 Vibration 2 0.630 1.863 2.299 Vibration 3 0.681 1.707 1.521 Vibration 4 0.694 1.668 1.401 Vibration 5 0.698 1.659 1.373 Vibration 6 0.773 1.451 0.931 Vibration 7 0.833 1.303 0.720 Vibration 8 0.906 1.138 0.542 Q Log10(Q) Ln(Q) Total Bot 0.743934D-70 -70.128466 -161.476760 Total V=0 0.137314D+15 14.137716 32.553294 Vib (Bot) 0.891612D-83 -83.049824 -191.229287 Vib (Bot) 1 0.192704D+01 0.284891 0.655986 Vib (Bot) 2 0.109756D+01 0.040428 0.093088 Vib (Bot) 3 0.680895D+00 -0.166920 -0.384347 Vib (Bot) 4 0.627112D+00 -0.202655 -0.466631 Vib (Bot) 5 0.614772D+00 -0.211286 -0.486505 Vib (Bot) 6 0.433225D+00 -0.363287 -0.836498 Vib (Bot) 7 0.352273D+00 -0.453121 -1.043349 Vib (Bot) 8 0.284664D+00 -0.545667 -1.256446 Vib (V=0) 0.164573D+02 1.216358 2.800767 Vib (V=0) 1 0.249085D+01 0.396348 0.912624 Vib (V=0) 2 0.170608D+01 0.232000 0.534200 Vib (V=0) 3 0.134476D+01 0.128644 0.296215 Vib (V=0) 4 0.130204D+01 0.114625 0.263933 Vib (V=0) 5 0.129243D+01 0.111407 0.256524 Vib (V=0) 6 0.116158D+01 0.065048 0.149778 Vib (V=0) 7 0.111163D+01 0.045962 0.105831 Vib (V=0) 8 0.107536D+01 0.031552 0.072651 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.221852D+06 5.346064 12.309768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009084 0.000015679 0.000015182 2 1 -0.000013761 0.000000540 -0.000005141 3 6 0.000007995 -0.000008291 0.000006629 4 6 0.000003332 0.000001527 0.000009314 5 6 0.000002679 0.000001332 -0.000015405 6 6 -0.000018211 -0.000000001 0.000001562 7 6 -0.000007486 0.000004880 0.000008543 8 1 0.000012678 0.000000528 0.000011769 9 1 -0.000017070 0.000004073 0.000011844 10 6 -0.000004098 -0.000001680 -0.000010961 11 1 -0.000005724 0.000001192 -0.000024005 12 1 -0.000000204 -0.000000919 -0.000005631 13 1 -0.000013787 0.000001947 -0.000008878 14 1 0.000012922 -0.000008292 -0.000023570 15 1 0.000017809 -0.000009682 -0.000011735 16 1 -0.000000209 -0.000004143 -0.000013441 17 1 0.000008507 0.000000119 0.000014833 18 1 0.000019362 -0.000004603 0.000008277 19 1 -0.000003564 -0.000000018 0.000023847 20 1 -0.000010251 0.000005814 0.000006967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024005 RMS 0.000010529 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011219 RMS 0.000003252 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00487 0.00163 0.00192 0.00466 0.01231 Eigenvalues --- 0.01674 0.02436 0.02888 0.03156 0.03318 Eigenvalues --- 0.03819 0.03880 0.03940 0.04229 0.04488 Eigenvalues --- 0.04517 0.04967 0.05321 0.05619 0.05893 Eigenvalues --- 0.06667 0.06856 0.07758 0.07936 0.09130 Eigenvalues --- 0.10095 0.11526 0.12267 0.12693 0.14350 Eigenvalues --- 0.14893 0.16563 0.17816 0.20077 0.20739 Eigenvalues --- 0.23750 0.25887 0.26346 0.28903 0.29719 Eigenvalues --- 0.31293 0.32670 0.32687 0.33310 0.33393 Eigenvalues --- 0.33546 0.33581 0.33739 0.34180 0.34265 Eigenvalues --- 0.34497 0.34609 0.34699 0.35924 Eigenvectors required to have negative eigenvalues: D6 D10 D4 D11 D3 1 -0.35016 0.33743 -0.33414 0.33096 -0.26326 D7 D1 D8 D12 D5 1 0.25051 -0.24724 0.24404 0.21990 -0.21859 Angle between quadratic step and forces= 66.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019824 RMS(Int)= 0.00000003 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 2.73287 -0.00000 0.00000 -0.00002 -0.00002 2.73286 R2 2.72962 0.00000 0.00000 -0.00000 -0.00000 2.72962 R3 2.05977 0.00000 0.00000 0.00001 0.00001 2.05978 R4 2.09051 0.00000 0.00000 -0.00002 -0.00002 2.09049 R5 2.87726 0.00000 0.00000 0.00002 0.00002 2.87727 R6 2.87628 0.00000 0.00000 -0.00000 -0.00000 2.87628 R7 2.06711 -0.00000 0.00000 -0.00000 -0.00000 2.06711 R8 2.06638 -0.00000 0.00000 -0.00000 -0.00000 2.06638 R9 2.97073 0.00000 0.00000 -0.00000 -0.00000 2.97073 R10 2.05839 0.00000 0.00000 0.00000 0.00000 2.05840 R11 2.06276 0.00000 0.00000 0.00001 0.00001 2.06278 R12 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05442 R13 2.08597 -0.00001 0.00000 0.00000 0.00000 2.08597 R14 2.99841 0.00001 0.00000 0.00007 0.00007 2.99847 R15 2.88401 0.00000 0.00000 0.00001 0.00001 2.88403 R16 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R17 2.05917 -0.00000 0.00000 0.00000 0.00000 2.05917 R18 2.06120 -0.00000 0.00000 -0.00000 -0.00000 2.06120 R19 2.06225 -0.00000 0.00000 -0.00000 -0.00000 2.06225 R20 2.05958 -0.00000 0.00000 -0.00000 -0.00000 2.05958 A1 2.14589 0.00001 0.00000 0.00015 0.00015 2.14604 A2 2.06705 -0.00001 0.00000 -0.00009 -0.00009 2.06695 A3 2.06985 -0.00000 0.00000 -0.00006 -0.00006 2.06979 A4 1.95524 -0.00000 0.00000 0.00006 0.00006 1.95529 A5 1.90040 0.00000 0.00000 0.00000 0.00000 1.90040 A6 1.92293 -0.00000 0.00000 -0.00006 -0.00006 1.92288 A7 1.89715 -0.00000 0.00000 -0.00002 -0.00002 1.89713 A8 1.92092 0.00000 0.00000 0.00001 0.00001 1.92094 A9 1.86466 0.00000 0.00000 0.00000 0.00000 1.86466 A10 1.94220 0.00000 0.00000 0.00008 0.00008 1.94227 A11 1.95379 -0.00000 0.00000 -0.00007 -0.00007 1.95371 A12 1.93554 -0.00000 0.00000 0.00002 0.00002 1.93555 A13 1.87097 -0.00000 0.00000 0.00001 0.00001 1.87098 A14 1.87968 0.00000 0.00000 -0.00004 -0.00004 1.87965 A15 1.87822 0.00000 0.00000 0.00000 0.00000 1.87823 A16 1.94667 -0.00000 0.00000 0.00011 0.00011 1.94678 A17 1.95593 0.00000 0.00000 -0.00004 -0.00004 1.95589 A18 1.84510 -0.00000 0.00000 -0.00006 -0.00006 1.84504 A19 1.96952 -0.00000 0.00000 -0.00004 -0.00004 1.96948 A20 1.85549 0.00000 0.00000 0.00002 0.00002 1.85551 A21 1.88257 0.00000 0.00000 -0.00000 -0.00000 1.88257 A22 1.80835 0.00000 0.00000 0.00021 0.00021 1.80856 A23 1.90570 -0.00001 0.00000 -0.00014 -0.00014 1.90555 A24 2.01710 0.00000 0.00000 -0.00006 -0.00006 2.01704 A25 1.80278 0.00000 0.00000 0.00000 0.00000 1.80279 A26 1.92551 -0.00000 0.00000 0.00003 0.00003 1.92554 A27 1.98416 0.00000 0.00000 -0.00001 -0.00001 1.98415 A28 1.95962 0.00000 0.00000 0.00004 0.00004 1.95965 A29 1.94025 -0.00001 0.00000 -0.00007 -0.00007 1.94018 A30 1.95181 0.00001 0.00000 0.00002 0.00002 1.95184 A31 1.87515 0.00001 0.00000 0.00009 0.00009 1.87524 A32 1.85350 -0.00001 0.00000 -0.00007 -0.00007 1.85342 A33 1.87866 0.00000 0.00000 -0.00001 -0.00001 1.87865 A34 1.94138 -0.00000 0.00000 -0.00002 -0.00002 1.94136 A35 1.93341 0.00000 0.00000 0.00000 0.00000 1.93342 A36 1.91836 0.00000 0.00000 0.00003 0.00003 1.91839 A37 1.89526 -0.00000 0.00000 -0.00003 -0.00003 1.89523 A38 1.88696 0.00000 0.00000 0.00002 0.00002 1.88699 A39 1.88698 -0.00000 0.00000 -0.00001 -0.00001 1.88696 D1 0.80379 -0.00000 0.00000 -0.00031 -0.00031 0.80348 D2 3.03108 -0.00000 0.00000 -0.00030 -0.00030 3.03078 D3 -1.20565 -0.00000 0.00000 -0.00036 -0.00036 -1.20601 D4 -2.30720 0.00000 0.00000 -0.00004 -0.00004 -2.30724 D5 -0.07991 0.00000 0.00000 -0.00003 -0.00003 -0.07994 D6 1.96655 0.00000 0.00000 -0.00009 -0.00009 1.96646 D7 1.10710 0.00000 0.00000 0.00008 0.00008 1.10717 D8 -0.80502 0.00000 0.00000 0.00003 0.00003 -0.80499 D9 -3.06776 0.00000 0.00000 0.00023 0.00023 -3.06753 D10 -2.06515 -0.00000 0.00000 -0.00020 -0.00020 -2.06534 D11 2.30592 -0.00000 0.00000 -0.00024 -0.00024 2.30568 D12 0.04318 -0.00000 0.00000 -0.00004 -0.00004 0.04314 D13 0.93364 -0.00000 0.00000 -0.00032 -0.00032 0.93332 D14 3.02691 -0.00000 0.00000 -0.00031 -0.00031 3.02660 D15 -1.15836 -0.00000 0.00000 -0.00034 -0.00034 -1.15870 D16 3.03255 -0.00000 0.00000 -0.00031 -0.00031 3.03224 D17 -1.15737 -0.00000 0.00000 -0.00030 -0.00030 -1.15766 D18 0.94055 -0.00000 0.00000 -0.00033 -0.00033 0.94022 D19 -1.21101 -0.00000 0.00000 -0.00034 -0.00034 -1.21135 D20 0.88226 -0.00000 0.00000 -0.00032 -0.00032 0.88193 D21 2.98017 -0.00000 0.00000 -0.00035 -0.00035 2.97982 D22 -0.96165 0.00000 0.00000 -0.00006 -0.00006 -0.96171 D23 1.13959 0.00000 0.00000 0.00004 0.00004 1.13963 D24 -3.04322 0.00000 0.00000 -0.00000 -0.00000 -3.04322 D25 -3.06245 -0.00000 0.00000 -0.00008 -0.00008 -3.06253 D26 -0.96121 0.00000 0.00000 0.00001 0.00001 -0.96119 D27 1.13917 -0.00000 0.00000 -0.00003 -0.00003 1.13914 D28 1.18414 -0.00000 0.00000 -0.00008 -0.00008 1.18406 D29 -2.99780 0.00000 0.00000 0.00001 0.00001 -2.99779 D30 -0.89743 -0.00000 0.00000 -0.00003 -0.00003 -0.89746 D31 -0.80721 0.00000 0.00000 0.00051 0.00051 -0.80670 D32 -3.02716 0.00000 0.00000 0.00050 0.00050 -3.02665 D33 1.19582 0.00000 0.00000 0.00051 0.00051 1.19634 D34 -2.94888 0.00000 0.00000 0.00055 0.00055 -2.94833 D35 1.11436 0.00000 0.00000 0.00054 0.00054 1.11490 D36 -0.94584 0.00000 0.00000 0.00055 0.00055 -0.94529 D37 1.31760 0.00000 0.00000 0.00056 0.00056 1.31816 D38 -0.90234 0.00000 0.00000 0.00055 0.00055 -0.90180 D39 -2.96255 0.00000 0.00000 0.00056 0.00056 -2.96199 D40 0.83763 -0.00001 0.00000 0.00015 0.00015 0.83777 D41 -1.30089 0.00000 0.00000 0.00014 0.00014 -1.30075 D42 2.97586 -0.00000 0.00000 0.00015 0.00015 2.97601 D43 -1.07821 -0.00001 0.00000 -0.00004 -0.00004 -1.07825 D44 3.06645 0.00000 0.00000 -0.00004 -0.00004 3.06641 D45 1.06002 -0.00000 0.00000 -0.00004 -0.00004 1.05998 D46 3.11827 -0.00001 0.00000 -0.00007 -0.00007 3.11819 D47 0.97975 -0.00000 0.00000 -0.00008 -0.00008 0.97967 D48 -1.02668 -0.00000 0.00000 -0.00007 -0.00007 -1.02676 D49 -0.98148 -0.00000 0.00000 -0.00006 -0.00006 -0.98154 D50 1.12824 -0.00000 0.00000 -0.00011 -0.00011 1.12813 D51 -3.07073 -0.00000 0.00000 -0.00010 -0.00010 -3.07083 D52 1.06217 0.00000 0.00000 0.00019 0.00019 1.06236 D53 -3.11130 -0.00000 0.00000 0.00015 0.00015 -3.11115 D54 -1.02708 -0.00000 0.00000 0.00015 0.00015 -1.02693 D55 3.07766 0.00000 0.00000 0.00021 0.00021 3.07787 D56 -1.09581 0.00000 0.00000 0.00017 0.00017 -1.09564 D57 0.98841 0.00000 0.00000 0.00017 0.00017 0.98858 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.494556D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4462 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4445 -DE/DX = 0.0 ! ! R3 R(1,14) 1.09 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1063 -DE/DX = 0.0 ! ! R5 R(3,4) 1.5226 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5221 -DE/DX = 0.0 ! ! R7 R(3,19) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,20) 1.0935 -DE/DX = 0.0 ! ! R9 R(4,5) 1.572 -DE/DX = 0.0 ! ! R10 R(4,17) 1.0893 -DE/DX = 0.0 ! ! R11 R(4,18) 1.0916 -DE/DX = 0.0 ! ! R12 R(5,15) 1.0872 -DE/DX = 0.0 ! ! R13 R(5,16) 1.1038 -DE/DX = 0.0 ! ! R14 R(6,7) 1.5867 -DE/DX = 0.0 ! ! R15 R(6,10) 1.5262 -DE/DX = 0.0 ! ! R16 R(7,8) 1.092 -DE/DX = 0.0 ! ! R17 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0907 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0913 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0899 -DE/DX = 0.0 ! ! A1 A(5,1,6) 122.9505 -DE/DX = 0.0 ! ! A2 A(5,1,14) 118.4331 -DE/DX = 0.0 ! ! A3 A(6,1,14) 118.5938 -DE/DX = 0.0 ! ! A4 A(4,3,7) 112.0267 -DE/DX = 0.0 ! ! A5 A(4,3,19) 108.8846 -DE/DX = 0.0 ! ! A6 A(4,3,20) 110.176 -DE/DX = 0.0 ! ! A7 A(7,3,19) 108.6987 -DE/DX = 0.0 ! ! A8 A(7,3,20) 110.0608 -DE/DX = 0.0 ! ! A9 A(19,3,20) 106.8371 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.2797 -DE/DX = 0.0 ! ! A11 A(3,4,17) 111.9438 -DE/DX = 0.0 ! ! A12 A(3,4,18) 110.8981 -DE/DX = 0.0 ! ! A13 A(5,4,17) 107.1988 -DE/DX = 0.0 ! ! A14 A(5,4,18) 107.6979 -DE/DX = 0.0 ! ! A15 A(17,4,18) 107.6143 -DE/DX = 0.0 ! ! A16 A(1,5,4) 111.5357 -DE/DX = 0.0 ! ! A17 A(1,5,15) 112.0666 -DE/DX = 0.0 ! ! A18 A(1,5,16) 105.7164 -DE/DX = 0.0 ! ! A19 A(4,5,15) 112.8451 -DE/DX = 0.0 ! ! A20 A(4,5,16) 106.3116 -DE/DX = 0.0 ! ! A21 A(15,5,16) 107.8634 -DE/DX = 0.0 ! ! A22 A(1,6,2) 103.6106 -DE/DX = 0.0 ! ! A23 A(1,6,7) 109.1885 -DE/DX = 0.0 ! ! A24 A(1,6,10) 115.5715 -DE/DX = 0.0 ! ! A25 A(2,6,7) 103.2918 -DE/DX = 0.0 ! ! A26 A(2,6,10) 110.3234 -DE/DX = 0.0 ! ! A27 A(7,6,10) 113.6842 -DE/DX = 0.0 ! ! A28 A(3,7,6) 112.2777 -DE/DX = 0.0 ! ! A29 A(3,7,8) 111.1679 -DE/DX = 0.0 ! ! A30 A(3,7,9) 111.8307 -DE/DX = 0.0 ! ! A31 A(6,7,8) 107.438 -DE/DX = 0.0 ! ! A32 A(6,7,9) 106.1975 -DE/DX = 0.0 ! ! A33 A(8,7,9) 107.6391 -DE/DX = 0.0 ! ! A34 A(6,10,11) 111.233 -DE/DX = 0.0 ! ! A35 A(6,10,12) 110.7765 -DE/DX = 0.0 ! ! A36 A(6,10,13) 109.9138 -DE/DX = 0.0 ! ! A37 A(11,10,12) 108.5901 -DE/DX = 0.0 ! ! A38 A(11,10,13) 108.115 -DE/DX = 0.0 ! ! A39 A(12,10,13) 108.116 -DE/DX = 0.0 ! ! D1 D(6,1,5,4) 46.0539 -DE/DX = 0.0 ! ! D2 D(6,1,5,15) 173.6683 -DE/DX = 0.0 ! ! D3 D(6,1,5,16) -69.0786 -DE/DX = 0.0 ! ! D4 D(14,1,5,4) -132.1926 -DE/DX = 0.0 ! ! D5 D(14,1,5,15) -4.5782 -DE/DX = 0.0 ! ! D6 D(14,1,5,16) 112.6748 -DE/DX = 0.0 ! ! D7 D(5,1,6,2) 63.4319 -DE/DX = 0.0 ! ! D8 D(5,1,6,7) -46.1242 -DE/DX = 0.0 ! ! D9 D(5,1,6,10) -175.7699 -DE/DX = 0.0 ! ! D10 D(14,1,6,2) -118.3242 -DE/DX = 0.0 ! ! D11 D(14,1,6,7) 132.1197 -DE/DX = 0.0 ! ! D12 D(14,1,6,10) 2.474 -DE/DX = 0.0 ! ! D13 D(7,3,4,5) 53.4939 -DE/DX = 0.0 ! ! D14 D(7,3,4,17) 173.4292 -DE/DX = 0.0 ! ! D15 D(7,3,4,18) -66.3689 -DE/DX = 0.0 ! ! D16 D(19,3,4,5) 173.7525 -DE/DX = 0.0 ! ! D17 D(19,3,4,17) -66.3122 -DE/DX = 0.0 ! ! D18 D(19,3,4,18) 53.8896 -DE/DX = 0.0 ! ! D19 D(20,3,4,5) -69.3858 -DE/DX = 0.0 ! ! D20 D(20,3,4,17) 50.5495 -DE/DX = 0.0 ! ! D21 D(20,3,4,18) 170.7514 -DE/DX = 0.0 ! ! D22 D(4,3,7,6) -55.0986 -DE/DX = 0.0 ! ! D23 D(4,3,7,8) 65.2938 -DE/DX = 0.0 ! ! D24 D(4,3,7,9) -174.3636 -DE/DX = 0.0 ! ! D25 D(19,3,7,6) -175.4653 -DE/DX = 0.0 ! ! D26 D(19,3,7,8) -55.073 -DE/DX = 0.0 ! ! D27 D(19,3,7,9) 65.2696 -DE/DX = 0.0 ! ! D28 D(20,3,7,6) 67.8463 -DE/DX = 0.0 ! ! D29 D(20,3,7,8) -171.7613 -DE/DX = 0.0 ! ! D30 D(20,3,7,9) -51.4187 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -46.2497 -DE/DX = 0.0 ! ! D32 D(3,4,5,15) -173.4433 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 68.5157 -DE/DX = 0.0 ! ! D34 D(17,4,5,1) -168.9582 -DE/DX = 0.0 ! ! D35 D(17,4,5,15) 63.8483 -DE/DX = 0.0 ! ! D36 D(17,4,5,16) -54.1928 -DE/DX = 0.0 ! ! D37 D(18,4,5,1) 75.4931 -DE/DX = 0.0 ! ! D38 D(18,4,5,15) -51.7005 -DE/DX = 0.0 ! ! D39 D(18,4,5,16) -169.7416 -DE/DX = 0.0 ! ! D40 D(1,6,7,3) 47.9924 -DE/DX = 0.0 ! ! D41 D(1,6,7,8) -74.5356 -DE/DX = 0.0 ! ! D42 D(1,6,7,9) 170.5043 -DE/DX = 0.0 ! ! D43 D(2,6,7,3) -61.7771 -DE/DX = 0.0 ! ! D44 D(2,6,7,8) 175.6949 -DE/DX = 0.0 ! ! D45 D(2,6,7,9) 60.7347 -DE/DX = 0.0 ! ! D46 D(10,6,7,3) 178.6634 -DE/DX = 0.0 ! ! D47 D(10,6,7,8) 56.1354 -DE/DX = 0.0 ! ! D48 D(10,6,7,9) -58.8247 -DE/DX = 0.0 ! ! D49 D(1,6,10,11) -56.2345 -DE/DX = 0.0 ! ! D50 D(1,6,10,12) 64.6434 -DE/DX = 0.0 ! ! D51 D(1,6,10,13) -175.9397 -DE/DX = 0.0 ! ! D52 D(2,6,10,11) 60.8576 -DE/DX = 0.0 ! ! D53 D(2,6,10,12) -178.2645 -DE/DX = 0.0 ! ! D54 D(2,6,10,13) -58.8476 -DE/DX = 0.0 ! ! D55 D(7,6,10,11) 176.3369 -DE/DX = 0.0 ! ! D56 D(7,6,10,12) -62.7852 -DE/DX = 0.0 ! ! D57 D(7,6,10,13) 56.6317 -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 0.111018D+01 0.282179D+01 0.941247D+01 x -0.795785D+00 -0.202268D+01 -0.674695D+01 y 0.643906D+00 0.163665D+01 0.545926D+01 z -0.429656D+00 -0.109208D+01 -0.364278D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.100331D+03 0.148675D+02 0.165423D+02 aniso 0.265134D+02 0.392888D+01 0.437147D+01 xx 0.107281D+03 0.158973D+02 0.176882D+02 yx 0.575783D+01 0.853223D+00 0.949339D+00 yy 0.100735D+03 0.149274D+02 0.166090D+02 zx 0.142914D+01 0.211776D+00 0.235633D+00 zy -0.121594D+02 -0.180184D+01 -0.200481D+01 zz 0.929766D+02 0.137777D+02 0.153298D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.09333504 -0.01389093 0.10258501 1 -2.67521549 -2.12872228 -1.73264983 6 1.83165890 -2.56558866 -4.27795941 6 3.58402585 -2.02709751 -2.06034047 6 2.05367191 -1.66648359 0.46021783 6 -1.81004419 -0.24551096 -2.00693828 6 -0.22855309 -0.57473643 -4.53298990 1 0.57038948 1.26787713 -5.00696942 1 -1.58696312 -1.06232530 -6.00171610 6 -3.85487857 1.78119779 -2.17617128 1 -4.97237164 1.86043357 -0.44600799 1 -3.01933227 3.63774641 -2.50475027 1 -5.12695616 1.36527238 -3.74164332 1 -0.39724194 1.50652741 1.45853957 1 3.23437863 -1.06881034 2.03163923 1 1.25593248 -3.53482779 0.93367441 1 4.92106430 -3.56034314 -1.74654338 1 4.67323900 -0.30558670 -2.38439380 1 2.94530353 -2.59363674 -6.01921108 1 0.98518121 -4.44006454 -4.07860548 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.111018D+01 0.282179D+01 0.941247D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.111018D+01 0.282179D+01 0.941247D+01 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 0.100331D+03 0.148675D+02 0.165423D+02 aniso 0.265134D+02 0.392888D+01 0.437147D+01 xx 0.105451D+03 0.156263D+02 0.173866D+02 yx -0.124267D+02 -0.184144D+01 -0.204888D+01 yy 0.911408D+02 0.135057D+02 0.150271D+02 zx 0.261113D+01 0.386930D+00 0.430518D+00 zy 0.307592D+01 0.455805D+00 0.507151D+00 zz 0.104400D+03 0.154705D+02 0.172133D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\30- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13(+1) methylcyclohexylium TS1-2 search\\1,1\C,-0. 0678032226,0.0222491128,0.0186578126\H,0.1036459607,-0.1028707092,2.02 296353\C,2.6398694871,0.0058947763,0.9687845211\C,2.2970626312,0.74864 89849,-0.3153660721\C,0.7739366078,1.1349818338,-0.3617652071\C,0.1972 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FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 1 hours 28 minutes 12.8 seconds. Elapsed time: 0 days 0 hours 7 minutes 22.1 seconds. File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 16 at Sat Jan 30 21:50:38 2021.