Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556634/Gau-4364.inp" -scrdir="/scratch/webmo-13362/556634/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4365. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 1-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity --------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------- C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water ------------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0. 0. 0. C 1.39993 0.58553 -0.00702 C 1.74362 1.76125 -0.68875 C 3.05849 2.24134 -0.67506 C 4.05376 1.5517 0.01746 C 3.72421 0.37712 0.70274 C 2.41281 -0.09605 0.68981 H 2.16441 -1.00731 1.22983 H 4.48908 -0.16874 1.24891 H 5.07502 1.92268 0.02631 H 3.29775 3.15676 -1.20968 H 0.99393 2.32165 -1.23848 C -1.16504 0.9507 -0.35382 N -2.43766 0.22892 -0.21455 H -3.19954 0.81503 -0.5578 H -2.40795 -0.58422 -0.83115 C -1.18657 2.1124 0.5659 N -1.22354 3.02262 1.2866 H -1.2576 3.86108 1.95048 H -1.00374 1.3503 -1.36801 H -0.04703 -0.82822 -0.72077 H -0.21724 -0.44057 0.98038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5175 estimate D2E/DX2 ! ! R2 R(1,13) 1.5448 estimate D2E/DX2 ! ! R3 R(1,21) 1.0989 estimate D2E/DX2 ! ! R4 R(1,22) 1.0966 estimate D2E/DX2 ! ! R5 R(2,3) 1.4019 estimate D2E/DX2 ! ! R6 R(2,7) 1.4057 estimate D2E/DX2 ! ! R7 R(3,4) 1.3998 estimate D2E/DX2 ! ! R8 R(3,12) 1.0855 estimate D2E/DX2 ! ! R9 R(4,5) 1.3949 estimate D2E/DX2 ! ! R10 R(4,11) 1.0868 estimate D2E/DX2 ! ! R11 R(5,6) 1.3992 estimate D2E/DX2 ! ! R12 R(5,10) 1.0866 estimate D2E/DX2 ! ! R13 R(6,7) 1.3942 estimate D2E/DX2 ! ! R14 R(6,9) 1.0869 estimate D2E/DX2 ! ! R15 R(7,8) 1.088 estimate D2E/DX2 ! ! R16 R(13,14) 1.4697 estimate D2E/DX2 ! ! R17 R(13,17) 1.4819 estimate D2E/DX2 ! ! R18 R(13,20) 1.1019 estimate D2E/DX2 ! ! R19 R(14,15) 1.0207 estimate D2E/DX2 ! ! R20 R(14,16) 1.0209 estimate D2E/DX2 ! ! R21 R(17,18) 1.1616 estimate D2E/DX2 ! ! R22 R(18,19) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,13) 117.2092 estimate D2E/DX2 ! ! A2 A(2,1,21) 109.1019 estimate D2E/DX2 ! ! A3 A(2,1,22) 109.9945 estimate D2E/DX2 ! ! A4 A(13,1,21) 106.339 estimate D2E/DX2 ! ! A5 A(13,1,22) 107.6153 estimate D2E/DX2 ! ! A6 A(21,1,22) 105.9689 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5073 estimate D2E/DX2 ! ! A8 A(1,2,7) 118.3825 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.103 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.875 estimate D2E/DX2 ! ! A11 A(2,3,12) 120.6602 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.4647 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.3639 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.3979 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.2383 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.3489 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.388 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2631 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.1244 estimate D2E/DX2 ! ! A20 A(5,6,9) 120.1302 estimate D2E/DX2 ! ! A21 A(7,6,9) 119.7453 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.1843 estimate D2E/DX2 ! ! A23 A(2,7,8) 119.1855 estimate D2E/DX2 ! ! A24 A(6,7,8) 119.6299 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.2148 estimate D2E/DX2 ! ! A26 A(1,13,17) 110.5647 estimate D2E/DX2 ! ! A27 A(1,13,20) 108.8798 estimate D2E/DX2 ! ! A28 A(14,13,17) 108.2774 estimate D2E/DX2 ! ! A29 A(14,13,20) 113.0831 estimate D2E/DX2 ! ! A30 A(17,13,20) 106.8019 estimate D2E/DX2 ! ! A31 A(13,14,15) 109.419 estimate D2E/DX2 ! ! A32 A(13,14,16) 107.9831 estimate D2E/DX2 ! ! A33 A(15,14,16) 106.0196 estimate D2E/DX2 ! ! A34 L(13,17,18,3,-1) 180.9597 estimate D2E/DX2 ! ! A35 L(17,18,19,5,-1) 180.0 estimate D2E/DX2 ! ! A36 L(13,17,18,3,-2) 179.7335 estimate D2E/DX2 ! ! A37 L(17,18,19,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -20.3975 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 160.5978 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 100.4536 estimate D2E/DX2 ! ! D4 D(21,1,2,7) -78.5511 estimate D2E/DX2 ! ! D5 D(22,1,2,3) -143.7081 estimate D2E/DX2 ! ! D6 D(22,1,2,7) 37.2872 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -176.5896 estimate D2E/DX2 ! ! D8 D(2,1,13,17) -57.5456 estimate D2E/DX2 ! ! D9 D(2,1,13,20) 59.4933 estimate D2E/DX2 ! ! D10 D(21,1,13,14) 61.1224 estimate D2E/DX2 ! ! D11 D(21,1,13,17) -179.8336 estimate D2E/DX2 ! ! D12 D(21,1,13,20) -62.7947 estimate D2E/DX2 ! ! D13 D(22,1,13,14) -52.0738 estimate D2E/DX2 ! ! D14 D(22,1,13,17) 66.9702 estimate D2E/DX2 ! ! D15 D(22,1,13,20) -175.9909 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -178.9998 estimate D2E/DX2 ! ! D17 D(1,2,3,12) 1.1202 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 0.0075 estimate D2E/DX2 ! ! D19 D(7,2,3,12) -179.8725 estimate D2E/DX2 ! ! D20 D(1,2,7,6) 178.8776 estimate D2E/DX2 ! ! D21 D(1,2,7,8) -1.295 estimate D2E/DX2 ! ! D22 D(3,2,7,6) -0.1816 estimate D2E/DX2 ! ! D23 D(3,2,7,8) 179.6458 estimate D2E/DX2 ! ! D24 D(2,3,4,5) 0.1946 estimate D2E/DX2 ! ! D25 D(2,3,4,11) -179.8397 estimate D2E/DX2 ! ! D26 D(12,3,4,5) -179.9228 estimate D2E/DX2 ! ! D27 D(12,3,4,11) 0.043 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.2223 estimate D2E/DX2 ! ! D29 D(3,4,5,10) 179.8481 estimate D2E/DX2 ! ! D30 D(11,4,5,6) 179.8122 estimate D2E/DX2 ! ! D31 D(11,4,5,10) -0.1174 estimate D2E/DX2 ! ! D32 D(4,5,6,7) 0.0499 estimate D2E/DX2 ! ! D33 D(4,5,6,9) -179.8187 estimate D2E/DX2 ! ! D34 D(10,5,6,7) 179.9796 estimate D2E/DX2 ! ! D35 D(10,5,6,9) 0.1111 estimate D2E/DX2 ! ! D36 D(5,6,7,2) 0.1545 estimate D2E/DX2 ! ! D37 D(5,6,7,8) -179.6721 estimate D2E/DX2 ! ! D38 D(9,6,7,2) -179.9764 estimate D2E/DX2 ! ! D39 D(9,6,7,8) 0.197 estimate D2E/DX2 ! ! D40 D(1,13,14,15) -173.0077 estimate D2E/DX2 ! ! D41 D(1,13,14,16) -58.0424 estimate D2E/DX2 ! ! D42 D(17,13,14,15) 66.5371 estimate D2E/DX2 ! ! D43 D(17,13,14,16) -178.4976 estimate D2E/DX2 ! ! D44 D(20,13,14,15) -51.6061 estimate D2E/DX2 ! ! D45 D(20,13,14,16) 63.3592 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 114 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 1.399926 0.585525 -0.007017 3 6 0 1.743617 1.761246 -0.688750 4 6 0 3.058489 2.241337 -0.675058 5 6 0 4.053756 1.551697 0.017463 6 6 0 3.724213 0.377117 0.702736 7 6 0 2.412807 -0.096051 0.689806 8 1 0 2.164409 -1.007314 1.229833 9 1 0 4.489077 -0.168743 1.248910 10 1 0 5.075020 1.922676 0.026310 11 1 0 3.297750 3.156761 -1.209675 12 1 0 0.993927 2.321652 -1.238475 13 6 0 -1.165041 0.950696 -0.353819 14 7 0 -2.437655 0.228917 -0.214547 15 1 0 -3.199537 0.815028 -0.557798 16 1 0 -2.407952 -0.584224 -0.831154 17 6 0 -1.186568 2.112401 0.565900 18 7 0 -1.223540 3.022622 1.286601 19 1 0 -1.257597 3.861077 1.950479 20 1 0 -1.003743 1.350299 -1.368006 21 1 0 -0.047027 -0.828218 -0.720771 22 1 0 -0.217242 -0.440567 0.980382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517459 0.000000 3 C 2.572268 1.401857 0.000000 4 C 3.851448 2.436970 1.399844 0.000000 5 C 4.340623 2.824341 2.424745 1.394900 0.000000 6 C 3.808650 2.439158 2.788334 2.411809 1.399227 7 C 2.511314 1.405715 2.407859 2.782650 2.420709 8 H 2.685486 2.156703 3.394547 3.870623 3.404117 9 H 4.662624 3.418936 3.875169 3.399518 2.160065 10 H 5.427081 3.910933 3.411102 2.158671 1.086593 11 H 4.722670 3.414583 2.152709 1.086767 2.157230 12 H 2.812789 2.166901 1.085490 2.141566 3.395992 13 C 1.544775 2.613939 3.038003 4.427997 5.266393 14 N 2.457762 3.859698 4.478385 5.871073 6.628876 15 H 3.348499 4.638005 5.034605 6.419579 7.313266 16 H 2.613497 4.067856 4.770433 6.155497 6.858278 17 C 2.488056 3.057701 3.206780 4.424603 5.298695 18 N 3.505515 3.807291 3.781151 4.774336 5.623538 19 H 4.504868 4.650103 4.514654 5.305242 6.105756 20 H 2.168467 2.866146 2.859765 4.216142 5.247703 21 H 1.098939 2.145178 3.148453 4.366748 4.798480 22 H 1.096559 2.154775 3.388060 4.545713 4.810172 6 7 8 9 10 6 C 0.000000 7 C 1.394217 0.000000 8 H 2.151155 1.087994 0.000000 9 H 1.086870 2.151460 2.471365 0.000000 10 H 2.161246 3.406298 4.301740 2.492411 0.000000 11 H 3.400825 3.869359 4.957336 4.303821 2.491849 12 H 3.873497 3.402466 4.306343 4.960365 4.291175 13 C 5.034889 3.871153 4.174565 5.982552 6.326737 14 N 6.231532 4.944739 4.979307 7.090801 7.705006 15 H 7.051172 5.821081 5.940410 7.959069 8.368773 16 H 6.393782 5.078518 5.033206 7.215837 7.938178 17 C 5.210154 4.224703 4.626281 6.154922 6.287658 18 N 5.640909 4.827557 5.265150 6.543716 6.516907 19 H 6.205906 5.542565 5.994221 7.053787 6.896511 20 H 5.252487 4.242562 4.726975 6.271109 6.262834 21 H 4.207310 2.928580 2.954214 4.989067 5.861818 22 H 4.034943 2.668386 2.460831 4.721804 5.873943 11 12 13 14 15 11 H 0.000000 12 H 2.450681 0.000000 13 C 5.051308 2.706156 0.000000 14 N 6.515936 4.147737 1.469663 0.000000 15 H 6.937103 4.507591 2.049192 1.020692 0.000000 16 H 6.833248 4.492528 2.031909 1.020923 1.630717 17 C 4.934821 2.837977 1.481859 2.392034 2.645358 18 N 5.166377 3.432860 2.643346 3.395925 3.489963 19 H 5.588722 4.196262 3.713310 4.390041 4.397840 20 H 4.668106 2.225082 1.101941 2.155010 2.400930 21 H 5.225573 3.357571 2.132872 2.662499 3.558811 22 H 5.485644 3.744344 2.148029 2.608888 3.582820 16 17 18 19 20 16 H 0.000000 17 C 3.273427 0.000000 18 N 4.347074 1.161585 0.000000 19 H 5.368566 2.231585 1.070000 0.000000 20 H 2.449978 2.086676 3.145141 4.169027 0.000000 21 H 2.376065 3.406070 4.499188 5.530872 2.465797 22 H 2.846315 2.762071 3.619404 4.530736 3.056258 21 22 21 H 0.000000 22 H 1.753045 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818082 -1.162050 -0.020270 2 6 0 0.570093 -0.550623 -0.062810 3 6 0 0.898317 0.570965 -0.837092 4 6 0 2.203292 1.077333 -0.850999 5 6 0 3.204039 0.468332 -0.093788 6 6 0 2.889897 -0.651535 0.684061 7 6 0 1.588243 -1.150871 0.698181 8 1 0 1.351697 -2.018840 1.310070 9 1 0 3.659127 -1.134201 1.281226 10 1 0 4.217674 0.859578 -0.106211 11 1 0 2.430560 1.949711 -1.457932 12 1 0 0.144012 1.068138 -1.438866 13 6 0 -1.997479 -0.268197 -0.463417 14 7 0 -3.257190 -1.001746 -0.276488 15 1 0 -4.026507 -0.462001 -0.674784 16 1 0 -3.204635 -1.862677 -0.822675 17 6 0 -2.052096 0.965445 0.355759 18 7 0 -2.114990 1.931625 0.997490 19 1 0 -2.172925 2.821628 1.588623 20 1 0 -1.832660 0.048692 -1.505861 21 1 0 -0.840771 -2.048255 -0.669726 22 1 0 -1.037649 -1.523716 0.991377 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1806861 0.6463588 0.5690025 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 555.5298037807 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.67D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9208512. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1751. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1747 459. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1751. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1489 1004. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -458.855579752 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.48929 -14.35901 -10.37952 -10.30942 -10.22920 Alpha occ. eigenvalues -- -10.21572 -10.20196 -10.19864 -10.19839 -10.19784 Alpha occ. eigenvalues -- -10.19652 -1.04360 -0.94315 -0.86663 -0.81128 Alpha occ. eigenvalues -- -0.76190 -0.75169 -0.71566 -0.68515 -0.61435 Alpha occ. eigenvalues -- -0.60105 -0.55684 -0.54125 -0.51130 -0.50507 Alpha occ. eigenvalues -- -0.47458 -0.46422 -0.45586 -0.45127 -0.43252 Alpha occ. eigenvalues -- -0.42600 -0.41511 -0.40256 -0.36556 -0.35288 Alpha occ. eigenvalues -- -0.34837 -0.28692 -0.25997 -0.25428 Alpha virt. eigenvalues -- -0.08176 -0.07478 -0.01320 -0.00963 0.01383 Alpha virt. eigenvalues -- 0.06665 0.08692 0.10604 0.10714 0.11976 Alpha virt. eigenvalues -- 0.13912 0.15127 0.15963 0.16717 0.18251 Alpha virt. eigenvalues -- 0.18575 0.20006 0.21034 0.22345 0.24756 Alpha virt. eigenvalues -- 0.28760 0.30061 0.31040 0.32456 0.35061 Alpha virt. eigenvalues -- 0.44513 0.45696 0.47015 0.48283 0.50490 Alpha virt. eigenvalues -- 0.52384 0.53178 0.54437 0.56056 0.57409 Alpha virt. eigenvalues -- 0.58865 0.59363 0.60101 0.60479 0.61289 Alpha virt. eigenvalues -- 0.63525 0.64020 0.65748 0.65796 0.67233 Alpha virt. eigenvalues -- 0.68047 0.69321 0.70431 0.73262 0.76809 Alpha virt. eigenvalues -- 0.79312 0.81016 0.82906 0.83401 0.84118 Alpha virt. eigenvalues -- 0.84615 0.86053 0.86893 0.88922 0.89355 Alpha virt. eigenvalues -- 0.91026 0.91585 0.94190 0.94590 0.95666 Alpha virt. eigenvalues -- 0.98363 1.01565 1.04726 1.06553 1.09075 Alpha virt. eigenvalues -- 1.11328 1.13287 1.15675 1.17135 1.20932 Alpha virt. eigenvalues -- 1.25531 1.27259 1.30508 1.35653 1.38810 Alpha virt. eigenvalues -- 1.42283 1.42438 1.43570 1.44964 1.47068 Alpha virt. eigenvalues -- 1.48218 1.50377 1.52082 1.55264 1.57289 Alpha virt. eigenvalues -- 1.66037 1.74866 1.75631 1.76692 1.79214 Alpha virt. eigenvalues -- 1.80289 1.82377 1.84370 1.87675 1.89179 Alpha virt. eigenvalues -- 1.90567 1.92093 1.95425 1.96997 1.98740 Alpha virt. eigenvalues -- 1.99666 2.03680 2.07236 2.11447 2.13260 Alpha virt. eigenvalues -- 2.14009 2.15034 2.18507 2.20631 2.22671 Alpha virt. eigenvalues -- 2.26235 2.29925 2.30546 2.38609 2.40851 Alpha virt. eigenvalues -- 2.45962 2.50767 2.56696 2.58005 2.60333 Alpha virt. eigenvalues -- 2.64685 2.66976 2.70704 2.73660 2.74063 Alpha virt. eigenvalues -- 2.75498 2.82889 2.87070 2.90267 3.06492 Alpha virt. eigenvalues -- 3.17996 3.39452 3.75659 4.02943 4.08218 Alpha virt. eigenvalues -- 4.10719 4.13461 4.16437 4.28654 4.32534 Alpha virt. eigenvalues -- 4.42441 4.64853 4.71397 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.276844 0.315744 -0.079417 0.006548 0.000253 0.006177 2 C 0.315744 4.699930 0.537516 -0.020027 -0.035022 -0.019900 3 C -0.079417 0.537516 5.007241 0.522386 -0.037479 -0.046673 4 C 0.006548 -0.020027 0.522386 4.867718 0.551965 -0.027762 5 C 0.000253 -0.035022 -0.037479 0.551965 4.868069 0.539966 6 C 0.006177 -0.019900 -0.046673 -0.027762 0.539966 4.878298 7 C -0.049549 0.540365 -0.036432 -0.045042 -0.036710 0.527951 8 H -0.009003 -0.047630 0.005738 0.000265 0.004743 -0.041539 9 H -0.000163 0.003750 0.000724 0.004426 -0.041513 0.361571 10 H 0.000008 0.000671 0.004751 -0.041279 0.362953 -0.041520 11 H -0.000170 0.003531 -0.037534 0.360822 -0.040634 0.004338 12 H -0.012999 -0.052447 0.357942 -0.035993 0.004620 0.000390 13 C 0.300579 -0.026900 -0.000193 0.000116 0.000021 -0.000162 14 N -0.052993 0.003214 0.000268 -0.000001 0.000000 0.000000 15 H 0.004777 -0.000173 0.000006 -0.000000 -0.000000 -0.000000 16 H -0.004425 0.000084 -0.000013 -0.000000 0.000000 -0.000000 17 C -0.025120 0.001078 0.002092 -0.000170 -0.000016 -0.000021 18 N -0.000306 -0.001566 -0.002264 -0.000058 0.000002 0.000004 19 H -0.000003 -0.000013 -0.000011 -0.000002 -0.000000 0.000000 20 H -0.040032 -0.000630 0.001582 0.000058 0.000002 -0.000002 21 H 0.361595 -0.021737 -0.000242 -0.000125 0.000039 -0.000130 22 H 0.355679 -0.025009 0.003564 -0.000112 0.000012 0.000103 7 8 9 10 11 12 1 C -0.049549 -0.009003 -0.000163 0.000008 -0.000170 -0.012999 2 C 0.540365 -0.047630 0.003750 0.000671 0.003531 -0.052447 3 C -0.036432 0.005738 0.000724 0.004751 -0.037534 0.357942 4 C -0.045042 0.000265 0.004426 -0.041279 0.360822 -0.035993 5 C -0.036710 0.004743 -0.041513 0.362953 -0.040634 0.004620 6 C 0.527951 -0.041539 0.361571 -0.041520 0.004338 0.000390 7 C 4.958476 0.362177 -0.038266 0.004462 0.000800 0.004987 8 H 0.362177 0.573833 -0.005340 -0.000162 0.000015 -0.000157 9 H -0.038266 -0.005340 0.565331 -0.005049 -0.000171 0.000016 10 H 0.004462 -0.000162 -0.005049 0.567164 -0.005078 -0.000169 11 H 0.000800 0.000015 -0.000171 -0.005078 0.564167 -0.005259 12 H 0.004987 -0.000157 0.000016 -0.000169 -0.005259 0.580829 13 C 0.002986 0.000137 0.000001 -0.000000 0.000001 0.006840 14 N -0.000082 -0.000000 -0.000000 -0.000000 -0.000000 -0.000027 15 H 0.000002 0.000000 0.000000 -0.000000 0.000000 -0.000002 16 H -0.000000 0.000001 -0.000000 0.000000 0.000000 -0.000005 17 C 0.000543 -0.000013 0.000000 -0.000000 -0.000001 -0.000227 18 N -0.000007 -0.000001 -0.000000 0.000000 -0.000001 -0.000482 19 H 0.000001 0.000000 0.000000 -0.000000 0.000000 -0.000005 20 H -0.000062 0.000002 0.000000 0.000000 -0.000001 0.004969 21 H -0.003214 0.000848 0.000002 -0.000000 0.000002 0.000255 22 H -0.005919 0.004193 -0.000007 -0.000000 0.000002 0.000087 13 14 15 16 17 18 1 C 0.300579 -0.052993 0.004777 -0.004425 -0.025120 -0.000306 2 C -0.026900 0.003214 -0.000173 0.000084 0.001078 -0.001566 3 C -0.000193 0.000268 0.000006 -0.000013 0.002092 -0.002264 4 C 0.000116 -0.000001 -0.000000 -0.000000 -0.000170 -0.000058 5 C 0.000021 0.000000 -0.000000 0.000000 -0.000016 0.000002 6 C -0.000162 0.000000 -0.000000 -0.000000 -0.000021 0.000004 7 C 0.002986 -0.000082 0.000002 -0.000000 0.000543 -0.000007 8 H 0.000137 -0.000000 0.000000 0.000001 -0.000013 -0.000001 9 H 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000000 10 H -0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H 0.000001 -0.000000 0.000000 0.000000 -0.000001 -0.000001 12 H 0.006840 -0.000027 -0.000002 -0.000005 -0.000227 -0.000482 13 C 5.008389 0.309015 -0.026569 -0.030336 0.247987 -0.055740 14 N 0.309015 6.956259 0.306893 0.314351 -0.064355 -0.005223 15 H -0.026569 0.306893 0.391647 -0.024250 -0.003801 0.000594 16 H -0.030336 0.314351 -0.024250 0.373804 0.007296 0.000056 17 C 0.247987 -0.064355 -0.003801 0.007296 4.621390 0.581255 18 N -0.055740 -0.005223 0.000594 0.000056 0.581255 6.737700 19 H 0.000198 -0.000060 0.000002 0.000001 -0.034604 0.302463 20 H 0.396615 -0.035772 -0.003158 -0.002028 -0.068889 -0.003293 21 H -0.032531 -0.002614 0.000008 0.004517 0.005955 -0.000009 22 H -0.028821 0.004816 -0.000085 -0.000581 -0.013782 -0.000132 19 20 21 22 1 C -0.000003 -0.040032 0.361595 0.355679 2 C -0.000013 -0.000630 -0.021737 -0.025009 3 C -0.000011 0.001582 -0.000242 0.003564 4 C -0.000002 0.000058 -0.000125 -0.000112 5 C -0.000000 0.000002 0.000039 0.000012 6 C 0.000000 -0.000002 -0.000130 0.000103 7 C 0.000001 -0.000062 -0.003214 -0.005919 8 H 0.000000 0.000002 0.000848 0.004193 9 H 0.000000 0.000000 0.000002 -0.000007 10 H -0.000000 0.000000 -0.000000 -0.000000 11 H 0.000000 -0.000001 0.000002 0.000002 12 H -0.000005 0.004969 0.000255 0.000087 13 C 0.000198 0.396615 -0.032531 -0.028821 14 N -0.000060 -0.035772 -0.002614 0.004816 15 H 0.000002 -0.003158 0.000008 -0.000085 16 H 0.000001 -0.002028 0.004517 -0.000581 17 C -0.034604 -0.068889 0.005955 -0.013782 18 N 0.302463 -0.003293 -0.000009 -0.000132 19 H 0.247844 -0.000065 0.000001 -0.000012 20 H -0.000065 0.493897 -0.006325 0.005265 21 H 0.000001 -0.006325 0.506069 -0.029375 22 H -0.000012 0.005265 -0.029375 0.525852 Mulliken charges: 1 1 C -0.354026 2 C 0.145171 3 C -0.203551 4 C -0.143734 5 C -0.141271 6 C -0.141091 7 C -0.187468 8 H 0.151891 9 H 0.154689 10 H 0.153250 11 H 0.155171 12 H 0.146837 13 C -0.071634 14 N -0.733688 15 H 0.354110 16 H 0.361530 17 C 0.743402 18 N -0.552994 19 H 0.484264 20 H 0.257868 21 H 0.217014 22 H 0.204258 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.067246 2 C 0.145171 3 C -0.056714 4 C 0.011437 5 C 0.011979 6 C 0.013598 7 C -0.035577 13 C 0.186235 14 N -0.018048 17 C 0.743402 18 N -0.068729 Electronic spatial extent (au): = 2004.7160 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.1661 Y= 4.9228 Z= 0.5875 Tot= 10.4210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8249 YY= -40.4002 ZZ= -54.9574 XY= -10.7209 XZ= 2.6323 YZ= 8.1418 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.9026 YY= 2.3273 ZZ= -12.2299 XY= -10.7209 XZ= 2.6323 YZ= 8.1418 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.1963 YYY= 43.2323 ZZZ= 7.9904 XYY= -46.8548 XXY= 31.0873 XXZ= -7.0511 XZZ= -24.5866 YZZ= 15.2104 YYZ= 22.5346 XYZ= -36.4416 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1547.0629 YYYY= -327.0075 ZZZZ= -216.9319 XXXY= -41.3266 XXXZ= 88.7233 YYYX= -89.1287 YYYZ= 90.3280 ZZZX= -10.8588 ZZZY= 31.3011 XXYY= -291.9559 XXZZ= -316.1323 YYZZ= -62.1440 XXYZ= 55.8918 YYXZ= -45.3271 ZZXY= -32.3852 N-N= 5.555298037807D+02 E-N=-2.161555595159D+03 KE= 4.540730347436D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005283136 -0.001907453 0.004696087 2 6 0.003461572 0.002357860 0.001203177 3 6 0.000227524 -0.000737782 0.000699100 4 6 -0.000242205 -0.000133498 0.000159480 5 6 -0.001019919 -0.000554119 -0.000022617 6 6 -0.000272607 0.000413714 -0.001022515 7 6 -0.001542075 -0.000417062 0.000486399 8 1 0.000255940 0.000265308 -0.000045272 9 1 -0.000384281 0.000083769 -0.000042261 10 1 -0.000334591 0.000079572 0.000005243 11 1 -0.000108893 -0.000236812 0.000167241 12 1 0.000241171 0.000318270 -0.001439796 13 6 -0.003024519 -0.007238261 -0.005987050 14 7 -0.002308922 0.006135054 0.002829679 15 1 0.000140027 -0.001575022 -0.000737538 16 1 0.001895300 0.001013714 0.001514193 17 6 -0.000817836 0.025802955 0.021446027 18 7 -0.000640495 0.002387232 0.002402621 19 1 0.001505017 -0.034060642 -0.027077462 20 1 0.000656776 0.005098360 0.002764193 21 1 -0.002898657 0.002233988 -0.000889402 22 1 -0.000071463 0.000670855 -0.001109529 ------------------------------------------------------------------- Cartesian Forces: Max 0.034060642 RMS 0.007096797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043534396 RMS 0.005950321 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00535 0.00770 Eigenvalues --- 0.01425 0.02046 0.02077 0.02089 0.02105 Eigenvalues --- 0.02117 0.02128 0.02132 0.02143 0.03549 Eigenvalues --- 0.04634 0.04846 0.04846 0.05075 0.05327 Eigenvalues --- 0.06074 0.09916 0.09966 0.13285 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17191 0.22000 0.22000 0.22017 Eigenvalues --- 0.23131 0.23469 0.24996 0.28100 0.30613 Eigenvalues --- 0.33468 0.33800 0.34065 0.34358 0.35045 Eigenvalues --- 0.35177 0.35189 0.35209 0.35339 0.35781 Eigenvalues --- 0.37230 0.41510 0.41613 0.44191 0.44228 Eigenvalues --- 0.45163 0.45552 0.46020 0.46407 1.26762 RFO step: Lambda=-8.04913756D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05103370 RMS(Int)= 0.00068727 Iteration 2 RMS(Cart)= 0.00113325 RMS(Int)= 0.00017923 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00017923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86758 0.00081 0.00000 0.00259 0.00259 2.87017 R2 2.91920 0.00109 0.00000 0.00378 0.00378 2.92298 R3 2.07669 -0.00098 0.00000 -0.00283 -0.00283 2.07387 R4 2.07220 -0.00124 0.00000 -0.00357 -0.00357 2.06863 R5 2.64913 -0.00043 0.00000 -0.00089 -0.00089 2.64824 R6 2.65642 -0.00169 0.00000 -0.00368 -0.00367 2.65274 R7 2.64532 -0.00140 0.00000 -0.00301 -0.00300 2.64232 R8 2.05128 0.00073 0.00000 0.00202 0.00202 2.05330 R9 2.63598 -0.00096 0.00000 -0.00205 -0.00205 2.63393 R10 2.05369 -0.00030 0.00000 -0.00084 -0.00084 2.05285 R11 2.64416 -0.00071 0.00000 -0.00155 -0.00156 2.64260 R12 2.05336 -0.00029 0.00000 -0.00080 -0.00080 2.05256 R13 2.63469 -0.00095 0.00000 -0.00201 -0.00201 2.63268 R14 2.05389 -0.00034 0.00000 -0.00094 -0.00094 2.05295 R15 2.05601 -0.00031 0.00000 -0.00085 -0.00085 2.05516 R16 2.77726 -0.00215 0.00000 -0.00588 -0.00588 2.77138 R17 2.80031 -0.00660 0.00000 -0.01876 -0.01876 2.78155 R18 2.08237 -0.00060 0.00000 -0.00176 -0.00176 2.08060 R19 1.92883 -0.00076 0.00000 -0.00170 -0.00170 1.92713 R20 1.92927 -0.00167 0.00000 -0.00372 -0.00372 1.92555 R21 2.19508 -0.04015 0.00000 -0.03147 -0.03147 2.16360 R22 2.02201 -0.04353 0.00000 -0.11446 -0.11446 1.90755 A1 2.04569 0.00032 0.00000 -0.00004 -0.00002 2.04566 A2 1.90419 0.00191 0.00000 0.01413 0.01406 1.91825 A3 1.91977 0.00019 0.00000 0.00615 0.00612 1.92588 A4 1.85597 -0.00279 0.00000 -0.02471 -0.02471 1.83126 A5 1.87824 -0.00034 0.00000 -0.00322 -0.00323 1.87501 A6 1.84951 0.00066 0.00000 0.00760 0.00744 1.85694 A7 2.15561 -0.00006 0.00000 -0.00040 -0.00043 2.15518 A8 2.06616 -0.00117 0.00000 -0.00468 -0.00471 2.06145 A9 2.06129 0.00122 0.00000 0.00491 0.00490 2.06619 A10 2.10967 -0.00050 0.00000 -0.00199 -0.00201 2.10766 A11 2.10592 0.00103 0.00000 0.00564 0.00559 2.11151 A12 2.06760 -0.00053 0.00000 -0.00362 -0.00366 2.06394 A13 2.10075 -0.00035 0.00000 -0.00147 -0.00146 2.09928 A14 2.08389 0.00013 0.00000 0.00047 0.00047 2.08435 A15 2.09855 0.00022 0.00000 0.00099 0.00098 2.09954 A16 2.08303 0.00044 0.00000 0.00193 0.00192 2.08495 A17 2.10117 -0.00038 0.00000 -0.00193 -0.00193 2.09924 A18 2.09899 -0.00006 0.00000 0.00001 0.00001 2.09899 A19 2.09657 0.00017 0.00000 0.00080 0.00079 2.09736 A20 2.09667 0.00011 0.00000 0.00074 0.00074 2.09741 A21 2.08995 -0.00028 0.00000 -0.00155 -0.00155 2.08840 A22 2.11507 -0.00099 0.00000 -0.00418 -0.00417 2.11089 A23 2.08018 0.00071 0.00000 0.00337 0.00337 2.08355 A24 2.08794 0.00028 0.00000 0.00080 0.00080 2.08874 A25 1.90616 0.00391 0.00000 0.01995 0.01923 1.92538 A26 1.92972 -0.00197 0.00000 -0.02127 -0.02113 1.90859 A27 1.90031 0.00015 0.00000 0.01897 0.01792 1.91823 A28 1.88980 -0.00275 0.00000 -0.02592 -0.02568 1.86412 A29 1.97367 0.00107 0.00000 0.03107 0.03019 2.00387 A30 1.86405 -0.00063 0.00000 -0.02514 -0.02478 1.83927 A31 1.90972 0.00186 0.00000 0.01055 0.01057 1.92029 A32 1.88466 -0.00284 0.00000 -0.01746 -0.01744 1.86722 A33 1.85039 0.00034 0.00000 0.00076 0.00082 1.85121 A34 3.15834 0.00075 0.00000 0.01333 0.01333 3.17168 A35 3.14159 -0.00026 0.00000 -0.02470 -0.02470 3.11690 A36 3.13694 0.00034 0.00000 0.00610 0.00610 3.14304 A37 3.14159 -0.00015 0.00000 -0.01434 -0.01434 3.12726 D1 -0.35600 -0.00016 0.00000 -0.04813 -0.04810 -0.40410 D2 2.80296 0.00010 0.00000 -0.03612 -0.03611 2.76685 D3 1.75325 -0.00211 0.00000 -0.06964 -0.06970 1.68355 D4 -1.37098 -0.00185 0.00000 -0.05763 -0.05771 -1.42868 D5 -2.50818 -0.00011 0.00000 -0.04896 -0.04890 -2.55708 D6 0.65078 0.00014 0.00000 -0.03695 -0.03691 0.61387 D7 -3.08207 0.00198 0.00000 0.01544 0.01562 -3.06645 D8 -1.00436 -0.00016 0.00000 -0.01689 -0.01686 -1.02122 D9 1.03835 -0.00197 0.00000 -0.04833 -0.04848 0.98987 D10 1.06679 0.00147 0.00000 0.01656 0.01672 1.08351 D11 -3.13869 -0.00067 0.00000 -0.01577 -0.01577 3.12873 D12 -1.09598 -0.00248 0.00000 -0.04722 -0.04738 -1.14336 D13 -0.90886 0.00219 0.00000 0.02097 0.02111 -0.88775 D14 1.16885 0.00005 0.00000 -0.01136 -0.01138 1.15747 D15 -3.07162 -0.00176 0.00000 -0.04280 -0.04300 -3.11462 D16 -3.12414 0.00013 0.00000 0.00588 0.00591 -3.11823 D17 0.01955 -0.00032 0.00000 -0.00988 -0.00990 0.00965 D18 0.00013 -0.00015 0.00000 -0.00619 -0.00620 -0.00607 D19 -3.13937 -0.00061 0.00000 -0.02195 -0.02201 3.12181 D20 3.12200 -0.00020 0.00000 -0.00850 -0.00851 3.11349 D21 -0.02260 -0.00018 0.00000 -0.00767 -0.00768 -0.03028 D22 -0.00317 0.00005 0.00000 0.00290 0.00290 -0.00027 D23 3.13541 0.00008 0.00000 0.00373 0.00374 3.13915 D24 0.00340 0.00010 0.00000 0.00392 0.00392 0.00732 D25 -3.13879 -0.00004 0.00000 -0.00097 -0.00097 -3.13976 D26 -3.14025 0.00055 0.00000 0.01935 0.01931 -3.12093 D27 0.00075 0.00041 0.00000 0.01446 0.01443 0.01518 D28 -0.00388 0.00005 0.00000 0.00180 0.00178 -0.00210 D29 3.13894 -0.00000 0.00000 -0.00022 -0.00023 3.13871 D30 3.13832 0.00019 0.00000 0.00673 0.00671 -3.13816 D31 -0.00205 0.00014 0.00000 0.00471 0.00470 0.00265 D32 0.00087 -0.00014 0.00000 -0.00507 -0.00507 -0.00420 D33 -3.13843 -0.00001 0.00000 -0.00070 -0.00070 -3.13912 D34 3.14124 -0.00009 0.00000 -0.00305 -0.00306 3.13818 D35 0.00194 0.00004 0.00000 0.00132 0.00131 0.00325 D36 0.00270 0.00009 0.00000 0.00271 0.00271 0.00541 D37 -3.13587 0.00006 0.00000 0.00187 0.00187 -3.13400 D38 -3.14118 -0.00004 0.00000 -0.00164 -0.00164 3.14037 D39 0.00344 -0.00007 0.00000 -0.00248 -0.00248 0.00096 D40 -3.01955 -0.00094 0.00000 0.02219 0.02190 -2.99766 D41 -1.01303 -0.00110 0.00000 0.01917 0.01885 -0.99418 D42 1.16129 0.00080 0.00000 0.05173 0.05166 1.21296 D43 -3.11537 0.00064 0.00000 0.04871 0.04862 -3.06675 D44 -0.90070 0.00276 0.00000 0.08137 0.08178 -0.81892 D45 1.10583 0.00259 0.00000 0.07835 0.07873 1.18456 Item Value Threshold Converged? Maximum Force 0.043534 0.000450 NO RMS Force 0.005950 0.000300 NO Maximum Displacement 0.262088 0.001800 NO RMS Displacement 0.050789 0.001200 NO Predicted change in Energy=-4.297628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003193 0.006264 -0.009871 2 6 0 1.402662 0.596459 -0.011580 3 6 0 1.755880 1.746424 -0.730401 4 6 0 3.069574 2.225003 -0.713434 5 6 0 4.051778 1.556385 0.015225 6 6 0 3.712173 0.404280 0.731361 7 6 0 2.401080 -0.066635 0.719202 8 1 0 2.144356 -0.959385 1.284744 9 1 0 4.468014 -0.124654 1.305071 10 1 0 5.072823 1.926672 0.026213 11 1 0 3.319049 3.119445 -1.277199 12 1 0 1.020935 2.282094 -1.324979 13 6 0 -1.165758 0.957084 -0.359172 14 7 0 -2.448713 0.261717 -0.213353 15 1 0 -3.204495 0.844196 -0.573202 16 1 0 -2.412985 -0.558494 -0.816884 17 6 0 -1.180643 2.081328 0.590796 18 7 0 -1.225053 2.948393 1.337181 19 1 0 -1.239567 3.722386 1.985005 20 1 0 -0.996479 1.412001 -1.347409 21 1 0 -0.061555 -0.803985 -0.747222 22 1 0 -0.219177 -0.443045 0.963256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518830 0.000000 3 C 2.572787 1.401388 0.000000 4 C 3.849740 2.433794 1.398256 0.000000 5 C 4.335267 2.817799 2.421409 1.393813 0.000000 6 C 3.803205 2.433667 2.786608 2.411513 1.398402 7 C 2.507333 1.403771 2.409318 2.784050 2.419624 8 H 2.681992 2.156668 3.396046 3.871572 3.402799 9 H 4.656268 3.413203 3.872951 3.398659 2.159363 10 H 5.421293 3.903970 3.406914 2.156173 1.086170 11 H 4.721537 3.411713 2.151202 1.086322 2.156480 12 H 2.818637 2.170737 1.086558 2.138731 3.392463 13 C 1.546777 2.616802 3.049071 4.435218 5.265170 14 N 2.473562 3.871157 4.488908 5.878441 6.632103 15 H 3.362847 4.647869 5.044209 6.425748 7.314845 16 H 2.609241 4.067136 4.764406 6.149554 6.852611 17 C 2.463364 3.039927 3.237420 4.448146 5.290092 18 N 3.461107 3.775664 3.821725 4.813744 5.615175 19 H 4.396993 4.554025 4.500062 5.300229 6.047307 20 H 2.182762 2.864511 2.840425 4.194721 5.230919 21 H 1.097444 2.155538 3.131763 4.356590 4.803351 22 H 1.094670 2.158990 3.400456 4.554740 4.810150 6 7 8 9 10 6 C 0.000000 7 C 1.393153 0.000000 8 H 2.150317 1.087542 0.000000 9 H 1.086375 2.149145 2.469124 0.000000 10 H 2.160158 3.404661 4.299901 2.491829 0.000000 11 H 3.400144 3.870321 4.957853 4.302606 2.489440 12 H 3.872658 3.405877 4.310443 4.959027 4.286005 13 C 5.028823 3.864352 4.163192 5.973211 6.325228 14 N 6.234527 4.949542 4.983138 7.091968 7.707332 15 H 7.052355 5.824293 5.942649 7.958265 8.369292 16 H 6.390740 5.077076 5.034572 7.213810 7.932477 17 C 5.174157 4.178393 4.558851 6.106052 6.280805 18 N 5.587104 4.756167 5.160077 6.469595 6.513508 19 H 6.091074 5.404928 5.818959 6.916539 6.848921 20 H 5.244825 4.242717 4.734611 6.265592 6.244049 21 H 4.229319 2.959502 3.003178 5.019003 5.866560 22 H 4.028306 2.658382 2.440543 4.710411 5.873574 11 12 13 14 15 11 H 0.000000 12 H 2.446378 0.000000 13 C 5.062812 2.733141 0.000000 14 N 6.524221 4.166065 1.466552 0.000000 15 H 6.944710 4.526255 2.053047 1.019794 0.000000 16 H 6.826078 4.485411 2.015453 1.018956 1.628928 17 C 4.981397 2.925311 1.471933 2.359161 2.642227 18 N 5.245293 3.546197 2.616571 3.334626 3.463438 19 H 5.637951 4.259144 3.625949 4.274464 4.323117 20 H 4.641559 2.197163 1.101007 2.172147 2.407724 21 H 5.206021 3.321065 2.114523 2.668194 3.553147 22 H 5.498183 3.768326 2.145971 2.617619 3.595805 16 17 18 19 20 16 H 0.000000 17 C 3.235566 0.000000 18 N 4.283624 1.144930 0.000000 19 H 5.249135 2.154150 1.009431 0.000000 20 H 2.484109 2.058775 3.101576 4.062260 0.000000 21 H 2.365236 3.371599 4.447337 5.416716 2.478890 22 H 2.827547 2.726830 3.557170 4.408626 3.063424 21 22 21 H 0.000000 22 H 1.755237 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.821234 -1.150123 -0.039121 2 6 0 0.570112 -0.541814 -0.070131 3 6 0 0.918357 0.550970 -0.875387 4 6 0 2.225164 1.048317 -0.879846 5 6 0 3.205515 0.455378 -0.086088 6 6 0 2.870947 -0.639558 0.716849 7 6 0 1.566569 -1.128841 0.725510 8 1 0 1.313594 -1.976336 1.358363 9 1 0 3.625366 -1.109152 1.341784 10 1 0 4.221261 0.840080 -0.091609 11 1 0 2.470843 1.897538 -1.511162 12 1 0 0.185044 1.025884 -1.521387 13 6 0 -1.997572 -0.247838 -0.480289 14 7 0 -3.273117 -0.947570 -0.295539 15 1 0 -4.031297 -0.407245 -0.711700 16 1 0 -3.217686 -1.813482 -0.829763 17 6 0 -2.041253 0.949509 0.374719 18 7 0 -2.108064 1.873592 1.047379 19 1 0 -2.142312 2.697348 1.629792 20 1 0 -1.820042 0.127722 -1.499924 21 1 0 -0.864449 -2.018430 -0.708866 22 1 0 -1.051700 -1.522089 0.964287 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2172249 0.6420310 0.5747889 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.0026138742 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.65D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.002942 0.001035 0.002304 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9135075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1726 558. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1733. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 1737 528. Error on total polarization charges = 0.00640 SCF Done: E(RB3LYP) = -458.859880204 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001399626 -0.001425393 0.000045134 2 6 0.000107723 0.000644736 0.000241646 3 6 -0.000537686 -0.000338721 -0.000693798 4 6 -0.000100544 0.000019799 -0.000149987 5 6 0.000120427 -0.000455875 0.000267689 6 6 0.000583192 0.000405209 -0.000210897 7 6 -0.001046572 0.000019843 0.000802884 8 1 0.000040151 0.000145524 -0.000011582 9 1 0.000048784 -0.000020025 -0.000016913 10 1 0.000038525 0.000046788 0.000074183 11 1 0.000008010 0.000030187 0.000098046 12 1 -0.000015060 -0.000084945 -0.000212876 13 6 -0.001652473 -0.000199611 -0.001092455 14 7 0.000680275 0.001874072 -0.000263044 15 1 0.000490405 -0.000339057 -0.000911731 16 1 -0.000302008 -0.001458366 0.000961747 17 6 0.000173744 -0.000474672 0.000934493 18 7 0.000580538 0.000035245 -0.000190997 19 1 -0.000360792 0.001067438 0.001107767 20 1 -0.000159840 0.000547201 0.000151967 21 1 -0.000348993 0.000115005 -0.000604619 22 1 0.000252571 -0.000154382 -0.000326657 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874072 RMS 0.000621085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001679620 RMS 0.000479921 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.30D-03 DEPred=-4.30D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6086D-01 Trust test= 1.00D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00232 0.00522 0.00752 Eigenvalues --- 0.01430 0.02046 0.02078 0.02089 0.02105 Eigenvalues --- 0.02117 0.02128 0.02132 0.02143 0.03574 Eigenvalues --- 0.04665 0.04842 0.04844 0.04870 0.05360 Eigenvalues --- 0.06230 0.09907 0.10298 0.13276 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16142 0.17210 0.22000 0.22001 0.22035 Eigenvalues --- 0.22972 0.23431 0.24991 0.28061 0.30614 Eigenvalues --- 0.33469 0.33800 0.34051 0.34408 0.35043 Eigenvalues --- 0.35177 0.35189 0.35209 0.35337 0.35697 Eigenvalues --- 0.39230 0.41518 0.41598 0.44223 0.44250 Eigenvalues --- 0.45164 0.45546 0.46020 0.46462 1.27544 RFO step: Lambda=-1.02850756D-03 EMin= 2.29558022D-03 Quartic linear search produced a step of 0.01867. Iteration 1 RMS(Cart)= 0.09587288 RMS(Int)= 0.00513596 Iteration 2 RMS(Cart)= 0.00596728 RMS(Int)= 0.00001960 Iteration 3 RMS(Cart)= 0.00002955 RMS(Int)= 0.00000692 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87017 -0.00054 0.00005 -0.00164 -0.00159 2.86859 R2 2.92298 0.00092 0.00007 0.00352 0.00359 2.92657 R3 2.07387 0.00034 -0.00005 0.00085 0.00080 2.07466 R4 2.06863 -0.00028 -0.00007 -0.00104 -0.00110 2.06752 R5 2.64824 -0.00015 -0.00002 -0.00039 -0.00041 2.64783 R6 2.65274 -0.00016 -0.00007 -0.00059 -0.00066 2.65208 R7 2.64232 0.00018 -0.00006 0.00021 0.00016 2.64248 R8 2.05330 0.00008 0.00004 0.00036 0.00040 2.05369 R9 2.63393 0.00042 -0.00004 0.00079 0.00076 2.63468 R10 2.05285 -0.00003 -0.00002 -0.00013 -0.00014 2.05271 R11 2.64260 -0.00031 -0.00003 -0.00077 -0.00080 2.64180 R12 2.05256 0.00005 -0.00001 0.00010 0.00009 2.05265 R13 2.63268 0.00049 -0.00004 0.00093 0.00089 2.63357 R14 2.05295 0.00004 -0.00002 0.00005 0.00003 2.05298 R15 2.05516 -0.00013 -0.00002 -0.00043 -0.00045 2.05471 R16 2.77138 -0.00082 -0.00011 -0.00266 -0.00277 2.76861 R17 2.78155 0.00167 -0.00035 0.00380 0.00345 2.78500 R18 2.08060 0.00007 -0.00003 0.00009 0.00006 2.08066 R19 1.92713 -0.00023 -0.00003 -0.00063 -0.00066 1.92647 R20 1.92555 0.00059 -0.00007 0.00113 0.00106 1.92661 R21 2.16360 0.00143 -0.00059 -0.00077 -0.00136 2.16224 R22 1.90755 0.00154 -0.00214 -0.00268 -0.00482 1.90273 A1 2.04566 -0.00110 -0.00000 -0.00570 -0.00571 2.03995 A2 1.91825 0.00044 0.00026 0.00543 0.00570 1.92395 A3 1.92588 0.00032 0.00011 -0.00059 -0.00051 1.92537 A4 1.83126 0.00037 -0.00046 0.00203 0.00158 1.83284 A5 1.87501 0.00011 -0.00006 -0.00287 -0.00295 1.87206 A6 1.85694 -0.00007 0.00014 0.00246 0.00259 1.85954 A7 2.15518 -0.00031 -0.00001 -0.00128 -0.00129 2.15389 A8 2.06145 -0.00017 -0.00009 -0.00094 -0.00103 2.06042 A9 2.06619 0.00048 0.00009 0.00225 0.00234 2.06853 A10 2.10766 -0.00038 -0.00004 -0.00181 -0.00185 2.10581 A11 2.11151 0.00018 0.00010 0.00111 0.00121 2.11272 A12 2.06394 0.00020 -0.00007 0.00066 0.00059 2.06453 A13 2.09928 0.00009 -0.00003 0.00040 0.00038 2.09966 A14 2.08435 -0.00001 0.00001 0.00003 0.00004 2.08439 A15 2.09954 -0.00009 0.00002 -0.00043 -0.00041 2.09912 A16 2.08495 0.00007 0.00004 0.00049 0.00052 2.08548 A17 2.09924 -0.00001 -0.00004 -0.00015 -0.00018 2.09906 A18 2.09899 -0.00006 0.00000 -0.00034 -0.00034 2.09865 A19 2.09736 -0.00009 0.00001 -0.00032 -0.00030 2.09705 A20 2.09741 0.00002 0.00001 0.00009 0.00010 2.09751 A21 2.08840 0.00007 -0.00003 0.00022 0.00019 2.08859 A22 2.11089 -0.00017 -0.00008 -0.00102 -0.00110 2.10980 A23 2.08355 0.00011 0.00006 0.00072 0.00078 2.08433 A24 2.08874 0.00006 0.00001 0.00030 0.00031 2.08905 A25 1.92538 0.00015 0.00036 0.00065 0.00099 1.92637 A26 1.90859 -0.00057 -0.00039 -0.00592 -0.00632 1.90227 A27 1.91823 -0.00005 0.00033 0.00113 0.00144 1.91967 A28 1.86412 0.00004 -0.00048 -0.00264 -0.00312 1.86099 A29 2.00387 0.00007 0.00056 0.00373 0.00427 2.00814 A30 1.83927 0.00032 -0.00046 0.00241 0.00196 1.84123 A31 1.92029 -0.00066 0.00020 -0.00217 -0.00198 1.91831 A32 1.86722 0.00168 -0.00033 0.01100 0.01067 1.87789 A33 1.85121 -0.00019 0.00002 0.00201 0.00201 1.85322 A34 3.17168 0.00010 0.00025 0.00267 0.00292 3.17459 A35 3.11690 0.00065 -0.00046 0.19914 0.19868 3.31558 A36 3.14304 0.00020 0.00011 0.00442 0.00454 3.14757 A37 3.12726 0.00027 -0.00027 0.08388 0.08362 3.21087 D1 -0.40410 -0.00084 -0.00090 -0.11154 -0.11243 -0.51653 D2 2.76685 -0.00087 -0.00067 -0.11256 -0.11323 2.65362 D3 1.68355 -0.00078 -0.00130 -0.10855 -0.10986 1.57369 D4 -1.42868 -0.00080 -0.00108 -0.10958 -0.11066 -1.53934 D5 -2.55708 -0.00041 -0.00091 -0.10263 -0.10355 -2.66063 D6 0.61387 -0.00043 -0.00069 -0.10366 -0.10435 0.50953 D7 -3.06645 0.00023 0.00029 -0.00300 -0.00271 -3.06916 D8 -1.02122 0.00003 -0.00031 -0.00936 -0.00968 -1.03090 D9 0.98987 0.00006 -0.00091 -0.00918 -0.01009 0.97978 D10 1.08351 0.00008 0.00031 -0.00796 -0.00764 1.07587 D11 3.12873 -0.00012 -0.00029 -0.01432 -0.01461 3.11412 D12 -1.14336 -0.00009 -0.00088 -0.01414 -0.01502 -1.15838 D13 -0.88775 -0.00006 0.00039 -0.01044 -0.01004 -0.89779 D14 1.15747 -0.00026 -0.00021 -0.01681 -0.01701 1.14047 D15 -3.11462 -0.00023 -0.00080 -0.01662 -0.01742 -3.13204 D16 -3.11823 -0.00003 0.00011 -0.00148 -0.00137 -3.11960 D17 0.00965 -0.00010 -0.00018 -0.00547 -0.00566 0.00400 D18 -0.00607 -0.00001 -0.00012 -0.00051 -0.00062 -0.00669 D19 3.12181 -0.00008 -0.00041 -0.00450 -0.00491 3.11690 D20 3.11349 -0.00000 -0.00016 -0.00007 -0.00023 3.11326 D21 -0.03028 -0.00002 -0.00014 -0.00055 -0.00070 -0.03097 D22 -0.00027 -0.00002 0.00005 -0.00098 -0.00093 -0.00120 D23 3.13915 -0.00003 0.00007 -0.00147 -0.00140 3.13775 D24 0.00732 0.00002 0.00007 0.00088 0.00095 0.00827 D25 -3.13976 0.00004 -0.00002 0.00177 0.00175 -3.13801 D26 -3.12093 0.00009 0.00036 0.00475 0.00511 -3.11582 D27 0.01518 0.00011 0.00027 0.00565 0.00591 0.02109 D28 -0.00210 0.00000 0.00003 0.00024 0.00027 -0.00183 D29 3.13871 0.00003 -0.00000 0.00148 0.00147 3.14019 D30 -3.13816 -0.00002 0.00013 -0.00066 -0.00054 -3.13870 D31 0.00265 0.00001 0.00009 0.00058 0.00066 0.00332 D32 -0.00420 -0.00004 -0.00009 -0.00172 -0.00182 -0.00602 D33 -3.13912 -0.00000 -0.00001 -0.00003 -0.00004 -3.13917 D34 3.13818 -0.00006 -0.00006 -0.00296 -0.00302 3.13515 D35 0.00325 -0.00003 0.00002 -0.00127 -0.00125 0.00200 D36 0.00541 0.00004 0.00005 0.00211 0.00216 0.00757 D37 -3.13400 0.00005 0.00003 0.00260 0.00263 -3.13137 D38 3.14037 0.00001 -0.00003 0.00043 0.00040 3.14077 D39 0.00096 0.00002 -0.00005 0.00091 0.00087 0.00182 D40 -2.99766 0.00033 0.00041 0.07737 0.07776 -2.91989 D41 -0.99418 0.00068 0.00035 0.08461 0.08496 -0.90923 D42 1.21296 0.00091 0.00096 0.08566 0.08662 1.29957 D43 -3.06675 0.00126 0.00091 0.09290 0.09381 -2.97295 D44 -0.81892 0.00045 0.00153 0.08231 0.08385 -0.73507 D45 1.18456 0.00080 0.00147 0.08955 0.09104 1.27559 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.360715 0.001800 NO RMS Displacement 0.096153 0.001200 NO Predicted change in Energy=-6.187392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005621 0.015906 -0.048692 2 6 0 1.406527 0.600493 -0.045178 3 6 0 1.785908 1.699390 -0.827338 4 6 0 3.100614 2.174872 -0.798796 5 6 0 4.056249 1.553145 0.003729 6 6 0 3.689710 0.451261 0.782091 7 6 0 2.376888 -0.015849 0.759880 8 1 0 2.097732 -0.867504 1.375499 9 1 0 4.424759 -0.040308 1.413209 10 1 0 5.077653 1.922157 0.024475 11 1 0 3.372161 3.030292 -1.410721 12 1 0 1.073673 2.193414 -1.482873 13 6 0 -1.159312 0.991149 -0.349070 14 7 0 -2.446460 0.303386 -0.219827 15 1 0 -3.188718 0.878291 -0.617067 16 1 0 -2.403904 -0.540092 -0.790919 17 6 0 -1.154108 2.068667 0.656357 18 7 0 -1.184707 2.893763 1.448504 19 1 0 -1.384848 3.560598 2.175887 20 1 0 -0.992379 1.490387 -1.316119 21 1 0 -0.076427 -0.768856 -0.812056 22 1 0 -0.209544 -0.460628 0.912373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517990 0.000000 3 C 2.570960 1.401171 0.000000 4 C 3.847438 2.432394 1.398338 0.000000 5 C 4.332833 2.816197 2.422088 1.394213 0.000000 6 C 3.801612 2.433016 2.787930 2.411862 1.397980 7 C 2.505535 1.403422 2.410511 2.784333 2.419454 8 H 2.680609 2.156641 3.396862 3.871613 3.402511 9 H 4.655007 3.412805 3.874291 3.399022 2.159056 10 H 5.418917 3.902411 3.407462 2.156461 1.086216 11 H 4.719665 3.410622 2.151239 1.086247 2.156528 12 H 2.817650 2.171441 1.086768 2.139344 3.393478 13 C 1.548675 2.613139 3.066703 4.444146 5.257603 14 N 2.474799 3.868370 4.497870 5.882830 6.625488 15 H 3.357165 4.639021 5.046318 6.424162 7.302765 16 H 2.581830 4.046783 4.750909 6.137656 6.837155 17 C 2.460873 3.033899 3.313821 4.497934 5.276316 18 N 3.455508 3.768908 3.928172 4.891947 5.599309 19 H 4.409875 4.635421 4.747330 5.557729 6.193034 20 H 2.185514 2.856914 2.828687 4.181954 5.218677 21 H 1.097865 2.159252 3.092048 4.331201 4.810011 22 H 1.094087 2.157445 3.416738 4.564111 4.803947 6 7 8 9 10 6 C 0.000000 7 C 1.393624 0.000000 8 H 2.150736 1.087305 0.000000 9 H 1.086391 2.149700 2.469965 0.000000 10 H 2.159607 3.404529 4.299698 2.491209 0.000000 11 H 3.400098 3.870536 4.957822 4.302456 2.489268 12 H 3.874121 3.407220 4.311404 4.960502 4.286903 13 C 5.008396 3.840381 4.127599 5.945703 6.317124 14 N 6.219187 4.932182 4.956382 7.070967 7.700154 15 H 7.032267 5.802710 5.913094 7.932898 8.356682 16 H 6.370972 5.053294 5.006526 7.192955 7.918412 17 C 5.108267 4.101689 4.439903 6.012017 6.265428 18 N 5.492711 4.650269 4.992682 6.330570 6.495309 19 H 6.112429 5.380214 5.690086 6.877479 7.005497 20 H 5.234905 4.234440 4.727922 6.256008 6.231285 21 H 4.267760 3.009444 3.085789 5.073781 5.874170 22 H 4.006582 2.628823 2.388212 4.680199 5.866897 11 12 13 14 15 11 H 0.000000 12 H 2.447165 0.000000 13 C 5.081285 2.777980 0.000000 14 N 6.535334 4.190325 1.465084 0.000000 15 H 6.950261 4.543913 2.050133 1.019443 0.000000 16 H 6.818704 4.477097 2.022113 1.019515 1.630328 17 C 5.068002 3.091097 1.473756 2.356712 2.679224 18 N 5.381343 3.766131 2.617605 3.329475 3.513512 19 H 5.981146 4.615197 3.609480 4.180419 4.271921 20 H 4.629197 2.188750 1.101040 2.173748 2.384794 21 H 5.165721 3.247732 2.117691 2.667863 3.526680 22 H 5.514698 3.798393 2.144984 2.620952 3.606574 16 17 18 19 20 16 H 0.000000 17 C 3.234536 0.000000 18 N 4.277011 1.144210 0.000000 19 H 5.162952 2.141978 1.006882 0.000000 20 H 2.528059 2.061851 3.106380 4.078470 0.000000 21 H 2.338789 3.371820 4.444456 5.420695 2.489423 22 H 2.778981 2.712025 3.534165 4.375851 3.063571 21 22 21 H 0.000000 22 H 1.756809 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.827289 -1.145707 -0.036014 2 6 0 0.567271 -0.547304 -0.073601 3 6 0 0.955766 0.447435 -0.980709 4 6 0 2.264586 0.939715 -0.981586 5 6 0 3.205405 0.438149 -0.083187 6 6 0 2.829873 -0.559871 0.820848 7 6 0 1.522692 -1.043014 0.826974 8 1 0 1.236225 -1.812547 1.539707 9 1 0 3.553302 -0.957135 1.527302 10 1 0 4.222277 0.820032 -0.085234 11 1 0 2.543315 1.713353 -1.691323 12 1 0 0.255743 0.844309 -1.711136 13 6 0 -1.993652 -0.232088 -0.486894 14 7 0 -3.276883 -0.914362 -0.301718 15 1 0 -4.014325 -0.404649 -0.787140 16 1 0 -3.211451 -1.823296 -0.758849 17 6 0 -2.024759 0.965088 0.372035 18 7 0 -2.083720 1.884205 1.050978 19 1 0 -2.308949 2.635891 1.681891 20 1 0 -1.806911 0.141567 -1.505619 21 1 0 -0.882064 -2.022609 -0.694307 22 1 0 -1.062312 -1.498237 0.972704 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2050450 0.6356912 0.5834313 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 556.9037613365 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.67D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999761 0.021476 0.003094 0.002622 Ang= 2.50 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9229548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1726. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1736 554. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1726. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1649 698. Error on total polarization charges = 0.00653 SCF Done: E(RB3LYP) = -458.859910214 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000549112 -0.000983491 -0.000986616 2 6 -0.000334319 -0.000124636 0.001354578 3 6 0.000229390 0.000022267 -0.001238673 4 6 -0.000434527 -0.000088221 -0.000147578 5 6 0.000136137 -0.000357062 0.000342925 6 6 0.000554007 0.000252460 -0.000045970 7 6 -0.000376181 0.000626787 0.000627801 8 1 -0.000014278 0.000106955 -0.000015312 9 1 0.000053286 -0.000016757 -0.000021880 10 1 0.000030075 0.000026523 0.000010985 11 1 0.000041852 0.000037225 0.000010992 12 1 -0.000309646 -0.000207652 0.000313155 13 6 0.001128126 -0.000789906 -0.002247858 14 7 0.000247625 0.002880509 -0.000480520 15 1 0.000277386 -0.000341221 -0.000406834 16 1 0.000389822 -0.000638963 0.001295580 17 6 -0.000389704 -0.003934593 -0.002350723 18 7 -0.004461090 -0.000659729 0.001816375 19 1 0.002892746 0.004463467 0.002649883 20 1 -0.000480728 -0.000111286 0.000275366 21 1 -0.000203104 0.000454106 -0.000543645 22 1 0.000474013 -0.000616781 -0.000212033 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463467 RMS 0.001276766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007285704 RMS 0.001228202 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.00D-05 DEPred=-6.19D-04 R= 4.85D-02 Trust test= 4.85D-02 RLast= 4.06D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.00230 0.00232 0.00659 0.01431 Eigenvalues --- 0.02037 0.02058 0.02089 0.02104 0.02117 Eigenvalues --- 0.02128 0.02131 0.02143 0.02481 0.03600 Eigenvalues --- 0.04549 0.04742 0.04847 0.05357 0.06220 Eigenvalues --- 0.06698 0.09843 0.10347 0.13226 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16032 Eigenvalues --- 0.16077 0.17269 0.21787 0.22000 0.22002 Eigenvalues --- 0.22826 0.23437 0.25127 0.27931 0.30594 Eigenvalues --- 0.33466 0.33795 0.33984 0.34202 0.35038 Eigenvalues --- 0.35177 0.35189 0.35209 0.35330 0.35420 Eigenvalues --- 0.41166 0.41522 0.41647 0.44222 0.44255 Eigenvalues --- 0.45156 0.45541 0.46026 0.46549 1.30522 RFO step: Lambda=-2.08778359D-03 EMin= 7.87025934D-04 Quartic linear search produced a step of -0.49158. Iteration 1 RMS(Cart)= 0.14889293 RMS(Int)= 0.00695929 Iteration 2 RMS(Cart)= 0.01067962 RMS(Int)= 0.00006358 Iteration 3 RMS(Cart)= 0.00005325 RMS(Int)= 0.00005469 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86859 -0.00030 0.00078 -0.00334 -0.00256 2.86603 R2 2.92657 0.00075 -0.00176 0.01065 0.00889 2.93546 R3 2.07466 0.00007 -0.00039 0.00113 0.00074 2.07540 R4 2.06752 -0.00001 0.00054 -0.00385 -0.00330 2.06422 R5 2.64783 0.00006 0.00020 -0.00126 -0.00105 2.64677 R6 2.65208 0.00005 0.00032 -0.00275 -0.00243 2.64966 R7 2.64248 -0.00016 -0.00008 -0.00064 -0.00071 2.64177 R8 2.05369 -0.00008 -0.00019 0.00156 0.00136 2.05506 R9 2.63468 0.00045 -0.00037 0.00145 0.00108 2.63576 R10 2.05271 0.00003 0.00007 -0.00059 -0.00052 2.05219 R11 2.64180 -0.00020 0.00039 -0.00256 -0.00218 2.63962 R12 2.05265 0.00004 -0.00004 -0.00001 -0.00005 2.05260 R13 2.63357 0.00046 -0.00044 0.00181 0.00136 2.63493 R14 2.05298 0.00003 -0.00001 -0.00020 -0.00021 2.05277 R15 2.05471 -0.00009 0.00022 -0.00143 -0.00121 2.05349 R16 2.76861 -0.00166 0.00136 -0.00976 -0.00840 2.76021 R17 2.78500 0.00137 -0.00169 0.00357 0.00188 2.78687 R18 2.08066 -0.00037 -0.00003 -0.00065 -0.00068 2.07998 R19 1.92647 -0.00023 0.00033 -0.00229 -0.00197 1.92450 R20 1.92661 -0.00019 -0.00052 0.00135 0.00083 1.92744 R21 2.16224 0.00590 0.00067 -0.01214 -0.01147 2.15078 R22 1.90273 0.00430 0.00237 -0.04499 -0.04262 1.86011 A1 2.03995 -0.00162 0.00281 -0.01587 -0.01309 2.02686 A2 1.92395 0.00065 -0.00280 0.01911 0.01628 1.94022 A3 1.92537 0.00013 0.00025 0.00041 0.00053 1.92590 A4 1.83284 0.00038 -0.00078 -0.00351 -0.00422 1.82862 A5 1.87206 0.00074 0.00145 -0.00738 -0.00598 1.86608 A6 1.85954 -0.00017 -0.00127 0.00881 0.00748 1.86701 A7 2.15389 -0.00133 0.00063 -0.00455 -0.00392 2.14997 A8 2.06042 0.00119 0.00051 -0.00292 -0.00242 2.05800 A9 2.06853 0.00013 -0.00115 0.00742 0.00627 2.07480 A10 2.10581 -0.00009 0.00091 -0.00530 -0.00440 2.10141 A11 2.11272 -0.00041 -0.00059 0.00409 0.00347 2.11619 A12 2.06453 0.00050 -0.00029 0.00100 0.00069 2.06521 A13 2.09966 0.00005 -0.00018 0.00051 0.00033 2.09999 A14 2.08439 0.00002 -0.00002 0.00028 0.00026 2.08465 A15 2.09912 -0.00007 0.00020 -0.00079 -0.00059 2.09854 A16 2.08548 0.00007 -0.00026 0.00196 0.00170 2.08718 A17 2.09906 -0.00004 0.00009 -0.00109 -0.00100 2.09805 A18 2.09865 -0.00003 0.00017 -0.00087 -0.00070 2.09795 A19 2.09705 -0.00013 0.00015 -0.00063 -0.00049 2.09657 A20 2.09751 0.00003 -0.00005 0.00049 0.00044 2.09795 A21 2.08859 0.00010 -0.00010 0.00010 0.00000 2.08860 A22 2.10980 -0.00003 0.00054 -0.00402 -0.00348 2.10632 A23 2.08433 -0.00001 -0.00038 0.00294 0.00256 2.08689 A24 2.08905 0.00004 -0.00015 0.00107 0.00092 2.08997 A25 1.92637 0.00144 -0.00048 0.00955 0.00883 1.93520 A26 1.90227 -0.00012 0.00311 -0.02247 -0.01937 1.88290 A27 1.91967 -0.00048 -0.00071 0.00888 0.00787 1.92755 A28 1.86099 -0.00127 0.00154 -0.01781 -0.01625 1.84475 A29 2.00814 -0.00029 -0.00210 0.01948 0.01716 2.02530 A30 1.84123 0.00065 -0.00096 -0.00182 -0.00267 1.83856 A31 1.91831 0.00001 0.00097 -0.00123 -0.00029 1.91802 A32 1.87789 0.00037 -0.00525 0.02160 0.01632 1.89421 A33 1.85322 0.00021 -0.00099 0.00616 0.00510 1.85832 A34 3.17459 -0.00447 -0.00143 -0.00947 -0.01090 3.16369 A35 3.31558 -0.00729 -0.09767 -0.11156 -0.20923 3.10635 A36 3.14757 -0.00031 -0.00223 0.01131 0.00908 3.15666 A37 3.21087 -0.00244 -0.04110 -0.01478 -0.05589 3.15498 D1 -0.51653 -0.00062 0.05527 -0.24422 -0.18891 -0.70545 D2 2.65362 -0.00061 0.05566 -0.24209 -0.18640 2.46722 D3 1.57369 -0.00075 0.05401 -0.24503 -0.19108 1.38261 D4 -1.53934 -0.00074 0.05440 -0.24291 -0.18858 -1.72792 D5 -2.66063 -0.00049 0.05090 -0.22235 -0.17141 -2.83204 D6 0.50953 -0.00047 0.05129 -0.22023 -0.16891 0.34062 D7 -3.06916 0.00068 0.00133 0.01970 0.02105 -3.04811 D8 -1.03090 -0.00010 0.00476 -0.00964 -0.00488 -1.03579 D9 0.97978 0.00035 0.00496 -0.01961 -0.01470 0.96508 D10 1.07587 0.00058 0.00376 0.00791 0.01167 1.08754 D11 3.11412 -0.00020 0.00718 -0.02144 -0.01426 3.09986 D12 -1.15838 0.00025 0.00739 -0.03140 -0.02407 -1.18245 D13 -0.89779 0.00029 0.00494 0.00266 0.00765 -0.89014 D14 1.14047 -0.00049 0.00836 -0.02668 -0.01828 1.12218 D15 -3.13204 -0.00004 0.00856 -0.03665 -0.02809 3.12305 D16 -3.11960 0.00006 0.00067 -0.00044 0.00023 -3.11937 D17 0.00400 0.00011 0.00278 -0.01466 -0.01189 -0.00789 D18 -0.00669 0.00006 0.00031 -0.00274 -0.00243 -0.00912 D19 3.11690 0.00011 0.00241 -0.01695 -0.01455 3.10235 D20 3.11326 -0.00011 0.00011 -0.00416 -0.00406 3.10921 D21 -0.03097 -0.00007 0.00034 -0.00458 -0.00424 -0.03521 D22 -0.00120 -0.00007 0.00046 -0.00196 -0.00150 -0.00269 D23 3.13775 -0.00003 0.00069 -0.00237 -0.00168 3.13607 D24 0.00827 -0.00002 -0.00047 0.00326 0.00279 0.01106 D25 -3.13801 0.00000 -0.00086 0.00372 0.00286 -3.13515 D26 -3.11582 -0.00006 -0.00251 0.01705 0.01453 -3.10129 D27 0.02109 -0.00004 -0.00291 0.01752 0.01461 0.03570 D28 -0.00183 -0.00002 -0.00013 0.00092 0.00078 -0.00105 D29 3.14019 -0.00000 -0.00072 0.00325 0.00253 -3.14047 D30 -3.13870 -0.00004 0.00027 0.00044 0.00070 -3.13799 D31 0.00332 -0.00002 -0.00033 0.00278 0.00245 0.00577 D32 -0.00602 0.00001 0.00089 -0.00561 -0.00472 -0.01074 D33 -3.13917 -0.00000 0.00002 -0.00033 -0.00031 -3.13948 D34 3.13515 -0.00001 0.00149 -0.00794 -0.00646 3.12869 D35 0.00200 -0.00002 0.00061 -0.00266 -0.00205 -0.00005 D36 0.00757 0.00004 -0.00106 0.00616 0.00510 0.01267 D37 -3.13137 -0.00001 -0.00129 0.00657 0.00528 -3.12609 D38 3.14077 0.00005 -0.00020 0.00091 0.00071 3.14148 D39 0.00182 0.00001 -0.00043 0.00132 0.00089 0.00272 D40 -2.91989 0.00025 -0.03823 0.17126 0.13294 -2.78696 D41 -0.90923 0.00071 -0.04176 0.18978 0.14796 -0.76127 D42 1.29957 0.00035 -0.04258 0.20334 0.16070 1.46028 D43 -2.97295 0.00081 -0.04611 0.22186 0.17572 -2.79722 D44 -0.73507 0.00056 -0.04122 0.20652 0.16540 -0.56967 D45 1.27559 0.00102 -0.04475 0.22504 0.18042 1.45602 Item Value Threshold Converged? Maximum Force 0.007286 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.559347 0.001800 NO RMS Displacement 0.149338 0.001200 NO Predicted change in Energy=-1.957737D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003550 0.013471 -0.132682 2 6 0 1.390521 0.609684 -0.096849 3 6 0 1.809949 1.630860 -0.958821 4 6 0 3.117966 2.119756 -0.892691 5 6 0 4.023586 1.586232 0.024166 6 6 0 3.615629 0.559430 0.878788 7 6 0 2.307146 0.080927 0.823045 8 1 0 1.992277 -0.708091 1.500648 9 1 0 4.312085 0.137936 1.598018 10 1 0 5.039153 1.968166 0.074716 11 1 0 3.424823 2.915981 -1.564403 12 1 0 1.142150 2.043752 -1.711281 13 6 0 -1.170754 1.015353 -0.349127 14 7 0 -2.462138 0.341888 -0.238506 15 1 0 -3.182402 0.895854 -0.698379 16 1 0 -2.410796 -0.542593 -0.743847 17 6 0 -1.136309 1.995522 0.752222 18 7 0 -1.129646 2.735756 1.616732 19 1 0 -1.088854 3.366702 2.371147 20 1 0 -1.008706 1.601995 -1.266234 21 1 0 -0.103141 -0.713305 -0.950020 22 1 0 -0.211901 -0.521341 0.796710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516637 0.000000 3 C 2.566560 1.400613 0.000000 4 C 3.841602 2.428527 1.397962 0.000000 5 C 4.326199 2.810929 2.422487 1.394784 0.000000 6 C 3.797315 2.430123 2.790206 2.412555 1.396828 7 C 2.501456 1.402138 2.413410 2.785319 2.418743 8 H 2.678011 2.156534 3.398959 3.871945 3.401489 9 H 4.651400 3.410375 3.876459 3.399583 2.158194 10 H 5.412273 3.897104 3.407305 2.156343 1.086188 11 H 4.714672 3.407507 2.150833 1.085971 2.156455 12 H 2.815430 2.173621 1.087489 2.140027 3.394669 13 C 1.553378 2.605445 3.104057 4.461870 5.238933 14 N 2.482683 3.864552 4.520070 5.892905 6.609237 15 H 3.347195 4.621186 5.052884 6.421085 7.274954 16 H 2.545106 4.024470 4.752346 6.138196 6.820778 17 C 2.448413 3.004386 3.426526 4.562896 5.227054 18 N 3.426277 3.715882 4.061464 4.971806 5.514841 19 H 4.323332 4.454150 4.743933 5.468532 5.900461 20 H 2.195151 2.847531 2.835517 4.175767 5.195127 21 H 1.098255 2.170075 3.025740 4.290110 4.823566 22 H 1.092339 2.155324 3.435366 4.573563 4.793541 6 7 8 9 10 6 C 0.000000 7 C 1.394346 0.000000 8 H 2.151416 1.086663 0.000000 9 H 1.086278 2.150259 2.471184 0.000000 10 H 2.158121 3.403752 4.298730 2.489743 0.000000 11 H 3.399841 3.871258 4.957884 4.301822 2.488197 12 H 3.876825 3.410676 4.314145 4.963072 4.287439 13 C 4.962369 3.787207 4.049283 5.884111 6.296860 14 N 6.183440 4.892961 4.895807 7.021718 7.681943 15 H 6.986692 5.754475 5.846851 7.874974 8.327154 16 H 6.337602 5.010280 4.944916 7.151544 7.904156 17 C 4.965812 3.940568 4.202108 5.818161 6.212575 18 N 5.272437 4.414702 4.649727 6.030046 6.404770 19 H 5.678034 4.972500 5.182188 6.339780 6.691933 20 H 5.203128 4.204000 4.690206 6.217575 6.205548 21 H 4.335164 3.095812 3.224372 5.168301 5.889275 22 H 3.978038 2.590177 2.321380 4.641464 5.855978 11 12 13 14 15 11 H 0.000000 12 H 2.448051 0.000000 13 C 5.119435 2.874473 0.000000 14 N 6.560508 4.249271 1.460639 0.000000 15 H 6.963213 4.587526 2.045234 1.018402 0.000000 16 H 6.832971 4.499836 2.029952 1.019956 1.632964 17 C 5.197876 3.355972 1.474749 2.339631 2.738615 18 N 5.558353 4.088471 2.612676 3.308784 3.599831 19 H 6.005413 4.836713 3.596587 4.224417 4.462065 20 H 4.633750 2.240401 1.100679 2.180954 2.355005 21 H 5.098599 3.119556 2.118757 2.680401 3.483470 22 H 5.533154 3.834472 2.143309 2.623053 3.614915 16 17 18 19 20 16 H 0.000000 17 C 3.210073 0.000000 18 N 4.238071 1.138142 0.000000 19 H 5.170426 2.122099 0.984327 0.000000 20 H 2.614957 2.060415 3.100247 4.043656 0.000000 21 H 2.323127 3.361965 4.420175 5.352405 2.506124 22 H 2.684941 2.681624 3.481863 4.285414 3.065811 21 22 21 H 0.000000 22 H 1.760609 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854155 -1.136987 0.111902 2 6 0 0.547206 -0.569157 -0.006175 3 6 0 1.009699 0.099890 -1.146435 4 6 0 2.322423 0.577247 -1.202883 5 6 0 3.190013 0.380526 -0.128634 6 6 0 2.739130 -0.296342 1.007009 7 6 0 1.425772 -0.760410 1.069714 8 1 0 1.077254 -1.273481 1.961975 9 1 0 3.405716 -0.453401 1.850215 10 1 0 4.209296 0.753096 -0.173999 11 1 0 2.662859 1.099121 -2.092311 12 1 0 0.372674 0.237532 -2.017001 13 6 0 -1.998116 -0.262128 -0.470299 14 7 0 -3.302715 -0.853712 -0.184789 15 1 0 -3.999268 -0.484392 -0.829426 16 1 0 -3.249146 -1.856987 -0.360519 17 6 0 -1.983397 1.031858 0.236999 18 7 0 -1.992662 2.020212 0.801302 19 1 0 -1.966025 2.868421 1.300031 20 1 0 -1.797870 -0.019730 -1.525117 21 1 0 -0.939050 -2.096397 -0.415819 22 1 0 -1.100257 -1.326264 1.159190 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1942967 0.6334517 0.6019892 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.1045066437 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.70D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.994826 0.101041 0.003437 0.010020 Ang= 11.66 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1756. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1001 161. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1756. Iteration 1 A^-1*A deviation from orthogonality is 6.83D-10 for 1485 1425. Iteration 2 A*A^-1 deviation from unit magnitude is 1.78D-15 for 187. Iteration 2 A*A^-1 deviation from orthogonality is 1.94D-15 for 862 12. Iteration 2 A^-1*A deviation from unit magnitude is 1.11D-15 for 82. Iteration 2 A^-1*A deviation from orthogonality is 6.89D-16 for 1756 1743. Error on total polarization charges = 0.00646 SCF Done: E(RB3LYP) = -458.860967556 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0098 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001807117 0.001202905 -0.003338206 2 6 -0.001855383 -0.002474933 0.002116432 3 6 0.001653877 0.000172488 -0.002298398 4 6 -0.000953442 -0.000112423 -0.000279563 5 6 0.000411397 -0.000017010 0.000483715 6 6 0.000509182 0.000178053 0.000745698 7 6 0.001140895 0.001840231 0.000259082 8 1 -0.000093180 -0.000198202 -0.000025478 9 1 0.000189300 -0.000042894 -0.000021470 10 1 0.000123574 -0.000056989 -0.000112613 11 1 0.000172509 0.000095230 -0.000201578 12 1 -0.001013254 -0.000285834 0.001152242 13 6 0.000656957 -0.000681757 0.001993585 14 7 -0.000542659 0.000510618 -0.003680615 15 1 -0.000507647 -0.000106780 0.000120243 16 1 0.000452745 0.000424967 0.001436440 17 6 0.000926616 -0.010674532 -0.013461849 18 7 -0.000233744 -0.003687026 -0.004119685 19 1 0.000338676 0.016891846 0.019700990 20 1 -0.000924080 -0.001716059 -0.000400354 21 1 0.000670922 0.000582810 -0.000334953 22 1 0.000683857 -0.001844710 0.000266335 ------------------------------------------------------------------- Cartesian Forces: Max 0.019700990 RMS 0.004042056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025944188 RMS 0.003353640 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.06D-03 DEPred=-1.96D-03 R= 5.40D-01 TightC=F SS= 1.41D+00 RLast= 6.42D-01 DXNew= 4.2426D-01 1.9248D+00 Trust test= 5.40D-01 RLast= 6.42D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.00231 0.00235 0.00674 0.01435 Eigenvalues --- 0.02013 0.02069 0.02088 0.02097 0.02117 Eigenvalues --- 0.02119 0.02128 0.02133 0.02144 0.03722 Eigenvalues --- 0.04435 0.04678 0.04849 0.05382 0.06040 Eigenvalues --- 0.06831 0.09691 0.10525 0.13121 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16163 0.17182 0.21656 0.22000 0.22004 Eigenvalues --- 0.22717 0.23460 0.25092 0.27991 0.30616 Eigenvalues --- 0.33463 0.33809 0.34066 0.34366 0.35044 Eigenvalues --- 0.35177 0.35189 0.35210 0.35337 0.35646 Eigenvalues --- 0.41511 0.41598 0.44214 0.44241 0.45153 Eigenvalues --- 0.45539 0.46005 0.46294 0.51121 1.35119 RFO step: Lambda=-1.77570061D-03 EMin= 1.44649835D-03 Quartic linear search produced a step of -0.21449. Iteration 1 RMS(Cart)= 0.03734035 RMS(Int)= 0.00233401 Iteration 2 RMS(Cart)= 0.00265294 RMS(Int)= 0.00001989 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00001665 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86603 -0.00006 0.00055 -0.00045 0.00010 2.86612 R2 2.93546 0.00028 -0.00191 0.00293 0.00103 2.93648 R3 2.07540 -0.00019 -0.00016 -0.00051 -0.00067 2.07473 R4 2.06422 0.00099 0.00071 0.00114 0.00185 2.06607 R5 2.64677 0.00054 0.00023 0.00056 0.00079 2.64756 R6 2.64966 0.00095 0.00052 0.00076 0.00128 2.65094 R7 2.64177 -0.00030 0.00015 -0.00096 -0.00081 2.64096 R8 2.05506 -0.00028 -0.00029 -0.00017 -0.00046 2.05459 R9 2.63576 0.00078 -0.00023 0.00128 0.00105 2.63681 R10 2.05219 0.00024 0.00011 0.00033 0.00044 2.05263 R11 2.63962 0.00019 0.00047 -0.00025 0.00021 2.63984 R12 2.05260 0.00009 0.00001 0.00011 0.00012 2.05272 R13 2.63493 0.00076 -0.00029 0.00139 0.00109 2.63603 R14 2.05277 0.00012 0.00005 0.00013 0.00018 2.05295 R15 2.05349 0.00016 0.00026 -0.00001 0.00025 2.05374 R16 2.76021 -0.00002 0.00180 -0.00266 -0.00086 2.75935 R17 2.78687 0.00330 -0.00040 0.00582 0.00542 2.79229 R18 2.07998 -0.00072 0.00015 -0.00193 -0.00178 2.07820 R19 1.92450 0.00025 0.00042 -0.00017 0.00025 1.92475 R20 1.92744 -0.00106 -0.00018 -0.00194 -0.00211 1.92532 R21 2.15078 0.02043 0.00246 0.00720 0.00965 2.16043 R22 1.86011 0.02594 0.00914 0.03238 0.04152 1.90163 A1 2.02686 -0.00217 0.00281 -0.01028 -0.00747 2.01939 A2 1.94022 0.00007 -0.00349 0.00106 -0.00244 1.93778 A3 1.92590 0.00017 -0.00011 0.00106 0.00100 1.92690 A4 1.82862 0.00103 0.00091 -0.00019 0.00067 1.82929 A5 1.86608 0.00151 0.00128 0.00785 0.00915 1.87523 A6 1.86701 -0.00045 -0.00160 0.00143 -0.00017 1.86685 A7 2.14997 -0.00329 0.00084 -0.01056 -0.00972 2.14025 A8 2.05800 0.00411 0.00052 0.01132 0.01184 2.06984 A9 2.07480 -0.00082 -0.00135 -0.00075 -0.00210 2.07271 A10 2.10141 0.00060 0.00094 0.00071 0.00165 2.10306 A11 2.11619 -0.00160 -0.00074 -0.00560 -0.00635 2.10984 A12 2.06521 0.00100 -0.00015 0.00505 0.00489 2.07011 A13 2.09999 0.00004 -0.00007 -0.00014 -0.00021 2.09978 A14 2.08465 0.00006 -0.00006 0.00051 0.00045 2.08510 A15 2.09854 -0.00010 0.00013 -0.00036 -0.00024 2.09830 A16 2.08718 -0.00004 -0.00036 0.00037 0.00000 2.08718 A17 2.09805 0.00000 0.00021 -0.00038 -0.00016 2.09789 A18 2.09795 0.00003 0.00015 0.00001 0.00016 2.09811 A19 2.09657 -0.00023 0.00010 -0.00069 -0.00058 2.09598 A20 2.09795 0.00000 -0.00009 -0.00000 -0.00010 2.09785 A21 2.08860 0.00023 -0.00000 0.00073 0.00072 2.08932 A22 2.10632 0.00045 0.00075 0.00052 0.00127 2.10759 A23 2.08689 -0.00032 -0.00055 -0.00044 -0.00099 2.08590 A24 2.08997 -0.00013 -0.00020 -0.00008 -0.00027 2.08970 A25 1.93520 0.00161 -0.00189 0.01008 0.00821 1.94342 A26 1.88290 0.00009 0.00416 -0.00061 0.00351 1.88641 A27 1.92755 -0.00089 -0.00169 -0.00391 -0.00553 1.92202 A28 1.84475 0.00035 0.00348 -0.00001 0.00343 1.84818 A29 2.02530 -0.00149 -0.00368 -0.00580 -0.00942 2.01588 A30 1.83856 0.00042 0.00057 0.00013 0.00069 1.83925 A31 1.91802 0.00095 0.00006 0.00720 0.00726 1.92528 A32 1.89421 -0.00021 -0.00350 0.00239 -0.00111 1.89310 A33 1.85832 0.00021 -0.00109 0.00642 0.00533 1.86365 A34 3.16369 0.00126 0.00234 0.00582 0.00815 3.17184 A35 3.10635 0.00135 0.04488 -0.02540 0.01948 3.12583 A36 3.15666 -0.00057 -0.00195 -0.00666 -0.00861 3.14805 A37 3.15498 -0.00057 0.01199 -0.19118 -0.17919 2.97580 D1 -0.70545 -0.00033 0.04052 -0.09138 -0.05088 -0.75632 D2 2.46722 -0.00041 0.03998 -0.09184 -0.05187 2.41535 D3 1.38261 -0.00048 0.04098 -0.09825 -0.05725 1.32536 D4 -1.72792 -0.00056 0.04045 -0.09871 -0.05824 -1.78615 D5 -2.83204 -0.00088 0.03677 -0.09512 -0.05836 -2.89040 D6 0.34062 -0.00096 0.03623 -0.09557 -0.05935 0.28127 D7 -3.04811 -0.00086 -0.00451 0.02524 0.02072 -3.02739 D8 -1.03579 0.00048 0.00105 0.03030 0.03137 -1.00442 D9 0.96508 0.00056 0.00315 0.02805 0.03122 0.99631 D10 1.08754 -0.00036 -0.00250 0.03054 0.02803 1.11557 D11 3.09986 0.00098 0.00306 0.03560 0.03867 3.13854 D12 -1.18245 0.00106 0.00516 0.03335 0.03853 -1.14392 D13 -0.89014 -0.00094 -0.00164 0.02573 0.02406 -0.86608 D14 1.12218 0.00040 0.00392 0.03079 0.03471 1.15689 D15 3.12305 0.00048 0.00603 0.02854 0.03456 -3.12557 D16 -3.11937 -0.00008 -0.00005 0.00083 0.00079 -3.11857 D17 -0.00789 0.00031 0.00255 0.00759 0.01012 0.00223 D18 -0.00912 0.00008 0.00052 0.00150 0.00202 -0.00710 D19 3.10235 0.00048 0.00312 0.00825 0.01135 3.11370 D20 3.10921 0.00003 0.00087 -0.00022 0.00065 3.10986 D21 -0.03521 0.00008 0.00091 0.00155 0.00246 -0.03275 D22 -0.00269 -0.00000 0.00032 -0.00046 -0.00015 -0.00284 D23 3.13607 0.00005 0.00036 0.00131 0.00167 3.13774 D24 0.01106 -0.00008 -0.00060 -0.00108 -0.00167 0.00938 D25 -3.13515 -0.00002 -0.00061 -0.00040 -0.00101 -3.13616 D26 -3.10129 -0.00042 -0.00312 -0.00746 -0.01060 -3.11188 D27 0.03570 -0.00036 -0.00313 -0.00678 -0.00994 0.02576 D28 -0.00105 -0.00001 -0.00017 -0.00039 -0.00057 -0.00162 D29 -3.14047 -0.00005 -0.00054 -0.00145 -0.00199 3.14072 D30 -3.13799 -0.00007 -0.00015 -0.00108 -0.00124 -3.13923 D31 0.00577 -0.00011 -0.00053 -0.00213 -0.00266 0.00311 D32 -0.01074 0.00010 0.00101 0.00144 0.00245 -0.00828 D33 -3.13948 -0.00007 0.00007 -0.00198 -0.00191 -3.14139 D34 3.12869 0.00014 0.00139 0.00249 0.00387 3.13256 D35 -0.00005 -0.00003 0.00044 -0.00093 -0.00049 -0.00054 D36 0.01267 -0.00009 -0.00109 -0.00101 -0.00210 0.01057 D37 -3.12609 -0.00014 -0.00113 -0.00278 -0.00392 -3.13001 D38 3.14148 0.00007 -0.00015 0.00238 0.00224 -3.13947 D39 0.00272 0.00002 -0.00019 0.00061 0.00042 0.00314 D40 -2.78696 0.00069 -0.02851 0.05319 0.02471 -2.76225 D41 -0.76127 0.00135 -0.03174 0.06620 0.03449 -0.72677 D42 1.46028 -0.00042 -0.03447 0.04882 0.01434 1.47462 D43 -2.79722 0.00024 -0.03769 0.06182 0.02413 -2.77309 D44 -0.56967 -0.00036 -0.03548 0.05188 0.01638 -0.55329 D45 1.45602 0.00030 -0.03870 0.06489 0.02617 1.48218 Item Value Threshold Converged? Maximum Force 0.025944 0.000450 NO RMS Force 0.003354 0.000300 NO Maximum Displacement 0.172731 0.001800 NO RMS Displacement 0.037213 0.001200 NO Predicted change in Energy=-1.069449D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002307 -0.006449 -0.165322 2 6 0 1.389240 0.593887 -0.105855 3 6 0 1.809442 1.613876 -0.969530 4 6 0 3.111483 2.115905 -0.893646 5 6 0 4.012641 1.598203 0.037410 6 6 0 3.605147 0.574696 0.896377 7 6 0 2.301925 0.081942 0.828391 8 1 0 1.987923 -0.706945 1.506759 9 1 0 4.298530 0.164459 1.625166 10 1 0 5.024495 1.989169 0.094324 11 1 0 3.418010 2.910311 -1.568033 12 1 0 1.138824 2.017976 -1.723901 13 6 0 -1.167114 1.007808 -0.336128 14 7 0 -2.465761 0.349074 -0.227836 15 1 0 -3.185404 0.909623 -0.680952 16 1 0 -2.421792 -0.535704 -0.731089 17 6 0 -1.106297 1.969044 0.784440 18 7 0 -1.090577 2.701065 1.662461 19 1 0 -1.071455 3.458107 2.325150 20 1 0 -1.015348 1.608798 -1.244534 21 1 0 -0.099615 -0.691703 -1.017578 22 1 0 -0.204902 -0.589209 0.737277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516688 0.000000 3 C 2.560203 1.401029 0.000000 4 C 3.838037 2.429666 1.397534 0.000000 5 C 4.328489 2.812723 2.422449 1.395338 0.000000 6 C 3.805083 2.432094 2.790352 2.413134 1.396941 7 C 2.510928 1.402817 2.412858 2.785283 2.418935 8 H 2.692130 2.156643 3.398540 3.872055 3.401790 9 H 4.661787 3.412450 3.876702 3.400241 2.158315 10 H 5.414670 3.898970 3.407228 2.156795 1.086252 11 H 4.708891 3.408767 2.150916 1.086203 2.157003 12 H 2.798150 2.169979 1.087244 2.142497 3.396653 13 C 1.553921 2.599866 3.102966 4.454783 5.226658 14 N 2.489762 3.864692 4.519645 5.888178 6.603058 15 H 3.352189 4.621449 5.052497 6.414915 7.266501 16 H 2.540494 4.023786 4.751935 6.137962 6.822468 17 C 2.454265 2.985195 3.421124 4.541719 5.186435 18 N 3.443219 3.703598 4.064414 4.953120 5.468083 19 H 4.398713 4.490943 4.749281 5.446019 5.877162 20 H 2.190885 2.847574 2.838149 4.172650 5.188850 21 H 1.097899 2.168102 2.993744 4.267220 4.823621 22 H 1.093316 2.156821 3.438656 4.579952 4.802318 6 7 8 9 10 6 C 0.000000 7 C 1.394925 0.000000 8 H 2.151879 1.086795 0.000000 9 H 1.086374 2.151300 2.472300 0.000000 10 H 2.158373 3.404227 4.299392 2.489994 0.000000 11 H 3.400505 3.871455 4.958229 4.302504 2.488520 12 H 3.877069 3.408112 4.310838 4.963418 4.290130 13 C 4.947841 3.774595 4.036195 5.867809 6.283660 14 N 6.178243 4.890583 4.894824 7.015934 7.674480 15 H 6.979379 5.750996 5.844885 7.866557 8.316785 16 H 6.340790 5.012680 4.948017 7.155759 7.905914 17 C 4.914717 3.896032 4.154138 5.759819 6.169545 18 N 5.211349 4.366297 4.595208 5.956361 6.352949 19 H 5.676800 5.001847 5.232324 6.338362 6.655447 20 H 5.196330 4.199120 4.685287 6.209557 6.198139 21 H 4.358010 3.126263 3.275718 5.201999 5.888965 22 H 3.987037 2.596715 2.326897 4.651587 5.865835 11 12 13 14 15 11 H 0.000000 12 H 2.452600 0.000000 13 C 5.114730 2.874665 0.000000 14 N 6.555518 4.244582 1.460186 0.000000 15 H 6.956632 4.584226 2.049887 1.018536 0.000000 16 H 6.832187 4.492765 2.027964 1.018837 1.635416 17 C 5.185505 3.366710 1.477615 2.344599 2.755436 18 N 5.550426 4.111482 2.620560 3.316054 3.617893 19 H 5.967600 4.832610 3.618773 4.257688 4.472158 20 H 4.631765 2.244477 1.099738 2.173540 2.348534 21 H 5.064700 3.061859 2.119497 2.702880 3.492801 22 H 5.539547 3.828892 2.151398 2.631217 3.625088 16 17 18 19 20 16 H 0.000000 17 C 3.209535 0.000000 18 N 4.240034 1.143251 0.000000 19 H 5.207161 2.142968 1.006297 0.000000 20 H 2.615454 2.062713 3.106337 4.020663 0.000000 21 H 2.344977 3.367529 4.435706 5.416570 2.486439 22 H 2.659617 2.712821 3.530763 4.433172 3.068490 21 22 21 H 0.000000 22 H 1.760997 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860633 -1.151236 0.153353 2 6 0 0.540631 -0.585976 0.021897 3 6 0 1.009573 0.003695 -1.159316 4 6 0 2.318803 0.485876 -1.240050 5 6 0 3.178675 0.375115 -0.146743 6 6 0 2.722508 -0.219740 1.032029 7 6 0 1.412040 -0.690263 1.116277 8 1 0 1.060002 -1.142276 2.039790 9 1 0 3.383476 -0.310950 1.889356 10 1 0 4.196199 0.749771 -0.211698 11 1 0 2.663361 0.944586 -2.162385 12 1 0 0.372040 0.078952 -2.036806 13 6 0 -1.997788 -0.280837 -0.449933 14 7 0 -3.312807 -0.833589 -0.137952 15 1 0 -4.005656 -0.494677 -0.803169 16 1 0 -3.271420 -1.845791 -0.246414 17 6 0 -1.952570 1.046281 0.198188 18 7 0 -1.949493 2.066945 0.713222 19 1 0 -1.935615 3.024923 1.020988 20 1 0 -1.804475 -0.091618 -1.515883 21 1 0 -0.945076 -2.118205 -0.359699 22 1 0 -1.104169 -1.325700 1.204824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1795022 0.6371016 0.6057509 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.0820281540 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.70D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999565 0.029379 -0.000227 0.002485 Ang= 3.38 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9698412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 216. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1754 458. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 216. Iteration 1 A^-1*A deviation from orthogonality is 5.15D-14 for 1539 1507. Error on total polarization charges = 0.00650 SCF Done: E(RB3LYP) = -458.861785908 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001413933 0.000245503 -0.002890862 2 6 -0.000713323 -0.001838439 0.001926557 3 6 0.001284008 0.000306501 -0.001621364 4 6 -0.000762186 0.000060719 -0.000291704 5 6 0.000188065 -0.000168280 0.000344810 6 6 0.000233702 0.000227875 0.000231906 7 6 0.000093799 0.001314746 0.000135080 8 1 -0.000065084 -0.000148662 -0.000017348 9 1 0.000021101 0.000007896 0.000006306 10 1 0.000052158 -0.000023673 -0.000060037 11 1 0.000127227 -0.000002904 -0.000087029 12 1 -0.000416152 -0.000220875 0.000422777 13 6 0.000258376 -0.002027965 0.003919009 14 7 0.000126610 0.000317089 -0.002410278 15 1 0.000261409 -0.000050905 -0.000024667 16 1 -0.000003891 -0.000233964 0.000968086 17 6 0.000075170 -0.003445570 -0.006004108 18 7 0.000217001 0.005151543 0.000755721 19 1 -0.000071385 0.001185632 0.005166063 20 1 -0.000263692 -0.000206456 -0.000115741 21 1 0.000497369 0.000357523 -0.000300342 22 1 0.000273652 -0.000807335 -0.000052837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006004108 RMS 0.001540590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008646492 RMS 0.001252056 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.18D-04 DEPred=-1.07D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 7.1352D-01 7.7837D-01 Trust test= 7.65D-01 RLast= 2.59D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.00220 0.00564 0.00722 0.01434 Eigenvalues --- 0.02038 0.02081 0.02089 0.02103 0.02117 Eigenvalues --- 0.02128 0.02132 0.02143 0.02223 0.03752 Eigenvalues --- 0.04380 0.04474 0.05135 0.05390 0.06062 Eigenvalues --- 0.06638 0.09564 0.10537 0.13106 0.15855 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16231 0.17254 0.21208 0.21994 0.22000 Eigenvalues --- 0.22792 0.23250 0.23992 0.27925 0.30614 Eigenvalues --- 0.33451 0.33754 0.33948 0.34269 0.35028 Eigenvalues --- 0.35177 0.35185 0.35210 0.35320 0.35627 Eigenvalues --- 0.36551 0.41514 0.41611 0.44223 0.44243 Eigenvalues --- 0.45238 0.45579 0.46022 0.46387 1.18265 RFO step: Lambda=-4.69559851D-03 EMin= 1.21081830D-03 Quartic linear search produced a step of -0.14337. Iteration 1 RMS(Cart)= 0.09902932 RMS(Int)= 0.03516185 Iteration 2 RMS(Cart)= 0.03590306 RMS(Int)= 0.01524183 Iteration 3 RMS(Cart)= 0.02596854 RMS(Int)= 0.00201143 Iteration 4 RMS(Cart)= 0.00194406 RMS(Int)= 0.00011058 Iteration 5 RMS(Cart)= 0.00000563 RMS(Int)= 0.00011053 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86612 -0.00013 -0.00001 0.00055 0.00054 2.86666 R2 2.93648 -0.00027 -0.00015 -0.00029 -0.00044 2.93604 R3 2.07473 -0.00003 0.00010 -0.00205 -0.00195 2.07277 R4 2.06607 0.00033 -0.00026 0.00610 0.00583 2.07190 R5 2.64756 0.00089 -0.00011 0.00397 0.00387 2.65143 R6 2.65094 -0.00012 -0.00018 0.00341 0.00323 2.65417 R7 2.64096 -0.00046 0.00012 -0.00289 -0.00277 2.63819 R8 2.05459 -0.00012 0.00007 -0.00176 -0.00169 2.05290 R9 2.63681 0.00041 -0.00015 0.00307 0.00292 2.63973 R10 2.05263 0.00009 -0.00006 0.00141 0.00135 2.05398 R11 2.63984 0.00003 -0.00003 0.00106 0.00102 2.64085 R12 2.05272 0.00004 -0.00002 0.00037 0.00036 2.05307 R13 2.63603 0.00035 -0.00016 0.00299 0.00283 2.63886 R14 2.05295 0.00001 -0.00003 0.00049 0.00047 2.05341 R15 2.05374 0.00011 -0.00004 0.00115 0.00112 2.05486 R16 2.75935 -0.00046 0.00012 -0.00208 -0.00196 2.75739 R17 2.79229 0.00187 -0.00078 0.01703 0.01626 2.80855 R18 2.07820 -0.00006 0.00026 -0.00457 -0.00431 2.07389 R19 1.92475 -0.00020 -0.00004 0.00058 0.00055 1.92530 R20 1.92532 -0.00028 0.00030 -0.00623 -0.00593 1.91940 R21 2.16043 0.00865 -0.00138 0.03236 0.03098 2.19141 R22 1.90163 0.00430 -0.00595 0.11883 0.11288 2.01450 A1 2.01939 -0.00120 0.00107 -0.02071 -0.01964 1.99975 A2 1.93778 -0.00021 0.00035 -0.01054 -0.01022 1.92757 A3 1.92690 0.00036 -0.00014 0.00195 0.00194 1.92885 A4 1.82929 0.00099 -0.00010 0.00869 0.00837 1.83766 A5 1.87523 0.00033 -0.00131 0.02431 0.02298 1.89820 A6 1.86685 -0.00019 0.00002 -0.00151 -0.00164 1.86520 A7 2.14025 -0.00184 0.00139 -0.02975 -0.02836 2.11189 A8 2.06984 0.00216 -0.00170 0.03745 0.03574 2.10558 A9 2.07271 -0.00032 0.00030 -0.00765 -0.00733 2.06538 A10 2.10306 0.00030 -0.00024 0.00620 0.00592 2.10898 A11 2.10984 -0.00073 0.00091 -0.02016 -0.01932 2.09052 A12 2.07011 0.00044 -0.00070 0.01437 0.01359 2.08369 A13 2.09978 -0.00014 0.00003 -0.00123 -0.00119 2.09859 A14 2.08510 0.00015 -0.00006 0.00177 0.00170 2.08680 A15 2.09830 -0.00001 0.00003 -0.00054 -0.00051 2.09779 A16 2.08718 0.00005 -0.00000 -0.00018 -0.00018 2.08700 A17 2.09789 -0.00005 0.00002 -0.00044 -0.00042 2.09747 A18 2.09811 0.00000 -0.00002 0.00062 0.00060 2.09871 A19 2.09598 0.00001 0.00008 -0.00130 -0.00124 2.09475 A20 2.09785 -0.00003 0.00001 -0.00043 -0.00043 2.09742 A21 2.08932 0.00002 -0.00010 0.00182 0.00170 2.09102 A22 2.10759 0.00011 -0.00018 0.00426 0.00408 2.11167 A23 2.08590 -0.00012 0.00014 -0.00356 -0.00342 2.08248 A24 2.08970 0.00001 0.00004 -0.00070 -0.00066 2.08903 A25 1.94342 0.00009 -0.00118 0.02097 0.01941 1.96283 A26 1.88641 0.00097 -0.00050 0.02094 0.02000 1.90640 A27 1.92202 -0.00045 0.00079 -0.01981 -0.01899 1.90303 A28 1.84818 0.00027 -0.00049 0.01471 0.01365 1.86182 A29 2.01588 -0.00042 0.00135 -0.03197 -0.03059 1.98529 A30 1.83925 -0.00033 -0.00010 -0.00073 -0.00058 1.83866 A31 1.92528 -0.00022 -0.00104 0.01818 0.01708 1.94237 A32 1.89310 0.00062 0.00016 -0.00317 -0.00307 1.89004 A33 1.86365 0.00015 -0.00076 0.01552 0.01464 1.87829 A34 3.17184 0.00152 -0.00117 0.02641 0.02524 3.19708 A35 3.12583 0.00085 -0.00279 -0.13661 -0.13940 2.98642 A36 3.14805 0.00302 0.00123 0.02880 0.03004 3.17809 A37 2.97580 0.00555 0.02569 0.49985 0.52554 3.50133 D1 -0.75632 -0.00083 0.00729 -0.11676 -0.10954 -0.86586 D2 2.41535 -0.00085 0.00744 -0.11888 -0.11149 2.30386 D3 1.32536 -0.00054 0.00821 -0.12812 -0.11985 1.20551 D4 -1.78615 -0.00056 0.00835 -0.13024 -0.12180 -1.90795 D5 -2.89040 -0.00068 0.00837 -0.13540 -0.12706 -3.01747 D6 0.28127 -0.00070 0.00851 -0.13752 -0.12902 0.15225 D7 -3.02739 -0.00065 -0.00297 -0.00870 -0.01179 -3.03918 D8 -1.00442 0.00030 -0.00450 0.03308 0.02878 -0.97564 D9 0.99631 0.00021 -0.00448 0.03335 0.02885 1.02516 D10 1.11557 -0.00037 -0.00402 0.01116 0.00708 1.12264 D11 3.13854 0.00058 -0.00554 0.05295 0.04764 -3.09700 D12 -1.14392 0.00049 -0.00552 0.05321 0.04772 -1.09621 D13 -0.86608 -0.00075 -0.00345 -0.00145 -0.00512 -0.87120 D14 1.15689 0.00021 -0.00498 0.04034 0.03544 1.19234 D15 -3.12557 0.00011 -0.00495 0.04060 0.03552 -3.09005 D16 -3.11857 -0.00002 -0.00011 0.00296 0.00292 -3.11565 D17 0.00223 0.00007 -0.00145 0.02637 0.02479 0.02702 D18 -0.00710 0.00003 -0.00029 0.00583 0.00556 -0.00154 D19 3.11370 0.00013 -0.00163 0.02924 0.02742 3.14112 D20 3.10986 0.00002 -0.00009 0.00205 0.00194 3.11179 D21 -0.03275 0.00003 -0.00035 0.00659 0.00624 -0.02651 D22 -0.00284 0.00003 0.00002 0.00044 0.00043 -0.00241 D23 3.13774 0.00004 -0.00024 0.00498 0.00473 -3.14072 D24 0.00938 -0.00005 0.00024 -0.00523 -0.00498 0.00440 D25 -3.13616 -0.00005 0.00014 -0.00453 -0.00435 -3.14050 D26 -3.11188 -0.00013 0.00152 -0.02772 -0.02637 -3.13826 D27 0.02576 -0.00013 0.00142 -0.02701 -0.02574 0.00002 D28 -0.00162 -0.00000 0.00008 -0.00169 -0.00166 -0.00328 D29 3.14072 -0.00003 0.00029 -0.00557 -0.00530 3.13543 D30 -3.13923 0.00000 0.00018 -0.00240 -0.00230 -3.14153 D31 0.00311 -0.00002 0.00038 -0.00629 -0.00594 -0.00283 D32 -0.00828 0.00007 -0.00035 0.00798 0.00764 -0.00064 D33 -3.14139 -0.00002 0.00027 -0.00432 -0.00402 3.13778 D34 3.13256 0.00009 -0.00056 0.01186 0.01128 -3.13934 D35 -0.00054 0.00000 0.00007 -0.00044 -0.00038 -0.00092 D36 0.01057 -0.00008 0.00030 -0.00738 -0.00705 0.00352 D37 -3.13001 -0.00010 0.00056 -0.01192 -0.01136 -3.14137 D38 -3.13947 0.00001 -0.00032 0.00485 0.00455 -3.13492 D39 0.00314 -0.00001 -0.00006 0.00031 0.00024 0.00338 D40 -2.76225 0.00085 -0.00354 0.05986 0.05637 -2.70588 D41 -0.72677 0.00127 -0.00495 0.08686 0.08203 -0.64474 D42 1.47462 -0.00052 -0.00206 0.01530 0.01307 1.48769 D43 -2.77309 -0.00009 -0.00346 0.04230 0.03873 -2.73436 D44 -0.55329 -0.00006 -0.00235 0.02397 0.02165 -0.53164 D45 1.48218 0.00037 -0.00375 0.05097 0.04731 1.52950 Item Value Threshold Converged? Maximum Force 0.008646 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.755463 0.001800 NO RMS Displacement 0.140068 0.001200 NO Predicted change in Energy=-3.356567D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015422 -0.014878 -0.188808 2 6 0 1.377802 0.579187 -0.103818 3 6 0 1.817892 1.526506 -1.040582 4 6 0 3.111328 2.048068 -0.977290 5 6 0 3.991454 1.627190 0.022471 6 6 0 3.567771 0.683236 0.961827 7 6 0 2.271729 0.167273 0.898137 8 1 0 1.947569 -0.566829 1.631908 9 1 0 4.245528 0.346363 1.741509 10 1 0 4.999664 2.029501 0.067311 11 1 0 3.430342 2.781732 -1.713059 12 1 0 1.145938 1.861304 -1.825783 13 6 0 -1.154930 1.029714 -0.344666 14 7 0 -2.480217 0.422168 -0.284540 15 1 0 -3.169939 0.989797 -0.774522 16 1 0 -2.438638 -0.480107 -0.749106 17 6 0 -1.081599 2.004735 0.774620 18 7 0 -1.076777 2.725824 1.682795 19 1 0 -0.919598 3.058333 2.683371 20 1 0 -0.979268 1.617996 -1.254323 21 1 0 -0.100329 -0.668534 -1.065528 22 1 0 -0.223212 -0.634644 0.691425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516973 0.000000 3 C 2.542129 1.403075 0.000000 4 C 3.828056 2.434271 1.396069 0.000000 5 C 4.335444 2.818765 2.421692 1.396883 0.000000 6 C 3.827609 2.437702 2.789771 2.414804 1.397479 7 C 2.538836 1.404526 2.410832 2.785595 2.419835 8 H 2.733677 2.156555 3.397215 3.872974 3.403156 9 H 4.691728 3.418084 3.876362 3.402069 2.158741 10 H 5.421823 3.905199 3.406480 2.158089 1.086440 11 H 4.692297 3.413764 2.151235 1.086917 2.158675 12 H 2.747454 2.159340 1.086348 2.148855 3.401148 13 C 1.553687 2.583740 3.093343 4.431502 5.193942 14 N 2.505073 3.865439 4.501655 5.864199 6.590057 15 H 3.362055 4.615235 5.023675 6.373019 7.233742 16 H 2.530286 4.012943 4.714817 6.102938 6.810441 17 C 2.478662 2.975314 3.454086 4.544414 5.142386 18 N 3.484368 3.718197 4.151415 5.007556 5.445239 19 H 4.302508 4.380939 4.869103 5.537999 5.766020 20 H 2.174994 2.821092 2.806806 4.122461 5.132091 21 H 1.096865 2.160224 2.915201 4.207429 4.816304 22 H 1.096401 2.160796 3.440424 4.593550 4.829783 6 7 8 9 10 6 C 0.000000 7 C 1.396423 0.000000 8 H 2.153306 1.087385 0.000000 9 H 1.086620 2.153888 2.475187 0.000000 10 H 2.159376 3.405847 4.301648 2.490906 0.000000 11 H 3.402585 3.872482 4.959866 4.304601 2.489646 12 H 3.876065 3.399542 4.300473 4.962668 4.296893 13 C 4.912318 3.745712 4.010148 5.829583 6.248866 14 N 6.180594 4.903538 4.925056 7.024690 7.658716 15 H 6.964598 5.752051 5.865397 7.857072 8.278411 16 H 6.352763 5.031905 4.991548 7.180828 7.892591 17 C 4.837153 3.825746 4.064940 5.662452 6.122308 18 N 5.124820 4.286533 4.471109 5.830284 6.325961 19 H 5.361089 4.661530 4.740044 5.909349 6.552856 20 H 5.143992 4.160128 4.655122 6.155530 6.137074 21 H 4.403681 3.190802 3.388273 5.272187 5.879851 22 H 4.022620 2.628789 2.366727 4.694112 5.896237 11 12 13 14 15 11 H 0.000000 12 H 2.465440 0.000000 13 C 5.095761 2.859938 0.000000 14 N 6.522493 4.194704 1.459148 0.000000 15 H 6.903303 4.526751 2.060736 1.018824 0.000000 16 H 6.783341 4.414819 2.022631 1.015702 1.641970 17 C 5.210555 3.427038 1.486218 2.362726 2.791255 18 N 5.643497 4.242401 2.644521 3.338695 3.665177 19 H 6.190886 5.102135 3.652353 4.265371 4.615181 20 H 4.583599 2.214106 1.097456 2.150194 2.328924 21 H 4.978883 2.920831 2.125058 2.731929 3.501036 22 H 5.549920 3.800087 2.170638 2.676458 3.670287 16 17 18 19 20 16 H 0.000000 17 C 3.215235 0.000000 18 N 4.248152 1.159644 0.000000 19 H 5.158482 2.186239 1.066030 0.000000 20 H 2.605195 2.068006 3.140614 4.193276 0.000000 21 H 2.367132 3.390487 4.475309 5.349297 2.456908 22 H 2.647097 2.776701 3.606124 4.253338 3.071146 21 22 21 H 0.000000 22 H 1.761570 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873710 -1.044463 0.557589 2 6 0 0.530341 -0.555704 0.255985 3 6 0 1.020182 -0.531030 -1.058574 4 6 0 2.323404 -0.109616 -1.328820 5 6 0 3.163671 0.290494 -0.287117 6 6 0 2.690230 0.270090 1.027563 7 6 0 1.384551 -0.147605 1.293517 8 1 0 1.021597 -0.161189 2.318449 9 1 0 3.336701 0.575912 1.845665 10 1 0 4.179537 0.612807 -0.498024 11 1 0 2.681263 -0.097757 -2.355068 12 1 0 0.379622 -0.842174 -1.878954 13 6 0 -1.982731 -0.409549 -0.326097 14 7 0 -3.323443 -0.806356 0.091217 15 1 0 -3.984751 -0.744720 -0.681361 16 1 0 -3.290082 -1.776334 0.390681 17 6 0 -1.918573 1.070254 -0.203989 18 7 0 -1.922839 2.220673 -0.058072 19 1 0 -1.786897 3.158111 0.430958 20 1 0 -1.766558 -0.623640 -1.380536 21 1 0 -0.948765 -2.124910 0.384059 22 1 0 -1.121889 -0.873555 1.611768 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1445328 0.6405761 0.6106116 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 557.3515030228 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.70D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.981841 0.189677 0.001628 0.002841 Ang= 21.87 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9451875. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1755. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1752 467. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1755. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1765 487. Error on total polarization charges = 0.00651 SCF Done: E(RB3LYP) = -458.857546748 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0104 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001979435 -0.001044017 0.003795349 2 6 0.003174065 0.001123355 0.000517455 3 6 -0.000209014 -0.000083084 0.000346367 4 6 -0.000073271 0.000452365 -0.000290630 5 6 -0.000517929 -0.000626145 0.000193202 6 6 -0.000332742 0.000349955 -0.001379537 7 6 -0.003069791 -0.000536461 0.000089431 8 1 0.000123459 0.000097923 0.000032590 9 1 -0.000421626 0.000082855 0.000030446 10 1 -0.000155465 0.000061980 0.000095563 11 1 -0.000062898 -0.000267731 0.000306047 12 1 0.001015356 0.000258858 -0.001548954 13 6 -0.004955048 0.005220021 -0.004132626 14 7 0.001297009 0.000690758 0.002938785 15 1 0.002112974 -0.000224058 -0.000365818 16 1 -0.000969451 -0.001837620 -0.000012275 17 6 0.000594032 0.007913675 0.020335522 18 7 0.008425849 -0.007792448 0.020541619 19 1 -0.007665835 -0.007148633 -0.038859296 20 1 0.001495712 0.000936517 -0.000821206 21 1 -0.001192892 0.000873309 -0.000797002 22 1 -0.000591926 0.001498627 -0.001015032 ------------------------------------------------------------------- Cartesian Forces: Max 0.038859296 RMS 0.006509816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039831449 RMS 0.004883025 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 4.24D-03 DEPred=-3.36D-03 R=-1.26D+00 Trust test=-1.26D+00 RLast= 6.56D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.00228 0.00668 0.01429 0.02022 Eigenvalues --- 0.02074 0.02087 0.02100 0.02112 0.02117 Eigenvalues --- 0.02128 0.02132 0.02143 0.02193 0.03841 Eigenvalues --- 0.04243 0.04614 0.05402 0.05794 0.06314 Eigenvalues --- 0.07103 0.09469 0.10645 0.13002 0.15907 Eigenvalues --- 0.15994 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16263 0.17744 0.21322 0.21994 0.22000 Eigenvalues --- 0.22880 0.23427 0.24305 0.27935 0.30619 Eigenvalues --- 0.33464 0.33802 0.34053 0.34303 0.35041 Eigenvalues --- 0.35177 0.35189 0.35210 0.35337 0.35636 Eigenvalues --- 0.41519 0.41574 0.44015 0.44243 0.44504 Eigenvalues --- 0.45486 0.45975 0.46354 0.47582 1.21022 RFO step: Lambda=-1.26264704D-03 EMin= 1.13741310D-03 Quartic linear search produced a step of -0.75988. Iteration 1 RMS(Cart)= 0.09943396 RMS(Int)= 0.01602136 Iteration 2 RMS(Cart)= 0.02380019 RMS(Int)= 0.00183631 Iteration 3 RMS(Cart)= 0.00193632 RMS(Int)= 0.00005327 Iteration 4 RMS(Cart)= 0.00000916 RMS(Int)= 0.00005294 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86666 -0.00029 -0.00041 -0.00149 -0.00190 2.86476 R2 2.93604 -0.00166 0.00034 0.00247 0.00281 2.93885 R3 2.07277 0.00021 0.00148 -0.00022 0.00126 2.07404 R4 2.07190 -0.00155 -0.00443 -0.00041 -0.00484 2.06706 R5 2.65143 0.00105 -0.00294 0.00230 -0.00064 2.65079 R6 2.65417 -0.00287 -0.00245 -0.00190 -0.00435 2.64982 R7 2.63819 -0.00066 0.00210 -0.00213 -0.00003 2.63816 R8 2.05290 0.00057 0.00129 0.00036 0.00164 2.05454 R9 2.63973 -0.00050 -0.00222 0.00164 -0.00058 2.63915 R10 2.05398 -0.00040 -0.00103 0.00002 -0.00100 2.05297 R11 2.64085 -0.00065 -0.00077 -0.00110 -0.00187 2.63898 R12 2.05307 -0.00012 -0.00027 0.00005 -0.00022 2.05285 R13 2.63886 -0.00088 -0.00215 0.00145 -0.00070 2.63815 R14 2.05341 -0.00027 -0.00035 -0.00014 -0.00049 2.05292 R15 2.05486 -0.00008 -0.00085 -0.00016 -0.00100 2.05386 R16 2.75739 -0.00154 0.00149 -0.00678 -0.00529 2.75210 R17 2.80855 -0.00290 -0.01235 0.00653 -0.00582 2.80272 R18 2.07389 0.00142 0.00328 -0.00087 0.00240 2.07629 R19 1.92530 -0.00138 -0.00041 -0.00182 -0.00223 1.92307 R20 1.91940 0.00160 0.00450 -0.00106 0.00344 1.92284 R21 2.19141 -0.02353 -0.02354 0.00287 -0.02067 2.17074 R22 2.01450 -0.03983 -0.08577 -0.00704 -0.09281 1.92169 A1 1.99975 0.00181 0.01492 -0.01414 0.00075 2.00050 A2 1.92757 0.00015 0.00776 0.00605 0.01382 1.94138 A3 1.92885 0.00019 -0.00148 0.00077 -0.00090 1.92795 A4 1.83766 -0.00095 -0.00636 0.00355 -0.00267 1.83499 A5 1.89820 -0.00203 -0.01746 0.00005 -0.01743 1.88077 A6 1.86520 0.00072 0.00125 0.00504 0.00635 1.87155 A7 2.11189 0.00270 0.02155 -0.01229 0.00926 2.12115 A8 2.10558 -0.00410 -0.02716 0.01074 -0.01642 2.08916 A9 2.06538 0.00141 0.00557 0.00155 0.00712 2.07250 A10 2.10898 -0.00087 -0.00450 -0.00041 -0.00491 2.10407 A11 2.09052 0.00191 0.01468 -0.00400 0.01068 2.10120 A12 2.08369 -0.00103 -0.01032 0.00441 -0.00592 2.07777 A13 2.09859 -0.00047 0.00090 -0.00095 -0.00005 2.09854 A14 2.08680 0.00030 -0.00129 0.00138 0.00008 2.08688 A15 2.09779 0.00017 0.00039 -0.00042 -0.00004 2.09775 A16 2.08700 0.00028 0.00014 0.00121 0.00135 2.08835 A17 2.09747 -0.00013 0.00032 -0.00092 -0.00061 2.09687 A18 2.09871 -0.00015 -0.00045 -0.00029 -0.00074 2.09797 A19 2.09475 0.00056 0.00094 -0.00011 0.00083 2.09558 A20 2.09742 -0.00002 0.00033 0.00016 0.00050 2.09792 A21 2.09102 -0.00055 -0.00129 -0.00006 -0.00134 2.08968 A22 2.11167 -0.00090 -0.00310 -0.00128 -0.00438 2.10729 A23 2.08248 0.00058 0.00260 0.00060 0.00320 2.08568 A24 2.08903 0.00032 0.00050 0.00068 0.00119 2.09022 A25 1.96283 -0.00102 -0.01475 0.00948 -0.00523 1.95760 A26 1.90640 -0.00182 -0.01519 -0.00271 -0.01775 1.88865 A27 1.90303 -0.00002 0.01443 -0.00476 0.00953 1.91256 A28 1.86182 -0.00012 -0.01037 -0.00362 -0.01376 1.84807 A29 1.98529 0.00184 0.02324 0.00022 0.02338 2.00867 A30 1.83866 0.00111 0.00044 0.00070 0.00110 1.83977 A31 1.94237 -0.00276 -0.01298 0.00142 -0.01149 1.93088 A32 1.89004 0.00232 0.00233 0.01291 0.01531 1.90535 A33 1.87829 0.00001 -0.01113 0.00939 -0.00160 1.87669 A34 3.19708 0.00046 -0.01918 0.01240 -0.00678 3.19030 A35 2.98642 0.00471 0.10593 0.10658 0.21251 3.19893 A36 3.17809 -0.00925 -0.02283 0.00446 -0.01836 3.15973 A37 3.50133 -0.01036 -0.39935 0.02765 -0.37170 3.12963 D1 -0.86586 -0.00129 0.08323 -0.22199 -0.13872 -1.00458 D2 2.30386 -0.00128 0.08472 -0.22181 -0.13707 2.16679 D3 1.20551 -0.00119 0.09107 -0.22256 -0.13155 1.07397 D4 -1.90795 -0.00118 0.09255 -0.22238 -0.12989 -2.03785 D5 -3.01747 -0.00009 0.09655 -0.21209 -0.11550 -3.13296 D6 0.15225 -0.00008 0.09804 -0.21191 -0.11384 0.03840 D7 -3.03918 0.00132 0.00896 0.00306 0.01203 -3.02715 D8 -0.97564 -0.00065 -0.02187 0.00262 -0.01935 -0.99499 D9 1.02516 -0.00033 -0.02192 -0.00059 -0.02255 1.00261 D10 1.12264 0.00071 -0.00538 0.00148 -0.00388 1.11876 D11 -3.09700 -0.00126 -0.03620 0.00105 -0.03526 -3.13226 D12 -1.09621 -0.00093 -0.03626 -0.00217 -0.03846 -1.13466 D13 -0.87120 0.00128 0.00389 -0.00610 -0.00207 -0.87327 D14 1.19234 -0.00069 -0.02693 -0.00653 -0.03345 1.15889 D15 -3.09005 -0.00036 -0.02699 -0.00974 -0.03665 -3.12670 D16 -3.11565 -0.00003 -0.00222 0.00017 -0.00208 -3.11773 D17 0.02702 -0.00045 -0.01884 -0.00258 -0.02138 0.00564 D18 -0.00154 -0.00013 -0.00422 0.00015 -0.00409 -0.00563 D19 3.14112 -0.00055 -0.02084 -0.00261 -0.02339 3.11773 D20 3.11179 0.00010 -0.00147 -0.00005 -0.00152 3.11027 D21 -0.02651 -0.00000 -0.00474 0.00040 -0.00435 -0.03086 D22 -0.00241 0.00009 -0.00033 0.00035 0.00003 -0.00238 D23 -3.14072 -0.00002 -0.00359 0.00080 -0.00279 3.13968 D24 0.00440 0.00006 0.00378 -0.00037 0.00340 0.00781 D25 -3.14050 -0.00004 0.00330 -0.00124 0.00205 -3.13846 D26 -3.13826 0.00049 0.02004 0.00236 0.02246 -3.11580 D27 0.00002 0.00038 0.01956 0.00149 0.02110 0.02112 D28 -0.00328 0.00004 0.00126 0.00010 0.00138 -0.00190 D29 3.13543 0.00006 0.00402 0.00005 0.00407 3.13950 D30 -3.14153 0.00015 0.00175 0.00097 0.00274 -3.13879 D31 -0.00283 0.00017 0.00451 0.00092 0.00544 0.00261 D32 -0.00064 -0.00008 -0.00581 0.00039 -0.00542 -0.00607 D33 3.13778 0.00009 0.00305 -0.00055 0.00249 3.14027 D34 -3.13934 -0.00011 -0.00857 0.00044 -0.00812 3.13572 D35 -0.00092 0.00007 0.00029 -0.00050 -0.00021 -0.00113 D36 0.00352 0.00002 0.00536 -0.00062 0.00473 0.00824 D37 -3.14137 0.00012 0.00863 -0.00107 0.00756 -3.13381 D38 -3.13492 -0.00016 -0.00346 0.00031 -0.00316 -3.13807 D39 0.00338 -0.00006 -0.00018 -0.00014 -0.00032 0.00306 D40 -2.70588 -0.00068 -0.04284 0.12267 0.07980 -2.62608 D41 -0.64474 -0.00084 -0.06234 0.14295 0.08051 -0.56424 D42 1.48769 0.00222 -0.00993 0.12283 0.11297 1.60066 D43 -2.73436 0.00206 -0.02943 0.14311 0.11367 -2.62069 D44 -0.53164 -0.00006 -0.01645 0.12415 0.10777 -0.42387 D45 1.52950 -0.00022 -0.03595 0.14442 0.10847 1.63797 Item Value Threshold Converged? Maximum Force 0.039831 0.000450 NO RMS Force 0.004883 0.000300 NO Maximum Displacement 0.332754 0.001800 NO RMS Displacement 0.100239 0.001200 NO Predicted change in Energy=-1.215219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007355 0.001311 -0.253846 2 6 0 1.383959 0.595743 -0.158705 3 6 0 1.867673 1.489290 -1.125796 4 6 0 3.162677 2.002487 -1.033284 5 6 0 3.995852 1.623116 0.021384 6 6 0 3.526240 0.728656 0.985534 7 6 0 2.227829 0.223355 0.897440 8 1 0 1.865003 -0.466852 1.654556 9 1 0 4.167183 0.426564 1.809009 10 1 0 5.003940 2.021910 0.090781 11 1 0 3.519918 2.695744 -1.789596 12 1 0 1.244021 1.778824 -1.967978 13 6 0 -1.156618 1.047644 -0.308067 14 7 0 -2.471033 0.423756 -0.244601 15 1 0 -3.158515 0.984422 -0.743219 16 1 0 -2.431075 -0.486418 -0.697747 17 6 0 -1.057146 1.908226 0.895761 18 7 0 -1.029381 2.549738 1.848240 19 1 0 -1.063607 3.124289 2.686594 20 1 0 -1.001377 1.721208 -1.162124 21 1 0 -0.122048 -0.597915 -1.166179 22 1 0 -0.199051 -0.661165 0.595191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515967 0.000000 3 C 2.547569 1.402736 0.000000 4 C 3.829011 2.430566 1.396053 0.000000 5 C 4.328010 2.812457 2.421380 1.396577 0.000000 6 C 3.814627 2.432348 2.790542 2.414633 1.396489 7 C 2.524046 1.402224 2.413667 2.786924 2.419237 8 H 2.714202 2.156021 3.399537 3.873767 3.402313 9 H 4.675786 3.412749 3.876882 3.401646 2.157937 10 H 5.414302 3.898777 3.405865 2.157348 1.086321 11 H 4.696823 3.410590 2.150831 1.086386 2.157937 12 H 2.768346 2.166271 1.087218 2.145908 3.399174 13 C 1.555172 2.584774 3.163869 4.482630 5.194964 14 N 2.499652 3.859783 4.553706 5.903652 6.582539 15 H 3.337036 4.596390 5.065947 6.409217 7.223401 16 H 2.511842 4.002015 4.750356 6.131663 6.802402 17 C 2.461703 2.965385 3.580051 4.640798 5.136012 18 N 3.458003 3.697314 4.285132 5.116249 5.426693 19 H 4.417561 4.525467 5.079364 5.740854 5.912275 20 H 2.184284 2.821941 2.878637 4.175532 5.136401 21 H 1.097533 2.169765 2.883929 4.191560 4.827048 22 H 1.093839 2.157335 3.443486 4.587830 4.810863 6 7 8 9 10 6 C 0.000000 7 C 1.396051 0.000000 8 H 2.153261 1.086854 0.000000 9 H 1.086360 2.152520 2.474283 0.000000 10 H 2.157937 3.404745 4.300262 2.489498 0.000000 11 H 3.401591 3.873288 4.960134 4.303264 2.488412 12 H 3.877449 3.405581 4.307137 4.963780 4.293551 13 C 4.868707 3.686080 3.908424 5.762864 6.249860 14 N 6.129721 4.839807 4.816762 6.948614 7.651262 15 H 6.909410 5.681874 5.752500 7.777591 8.270285 16 H 6.308679 4.975318 4.897958 7.117188 7.886250 17 C 4.733590 3.691864 3.841318 5.506629 6.115365 18 N 4.981393 4.114061 4.185068 5.613705 6.306205 19 H 5.449712 4.738147 4.747437 5.950549 6.690935 20 H 5.108514 4.112559 4.575744 6.100635 6.141989 21 H 4.438430 3.233409 3.452838 5.319662 5.892299 22 H 3.995217 2.600669 2.328160 4.660526 5.875750 11 12 13 14 15 11 H 0.000000 12 H 2.460136 0.000000 13 C 5.175050 3.008819 0.000000 14 N 6.590936 4.313683 1.456349 0.000000 15 H 6.973162 4.638257 2.049621 1.017643 0.000000 16 H 6.836125 4.500126 2.032102 1.017523 1.641526 17 C 5.364778 3.676019 1.483138 2.345880 2.820535 18 N 5.826773 4.508457 2.630995 3.313329 3.701227 19 H 6.420952 5.366607 3.645422 4.226776 4.553163 20 H 4.667499 2.386322 1.098728 2.164514 2.317667 21 H 4.949824 2.856206 2.124748 2.722288 3.450046 22 H 5.548582 3.821758 2.157044 2.654093 3.641116 16 17 18 19 20 16 H 0.000000 17 C 3.187674 0.000000 18 N 4.202980 1.148706 0.000000 19 H 5.134290 2.164702 1.016916 0.000000 20 H 2.670823 2.067118 3.122425 4.096968 0.000000 21 H 2.358700 3.377388 4.451707 5.439228 2.480236 22 H 2.585373 2.725517 3.545346 4.410339 3.067179 21 22 21 H 0.000000 22 H 1.764186 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874664 -0.891694 0.764750 2 6 0 0.530612 -0.486377 0.365911 3 6 0 1.098356 -0.904270 -0.846814 4 6 0 2.404657 -0.542382 -1.180850 5 6 0 3.165354 0.234162 -0.304068 6 6 0 2.611804 0.649455 0.908902 7 6 0 1.302160 0.295077 1.237849 8 1 0 0.873860 0.627104 2.179958 9 1 0 3.195959 1.252718 1.598115 10 1 0 4.182350 0.513232 -0.564705 11 1 0 2.827454 -0.872433 -2.125596 12 1 0 0.531995 -1.529422 -1.532717 13 6 0 -1.979776 -0.481619 -0.249708 14 7 0 -3.317927 -0.758621 0.253853 15 1 0 -3.956381 -0.955129 -0.513844 16 1 0 -3.287461 -1.585314 0.846310 17 6 0 -1.913262 0.987921 -0.438722 18 7 0 -1.912924 2.130572 -0.556501 19 1 0 -1.970800 3.139215 -0.672298 20 1 0 -1.754030 -0.913190 -1.234587 21 1 0 -0.962333 -1.981651 0.859016 22 1 0 -1.136107 -0.460427 1.735389 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1491695 0.6469154 0.6084121 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.1666469272 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.72D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.944822 0.327423 0.010233 0.000809 Ang= 38.24 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.989819 0.142075 0.007809 -0.003490 Ang= 16.37 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= 9282243. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1759. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1752 555. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1759. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1751 563. Error on total polarization charges = 0.00633 SCF Done: E(RB3LYP) = -458.863484369 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000438286 0.000489495 -0.000837573 2 6 0.000379957 -0.001402620 0.000401582 3 6 0.000786218 -0.000137291 -0.000778287 4 6 -0.000613609 0.000234017 -0.000311481 5 6 -0.000027713 -0.000199348 0.000482764 6 6 0.000096362 0.000562635 0.000070900 7 6 -0.000616361 0.000906977 0.000080218 8 1 0.000045364 -0.000313523 -0.000036807 9 1 -0.000026248 -0.000014880 0.000001991 10 1 0.000047957 -0.000091427 -0.000043663 11 1 0.000103968 -0.000108200 -0.000016001 12 1 -0.000486971 -0.000107012 0.000013903 13 6 0.001232902 -0.001049794 0.000975236 14 7 -0.000010100 0.001155138 -0.001282405 15 1 0.000195771 -0.000094539 0.000184626 16 1 -0.000036465 -0.000360211 0.000820919 17 6 -0.000531387 0.003323647 0.006252804 18 7 -0.001868711 0.000050910 -0.000725221 19 1 0.001456942 -0.003211873 -0.004592430 20 1 0.000066200 -0.000124299 -0.000350295 21 1 0.000188975 0.000933195 -0.000086117 22 1 0.000055234 -0.000440997 -0.000224661 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252804 RMS 0.001255876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006193391 RMS 0.000950452 Search for a local minimum. Step number 7 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 DE= -1.70D-03 DEPred=-1.22D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-01 DXNew= 6.0000D-01 2.1751D+00 Trust test= 1.40D+00 RLast= 7.25D-01 DXMaxT set to 6.00D-01 ITU= 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.00228 0.00666 0.01428 0.01943 Eigenvalues --- 0.02071 0.02084 0.02095 0.02108 0.02117 Eigenvalues --- 0.02128 0.02132 0.02143 0.02457 0.03875 Eigenvalues --- 0.04193 0.04456 0.05403 0.06053 0.06347 Eigenvalues --- 0.07909 0.09426 0.10702 0.12953 0.15827 Eigenvalues --- 0.15997 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16248 0.17480 0.21103 0.21994 0.22000 Eigenvalues --- 0.22910 0.23444 0.24122 0.27923 0.30629 Eigenvalues --- 0.33464 0.33795 0.34040 0.34203 0.35040 Eigenvalues --- 0.35177 0.35189 0.35210 0.35341 0.35637 Eigenvalues --- 0.41518 0.41595 0.44158 0.44244 0.44874 Eigenvalues --- 0.45512 0.45980 0.46366 0.51217 1.29250 RFO step: Lambda=-2.35732799D-03 EMin= 9.69978931D-04 Quartic linear search produced a step of 0.78965. Iteration 1 RMS(Cart)= 0.15181204 RMS(Int)= 0.04481104 Iteration 2 RMS(Cart)= 0.13028444 RMS(Int)= 0.00379526 Iteration 3 RMS(Cart)= 0.00638071 RMS(Int)= 0.00012530 Iteration 4 RMS(Cart)= 0.00001230 RMS(Int)= 0.00012506 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86476 -0.00054 -0.00108 -0.00313 -0.00421 2.86055 R2 2.93885 -0.00064 0.00187 0.00301 0.00487 2.94372 R3 2.07404 -0.00046 -0.00055 -0.00188 -0.00242 2.07161 R4 2.06706 0.00008 0.00078 -0.00031 0.00047 2.06753 R5 2.65079 0.00027 0.00255 -0.00053 0.00203 2.65282 R6 2.64982 -0.00051 -0.00089 -0.00136 -0.00223 2.64759 R7 2.63816 -0.00036 -0.00221 -0.00123 -0.00344 2.63472 R8 2.05454 0.00024 -0.00004 0.00148 0.00144 2.05599 R9 2.63915 0.00043 0.00185 0.00197 0.00381 2.64296 R10 2.05297 -0.00003 0.00027 -0.00013 0.00014 2.05311 R11 2.63898 -0.00015 -0.00067 -0.00125 -0.00194 2.63704 R12 2.05285 0.00001 0.00010 0.00004 0.00014 2.05299 R13 2.63815 0.00012 0.00168 0.00140 0.00307 2.64123 R14 2.05292 -0.00001 -0.00002 0.00001 -0.00001 2.05291 R15 2.05386 0.00016 0.00009 0.00004 0.00013 2.05398 R16 2.75210 -0.00045 -0.00573 -0.00406 -0.00978 2.74232 R17 2.80272 0.00078 0.00824 0.00491 0.01315 2.81587 R18 2.07629 0.00021 -0.00151 -0.00069 -0.00220 2.07409 R19 1.92307 -0.00027 -0.00133 -0.00105 -0.00238 1.92068 R20 1.92284 -0.00004 -0.00196 -0.00095 -0.00291 1.91993 R21 2.17074 -0.00619 0.00814 -0.00978 -0.00164 2.16910 R22 1.92169 -0.00565 0.01585 -0.01417 0.00168 1.92337 A1 2.00050 -0.00104 -0.01492 -0.01506 -0.03004 1.97045 A2 1.94138 -0.00002 0.00284 0.00301 0.00569 1.94708 A3 1.92795 0.00049 0.00083 0.00593 0.00674 1.93469 A4 1.83499 0.00047 0.00450 -0.00365 0.00076 1.83575 A5 1.88077 0.00018 0.00438 0.00433 0.00868 1.88945 A6 1.87155 -0.00002 0.00372 0.00633 0.00993 1.88149 A7 2.12115 -0.00117 -0.01508 -0.01068 -0.02589 2.09526 A8 2.08916 0.00088 0.01525 0.00764 0.02277 2.11193 A9 2.07250 0.00030 -0.00016 0.00371 0.00349 2.07599 A10 2.10407 -0.00004 0.00080 -0.00180 -0.00098 2.10309 A11 2.10120 -0.00042 -0.00682 -0.00391 -0.01076 2.09044 A12 2.07777 0.00046 0.00606 0.00580 0.01183 2.08960 A13 2.09854 -0.00021 -0.00098 -0.00069 -0.00166 2.09688 A14 2.08688 0.00019 0.00141 0.00118 0.00258 2.08947 A15 2.09775 0.00002 -0.00043 -0.00048 -0.00092 2.09683 A16 2.08835 0.00012 0.00092 0.00156 0.00247 2.09081 A17 2.09687 -0.00004 -0.00081 -0.00071 -0.00151 2.09536 A18 2.09797 -0.00008 -0.00011 -0.00085 -0.00096 2.09701 A19 2.09558 0.00002 -0.00032 -0.00059 -0.00092 2.09466 A20 2.09792 0.00002 0.00005 0.00037 0.00041 2.09833 A21 2.08968 -0.00004 0.00028 0.00024 0.00051 2.09019 A22 2.10729 -0.00018 -0.00024 -0.00215 -0.00236 2.10493 A23 2.08568 0.00010 -0.00018 0.00154 0.00135 2.08703 A24 2.09022 0.00008 0.00042 0.00061 0.00101 2.09123 A25 1.95760 0.00112 0.01120 0.01490 0.02611 1.98371 A26 1.88865 0.00030 0.00177 -0.00576 -0.00405 1.88460 A27 1.91256 -0.00079 -0.00747 -0.00525 -0.01270 1.89985 A28 1.84807 -0.00070 -0.00009 -0.00605 -0.00621 1.84186 A29 2.00867 -0.00026 -0.00569 -0.00010 -0.00572 2.00295 A30 1.83977 0.00032 0.00041 0.00080 0.00115 1.84091 A31 1.93088 -0.00000 0.00442 0.00852 0.01255 1.94343 A32 1.90535 0.00054 0.00967 0.01130 0.02058 1.92593 A33 1.87669 0.00013 0.01030 0.00945 0.01902 1.89571 A34 3.19030 -0.00193 0.01457 -0.01752 -0.00295 3.18735 A35 3.19893 -0.00241 0.05773 -0.08666 -0.02893 3.17000 A36 3.15973 -0.00015 0.00922 -0.01229 -0.00307 3.15666 A37 3.12963 0.00021 0.12148 -0.04574 0.07574 3.20537 D1 -1.00458 -0.00043 -0.19604 -0.16823 -0.36429 -1.36887 D2 2.16679 -0.00075 -0.19627 -0.19463 -0.39086 1.77593 D3 1.07397 -0.00056 -0.19851 -0.18130 -0.37987 0.69410 D4 -2.03785 -0.00089 -0.19875 -0.20770 -0.40644 -2.44429 D5 -3.13296 -0.00028 -0.19154 -0.16760 -0.35916 2.79106 D6 0.03840 -0.00061 -0.19178 -0.19400 -0.38573 -0.34733 D7 -3.02715 -0.00014 0.00019 0.01297 0.01316 -3.01399 D8 -0.99499 -0.00017 0.00745 0.01051 0.01800 -0.97698 D9 1.00261 -0.00004 0.00498 0.00560 0.01066 1.01327 D10 1.11876 0.00019 0.00252 0.02101 0.02347 1.14224 D11 -3.13226 0.00016 0.00978 0.01856 0.02832 -3.10394 D12 -1.13466 0.00029 0.00731 0.01365 0.02097 -1.11369 D13 -0.87327 -0.00009 -0.00568 0.01362 0.00788 -0.86539 D14 1.15889 -0.00011 0.00158 0.01117 0.01273 1.17161 D15 -3.12670 0.00002 -0.00089 0.00626 0.00538 -3.12132 D16 -3.11773 -0.00036 0.00067 -0.02501 -0.02399 3.14147 D17 0.00564 -0.00024 0.00269 -0.01868 -0.01577 -0.01013 D18 -0.00563 -0.00002 0.00116 0.00121 0.00237 -0.00326 D19 3.11773 0.00010 0.00319 0.00754 0.01059 3.12833 D20 3.11027 0.00040 0.00033 0.02802 0.02870 3.13897 D21 -0.03086 0.00036 0.00149 0.02617 0.02797 -0.00290 D22 -0.00238 0.00011 0.00037 0.00261 0.00292 0.00055 D23 3.13968 0.00006 0.00153 0.00076 0.00219 -3.14132 D24 0.00781 -0.00005 -0.00124 -0.00329 -0.00447 0.00334 D25 -3.13846 -0.00005 -0.00182 -0.00174 -0.00354 3.14119 D26 -3.11580 -0.00016 -0.00309 -0.00943 -0.01246 -3.12826 D27 0.02112 -0.00016 -0.00366 -0.00788 -0.01153 0.00959 D28 -0.00190 0.00003 -0.00022 0.00151 0.00124 -0.00065 D29 3.13950 -0.00002 -0.00096 -0.00085 -0.00184 3.13766 D30 -3.13879 0.00003 0.00035 -0.00005 0.00030 -3.13849 D31 0.00261 -0.00002 -0.00039 -0.00241 -0.00278 -0.00018 D32 -0.00607 0.00006 0.00175 0.00229 0.00402 -0.00205 D33 3.14027 -0.00004 -0.00120 -0.00262 -0.00377 3.13650 D34 3.13572 0.00011 0.00249 0.00465 0.00711 -3.14036 D35 -0.00113 0.00002 -0.00046 -0.00025 -0.00068 -0.00181 D36 0.00824 -0.00013 -0.00184 -0.00439 -0.00614 0.00210 D37 -3.13381 -0.00008 -0.00300 -0.00253 -0.00541 -3.13922 D38 -3.13807 -0.00004 0.00110 0.00049 0.00161 -3.13646 D39 0.00306 0.00001 -0.00006 0.00235 0.00235 0.00541 D40 -2.62608 0.00029 0.10753 0.08874 0.19607 -2.43000 D41 -0.56424 0.00078 0.12835 0.11229 0.24083 -0.32341 D42 1.60066 -0.00025 0.09953 0.09138 0.19072 1.79138 D43 -2.62069 0.00023 0.12035 0.11493 0.23547 -2.38522 D44 -0.42387 -0.00004 0.10220 0.09443 0.19644 -0.22743 D45 1.63797 0.00044 0.12302 0.11799 0.24119 1.87916 Item Value Threshold Converged? Maximum Force 0.006193 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.904020 0.001800 NO RMS Displacement 0.273481 0.001200 NO Predicted change in Energy=-1.290632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019736 0.016551 -0.400750 2 6 0 1.369125 0.597694 -0.243447 3 6 0 1.964839 1.293068 -1.307524 4 6 0 3.243509 1.832269 -1.172811 5 6 0 3.946882 1.680624 0.026493 6 6 0 3.364650 0.988307 1.089044 7 6 0 2.081473 0.450970 0.954030 8 1 0 1.630148 -0.085770 1.784460 9 1 0 3.906582 0.862281 2.022097 10 1 0 4.944608 2.098190 0.128662 11 1 0 3.692607 2.367742 -2.004662 12 1 0 1.428763 1.404292 -2.247713 13 6 0 -1.143752 1.085771 -0.259519 14 7 0 -2.481937 0.524736 -0.239430 15 1 0 -3.128367 1.090009 -0.783145 16 1 0 -2.475790 -0.417313 -0.619858 17 6 0 -0.974058 1.760203 1.058331 18 7 0 -0.891708 2.259613 2.088546 19 1 0 -0.843654 2.645902 3.028970 20 1 0 -0.984874 1.868905 -1.011916 21 1 0 -0.163051 -0.420927 -1.395657 22 1 0 -0.199171 -0.769185 0.339149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513739 0.000000 3 C 2.527899 1.403809 0.000000 4 C 3.813355 2.429241 1.394232 0.000000 5 C 4.322700 2.808993 2.420392 1.398592 0.000000 6 C 3.823332 2.431097 2.792111 2.417216 1.395461 7 C 2.537563 1.401042 2.416062 2.789582 2.419116 8 H 2.740023 2.155843 3.401995 3.876501 3.402624 9 H 4.690567 3.411947 3.878442 3.404112 2.157254 10 H 5.409086 3.895387 3.404391 2.158306 1.086397 11 H 4.677833 3.410794 2.150839 1.086460 2.159254 12 H 2.726765 2.161305 1.087982 2.152181 3.404306 13 C 1.557751 2.559888 3.287039 4.543063 5.133245 14 N 2.519268 3.851755 4.637346 5.946560 6.537317 15 H 3.310910 4.556433 5.124154 6.426787 7.145872 16 H 2.503687 3.994408 4.808064 6.170637 6.787476 17 C 2.465760 2.921739 3.801657 4.771904 5.028586 18 N 3.462406 3.648497 4.541735 5.283852 5.291431 19 H 4.399468 4.449749 5.340690 5.917928 5.735492 20 H 2.176289 2.783493 3.019897 4.231602 5.043408 21 H 1.096250 2.170884 2.733763 4.090379 4.830173 22 H 1.094088 2.160400 3.412823 4.572268 4.825876 6 7 8 9 10 6 C 0.000000 7 C 1.397678 0.000000 8 H 2.155399 1.086921 0.000000 9 H 1.086352 2.154290 2.477383 0.000000 10 H 2.156488 3.404719 4.300813 2.487984 0.000000 11 H 3.403147 3.876032 4.962953 4.304298 2.488220 12 H 3.880032 3.403823 4.303401 4.966351 4.299980 13 C 4.706783 3.503961 3.639350 5.546313 6.184158 14 N 6.013512 4.717468 4.623645 6.785398 7.600318 15 H 6.758306 5.528886 5.533399 7.577054 8.186620 16 H 6.245547 4.898947 4.769632 7.025095 7.870854 17 C 4.406944 3.325844 3.273647 5.055270 6.000761 18 N 4.553219 3.660344 3.457317 4.998053 6.158716 19 H 4.921459 4.204697 3.889799 5.172992 6.497366 20 H 4.909974 3.908704 4.298699 5.843361 6.042537 21 H 4.539202 3.364390 3.666201 5.467136 5.895565 22 H 4.043754 2.658608 2.429483 4.727706 5.892759 11 12 13 14 15 11 H 0.000000 12 H 2.472306 0.000000 13 C 5.298994 3.266834 0.000000 14 N 6.681146 4.483346 1.451173 0.000000 15 H 7.046303 4.796995 2.052535 1.016381 0.000000 16 H 6.908208 4.605832 2.040449 1.015982 1.650618 17 C 5.615051 4.102456 1.490095 2.341850 2.912257 18 N 6.146705 4.991923 2.637203 3.310302 3.823248 19 H 6.781777 5.877828 3.652154 4.226791 4.708815 20 H 4.807620 2.751128 1.097563 2.155162 2.292068 21 H 4.797255 2.567352 2.126669 2.758328 3.383962 22 H 5.520842 3.750470 2.165986 2.687007 3.646413 16 17 18 19 20 16 H 0.000000 17 C 3.132585 0.000000 18 N 4.124403 1.147839 0.000000 19 H 5.035981 2.164461 1.017805 0.000000 20 H 2.757414 2.073127 3.126371 4.117333 0.000000 21 H 2.439393 3.381880 4.455996 5.426416 2.462922 22 H 2.495295 2.741437 3.565615 4.394692 3.066305 21 22 21 H 0.000000 22 H 1.769785 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.892881 -0.881712 0.826988 2 6 0 0.513136 -0.476912 0.438840 3 6 0 1.244179 -1.258517 -0.469648 4 6 0 2.539800 -0.894319 -0.833802 5 6 0 3.124932 0.254574 -0.291836 6 6 0 2.407629 1.036452 0.614504 7 6 0 1.107680 0.672207 0.976390 8 1 0 0.551059 1.284752 1.680919 9 1 0 2.857060 1.927655 1.043374 10 1 0 4.135927 0.535035 -0.573775 11 1 0 3.094244 -1.508726 -1.537714 12 1 0 0.800188 -2.160386 -0.885833 13 6 0 -1.950318 -0.514043 -0.256172 14 7 0 -3.319962 -0.740206 0.166710 15 1 0 -3.877365 -1.140620 -0.582957 16 1 0 -3.344386 -1.371952 0.962021 17 6 0 -1.850261 0.949343 -0.518610 18 7 0 -1.823918 2.082188 -0.701647 19 1 0 -1.831515 3.094744 -0.804599 20 1 0 -1.674537 -1.000493 -1.200606 21 1 0 -0.978704 -1.967049 0.955216 22 1 0 -1.188189 -0.409271 1.768594 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1306917 0.6888385 0.6003919 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 560.2982520738 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.995489 0.093379 0.015705 -0.005902 Ang= 10.89 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9041088. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 263. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1316 782. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 263. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1516 1470. Error on total polarization charges = 0.00645 SCF Done: E(RB3LYP) = -458.864376036 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000842771 0.001683067 0.000696582 2 6 0.001419044 -0.001294681 -0.003208823 3 6 0.000059818 -0.000092935 0.000490965 4 6 0.000465599 0.000484784 0.000196955 5 6 -0.000078928 0.000179193 -0.000578975 6 6 -0.000786605 0.000009026 0.000071624 7 6 -0.000306115 0.000547110 0.000161878 8 1 0.000588677 -0.000839018 0.000130666 9 1 -0.000111582 0.000009333 -0.000008854 10 1 -0.000006908 -0.000069969 -0.000004548 11 1 0.000119418 -0.000135042 0.000067669 12 1 0.000134594 -0.000123806 0.000164708 13 6 0.000893416 -0.001666654 0.002364796 14 7 -0.000371631 0.000939074 -0.001577566 15 1 0.000456255 -0.000380723 0.000223530 16 1 -0.000274530 -0.000372408 0.000436617 17 6 0.000176236 0.002250683 0.001667298 18 7 -0.001197354 0.000072921 0.004700032 19 1 0.000067214 -0.001554849 -0.006563682 20 1 -0.000433712 0.000171964 -0.000131280 21 1 0.000511593 0.000583099 0.000651539 22 1 -0.000481727 -0.000400169 0.000048867 ------------------------------------------------------------------- Cartesian Forces: Max 0.006563682 RMS 0.001310842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006653242 RMS 0.000966256 Search for a local minimum. Step number 8 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -8.92D-04 DEPred=-1.29D-03 R= 6.91D-01 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 1.0091D+00 3.2519D+00 Trust test= 6.91D-01 RLast= 1.08D+00 DXMaxT set to 1.01D+00 ITU= 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00238 0.00688 0.01406 0.01853 Eigenvalues --- 0.02076 0.02091 0.02095 0.02114 0.02120 Eigenvalues --- 0.02128 0.02132 0.02143 0.02556 0.03893 Eigenvalues --- 0.04113 0.04359 0.05488 0.05948 0.06668 Eigenvalues --- 0.07904 0.09135 0.10983 0.12758 0.15800 Eigenvalues --- 0.15998 0.16000 0.16000 0.16003 0.16013 Eigenvalues --- 0.16246 0.17748 0.21945 0.22000 0.22450 Eigenvalues --- 0.22907 0.23456 0.24216 0.27966 0.30665 Eigenvalues --- 0.33464 0.33789 0.34035 0.34186 0.35041 Eigenvalues --- 0.35177 0.35189 0.35210 0.35349 0.35640 Eigenvalues --- 0.41523 0.41598 0.44151 0.44246 0.44863 Eigenvalues --- 0.45510 0.46001 0.46370 0.49350 1.26915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-6.15148930D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.99843 0.00157 Iteration 1 RMS(Cart)= 0.04425574 RMS(Int)= 0.00052497 Iteration 2 RMS(Cart)= 0.00091992 RMS(Int)= 0.00002542 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00002542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86055 0.00060 0.00001 0.00138 0.00139 2.86194 R2 2.94372 0.00024 -0.00001 0.00092 0.00092 2.94464 R3 2.07161 -0.00089 0.00000 -0.00221 -0.00220 2.06941 R4 2.06753 0.00040 -0.00000 0.00112 0.00112 2.06865 R5 2.65282 -0.00007 -0.00000 -0.00011 -0.00011 2.65271 R6 2.64759 0.00005 0.00000 0.00020 0.00020 2.64779 R7 2.63472 0.00038 0.00001 0.00070 0.00071 2.63542 R8 2.05599 -0.00022 -0.00000 -0.00049 -0.00049 2.05549 R9 2.64296 -0.00057 -0.00001 -0.00081 -0.00082 2.64213 R10 2.05311 -0.00007 -0.00000 -0.00013 -0.00013 2.05299 R11 2.63704 0.00020 0.00000 0.00034 0.00034 2.63738 R12 2.05299 -0.00003 -0.00000 -0.00005 -0.00005 2.05294 R13 2.64123 -0.00059 -0.00000 -0.00088 -0.00089 2.64034 R14 2.05291 -0.00006 0.00000 -0.00011 -0.00011 2.05280 R15 2.05398 0.00027 -0.00000 0.00067 0.00067 2.05466 R16 2.74232 0.00008 0.00002 0.00036 0.00037 2.74269 R17 2.81587 0.00006 -0.00002 0.00115 0.00113 2.81700 R18 2.07409 0.00015 0.00000 0.00033 0.00033 2.07442 R19 1.92068 -0.00062 0.00000 -0.00109 -0.00109 1.91959 R20 1.91993 0.00018 0.00000 0.00028 0.00028 1.92021 R21 2.16910 -0.00240 0.00000 -0.00127 -0.00127 2.16783 R22 1.92337 -0.00665 -0.00000 -0.01155 -0.01155 1.91182 A1 1.97045 0.00323 0.00005 0.01212 0.01212 1.98257 A2 1.94708 -0.00150 -0.00001 -0.01276 -0.01272 1.93435 A3 1.93469 -0.00030 -0.00001 0.00660 0.00649 1.94118 A4 1.83575 -0.00100 -0.00000 -0.00676 -0.00672 1.82903 A5 1.88945 -0.00098 -0.00001 0.00216 0.00203 1.89148 A6 1.88149 0.00042 -0.00002 -0.00225 -0.00225 1.87923 A7 2.09526 0.00125 0.00004 0.00303 0.00304 2.09830 A8 2.11193 -0.00105 -0.00004 -0.00233 -0.00240 2.10953 A9 2.07599 -0.00019 -0.00001 -0.00066 -0.00068 2.07531 A10 2.10309 0.00023 0.00000 0.00102 0.00102 2.10412 A11 2.09044 -0.00013 0.00002 -0.00120 -0.00119 2.08926 A12 2.08960 -0.00010 -0.00002 0.00021 0.00019 2.08979 A13 2.09688 -0.00023 0.00000 -0.00079 -0.00079 2.09609 A14 2.08947 0.00024 -0.00000 0.00109 0.00109 2.09055 A15 2.09683 -0.00001 0.00000 -0.00031 -0.00031 2.09652 A16 2.09081 -0.00004 -0.00000 -0.00017 -0.00018 2.09063 A17 2.09536 0.00005 0.00000 0.00025 0.00025 2.09562 A18 2.09701 -0.00001 0.00000 -0.00009 -0.00009 2.09692 A19 2.09466 0.00030 0.00000 0.00090 0.00090 2.09556 A20 2.09833 -0.00006 -0.00000 -0.00006 -0.00007 2.09825 A21 2.09019 -0.00024 -0.00000 -0.00085 -0.00085 2.08934 A22 2.10493 -0.00007 0.00000 -0.00029 -0.00029 2.10464 A23 2.08703 0.00046 -0.00000 0.00229 0.00227 2.08930 A24 2.09123 -0.00039 -0.00000 -0.00200 -0.00202 2.08921 A25 1.98371 -0.00038 -0.00004 0.00035 0.00023 1.98393 A26 1.88460 0.00256 0.00001 0.01890 0.01887 1.90347 A27 1.89985 -0.00020 0.00002 -0.00547 -0.00550 1.89436 A28 1.84186 -0.00097 0.00001 0.00255 0.00247 1.84433 A29 2.00295 -0.00031 0.00001 -0.01133 -0.01136 1.99159 A30 1.84091 -0.00050 -0.00000 -0.00262 -0.00260 1.83831 A31 1.94343 -0.00014 -0.00002 0.00103 0.00100 1.94443 A32 1.92593 0.00065 -0.00003 0.00553 0.00549 1.93141 A33 1.89571 -0.00007 -0.00003 0.00212 0.00208 1.89779 A34 3.18735 0.00122 0.00000 0.03015 0.03016 3.21751 A35 3.17000 -0.00083 0.00005 -0.04069 -0.04064 3.12935 A36 3.15666 -0.00094 0.00000 -0.00071 -0.00071 3.15595 A37 3.20537 -0.00185 -0.00012 -0.04122 -0.04134 3.16403 D1 -1.36887 0.00060 0.00057 0.02298 0.02360 -1.34527 D2 1.77593 0.00039 0.00061 0.00960 0.01026 1.78618 D3 0.69410 0.00047 0.00060 0.01371 0.01430 0.70840 D4 -2.44429 0.00027 0.00064 0.00033 0.00096 -2.44333 D5 2.79106 -0.00020 0.00056 0.00678 0.00731 2.79837 D6 -0.34733 -0.00041 0.00061 -0.00660 -0.00603 -0.35336 D7 -3.01399 -0.00108 -0.00002 -0.05836 -0.05842 -3.07241 D8 -0.97698 -0.00084 -0.00003 -0.04265 -0.04266 -1.01965 D9 1.01327 -0.00019 -0.00002 -0.03870 -0.03874 0.97453 D10 1.14224 -0.00046 -0.00004 -0.04520 -0.04525 1.09699 D11 -3.10394 -0.00021 -0.00004 -0.02949 -0.02950 -3.13344 D12 -1.11369 0.00043 -0.00003 -0.02554 -0.02558 -1.13927 D13 -0.86539 -0.00001 -0.00001 -0.04028 -0.04030 -0.90569 D14 1.17161 0.00024 -0.00002 -0.02457 -0.02455 1.14707 D15 -3.12132 0.00088 -0.00001 -0.02062 -0.02062 3.14124 D16 3.14147 -0.00032 0.00004 -0.01603 -0.01601 3.12546 D17 -0.01013 -0.00026 0.00002 -0.01233 -0.01232 -0.02245 D18 -0.00326 -0.00012 -0.00000 -0.00293 -0.00293 -0.00619 D19 3.12833 -0.00006 -0.00002 0.00077 0.00075 3.12908 D20 3.13897 0.00038 -0.00005 0.01860 0.01853 -3.12568 D21 -0.00290 0.00062 -0.00004 0.02800 0.02794 0.02505 D22 0.00055 0.00017 -0.00000 0.00536 0.00536 0.00591 D23 -3.14132 0.00041 -0.00000 0.01475 0.01477 -3.12656 D24 0.00334 0.00001 0.00001 -0.00049 -0.00049 0.00285 D25 3.14119 -0.00004 0.00001 -0.00195 -0.00195 3.13924 D26 -3.12826 -0.00004 0.00002 -0.00418 -0.00417 -3.13242 D27 0.00959 -0.00010 0.00002 -0.00564 -0.00562 0.00397 D28 -0.00065 0.00005 -0.00000 0.00153 0.00153 0.00088 D29 3.13766 -0.00005 0.00000 -0.00184 -0.00184 3.13582 D30 -3.13849 0.00010 -0.00000 0.00300 0.00299 -3.13550 D31 -0.00018 0.00001 0.00000 -0.00038 -0.00038 -0.00055 D32 -0.00205 0.00000 -0.00001 0.00089 0.00088 -0.00116 D33 3.13650 -0.00012 0.00001 -0.00450 -0.00449 3.13201 D34 -3.14036 0.00009 -0.00001 0.00427 0.00426 -3.13610 D35 -0.00181 -0.00003 0.00000 -0.00112 -0.00112 -0.00292 D36 0.00210 -0.00011 0.00001 -0.00438 -0.00438 -0.00228 D37 -3.13922 -0.00035 0.00001 -0.01380 -0.01379 3.13018 D38 -3.13646 0.00001 -0.00000 0.00097 0.00097 -3.13550 D39 0.00541 -0.00023 -0.00000 -0.00844 -0.00844 -0.00303 D40 -2.43000 0.00111 -0.00031 0.03374 0.03341 -2.39660 D41 -0.32341 0.00137 -0.00038 0.04083 0.04044 -0.28297 D42 1.79138 -0.00118 -0.00030 0.00881 0.00850 1.79988 D43 -2.38522 -0.00092 -0.00037 0.01590 0.01553 -2.36968 D44 -0.22743 0.00022 -0.00031 0.01637 0.01607 -0.21136 D45 1.87916 0.00048 -0.00038 0.02346 0.02310 1.90227 Item Value Threshold Converged? Maximum Force 0.006653 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.241624 0.001800 NO RMS Displacement 0.044161 0.001200 NO Predicted change in Energy=-3.159164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014432 0.021902 -0.370766 2 6 0 1.383954 0.588401 -0.239522 3 6 0 1.967193 1.285581 -1.309238 4 6 0 3.246929 1.826691 -1.189238 5 6 0 3.963358 1.675224 0.001825 6 6 0 3.394046 0.979937 1.069660 7 6 0 2.111711 0.438550 0.948390 8 1 0 1.678112 -0.111166 1.780242 9 1 0 3.947843 0.850351 1.995161 10 1 0 4.962334 2.092284 0.092951 11 1 0 3.687053 2.361988 -2.025896 12 1 0 1.418484 1.399524 -2.241478 13 6 0 -1.136989 1.093965 -0.234214 14 7 0 -2.478351 0.540751 -0.268582 15 1 0 -3.098171 1.106454 -0.841001 16 1 0 -2.466433 -0.405853 -0.637799 17 6 0 -1.011588 1.764003 1.091487 18 7 0 -0.997664 2.254045 2.128628 19 1 0 -0.971516 2.667923 3.051418 20 1 0 -0.958206 1.882972 -0.976190 21 1 0 -0.165500 -0.416396 -1.362877 22 1 0 -0.195079 -0.763197 0.370390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514473 0.000000 3 C 2.530701 1.403752 0.000000 4 C 3.816232 2.430225 1.394605 0.000000 5 C 4.323784 2.809405 2.419790 1.398157 0.000000 6 C 3.822353 2.430582 2.790786 2.416869 1.395640 7 C 2.536583 1.401150 2.415623 2.790181 2.419492 8 H 2.740301 2.157631 3.402846 3.877407 3.402397 9 H 4.688663 3.411151 3.877042 3.403663 2.157324 10 H 5.410149 3.895768 3.404082 2.158047 1.086369 11 H 4.681501 3.411892 2.151783 1.086393 2.158620 12 H 2.729588 2.160310 1.087720 2.152415 3.403645 13 C 1.558236 2.571143 3.290644 4.546173 5.138785 14 N 2.520029 3.862708 4.626078 5.939703 6.546431 15 H 3.302548 4.551879 5.090113 6.395334 7.134357 16 H 2.503316 3.996579 4.792579 6.158801 6.788388 17 C 2.483430 2.981987 3.855581 4.831211 5.093656 18 N 3.492303 3.748948 4.641899 5.404390 5.428634 19 H 4.430438 4.550048 5.437113 6.040373 5.885444 20 H 2.172747 2.775664 3.004289 4.210904 5.022097 21 H 1.095084 2.161562 2.729099 4.087329 4.825427 22 H 1.094681 2.166139 3.419659 4.581198 4.834701 6 7 8 9 10 6 C 0.000000 7 C 1.397208 0.000000 8 H 2.154034 1.087278 0.000000 9 H 1.086295 2.153297 2.474345 0.000000 10 H 2.156572 3.404800 4.299798 2.487970 0.000000 11 H 3.402703 3.876557 4.963772 4.303715 2.487689 12 H 3.878471 3.402836 4.303931 4.964712 4.299808 13 C 4.716287 3.518831 3.665401 5.557425 6.189137 14 N 6.038942 4.749751 4.679622 6.820290 7.609321 15 H 6.768716 5.548954 5.582687 7.599718 8.174098 16 H 6.259476 4.918172 4.807392 7.046521 7.871548 17 C 4.474913 3.395925 3.350393 5.123216 6.065690 18 N 4.693813 3.789090 3.588227 5.142588 6.300138 19 H 5.082794 4.347312 4.044719 5.349705 6.655409 20 H 4.893166 3.900610 4.304031 5.827912 6.019940 21 H 4.531815 3.355380 3.656674 5.458998 5.891315 22 H 4.050842 2.664500 2.433449 4.733627 5.901666 11 12 13 14 15 11 H 0.000000 12 H 2.473706 0.000000 13 C 5.299943 3.263881 0.000000 14 N 6.664628 4.451420 1.451371 0.000000 15 H 7.001401 4.737869 2.052945 1.015805 0.000000 16 H 6.888625 4.574249 2.044445 1.016131 1.651501 17 C 5.670353 4.140864 1.490691 2.344680 2.919025 18 N 6.262452 5.066143 2.635947 3.297639 3.814156 19 H 6.897462 5.944383 3.646930 4.221114 4.702315 20 H 4.786415 2.735568 1.097737 2.147815 2.280506 21 H 4.795954 2.564861 2.121051 2.731829 3.345443 22 H 5.529912 3.755370 2.168361 2.705900 3.659372 16 17 18 19 20 16 H 0.000000 17 C 3.132934 0.000000 18 N 4.109191 1.147168 0.000000 19 H 5.029233 2.158704 1.011691 0.000000 20 H 2.761879 2.071785 3.127163 4.103407 0.000000 21 H 2.412497 3.390266 4.473741 5.445060 2.462723 22 H 2.510615 2.751983 3.583196 4.423047 3.065592 21 22 21 H 0.000000 22 H 1.767869 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.869031 -0.863196 0.836805 2 6 0 0.539887 -0.467753 0.446668 3 6 0 1.264791 -1.247182 -0.468496 4 6 0 2.555480 -0.878976 -0.847270 5 6 0 3.141198 0.272812 -0.313264 6 6 0 2.430424 1.052071 0.600720 7 6 0 1.137262 0.682368 0.979194 8 1 0 0.592933 1.287904 1.699753 9 1 0 2.881988 1.943460 1.026808 10 1 0 4.148669 0.556293 -0.604536 11 1 0 3.105936 -1.492676 -1.554815 12 1 0 0.818046 -2.149043 -0.881049 13 6 0 -1.936044 -0.517149 -0.244784 14 7 0 -3.297088 -0.811759 0.164170 15 1 0 -3.823937 -1.247352 -0.587195 16 1 0 -3.303330 -1.431742 0.969219 17 6 0 -1.903503 0.949583 -0.508974 18 7 0 -1.963642 2.080791 -0.689939 19 1 0 -2.004754 3.082088 -0.828621 20 1 0 -1.639956 -0.989003 -1.190676 21 1 0 -0.946600 -1.947461 0.969329 22 1 0 -1.166666 -0.391165 1.778573 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1164297 0.6774985 0.5911343 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.5562267883 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999969 0.000320 -0.003306 -0.007101 Ang= 0.90 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9313932. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1661 1335. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1737. Iteration 1 A^-1*A deviation from orthogonality is 7.86D-15 for 1336 1331. Error on total polarization charges = 0.00646 SCF Done: E(RB3LYP) = -458.864670110 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293191 0.001016392 0.000089660 2 6 -0.000047368 0.000104298 -0.000635093 3 6 -0.000309867 0.000077471 0.000485081 4 6 0.000176820 0.000016414 0.000099564 5 6 0.000012535 0.000080398 -0.000220956 6 6 -0.000085401 -0.000372813 -0.000087497 7 6 -0.000230580 0.000149615 0.000214302 8 1 0.000060963 -0.000086126 0.000001563 9 1 -0.000029659 0.000084376 0.000040976 10 1 -0.000040041 0.000075490 0.000048627 11 1 -0.000005799 -0.000083963 -0.000008740 12 1 0.000108537 -0.000047612 -0.000073780 13 6 0.001308602 -0.001363228 -0.000472518 14 7 -0.000003969 0.000742907 -0.000322504 15 1 0.000384000 -0.000194361 0.000123929 16 1 0.000034364 -0.000113020 0.000657031 17 6 -0.001216546 -0.000206926 0.000796232 18 7 0.000640108 -0.000183444 0.000395136 19 1 -0.000054036 -0.000145455 -0.001380706 20 1 -0.000209864 0.000399889 0.000290984 21 1 -0.000282477 0.000019803 -0.000045121 22 1 0.000082867 0.000029897 0.000003832 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380706 RMS 0.000434705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411656 RMS 0.000336130 Search for a local minimum. Step number 9 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.94D-04 DEPred=-3.16D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.6971D+00 4.7784D-01 Trust test= 9.31D-01 RLast= 1.59D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00138 0.00272 0.00629 0.01412 0.01922 Eigenvalues --- 0.02053 0.02081 0.02092 0.02104 0.02116 Eigenvalues --- 0.02128 0.02133 0.02141 0.02651 0.03801 Eigenvalues --- 0.04146 0.04488 0.05435 0.05665 0.06567 Eigenvalues --- 0.08354 0.09273 0.10849 0.12959 0.15802 Eigenvalues --- 0.15993 0.16000 0.16000 0.16004 0.16023 Eigenvalues --- 0.16209 0.17538 0.21637 0.22000 0.22081 Eigenvalues --- 0.22957 0.23462 0.24229 0.28666 0.30839 Eigenvalues --- 0.33465 0.33844 0.34063 0.34216 0.35039 Eigenvalues --- 0.35177 0.35189 0.35210 0.35349 0.35806 Eigenvalues --- 0.41535 0.41596 0.44076 0.44188 0.44248 Eigenvalues --- 0.45507 0.45957 0.46364 0.47267 1.26194 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-1.95787594D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95586 0.18788 -0.14374 Iteration 1 RMS(Cart)= 0.03621734 RMS(Int)= 0.00057115 Iteration 2 RMS(Cart)= 0.00080625 RMS(Int)= 0.00002911 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00002911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86194 -0.00038 -0.00067 -0.00024 -0.00091 2.86103 R2 2.94464 -0.00133 0.00066 -0.00354 -0.00288 2.94176 R3 2.06941 0.00007 -0.00025 -0.00045 -0.00070 2.06871 R4 2.06865 -0.00003 0.00002 0.00021 0.00022 2.06887 R5 2.65271 -0.00033 0.00030 -0.00128 -0.00098 2.65173 R6 2.64779 0.00000 -0.00033 0.00041 0.00009 2.64788 R7 2.63542 0.00012 -0.00053 0.00092 0.00039 2.63581 R8 2.05549 -0.00000 0.00023 -0.00038 -0.00015 2.05534 R9 2.64213 -0.00013 0.00058 -0.00098 -0.00040 2.64174 R10 2.05299 -0.00004 0.00003 -0.00020 -0.00018 2.05281 R11 2.63738 0.00008 -0.00029 0.00038 0.00008 2.63746 R12 2.05294 -0.00000 0.00002 -0.00005 -0.00003 2.05291 R13 2.64034 -0.00019 0.00048 -0.00093 -0.00044 2.63990 R14 2.05280 0.00002 0.00000 -0.00000 -0.00000 2.05280 R15 2.05466 0.00003 -0.00001 0.00021 0.00020 2.05486 R16 2.74269 -0.00057 -0.00142 -0.00145 -0.00287 2.73982 R17 2.81700 -0.00047 0.00184 -0.00188 -0.00004 2.81696 R18 2.07442 0.00006 -0.00033 0.00013 -0.00020 2.07422 R19 1.91959 -0.00040 -0.00029 -0.00137 -0.00166 1.91793 R20 1.92021 -0.00013 -0.00043 -0.00013 -0.00056 1.91965 R21 2.16783 -0.00103 -0.00018 -0.00125 -0.00143 2.16640 R22 1.91182 -0.00132 0.00075 -0.00844 -0.00769 1.90413 A1 1.98257 0.00001 -0.00485 0.00708 0.00223 1.98480 A2 1.93435 0.00035 0.00138 0.00016 0.00150 1.93586 A3 1.94118 -0.00023 0.00068 -0.00115 -0.00044 1.94074 A4 1.82903 -0.00021 0.00041 -0.00453 -0.00417 1.82487 A5 1.89148 0.00007 0.00116 -0.00070 0.00049 1.89197 A6 1.87923 0.00001 0.00153 -0.00142 0.00011 1.87934 A7 2.09830 0.00074 -0.00386 0.00631 0.00241 2.10071 A8 2.10953 -0.00083 0.00338 -0.00629 -0.00296 2.10658 A9 2.07531 0.00008 0.00053 -0.00004 0.00048 2.07579 A10 2.10412 -0.00005 -0.00019 0.00007 -0.00011 2.10401 A11 2.08926 0.00012 -0.00149 0.00121 -0.00030 2.08896 A12 2.08979 -0.00007 0.00169 -0.00130 0.00038 2.09017 A13 2.09609 0.00002 -0.00020 0.00007 -0.00013 2.09596 A14 2.09055 -0.00002 0.00032 0.00004 0.00037 2.09092 A15 2.09652 0.00000 -0.00012 -0.00012 -0.00024 2.09629 A16 2.09063 -0.00004 0.00036 -0.00038 -0.00002 2.09062 A17 2.09562 0.00005 -0.00023 0.00044 0.00022 2.09583 A18 2.09692 -0.00001 -0.00013 -0.00007 -0.00020 2.09671 A19 2.09556 -0.00000 -0.00017 0.00038 0.00021 2.09578 A20 2.09825 0.00001 0.00006 -0.00001 0.00004 2.09830 A21 2.08934 -0.00000 0.00011 -0.00035 -0.00025 2.08909 A22 2.10464 -0.00001 -0.00033 -0.00011 -0.00043 2.10420 A23 2.08930 0.00004 0.00009 0.00135 0.00143 2.09073 A24 2.08921 -0.00003 0.00023 -0.00130 -0.00108 2.08813 A25 1.98393 0.00035 0.00374 0.00148 0.00521 1.98914 A26 1.90347 0.00021 -0.00142 0.00880 0.00737 1.91084 A27 1.89436 0.00004 -0.00158 0.00225 0.00071 1.89507 A28 1.84433 -0.00046 -0.00100 -0.00301 -0.00410 1.84023 A29 1.99159 -0.00007 -0.00032 -0.00297 -0.00328 1.98831 A30 1.83831 -0.00010 0.00028 -0.00669 -0.00643 1.83188 A31 1.94443 -0.00019 0.00176 0.00012 0.00180 1.94623 A32 1.93141 0.00018 0.00272 0.00372 0.00635 1.93776 A33 1.89779 0.00018 0.00264 0.00320 0.00569 1.90348 A34 3.21751 -0.00141 -0.00175 -0.01028 -0.01204 3.20547 A35 3.12935 -0.00001 -0.00237 0.01870 0.01633 3.14568 A36 3.15595 -0.00071 -0.00041 -0.00332 -0.00373 3.15222 A37 3.16403 -0.00078 0.01271 -0.04441 -0.03170 3.13234 D1 -1.34527 -0.00001 -0.05341 0.01860 -0.03483 -1.38010 D2 1.78618 -0.00004 -0.05664 0.01563 -0.04101 1.74517 D3 0.70840 -0.00003 -0.05523 0.01760 -0.03764 0.67077 D4 -2.44333 -0.00006 -0.05847 0.01463 -0.04382 -2.48715 D5 2.79837 0.00007 -0.05195 0.01516 -0.03679 2.76158 D6 -0.35336 0.00004 -0.05518 0.01219 -0.04297 -0.39633 D7 -3.07241 0.00042 0.00447 0.02743 0.03189 -3.04052 D8 -1.01965 0.00021 0.00447 0.03051 0.03502 -0.98463 D9 0.97453 0.00021 0.00324 0.02841 0.03166 1.00619 D10 1.09699 0.00013 0.00537 0.02622 0.03156 1.12854 D11 -3.13344 -0.00009 0.00537 0.02930 0.03469 -3.09875 D12 -1.13927 -0.00009 0.00414 0.02720 0.03133 -1.10793 D13 -0.90569 0.00019 0.00291 0.03036 0.03325 -0.87245 D14 1.14707 -0.00003 0.00291 0.03344 0.03637 1.18344 D15 3.14124 -0.00003 0.00168 0.03134 0.03302 -3.10892 D16 3.12546 0.00001 -0.00274 -0.00218 -0.00486 3.12060 D17 -0.02245 -0.00008 -0.00172 -0.00684 -0.00852 -0.03098 D18 -0.00619 0.00005 0.00047 0.00076 0.00123 -0.00496 D19 3.12908 -0.00004 0.00149 -0.00390 -0.00243 3.12665 D20 -3.12568 -0.00001 0.00331 0.00211 0.00548 -3.12020 D21 0.02505 0.00004 0.00279 0.01036 0.01320 0.03825 D22 0.00591 -0.00004 0.00018 -0.00078 -0.00060 0.00530 D23 -3.12656 0.00001 -0.00034 0.00747 0.00712 -3.11944 D24 0.00285 -0.00005 -0.00062 -0.00179 -0.00240 0.00045 D25 3.13924 -0.00005 -0.00042 -0.00286 -0.00329 3.13595 D26 -3.13242 0.00004 -0.00161 0.00286 0.00126 -3.13116 D27 0.00397 0.00003 -0.00141 0.00178 0.00038 0.00435 D28 0.00088 0.00005 0.00011 0.00281 0.00292 0.00380 D29 3.13582 0.00006 -0.00018 0.00252 0.00233 3.13815 D30 -3.13550 0.00005 -0.00009 0.00389 0.00380 -3.13169 D31 -0.00055 0.00007 -0.00038 0.00360 0.00322 0.00267 D32 -0.00116 -0.00004 0.00054 -0.00283 -0.00229 -0.00346 D33 3.13201 0.00003 -0.00034 -0.00028 -0.00061 3.13140 D34 -3.13610 -0.00006 0.00083 -0.00254 -0.00171 -3.13781 D35 -0.00292 0.00002 -0.00005 0.00001 -0.00003 -0.00296 D36 -0.00228 0.00004 -0.00069 0.00182 0.00115 -0.00113 D37 3.13018 -0.00001 -0.00017 -0.00641 -0.00655 3.12363 D38 -3.13550 -0.00004 0.00019 -0.00071 -0.00052 -3.13602 D39 -0.00303 -0.00009 0.00071 -0.00895 -0.00822 -0.01126 D40 -2.39660 0.00007 0.02671 0.04330 0.06997 -2.32662 D41 -0.28297 0.00029 0.03283 0.05000 0.08287 -0.20010 D42 1.79988 -0.00009 0.02704 0.03361 0.06063 1.86050 D43 -2.36968 0.00014 0.03316 0.04031 0.07353 -2.29616 D44 -0.21136 0.00036 0.02753 0.04516 0.07263 -0.13873 D45 1.90227 0.00058 0.03365 0.05186 0.08553 1.98779 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.183502 0.001800 NO RMS Displacement 0.036189 0.001200 NO Predicted change in Energy=-1.003922D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017334 0.027261 -0.404453 2 6 0 1.380706 0.589852 -0.259045 3 6 0 1.979420 1.285178 -1.320710 4 6 0 3.257362 1.826702 -1.182454 5 6 0 3.954564 1.679552 0.020255 6 6 0 3.369530 0.985240 1.080256 7 6 0 2.089717 0.442930 0.940568 8 1 0 1.647460 -0.111077 1.765124 9 1 0 3.908670 0.858457 2.014755 10 1 0 4.951169 2.098604 0.126721 11 1 0 3.711380 2.358138 -2.014014 12 1 0 1.445759 1.394444 -2.262108 13 6 0 -1.141285 1.090389 -0.231713 14 7 0 -2.481378 0.537053 -0.237636 15 1 0 -3.100692 1.068295 -0.841211 16 1 0 -2.474023 -0.432493 -0.540694 17 6 0 -0.993934 1.759030 1.092413 18 7 0 -0.950163 2.253350 2.125849 19 1 0 -0.916492 2.695392 3.030707 20 1 0 -0.985503 1.887196 -0.970378 21 1 0 -0.173268 -0.377157 -1.409702 22 1 0 -0.194577 -0.782403 0.310822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513991 0.000000 3 C 2.531583 1.403236 0.000000 4 C 3.816663 2.429881 1.394811 0.000000 5 C 4.322779 2.808950 2.419692 1.397946 0.000000 6 C 3.820070 2.430119 2.790520 2.416712 1.395684 7 C 2.534074 1.401197 2.415559 2.790241 2.419476 8 H 2.738200 2.158638 3.403248 3.877498 3.402006 9 H 4.685826 3.410706 3.876780 3.403505 2.157390 10 H 5.409125 3.895299 3.404116 2.157974 1.086352 11 H 4.682626 3.411568 2.152115 1.086300 2.158209 12 H 2.731431 2.159598 1.087641 2.152767 3.403611 13 C 1.556710 2.571327 3.310991 4.560062 5.135979 14 N 2.521751 3.862504 4.650964 5.957266 6.541648 15 H 3.283535 4.544310 5.107298 6.412214 7.133890 16 H 2.503049 3.997931 4.836526 6.193916 6.789855 17 C 2.488650 2.971924 3.858566 4.822149 5.063938 18 N 3.496866 3.726647 4.625860 5.369374 5.368344 19 H 4.441591 4.531323 5.413856 5.993864 5.815663 20 H 2.171861 2.790707 3.045641 4.248593 5.042691 21 H 1.094712 2.161933 2.721277 4.083854 4.828439 22 H 1.094800 2.165490 3.415121 4.577465 4.833324 6 7 8 9 10 6 C 0.000000 7 C 1.396973 0.000000 8 H 2.153249 1.087385 0.000000 9 H 1.086294 2.152935 2.472930 0.000000 10 H 2.156476 3.404630 4.299017 2.487859 0.000000 11 H 3.402383 3.876515 4.963735 4.303364 2.487404 12 H 3.878110 3.402527 4.304169 4.964350 4.300028 13 C 4.698912 3.497545 3.634278 5.531949 6.185707 14 N 6.014220 4.721434 4.634482 6.783014 7.603549 15 H 6.750015 5.523239 5.543361 7.571772 8.175016 16 H 6.227725 4.877318 4.733575 6.995402 7.873079 17 C 4.431559 3.356200 3.305571 5.069248 6.032588 18 N 4.621809 3.731405 3.531046 5.056316 6.232671 19 H 5.009877 4.298786 4.006473 5.262004 6.574096 20 H 4.897442 3.898025 4.290520 5.824282 6.040894 21 H 4.539542 3.364137 3.669519 5.469540 5.894900 22 H 4.052092 2.667587 2.441060 4.736291 5.900237 11 12 13 14 15 11 H 0.000000 12 H 2.474529 0.000000 13 C 5.322795 3.302688 0.000000 14 N 6.694933 4.500668 1.449850 0.000000 15 H 7.031606 4.774467 2.052133 1.014924 0.000000 16 H 6.943883 4.654639 2.047152 1.015833 1.653901 17 C 5.669991 4.163873 1.490671 2.339818 2.941844 18 N 6.235338 5.072704 2.635736 3.297932 3.851308 19 H 6.854207 5.940251 3.642794 4.217744 4.733912 20 H 4.834426 2.796857 1.097631 2.144164 2.271851 21 H 4.789314 2.546844 2.116225 2.745339 3.313959 22 H 5.524885 3.748244 2.167475 2.696521 3.632873 16 17 18 19 20 16 H 0.000000 17 C 3.108130 0.000000 18 N 4.079994 1.146411 0.000000 19 H 4.996445 2.154009 1.007622 0.000000 20 H 2.789494 2.066786 3.118002 4.082477 0.000000 21 H 2.460023 3.390776 4.474735 5.450704 2.445409 22 H 2.458331 2.776461 3.616770 4.473700 3.064930 21 22 21 H 0.000000 22 H 1.767733 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874783 -0.898212 0.813140 2 6 0 0.534344 -0.490093 0.439015 3 6 0 1.276349 -1.256544 -0.472604 4 6 0 2.565589 -0.870511 -0.839127 5 6 0 3.130812 0.287930 -0.298026 6 6 0 2.402621 1.054131 0.613351 7 6 0 1.111615 0.666361 0.980057 8 1 0 0.557050 1.259334 1.703415 9 1 0 2.838462 1.950439 1.045450 10 1 0 4.136159 0.586746 -0.581130 11 1 0 3.131126 -1.475792 -1.541871 12 1 0 0.845544 -2.164079 -0.889437 13 6 0 -1.942286 -0.511967 -0.252036 14 7 0 -3.306987 -0.779878 0.157695 15 1 0 -3.829930 -1.249628 -0.574383 16 1 0 -3.329932 -1.348714 0.999012 17 6 0 -1.884618 0.956107 -0.504097 18 7 0 -1.912065 2.088493 -0.680752 19 1 0 -1.940148 3.082301 -0.844646 20 1 0 -1.665665 -0.974686 -1.208157 21 1 0 -0.955945 -1.986284 0.902055 22 1 0 -1.171218 -0.463167 1.773062 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1168912 0.6824844 0.5938061 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 559.1404798553 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 -0.003960 0.002153 0.001258 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9356268. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1760. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 869 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1760. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1257 90. Error on total polarization charges = 0.00646 SCF Done: E(RB3LYP) = -458.864800494 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189509 0.000700500 -0.000475679 2 6 -0.000346304 0.000164956 -0.000186266 3 6 -0.000175178 -0.000004626 0.000168535 4 6 0.000108671 -0.000026433 0.000117662 5 6 0.000071114 0.000083496 -0.000183486 6 6 -0.000083209 -0.000163888 0.000127859 7 6 0.000375509 -0.000270160 0.000097920 8 1 -0.000065580 0.000149750 0.000006360 9 1 0.000032034 0.000036449 0.000008312 10 1 -0.000003784 0.000026039 0.000009130 11 1 -0.000058396 0.000021876 -0.000048601 12 1 0.000008611 0.000087795 -0.000060441 13 6 0.000959200 -0.001211502 0.000549151 14 7 -0.000386547 0.000617374 -0.000821154 15 1 0.000004465 -0.000174793 -0.000177193 16 1 0.000050912 -0.000023781 0.000582268 17 6 0.000234075 -0.000723789 -0.000746346 18 7 -0.000322246 -0.000230559 -0.001152043 19 1 0.000197139 0.000887142 0.002113294 20 1 -0.000410020 0.000079685 0.000026971 21 1 -0.000100689 -0.000325359 -0.000153678 22 1 0.000099732 0.000299830 0.000197424 ------------------------------------------------------------------- Cartesian Forces: Max 0.002113294 RMS 0.000461405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002290470 RMS 0.000295772 Search for a local minimum. Step number 10 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.30D-04 DEPred=-1.00D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 1.6971D+00 7.0442D-01 Trust test= 1.30D+00 RLast= 2.35D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00096 0.00258 0.00463 0.01416 0.01963 Eigenvalues --- 0.02078 0.02089 0.02099 0.02116 0.02128 Eigenvalues --- 0.02133 0.02136 0.02367 0.02665 0.03678 Eigenvalues --- 0.04249 0.04440 0.05443 0.05576 0.06616 Eigenvalues --- 0.08331 0.09278 0.10855 0.12941 0.15816 Eigenvalues --- 0.15995 0.16000 0.16000 0.16017 0.16027 Eigenvalues --- 0.16216 0.17743 0.21508 0.22002 0.22086 Eigenvalues --- 0.23218 0.23468 0.24114 0.28302 0.30779 Eigenvalues --- 0.33465 0.33884 0.34082 0.34225 0.35042 Eigenvalues --- 0.35177 0.35189 0.35210 0.35358 0.35785 Eigenvalues --- 0.41534 0.41610 0.44144 0.44247 0.44882 Eigenvalues --- 0.45539 0.46000 0.46348 0.58944 1.30265 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-1.62352553D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.92764 -0.26301 -0.65494 -0.00968 Iteration 1 RMS(Cart)= 0.02499421 RMS(Int)= 0.00083717 Iteration 2 RMS(Cart)= 0.00087722 RMS(Int)= 0.00004821 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00004820 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86103 -0.00009 0.00004 -0.00085 -0.00081 2.86022 R2 2.94176 -0.00069 -0.00202 -0.00172 -0.00374 2.93802 R3 2.06871 0.00028 -0.00214 0.00176 -0.00038 2.06833 R4 2.06887 -0.00011 0.00096 -0.00088 0.00008 2.06895 R5 2.65173 -0.00011 -0.00096 0.00025 -0.00070 2.65103 R6 2.64788 0.00030 0.00020 0.00028 0.00049 2.64837 R7 2.63581 0.00010 0.00080 -0.00046 0.00034 2.63615 R8 2.05534 0.00005 -0.00045 0.00048 0.00002 2.05537 R9 2.64174 -0.00002 -0.00088 0.00061 -0.00028 2.64145 R10 2.05281 0.00002 -0.00025 0.00014 -0.00011 2.05270 R11 2.63746 0.00013 0.00028 -0.00004 0.00024 2.63770 R12 2.05291 0.00001 -0.00006 0.00005 -0.00002 2.05289 R13 2.63990 -0.00005 -0.00097 0.00055 -0.00042 2.63948 R14 2.05280 0.00003 -0.00007 0.00010 0.00003 2.05282 R15 2.05486 -0.00004 0.00064 -0.00044 0.00020 2.05506 R16 2.73982 0.00013 -0.00251 0.00027 -0.00224 2.73758 R17 2.81696 0.00016 0.00084 0.00050 0.00134 2.81830 R18 2.07422 -0.00001 0.00001 -0.00022 -0.00021 2.07402 R19 1.91793 0.00003 -0.00229 0.00077 -0.00152 1.91641 R20 1.91965 -0.00016 -0.00036 -0.00048 -0.00084 1.91880 R21 2.16640 0.00114 -0.00219 0.00151 -0.00067 2.16573 R22 1.90413 0.00229 -0.01480 0.01140 -0.00340 1.90073 A1 1.98480 0.00017 0.00983 -0.00686 0.00293 1.98772 A2 1.93586 0.00008 -0.00701 0.00781 0.00084 1.93670 A3 1.94074 -0.00018 0.00397 -0.00481 -0.00091 1.93983 A4 1.82487 -0.00003 -0.00832 0.00500 -0.00329 1.82158 A5 1.89197 -0.00008 0.00189 -0.00231 -0.00052 1.89145 A6 1.87934 0.00005 -0.00130 0.00204 0.00074 1.88009 A7 2.10071 0.00020 0.00400 -0.00256 0.00139 2.10210 A8 2.10658 -0.00013 -0.00412 0.00253 -0.00164 2.10494 A9 2.07579 -0.00007 0.00003 0.00016 0.00017 2.07595 A10 2.10401 -0.00001 0.00057 -0.00058 0.00000 2.10402 A11 2.08896 0.00009 -0.00117 0.00063 -0.00055 2.08841 A12 2.09017 -0.00008 0.00059 -0.00005 0.00053 2.09070 A13 2.09596 0.00009 -0.00066 0.00060 -0.00007 2.09589 A14 2.09092 -0.00010 0.00109 -0.00090 0.00018 2.09110 A15 2.09629 0.00001 -0.00043 0.00031 -0.00012 2.09617 A16 2.09062 -0.00003 -0.00011 0.00012 0.00000 2.09062 A17 2.09583 0.00003 0.00035 -0.00009 0.00026 2.09609 A18 2.09671 -0.00001 -0.00026 -0.00001 -0.00026 2.09645 A19 2.09578 -0.00006 0.00079 -0.00070 0.00009 2.09587 A20 2.09830 0.00001 -0.00000 0.00004 0.00003 2.09833 A21 2.08909 0.00005 -0.00079 0.00068 -0.00011 2.08898 A22 2.10420 0.00008 -0.00062 0.00042 -0.00021 2.10400 A23 2.09073 -0.00007 0.00285 -0.00158 0.00122 2.09195 A24 2.08813 -0.00001 -0.00234 0.00129 -0.00110 2.08703 A25 1.98914 0.00058 0.00524 0.00265 0.00779 1.99694 A26 1.91084 -0.00004 0.01934 -0.00942 0.00985 1.92068 A27 1.89507 -0.00004 -0.00312 0.00124 -0.00184 1.89323 A28 1.84023 -0.00008 -0.00222 0.00040 -0.00209 1.83814 A29 1.98831 -0.00053 -0.01065 0.00130 -0.00937 1.97893 A30 1.83188 0.00008 -0.00768 0.00317 -0.00455 1.82733 A31 1.94623 0.00011 0.00245 0.00105 0.00341 1.94964 A32 1.93776 0.00005 0.00974 -0.00185 0.00779 1.94556 A33 1.90348 0.00004 0.00684 0.00033 0.00700 1.91048 A34 3.20547 0.00013 0.00884 -0.00639 0.00246 3.20792 A35 3.14568 -0.00020 -0.01215 0.00401 -0.00814 3.13755 A36 3.15222 -0.00016 -0.00396 -0.00493 -0.00889 3.14333 A37 3.13234 0.00024 -0.05614 0.03712 -0.01902 3.11332 D1 -1.38010 0.00001 -0.02015 -0.00488 -0.02501 -1.40511 D2 1.74517 0.00006 -0.03501 0.00465 -0.03033 1.71484 D3 0.67077 0.00014 -0.02909 0.00240 -0.02669 0.64408 D4 -2.48715 0.00019 -0.04394 0.01193 -0.03201 -2.51916 D5 2.76158 0.00014 -0.03275 0.00698 -0.02580 2.73579 D6 -0.39633 0.00018 -0.04761 0.01651 -0.03112 -0.42745 D7 -3.04052 -0.00008 -0.00912 0.00681 -0.00240 -3.04292 D8 -0.98463 0.00015 0.00430 0.00251 0.00687 -0.97776 D9 1.00619 0.00021 0.00373 0.00197 0.00567 1.01186 D10 1.12854 -0.00025 -0.00057 -0.00226 -0.00289 1.12565 D11 -3.09875 -0.00002 0.01285 -0.00656 0.00638 -3.09237 D12 -1.10793 0.00003 0.01227 -0.00709 0.00518 -1.10276 D13 -0.87245 -0.00026 0.00413 -0.00600 -0.00193 -0.87437 D14 1.18344 -0.00003 0.01755 -0.01030 0.00735 1.19079 D15 -3.10892 0.00003 0.01698 -0.01083 0.00614 -3.10278 D16 3.12060 0.00006 -0.01538 0.01046 -0.00495 3.11565 D17 -0.03098 0.00007 -0.01625 0.00999 -0.00629 -0.03727 D18 -0.00496 0.00001 -0.00078 0.00108 0.00030 -0.00466 D19 3.12665 0.00002 -0.00165 0.00060 -0.00104 3.12561 D20 -3.12020 -0.00007 0.01768 -0.01167 0.00597 -3.11423 D21 0.03825 -0.00012 0.03109 -0.02007 0.01100 0.04925 D22 0.00530 -0.00002 0.00303 -0.00229 0.00074 0.00604 D23 -3.11944 -0.00007 0.01644 -0.01070 0.00577 -3.11366 D24 0.00045 0.00000 -0.00260 0.00090 -0.00171 -0.00126 D25 3.13595 0.00001 -0.00438 0.00202 -0.00236 3.13359 D26 -3.13116 -0.00001 -0.00172 0.00137 -0.00036 -3.13152 D27 0.00435 0.00000 -0.00350 0.00249 -0.00101 0.00333 D28 0.00380 -0.00001 0.00374 -0.00167 0.00207 0.00587 D29 3.13815 0.00002 0.00092 0.00080 0.00173 3.13988 D30 -3.13169 -0.00002 0.00552 -0.00279 0.00272 -3.12897 D31 0.00267 0.00001 0.00271 -0.00032 0.00238 0.00505 D32 -0.00346 0.00001 -0.00150 0.00046 -0.00104 -0.00449 D33 3.13140 0.00003 -0.00359 0.00332 -0.00026 3.13114 D34 -3.13781 -0.00002 0.00131 -0.00201 -0.00070 -3.13850 D35 -0.00296 0.00001 -0.00078 0.00086 0.00008 -0.00288 D36 -0.00113 0.00001 -0.00190 0.00154 -0.00037 -0.00150 D37 3.12363 0.00006 -0.01529 0.00991 -0.00537 3.11826 D38 -3.13602 -0.00002 0.00017 -0.00131 -0.00114 -3.13716 D39 -0.01126 0.00003 -0.01321 0.00706 -0.00614 -0.01740 D40 -2.32662 0.00023 0.08901 0.00598 0.09494 -2.23169 D41 -0.20010 0.00039 0.10608 0.00584 0.11195 -0.08815 D42 1.86050 0.00001 0.06374 0.01583 0.07958 1.94009 D43 -2.29616 0.00017 0.08081 0.01569 0.09660 -2.19956 D44 -0.13873 0.00023 0.07996 0.01111 0.09098 -0.04775 D45 1.98779 0.00039 0.09703 0.01096 0.10800 2.09579 Item Value Threshold Converged? Maximum Force 0.002290 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.162769 0.001800 NO RMS Displacement 0.025056 0.001200 NO Predicted change in Energy=-7.999918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018166 0.034691 -0.420491 2 6 0 1.381571 0.590969 -0.271619 3 6 0 1.989044 1.280074 -1.331876 4 6 0 3.266893 1.820468 -1.186726 5 6 0 3.953942 1.679884 0.022419 6 6 0 3.360066 0.991128 1.081296 7 6 0 2.081224 0.449014 0.934374 8 1 0 1.635165 -0.104779 1.757161 9 1 0 3.891458 0.869210 2.020882 10 1 0 4.949715 2.099260 0.135133 11 1 0 3.728900 2.345289 -2.018010 12 1 0 1.462614 1.384158 -2.277935 13 6 0 -1.140375 1.092170 -0.221548 14 7 0 -2.483493 0.549471 -0.233427 15 1 0 -3.080869 1.041076 -0.889096 16 1 0 -2.481999 -0.441542 -0.454560 17 6 0 -0.992985 1.749933 1.108804 18 7 0 -0.953683 2.242366 2.142925 19 1 0 -0.917423 2.698472 3.038658 20 1 0 -0.990365 1.899641 -0.949588 21 1 0 -0.181887 -0.347948 -1.432784 22 1 0 -0.192259 -0.789071 0.279358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513562 0.000000 3 C 2.531894 1.402867 0.000000 4 C 3.816769 2.429718 1.394989 0.000000 5 C 4.322091 2.808787 2.419667 1.397795 0.000000 6 C 3.818715 2.430010 2.790446 2.416693 1.395812 7 C 2.532737 1.401457 2.415584 2.790298 2.419458 8 H 2.737722 2.159704 3.403704 3.877574 3.401629 9 H 4.684216 3.410647 3.876723 3.403487 2.157534 10 H 5.408419 3.895130 3.404226 2.157991 1.086344 11 H 4.683101 3.411374 2.152339 1.086241 2.157952 12 H 2.732008 2.158940 1.087653 2.153260 3.403792 13 C 1.554732 2.571755 3.325868 4.570120 5.133906 14 N 2.525436 3.865475 4.663041 5.965832 6.540937 15 H 3.257692 4.527389 5.094820 6.402353 7.122325 16 H 2.509668 4.003338 4.870715 6.221135 6.793327 17 C 2.496211 2.981155 3.882033 4.839525 5.065297 18 N 3.510003 3.743067 4.654019 5.392387 5.375660 19 H 4.457589 4.548063 5.437000 6.011095 5.819400 20 H 2.168675 2.792552 3.067064 4.264593 5.043735 21 H 1.094511 2.162006 2.715433 4.081257 4.830611 22 H 1.094843 2.164493 3.411088 4.574367 4.832468 6 7 8 9 10 6 C 0.000000 7 C 1.396751 0.000000 8 H 2.152461 1.087490 0.000000 9 H 1.086308 2.152676 2.471651 0.000000 10 H 2.156424 3.404459 4.298256 2.487766 0.000000 11 H 3.402276 3.876502 4.963716 4.303241 2.487356 12 H 3.878045 3.402367 4.304499 4.964301 4.300481 13 C 4.686318 3.482600 3.612700 5.513397 6.183093 14 N 6.005892 4.712800 4.621020 6.769353 7.601990 15 H 6.735769 5.506612 5.527806 7.557173 8.164501 16 H 6.208149 4.852342 4.685740 6.961813 7.876152 17 C 4.418778 3.342690 3.281387 5.046320 6.032060 18 N 4.615310 3.726576 3.515685 5.037444 6.237132 19 H 5.004318 4.298832 4.002019 5.244750 6.573646 20 H 4.886321 3.884365 4.270550 5.806693 6.041607 21 H 4.545234 3.370497 3.679206 5.477355 5.897502 22 H 4.053545 2.670323 2.447782 4.739151 5.899420 11 12 13 14 15 11 H 0.000000 12 H 2.475356 0.000000 13 C 5.339235 3.330096 0.000000 14 N 6.708467 4.521999 1.448664 0.000000 15 H 7.024840 4.763383 2.052742 1.014118 0.000000 16 H 6.984702 4.713581 2.050980 1.015386 1.656992 17 C 5.694525 4.199257 1.491379 2.337585 2.975456 18 N 6.265027 5.110677 2.636008 3.294429 3.893734 19 H 6.876260 5.971445 3.641271 4.216316 4.780660 20 H 4.859176 2.836782 1.097522 2.136651 2.260752 21 H 4.784378 2.533546 2.111808 2.746126 3.260228 22 H 5.520653 3.741828 2.165386 2.702664 3.613695 16 17 18 19 20 16 H 0.000000 17 C 3.076334 0.000000 18 N 4.035597 1.146055 0.000000 19 H 4.950773 2.151691 1.005825 0.000000 20 H 2.819780 2.063831 3.111663 4.068115 0.000000 21 H 2.501239 3.393914 4.482309 5.460355 2.436959 22 H 2.429469 2.788491 3.638992 4.505836 3.062100 21 22 21 H 0.000000 22 H 1.768086 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870232 -0.914236 0.802147 2 6 0 0.538473 -0.498939 0.436156 3 6 0 1.293106 -1.263431 -0.466127 4 6 0 2.580205 -0.866114 -0.828771 5 6 0 3.129340 0.302946 -0.294374 6 6 0 2.388369 1.067320 0.608392 7 6 0 1.100360 0.667738 0.972095 8 1 0 0.538743 1.257582 1.692722 9 1 0 2.811828 1.971911 1.035548 10 1 0 4.132254 0.611682 -0.575425 11 1 0 3.156740 -1.471109 -1.522680 12 1 0 0.874137 -2.178926 -0.877615 13 6 0 -1.939454 -0.511014 -0.252068 14 7 0 -3.305189 -0.787089 0.144388 15 1 0 -3.800495 -1.319741 -0.562287 16 1 0 -3.342209 -1.283030 1.029646 17 6 0 -1.889215 0.959678 -0.494461 18 7 0 -1.926054 2.091374 -0.671513 19 1 0 -1.953934 3.080310 -0.852937 20 1 0 -1.665813 -0.961425 -1.214776 21 1 0 -0.952375 -2.003588 0.869372 22 1 0 -1.165893 -0.497362 1.770384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1135805 0.6830124 0.5921575 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 559.0347031150 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.000563 0.000609 -0.001845 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1746 539. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-14 for 912 884. Error on total polarization charges = 0.00649 SCF Done: E(RB3LYP) = -458.864907210 A.U. after 10 cycles NFock= 10 Conv=0.46D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021872 0.000127060 -0.000570382 2 6 -0.000531785 0.000398555 0.000406228 3 6 -0.000125751 -0.000010082 0.000004744 4 6 0.000060416 -0.000102443 0.000095448 5 6 0.000089528 0.000068825 -0.000088993 6 6 0.000001132 -0.000027459 0.000170681 7 6 0.000636917 -0.000511255 -0.000046671 8 1 -0.000259375 0.000344224 0.000001062 9 1 0.000077880 -0.000004788 -0.000024781 10 1 0.000016776 0.000006002 -0.000026306 11 1 -0.000088319 0.000101757 -0.000071135 12 1 0.000016023 0.000170658 -0.000015699 13 6 0.000395032 -0.001023118 0.000404739 14 7 -0.000460353 0.000917596 -0.000653102 15 1 -0.000126594 -0.000203336 -0.000457344 16 1 0.000128267 -0.000039717 0.000486378 17 6 0.000683538 -0.000980773 -0.001847030 18 7 -0.000173987 -0.000138819 -0.001587395 19 1 0.000102614 0.001284727 0.003722074 20 1 -0.000701060 0.000030825 0.000144500 21 1 0.000032200 -0.000589294 -0.000178791 22 1 0.000205027 0.000180857 0.000131776 ------------------------------------------------------------------- Cartesian Forces: Max 0.003722074 RMS 0.000665523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003899315 RMS 0.000512315 Search for a local minimum. Step number 11 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.07D-04 DEPred=-8.00D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 1.6971D+00 7.5690D-01 Trust test= 1.33D+00 RLast= 2.52D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00029 0.00231 0.00383 0.01418 0.01976 Eigenvalues --- 0.02079 0.02097 0.02104 0.02117 0.02128 Eigenvalues --- 0.02133 0.02148 0.02382 0.02791 0.03641 Eigenvalues --- 0.04159 0.04443 0.05451 0.05621 0.06944 Eigenvalues --- 0.08988 0.09788 0.11191 0.12997 0.15821 Eigenvalues --- 0.15999 0.16000 0.16002 0.16019 0.16051 Eigenvalues --- 0.16281 0.18719 0.21943 0.22004 0.22303 Eigenvalues --- 0.23427 0.24115 0.25319 0.28628 0.30874 Eigenvalues --- 0.33496 0.33864 0.34068 0.34244 0.35041 Eigenvalues --- 0.35178 0.35192 0.35210 0.35357 0.35795 Eigenvalues --- 0.41533 0.41616 0.44161 0.44251 0.45119 Eigenvalues --- 0.45551 0.45994 0.46343 0.73231 1.44609 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-3.32694678D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.52186 -0.22641 -0.25994 0.00821 Iteration 1 RMS(Cart)= 0.06010573 RMS(Int)= 0.02771520 Iteration 2 RMS(Cart)= 0.02972761 RMS(Int)= 0.00159168 Iteration 3 RMS(Cart)= 0.00158742 RMS(Int)= 0.00021075 Iteration 4 RMS(Cart)= 0.00000468 RMS(Int)= 0.00021072 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86022 0.00009 -0.00167 -0.00040 -0.00207 2.85815 R2 2.93802 0.00007 -0.00866 -0.00081 -0.00947 2.92854 R3 2.06833 0.00037 -0.00163 0.00058 -0.00105 2.06728 R4 2.06895 -0.00009 0.00055 -0.00021 0.00034 2.06929 R5 2.65103 0.00003 -0.00191 -0.00004 -0.00193 2.64910 R6 2.64837 0.00029 0.00110 0.00026 0.00137 2.64974 R7 2.63615 0.00005 0.00106 -0.00013 0.00092 2.63707 R8 2.05537 0.00002 -0.00016 0.00013 -0.00004 2.05533 R9 2.64145 0.00003 -0.00100 0.00015 -0.00087 2.64059 R10 2.05270 0.00006 -0.00034 0.00008 -0.00026 2.05244 R11 2.63770 0.00011 0.00063 0.00010 0.00072 2.63842 R12 2.05289 0.00001 -0.00006 0.00002 -0.00004 2.05286 R13 2.63948 0.00011 -0.00130 0.00025 -0.00105 2.63843 R14 2.05282 0.00002 0.00002 0.00003 0.00006 2.05288 R15 2.05506 -0.00006 0.00066 -0.00006 0.00060 2.05565 R16 2.73758 0.00017 -0.00568 -0.00173 -0.00741 2.73016 R17 2.81830 0.00039 0.00283 0.00169 0.00452 2.82282 R18 2.07402 -0.00016 -0.00041 -0.00065 -0.00106 2.07296 R19 1.91641 0.00028 -0.00410 -0.00029 -0.00438 1.91202 R20 1.91880 -0.00008 -0.00186 -0.00057 -0.00243 1.91637 R21 2.16573 0.00241 -0.00234 0.00075 -0.00159 2.16414 R22 1.90073 0.00390 -0.01339 0.00417 -0.00922 1.89151 A1 1.98772 -0.00041 0.01021 -0.00338 0.00682 1.99454 A2 1.93670 0.00014 -0.00085 0.00365 0.00286 1.93955 A3 1.93983 -0.00009 -0.00046 -0.00275 -0.00324 1.93658 A4 1.82158 0.00030 -0.01026 0.00205 -0.00821 1.81337 A5 1.89145 0.00021 -0.00036 0.00072 0.00031 1.89176 A6 1.88009 -0.00012 0.00089 0.00013 0.00101 1.88109 A7 2.10210 -0.00007 0.00491 -0.00110 0.00372 2.10582 A8 2.10494 0.00022 -0.00549 0.00116 -0.00440 2.10053 A9 2.07595 -0.00015 0.00036 -0.00002 0.00033 2.07628 A10 2.10402 0.00003 0.00022 -0.00009 0.00015 2.10417 A11 2.08841 0.00010 -0.00144 -0.00002 -0.00148 2.08694 A12 2.09070 -0.00013 0.00119 0.00011 0.00129 2.09199 A13 2.09589 0.00012 -0.00039 0.00019 -0.00020 2.09569 A14 2.09110 -0.00014 0.00080 -0.00037 0.00043 2.09154 A15 2.09617 0.00003 -0.00042 0.00018 -0.00024 2.09593 A16 2.09062 -0.00003 -0.00007 0.00003 -0.00005 2.09057 A17 2.09609 0.00001 0.00070 -0.00003 0.00068 2.09677 A18 2.09645 0.00003 -0.00064 0.00000 -0.00064 2.09581 A19 2.09587 -0.00008 0.00052 -0.00026 0.00028 2.09614 A20 2.09833 -0.00001 0.00005 -0.00010 -0.00005 2.09827 A21 2.08898 0.00010 -0.00057 0.00036 -0.00021 2.08876 A22 2.10400 0.00012 -0.00067 0.00014 -0.00054 2.10346 A23 2.09195 -0.00022 0.00368 -0.00063 0.00298 2.09493 A24 2.08703 0.00010 -0.00323 0.00056 -0.00274 2.08429 A25 1.99694 0.00092 0.01792 0.00865 0.02622 2.02316 A26 1.92068 -0.00065 0.02800 -0.00054 0.02709 1.94778 A27 1.89323 0.00016 -0.00461 0.00100 -0.00324 1.88999 A28 1.83814 0.00024 -0.00547 -0.00031 -0.00699 1.83115 A29 1.97893 -0.00091 -0.02313 -0.00819 -0.03133 1.94761 A30 1.82733 0.00016 -0.01283 -0.00143 -0.01453 1.81280 A31 1.94964 0.00018 0.00783 0.00234 0.00962 1.95925 A32 1.94556 -0.00016 0.01983 0.00295 0.02223 1.96779 A33 1.91048 0.00001 0.01709 0.00398 0.02015 1.93063 A34 3.20792 0.00057 0.00677 0.00023 0.00700 3.21492 A35 3.13755 0.00017 -0.01846 0.00503 -0.01343 3.12411 A36 3.14333 0.00051 -0.01971 -0.00122 -0.02093 3.12240 A37 3.11332 0.00094 -0.06422 0.01438 -0.04984 3.06347 D1 -1.40511 -0.00000 -0.05774 -0.01494 -0.07268 -1.47779 D2 1.71484 0.00010 -0.07448 -0.01269 -0.08716 1.62768 D3 0.64408 0.00022 -0.06466 -0.01201 -0.07666 0.56741 D4 -2.51916 0.00032 -0.08139 -0.00976 -0.09114 -2.61030 D5 2.73579 0.00009 -0.06439 -0.01124 -0.07565 2.66014 D6 -0.42745 0.00019 -0.08113 -0.00899 -0.09013 -0.51758 D7 -3.04292 -0.00017 -0.00437 0.00080 -0.00387 -3.04679 D8 -0.97776 0.00028 0.01960 0.00572 0.02563 -0.95213 D9 1.01186 0.00021 0.01664 0.00429 0.02085 1.03271 D10 1.12565 -0.00032 -0.00228 -0.00316 -0.00570 1.11995 D11 -3.09237 0.00013 0.02169 0.00176 0.02380 -3.06857 D12 -1.10276 0.00006 0.01872 0.00033 0.01902 -1.08374 D13 -0.87437 -0.00042 0.00183 -0.00460 -0.00304 -0.87741 D14 1.19079 0.00003 0.02580 0.00032 0.02646 1.21725 D15 -3.10278 -0.00003 0.02284 -0.00111 0.02168 -3.08110 D16 3.11565 0.00013 -0.01606 0.00319 -0.01292 3.10272 D17 -0.03727 0.00016 -0.01963 0.00328 -0.01640 -0.05367 D18 -0.00466 0.00002 0.00043 0.00096 0.00141 -0.00325 D19 3.12561 0.00006 -0.00314 0.00105 -0.00206 3.12355 D20 -3.11423 -0.00014 0.01899 -0.00331 0.01560 -3.09864 D21 0.04925 -0.00027 0.03513 -0.00701 0.02809 0.07734 D22 0.00604 -0.00004 0.00251 -0.00111 0.00141 0.00744 D23 -3.11366 -0.00017 0.01865 -0.00481 0.01390 -3.09976 D24 -0.00126 0.00002 -0.00465 -0.00004 -0.00470 -0.00597 D25 3.13359 0.00005 -0.00675 0.00057 -0.00620 3.12740 D26 -3.13152 -0.00002 -0.00106 -0.00012 -0.00120 -3.13272 D27 0.00333 0.00001 -0.00316 0.00048 -0.00269 0.00065 D28 0.00587 -0.00005 0.00591 -0.00076 0.00515 0.01102 D29 3.13988 -0.00001 0.00412 0.00047 0.00460 -3.13871 D30 -3.12897 -0.00007 0.00802 -0.00136 0.00664 -3.12232 D31 0.00505 -0.00003 0.00623 -0.00013 0.00609 0.01114 D32 -0.00449 0.00003 -0.00298 0.00062 -0.00235 -0.00684 D33 3.13114 0.00004 -0.00191 0.00154 -0.00037 3.13077 D34 -3.13850 -0.00001 -0.00119 -0.00061 -0.00180 -3.14030 D35 -0.00288 0.00000 -0.00013 0.00031 0.00018 -0.00270 D36 -0.00150 0.00001 -0.00124 0.00032 -0.00094 -0.00244 D37 3.11826 0.00014 -0.01730 0.00400 -0.01329 3.10498 D38 -3.13716 0.00000 -0.00230 -0.00059 -0.00291 -3.14007 D39 -0.01740 0.00013 -0.01836 0.00309 -0.01525 -0.03265 D40 -2.23169 0.00015 0.23013 0.07382 0.30374 -1.92795 D41 -0.08815 0.00017 0.27173 0.08282 0.35480 0.26665 D42 1.94009 0.00025 0.18873 0.06959 0.25837 2.19846 D43 -2.19956 0.00028 0.23033 0.07859 0.30943 -1.89013 D44 -0.04775 0.00037 0.21912 0.07551 0.29410 0.24635 D45 2.09579 0.00039 0.26072 0.08451 0.34516 2.44095 Item Value Threshold Converged? Maximum Force 0.003899 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.531159 0.001800 NO RMS Displacement 0.078356 0.001200 NO Predicted change in Energy=-2.347693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019419 0.055553 -0.471348 2 6 0 1.384311 0.594793 -0.309111 3 6 0 2.018007 1.267105 -1.363431 4 6 0 3.295130 1.804239 -1.196687 5 6 0 3.951707 1.681336 0.030649 6 6 0 3.331163 1.008127 1.084722 7 6 0 2.055411 0.466709 0.915363 8 1 0 1.596334 -0.085198 1.732656 9 1 0 3.839197 0.899622 2.038798 10 1 0 4.944817 2.101431 0.162383 11 1 0 3.780531 2.311276 -2.025496 12 1 0 1.513492 1.357518 -2.322720 13 6 0 -1.136582 1.094360 -0.198480 14 7 0 -2.489479 0.588087 -0.223619 15 1 0 -3.010562 0.926600 -1.022127 16 1 0 -2.530410 -0.423944 -0.173483 17 6 0 -0.986120 1.722730 1.148319 18 7 0 -0.956443 2.207341 2.185521 19 1 0 -0.920591 2.696581 3.058017 20 1 0 -1.005864 1.931483 -0.895233 21 1 0 -0.202817 -0.263048 -1.501686 22 1 0 -0.184721 -0.808767 0.180341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512468 0.000000 3 C 2.532741 1.401843 0.000000 4 C 3.817100 2.429358 1.395478 0.000000 5 C 4.320302 2.808475 2.419554 1.397338 0.000000 6 C 3.815122 2.429784 2.790144 2.416592 1.396192 7 C 2.529217 1.402183 2.415561 2.790456 2.419499 8 H 2.736440 2.162442 3.404745 3.877748 3.400772 9 H 4.679979 3.410581 3.876459 3.403337 2.157868 10 H 5.406558 3.894800 3.404471 2.157976 1.086325 11 H 4.684366 3.410889 2.152932 1.086106 2.157281 12 H 2.733589 2.157095 1.087633 2.154471 3.404129 13 C 1.549719 2.572295 3.367251 4.597870 5.127155 14 N 2.538928 3.874739 4.698688 5.990625 6.538250 15 H 3.163703 4.464683 5.051627 6.368867 7.081748 16 H 2.573658 4.047377 4.996371 6.320496 6.818483 17 C 2.517402 3.002547 3.942241 4.882089 5.062908 18 N 3.545019 3.781881 4.725088 5.447724 5.386102 19 H 4.499285 4.589950 5.497997 6.055666 5.825373 20 H 2.161450 2.800574 3.131198 4.313422 5.049489 21 H 1.093956 2.162661 2.700471 4.074596 4.836191 22 H 1.095021 2.161343 3.397718 4.564358 4.830430 6 7 8 9 10 6 C 0.000000 7 C 1.396195 0.000000 8 H 2.150538 1.087805 0.000000 9 H 1.086339 2.152071 2.468608 0.000000 10 H 2.156362 3.404110 4.296445 2.487503 0.000000 11 H 3.401997 3.876483 4.963619 4.302870 2.487250 12 H 3.877714 3.401823 4.305156 4.964011 4.301527 13 C 4.649171 3.438519 3.548164 5.459094 6.174773 14 N 5.980641 4.687007 4.579759 6.728129 7.596576 15 H 6.683034 5.443294 5.462239 7.502612 8.128428 16 H 6.163762 4.796729 4.558304 6.871529 7.897427 17 C 4.376487 3.298904 3.206107 4.975353 6.024242 18 N 4.586223 3.703292 3.460851 4.972908 6.239325 19 H 4.982187 4.291840 3.978666 5.188781 6.568250 20 H 4.856193 3.846456 4.212391 5.757420 6.046324 21 H 4.560089 3.387369 3.705340 5.497700 5.904068 22 H 4.059612 2.680539 2.470909 4.750197 5.897604 11 12 13 14 15 11 H 0.000000 12 H 2.477390 0.000000 13 C 5.384874 3.406543 0.000000 14 N 6.747531 4.584978 1.444741 0.000000 15 H 7.003073 4.726976 2.053860 1.011798 0.000000 16 H 7.123157 4.913855 2.061221 1.014099 1.665747 17 C 5.756775 4.292966 1.493773 2.330176 3.072951 18 N 6.338958 5.210280 2.637165 3.282703 4.018546 19 H 6.934776 6.055592 3.635731 4.204318 4.914102 20 H 4.932678 2.952001 1.096963 2.111136 2.246043 21 H 4.771644 2.499209 2.100671 2.754398 3.086855 22 H 5.506688 3.720488 2.161350 2.725122 3.527436 16 17 18 19 20 16 H 0.000000 17 C 2.956384 0.000000 18 N 3.868583 1.145214 0.000000 19 H 4.771980 2.144674 1.000945 0.000000 20 H 2.897103 2.054281 3.093474 4.027509 0.000000 21 H 2.684717 3.402853 4.501808 5.483202 2.414258 22 H 2.403235 2.826252 3.703135 4.594561 3.056159 21 22 21 H 0.000000 22 H 1.768432 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.857027 -0.961031 0.772023 2 6 0 0.549542 -0.523692 0.428721 3 6 0 1.340576 -1.282176 -0.445426 4 6 0 2.620973 -0.852892 -0.797078 5 6 0 3.123415 0.345546 -0.283414 6 6 0 2.345395 1.104763 0.592728 7 6 0 1.066391 0.671902 0.947893 8 1 0 0.483165 1.254193 1.657897 9 1 0 2.732826 2.032502 1.004225 10 1 0 4.118983 0.682022 -0.558607 11 1 0 3.228835 -1.456378 -1.464861 12 1 0 0.956109 -2.219665 -0.840705 13 6 0 -1.931488 -0.511529 -0.250283 14 7 0 -3.301351 -0.803930 0.103626 15 1 0 -3.705304 -1.519503 -0.486723 16 1 0 -3.410498 -1.045052 1.082576 17 6 0 -1.897920 0.965672 -0.469616 18 7 0 -1.957486 2.095483 -0.647085 19 1 0 -1.991734 3.069885 -0.873490 20 1 0 -1.669949 -0.928846 -1.230472 21 1 0 -0.940352 -2.051791 0.778339 22 1 0 -1.149368 -0.597626 1.762752 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1074310 0.6852009 0.5881432 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.8734663757 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.75D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999985 -0.000883 0.001959 -0.004995 Ang= -0.62 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9345675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1740. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1753 300. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1740. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1758 1721. Error on total polarization charges = 0.00648 SCF Done: E(RB3LYP) = -458.865058064 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000961393 -0.001611997 -0.000675012 2 6 -0.001103063 0.001080132 0.001625380 3 6 0.000131150 -0.000028031 -0.000411580 4 6 -0.000065932 -0.000278990 0.000019904 5 6 0.000137405 0.000046250 0.000170525 6 6 0.000198641 0.000306786 0.000272442 7 6 0.001369727 -0.001142154 -0.000369875 8 1 -0.000760416 0.000807736 -0.000065450 9 1 0.000196358 -0.000117095 -0.000091331 10 1 0.000077224 -0.000053288 -0.000110998 11 1 -0.000155187 0.000310112 -0.000130586 12 1 0.000025037 0.000372364 0.000094422 13 6 -0.000952492 -0.000526091 0.001334114 14 7 -0.000956467 0.002841684 0.000790710 15 1 -0.000487138 -0.000495103 -0.001692886 16 1 0.000761058 -0.000660160 -0.000317798 17 6 0.001522530 -0.001978340 -0.005259803 18 7 -0.000030782 -0.000498331 -0.003378500 19 1 0.000127131 0.002785987 0.008218947 20 1 -0.001450163 0.000190952 0.000181663 21 1 0.000414958 -0.001350169 -0.000251596 22 1 0.000039029 -0.000002255 0.000047306 ------------------------------------------------------------------- Cartesian Forces: Max 0.008218947 RMS 0.001540461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008531214 RMS 0.001221726 Search for a local minimum. Step number 12 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.51D-04 DEPred=-2.35D-04 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-01 DXNew= 1.6971D+00 2.4000D+00 Trust test= 6.43D-01 RLast= 8.00D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.00232 0.00364 0.01420 0.01975 Eigenvalues --- 0.02079 0.02098 0.02104 0.02118 0.02128 Eigenvalues --- 0.02133 0.02147 0.02369 0.02790 0.03535 Eigenvalues --- 0.04072 0.04350 0.05418 0.05476 0.07065 Eigenvalues --- 0.08972 0.09750 0.11386 0.13121 0.15823 Eigenvalues --- 0.15998 0.16000 0.16001 0.16034 0.16066 Eigenvalues --- 0.16372 0.19234 0.21957 0.22004 0.22391 Eigenvalues --- 0.23421 0.24108 0.25577 0.28700 0.30909 Eigenvalues --- 0.33493 0.33867 0.34062 0.34357 0.35041 Eigenvalues --- 0.35178 0.35193 0.35210 0.35356 0.35843 Eigenvalues --- 0.41533 0.41616 0.44210 0.44303 0.45166 Eigenvalues --- 0.45557 0.45994 0.46340 0.77044 1.49000 RFO step: Lambda=-2.04109281D-04 EMin= 6.31430961D-04 Quartic linear search produced a step of -0.21028. Iteration 1 RMS(Cart)= 0.01540665 RMS(Int)= 0.00009749 Iteration 2 RMS(Cart)= 0.00015432 RMS(Int)= 0.00002738 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85815 0.00061 0.00043 0.00007 0.00051 2.85866 R2 2.92854 0.00214 0.00199 -0.00087 0.00113 2.92967 R3 2.06728 0.00056 0.00022 0.00019 0.00041 2.06769 R4 2.06929 0.00002 -0.00007 0.00015 0.00008 2.06937 R5 2.64910 0.00045 0.00041 -0.00019 0.00022 2.64932 R6 2.64974 0.00027 -0.00029 0.00035 0.00006 2.64980 R7 2.63707 -0.00009 -0.00019 0.00024 0.00005 2.63712 R8 2.05533 -0.00006 0.00001 -0.00009 -0.00008 2.05525 R9 2.64059 0.00015 0.00018 -0.00027 -0.00008 2.64050 R10 2.05244 0.00017 0.00005 0.00005 0.00010 2.05255 R11 2.63842 0.00008 -0.00015 0.00030 0.00015 2.63857 R12 2.05286 0.00004 0.00001 0.00001 0.00002 2.05288 R13 2.63843 0.00053 0.00022 -0.00009 0.00013 2.63855 R14 2.05288 0.00002 -0.00001 0.00003 0.00002 2.05290 R15 2.05565 -0.00014 -0.00013 0.00007 -0.00006 2.05560 R16 2.73016 0.00007 0.00156 -0.00212 -0.00056 2.72960 R17 2.82282 -0.00007 -0.00095 -0.00118 -0.00213 2.82069 R18 2.07296 -0.00014 0.00022 0.00031 0.00054 2.07349 R19 1.91202 0.00142 0.00092 0.00025 0.00118 1.91320 R20 1.91637 0.00061 0.00051 0.00044 0.00095 1.91732 R21 2.16414 0.00536 0.00033 0.00022 0.00055 2.16469 R22 1.89151 0.00853 0.00194 0.00210 0.00404 1.89555 A1 1.99454 -0.00182 -0.00143 -0.00005 -0.00148 1.99306 A2 1.93955 0.00013 -0.00060 0.00090 0.00030 1.93985 A3 1.93658 0.00052 0.00068 0.00029 0.00097 1.93755 A4 1.81337 0.00125 0.00173 0.00116 0.00289 1.81626 A5 1.89176 0.00056 -0.00007 -0.00090 -0.00097 1.89080 A6 1.88109 -0.00056 -0.00021 -0.00149 -0.00170 1.87939 A7 2.10582 -0.00072 -0.00078 0.00160 0.00083 2.10664 A8 2.10053 0.00112 0.00093 -0.00116 -0.00023 2.10031 A9 2.07628 -0.00040 -0.00007 -0.00046 -0.00053 2.07576 A10 2.10417 0.00016 -0.00003 0.00029 0.00026 2.10443 A11 2.08694 0.00010 0.00031 0.00036 0.00067 2.08761 A12 2.09199 -0.00026 -0.00027 -0.00064 -0.00091 2.09108 A13 2.09569 0.00017 0.00004 0.00009 0.00013 2.09582 A14 2.09154 -0.00024 -0.00009 -0.00027 -0.00036 2.09118 A15 2.09593 0.00006 0.00005 0.00018 0.00023 2.09616 A16 2.09057 -0.00006 0.00001 -0.00021 -0.00019 2.09038 A17 2.09677 -0.00006 -0.00014 0.00012 -0.00002 2.09675 A18 2.09581 0.00012 0.00013 0.00009 0.00022 2.09603 A19 2.09614 -0.00013 -0.00006 0.00003 -0.00003 2.09611 A20 2.09827 -0.00006 0.00001 -0.00019 -0.00018 2.09809 A21 2.08876 0.00019 0.00005 0.00017 0.00021 2.08897 A22 2.10346 0.00025 0.00011 0.00026 0.00037 2.10383 A23 2.09493 -0.00064 -0.00063 -0.00054 -0.00116 2.09377 A24 2.08429 0.00040 0.00058 0.00033 0.00091 2.08520 A25 2.02316 0.00147 -0.00551 0.00735 0.00188 2.02504 A26 1.94778 -0.00229 -0.00570 0.00238 -0.00326 1.94452 A27 1.88999 0.00094 0.00068 0.00293 0.00356 1.89355 A28 1.83115 0.00130 0.00147 0.00053 0.00218 1.83333 A29 1.94761 -0.00195 0.00659 -0.01139 -0.00480 1.94280 A30 1.81280 0.00032 0.00306 -0.00309 0.00001 1.81281 A31 1.95925 0.00026 -0.00202 -0.00127 -0.00324 1.95601 A32 1.96779 -0.00146 -0.00468 -0.00284 -0.00747 1.96032 A33 1.93063 0.00003 -0.00424 0.00004 -0.00411 1.92651 A34 3.21492 0.00111 -0.00147 -0.00752 -0.00900 3.20592 A35 3.12411 0.00069 0.00282 -0.00078 0.00204 3.12615 A36 3.12240 0.00221 0.00440 -0.00138 0.00302 3.12543 A37 3.06347 0.00274 0.01048 0.00314 0.01362 3.07709 D1 -1.47779 -0.00007 0.01528 0.00730 0.02259 -1.45521 D2 1.62768 0.00014 0.01833 0.00675 0.02508 1.65276 D3 0.56741 0.00042 0.01612 0.00940 0.02552 0.59293 D4 -2.61030 0.00063 0.01916 0.00885 0.02802 -2.58228 D5 2.66014 0.00015 0.01591 0.00831 0.02422 2.68435 D6 -0.51758 0.00036 0.01895 0.00776 0.02671 -0.49086 D7 -3.04679 -0.00063 0.00081 -0.01705 -0.01620 -3.06299 D8 -0.95213 0.00038 -0.00539 -0.00904 -0.01448 -0.96660 D9 1.03271 0.00009 -0.00438 -0.00979 -0.01417 1.01854 D10 1.11995 -0.00061 0.00120 -0.01893 -0.01769 1.10226 D11 -3.06857 0.00040 -0.00500 -0.01092 -0.01597 -3.08454 D12 -1.08374 0.00010 -0.00400 -0.01166 -0.01566 -1.09940 D13 -0.87741 -0.00081 0.00064 -0.01741 -0.01673 -0.89414 D14 1.21725 0.00020 -0.00556 -0.00940 -0.01501 1.20224 D15 -3.08110 -0.00009 -0.00456 -0.01014 -0.01469 -3.09580 D16 3.10272 0.00025 0.00272 -0.00054 0.00218 3.10491 D17 -0.05367 0.00040 0.00345 0.00014 0.00359 -0.05007 D18 -0.00325 0.00001 -0.00030 0.00002 -0.00028 -0.00353 D19 3.12355 0.00016 0.00043 0.00069 0.00113 3.12467 D20 -3.09864 -0.00027 -0.00328 0.00016 -0.00311 -3.10175 D21 0.07734 -0.00061 -0.00591 -0.00151 -0.00741 0.06993 D22 0.00744 -0.00007 -0.00030 -0.00033 -0.00063 0.00681 D23 -3.09976 -0.00042 -0.00292 -0.00200 -0.00493 -3.10469 D24 -0.00597 0.00009 0.00099 0.00017 0.00117 -0.00480 D25 3.12740 0.00016 0.00130 0.00078 0.00208 3.12948 D26 -3.13272 -0.00006 0.00025 -0.00051 -0.00026 -3.13298 D27 0.00065 0.00001 0.00057 0.00009 0.00066 0.00130 D28 0.01102 -0.00013 -0.00108 -0.00005 -0.00113 0.00989 D29 -3.13871 -0.00007 -0.00097 0.00076 -0.00021 -3.13892 D30 -3.12232 -0.00020 -0.00140 -0.00065 -0.00205 -3.12437 D31 0.01114 -0.00014 -0.00128 0.00015 -0.00113 0.01001 D32 -0.00684 0.00008 0.00049 -0.00027 0.00022 -0.00662 D33 3.13077 0.00005 0.00008 0.00104 0.00112 3.13189 D34 -3.14030 0.00001 0.00038 -0.00107 -0.00070 -3.14100 D35 -0.00270 -0.00001 -0.00004 0.00024 0.00020 -0.00249 D36 -0.00244 0.00003 0.00020 0.00046 0.00066 -0.00178 D37 3.10498 0.00035 0.00279 0.00210 0.00490 3.10988 D38 -3.14007 0.00005 0.00061 -0.00084 -0.00023 -3.14030 D39 -0.03265 0.00037 0.00321 0.00080 0.00401 -0.02865 D40 -1.92795 0.00008 -0.06387 0.08030 0.01644 -1.91150 D41 0.26665 -0.00084 -0.07461 0.07704 0.00241 0.26906 D42 2.19846 0.00109 -0.05433 0.07212 0.01776 2.21622 D43 -1.89013 0.00017 -0.06507 0.06886 0.00373 -1.88640 D44 0.24635 0.00089 -0.06184 0.08051 0.01873 0.26508 D45 2.44095 -0.00003 -0.07258 0.07725 0.00470 2.44564 Item Value Threshold Converged? Maximum Force 0.008531 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.061673 0.001800 NO RMS Displacement 0.015419 0.001200 NO Predicted change in Energy=-1.175665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020182 0.051168 -0.456657 2 6 0 1.383277 0.593835 -0.301140 3 6 0 2.008764 1.273737 -1.355649 4 6 0 3.286515 1.811270 -1.194890 5 6 0 3.952968 1.680137 0.026205 6 6 0 3.340873 0.999381 1.080475 7 6 0 2.063993 0.458558 0.917272 8 1 0 1.608813 -0.095384 1.735328 9 1 0 3.856173 0.885366 2.030013 10 1 0 4.946649 2.100408 0.153085 11 1 0 3.764142 2.325824 -2.023655 12 1 0 1.497337 1.371369 -2.310509 13 6 0 -1.137130 1.095466 -0.201023 14 7 0 -2.492122 0.596538 -0.239501 15 1 0 -2.995133 0.924137 -1.054763 16 1 0 -2.531731 -0.415715 -0.183021 17 6 0 -0.995000 1.727265 1.143823 18 7 0 -0.960996 2.214023 2.180207 19 1 0 -0.921801 2.694826 3.059676 20 1 0 -0.999528 1.930306 -0.899634 21 1 0 -0.201462 -0.286593 -1.481483 22 1 0 -0.187331 -0.801987 0.209191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512736 0.000000 3 C 2.533671 1.401960 0.000000 4 C 3.818009 2.429661 1.395504 0.000000 5 C 4.321183 2.809007 2.419630 1.397293 0.000000 6 C 3.815570 2.430126 2.790069 2.416486 1.396271 7 C 2.529315 1.402213 2.415313 2.790272 2.419604 8 H 2.734941 2.161734 3.404203 3.877653 3.401271 9 H 4.680336 3.410935 3.876397 3.403205 2.157841 10 H 5.407456 3.895344 3.404530 2.157934 1.086337 11 H 4.685153 3.411065 2.152782 1.086161 2.157428 12 H 2.735428 2.157576 1.087589 2.153899 3.403777 13 C 1.550315 2.571791 3.355829 4.590074 5.128603 14 N 2.540683 3.875890 4.686402 5.981721 6.540946 15 H 3.157552 4.455055 5.025111 6.345529 7.072209 16 H 2.569189 4.044802 4.984516 6.311523 6.818188 17 C 2.514181 3.004793 3.933910 4.879345 5.072837 18 N 3.537813 3.778585 4.712312 5.440114 5.391827 19 H 4.490706 4.585044 5.486601 6.049125 5.830516 20 H 2.164834 2.796804 3.112693 4.297850 5.044500 21 H 1.094173 2.163276 2.708425 4.080337 4.837400 22 H 1.095065 2.162306 3.402968 4.568169 4.830787 6 7 8 9 10 6 C 0.000000 7 C 1.396263 0.000000 8 H 2.151135 1.087776 0.000000 9 H 1.086350 2.152270 2.469684 0.000000 10 H 2.156578 3.404315 4.297226 2.487634 0.000000 11 H 3.402092 3.876370 4.963633 4.302978 2.487435 12 H 3.877600 3.401896 4.304950 4.963914 4.300994 13 C 4.658753 3.450134 3.564798 5.473092 6.176380 14 N 5.994035 4.702695 4.603951 6.747960 7.599412 15 H 6.686545 5.449811 5.479083 7.513837 8.118769 16 H 6.171418 4.805796 4.574579 6.884449 7.897468 17 C 4.397002 3.319395 3.232920 5.002800 6.035229 18 N 4.603351 3.718497 3.483561 4.999300 6.246791 19 H 4.996214 4.301832 3.992891 5.211851 6.575736 20 H 4.860714 3.853875 4.224913 5.766504 6.041041 21 H 4.556918 3.382538 3.696151 5.492586 5.905306 22 H 4.056143 2.675596 2.460592 4.744732 5.897864 11 12 13 14 15 11 H 0.000000 12 H 2.476222 0.000000 13 C 5.371986 3.386217 0.000000 14 N 6.731603 4.561274 1.444442 0.000000 15 H 6.970744 4.686064 2.051926 1.012420 0.000000 16 H 7.109289 4.894207 2.056430 1.014601 1.664296 17 C 5.748098 4.274437 1.492643 2.330988 3.078852 18 N 6.325495 5.188448 2.636750 3.288707 4.033182 19 H 6.923473 6.036775 3.638197 4.213465 4.935854 20 H 4.910440 2.921868 1.097246 2.107735 2.240285 21 H 4.779612 2.514367 2.103601 2.751283 3.074500 22 H 5.512073 3.729675 2.161185 2.732994 3.529991 16 17 18 19 20 16 H 0.000000 17 C 2.952020 0.000000 18 N 3.868796 1.145505 0.000000 19 H 4.773094 2.147562 1.003081 0.000000 20 H 2.892230 2.053524 3.093121 4.033195 0.000000 21 H 2.670735 3.402581 4.498661 5.479952 2.426953 22 H 2.408162 2.814779 3.685075 4.570822 3.058526 21 22 21 H 0.000000 22 H 1.767544 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859226 -0.943991 0.785554 2 6 0 0.548305 -0.516244 0.433052 3 6 0 1.328159 -1.277657 -0.448747 4 6 0 2.610108 -0.857762 -0.806136 5 6 0 3.126307 0.333542 -0.289646 6 6 0 2.359711 1.095707 0.594101 7 6 0 1.078699 0.672636 0.954059 8 1 0 0.501912 1.258656 1.666206 9 1 0 2.757463 2.018450 1.007009 10 1 0 4.123180 0.662491 -0.569225 11 1 0 3.207968 -1.462972 -1.481437 12 1 0 0.933849 -2.209709 -0.847052 13 6 0 -1.932304 -0.509723 -0.245655 14 7 0 -3.302225 -0.808972 0.101014 15 1 0 -3.689869 -1.542626 -0.479053 16 1 0 -3.409304 -1.041104 1.082881 17 6 0 -1.903697 0.965139 -0.473575 18 7 0 -1.956569 2.094814 -0.655842 19 1 0 -1.987068 3.073296 -0.874510 20 1 0 -1.666836 -0.932038 -1.222960 21 1 0 -0.944677 -2.034425 0.815012 22 1 0 -1.151441 -0.560794 1.768884 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1064445 0.6837768 0.5884352 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.7691440965 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.75D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001414 -0.000688 0.000954 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9366867. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1754 298. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1765 486. Error on total polarization charges = 0.00649 SCF Done: E(RB3LYP) = -458.865263347 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000880008 -0.001352960 -0.000674534 2 6 -0.000828716 0.000743684 0.001777419 3 6 0.000059881 0.000029603 -0.000434276 4 6 -0.000158610 -0.000249800 -0.000027494 5 6 0.000096057 -0.000014167 0.000256433 6 6 0.000205124 0.000351307 0.000229707 7 6 0.001124691 -0.000916545 -0.000361196 8 1 -0.000568626 0.000678680 -0.000069635 9 1 0.000167053 -0.000122482 -0.000086926 10 1 0.000069648 -0.000068848 -0.000096867 11 1 -0.000133791 0.000244565 -0.000102320 12 1 -0.000024202 0.000291752 0.000041312 13 6 -0.000693194 0.000365829 0.000689269 14 7 -0.001457204 0.001741399 0.000558692 15 1 -0.000313369 -0.000590352 -0.001348183 16 1 0.000259288 -0.000470382 -0.000194515 17 6 0.001909638 -0.001401488 -0.004135361 18 7 -0.000137520 -0.000232616 -0.002388315 19 1 0.000003407 0.001967019 0.006331307 20 1 -0.000964198 -0.000035164 0.000247908 21 1 0.000280957 -0.000958077 -0.000242063 22 1 0.000223676 -0.000000956 0.000029638 ------------------------------------------------------------------- Cartesian Forces: Max 0.006331307 RMS 0.001199708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006495500 RMS 0.000985484 Search for a local minimum. Step number 13 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 DE= -2.05D-04 DEPred=-1.18D-04 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-02 DXNew= 2.8541D+00 2.6304D-01 Trust test= 1.75D+00 RLast= 8.77D-02 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00060 0.00208 0.00328 0.01413 0.01976 Eigenvalues --- 0.02077 0.02090 0.02099 0.02117 0.02125 Eigenvalues --- 0.02129 0.02133 0.02232 0.02734 0.03084 Eigenvalues --- 0.04106 0.04418 0.05396 0.05482 0.06420 Eigenvalues --- 0.08741 0.09480 0.11123 0.13220 0.15803 Eigenvalues --- 0.15987 0.15999 0.16000 0.16003 0.16111 Eigenvalues --- 0.16698 0.17578 0.21618 0.22008 0.22075 Eigenvalues --- 0.22968 0.23459 0.24361 0.28081 0.30743 Eigenvalues --- 0.33522 0.33736 0.34033 0.34154 0.35042 Eigenvalues --- 0.35177 0.35189 0.35210 0.35356 0.38527 Eigenvalues --- 0.41534 0.41606 0.44112 0.44227 0.44858 Eigenvalues --- 0.45541 0.46019 0.46348 0.52896 1.28333 RFO step: Lambda=-4.28944159D-04 EMin= 5.97676407D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03703472 RMS(Int)= 0.00247807 Iteration 2 RMS(Cart)= 0.00249926 RMS(Int)= 0.00009553 Iteration 3 RMS(Cart)= 0.00001329 RMS(Int)= 0.00009485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85866 0.00045 0.00101 0.00084 0.00186 2.86051 R2 2.92967 0.00188 0.00225 0.00658 0.00884 2.93851 R3 2.06769 0.00048 0.00082 0.00039 0.00121 2.06890 R4 2.06937 -0.00002 0.00016 0.00012 0.00029 2.06966 R5 2.64932 0.00036 0.00044 0.00071 0.00115 2.65047 R6 2.64980 0.00021 0.00011 -0.00004 0.00008 2.64988 R7 2.63712 -0.00014 0.00010 -0.00068 -0.00059 2.63653 R8 2.05525 0.00000 -0.00017 0.00029 0.00012 2.05537 R9 2.64050 0.00022 -0.00017 0.00073 0.00055 2.64105 R10 2.05255 0.00013 0.00021 0.00020 0.00040 2.05295 R11 2.63857 -0.00001 0.00030 -0.00040 -0.00010 2.63847 R12 2.05288 0.00002 0.00005 0.00002 0.00007 2.05295 R13 2.63855 0.00043 0.00026 0.00068 0.00094 2.63949 R14 2.05290 0.00002 0.00004 -0.00001 0.00003 2.05294 R15 2.05560 -0.00016 -0.00011 -0.00046 -0.00057 2.05502 R16 2.72960 0.00120 -0.00113 0.00560 0.00447 2.73407 R17 2.82069 0.00015 -0.00427 -0.00122 -0.00549 2.81520 R18 2.07349 -0.00030 0.00107 -0.00082 0.00025 2.07374 R19 1.91320 0.00105 0.00235 0.00163 0.00399 1.91718 R20 1.91732 0.00044 0.00190 0.00164 0.00354 1.92086 R21 2.16469 0.00431 0.00110 0.00101 0.00211 2.16680 R22 1.89555 0.00650 0.00807 0.00471 0.01278 1.90833 A1 1.99306 -0.00143 -0.00296 -0.00541 -0.00837 1.98469 A2 1.93985 0.00018 0.00060 0.00001 0.00062 1.94048 A3 1.93755 0.00023 0.00194 0.00133 0.00327 1.94082 A4 1.81626 0.00086 0.00578 0.00085 0.00664 1.82290 A5 1.89080 0.00063 -0.00193 0.00419 0.00226 1.89305 A6 1.87939 -0.00040 -0.00341 -0.00074 -0.00415 1.87524 A7 2.10664 -0.00093 0.00165 -0.00562 -0.00399 2.10266 A8 2.10031 0.00120 -0.00045 0.00594 0.00547 2.10577 A9 2.07576 -0.00027 -0.00105 -0.00021 -0.00126 2.07450 A10 2.10443 0.00007 0.00052 -0.00012 0.00039 2.10482 A11 2.08761 0.00008 0.00134 -0.00031 0.00103 2.08864 A12 2.09108 -0.00015 -0.00183 0.00046 -0.00138 2.08970 A13 2.09582 0.00016 0.00026 0.00024 0.00050 2.09632 A14 2.09118 -0.00021 -0.00072 -0.00055 -0.00127 2.08991 A15 2.09616 0.00005 0.00046 0.00031 0.00078 2.09694 A16 2.09038 -0.00002 -0.00039 0.00019 -0.00020 2.09017 A17 2.09675 -0.00005 -0.00004 -0.00034 -0.00037 2.09638 A18 2.09603 0.00008 0.00044 0.00014 0.00058 2.09662 A19 2.09611 -0.00014 -0.00006 -0.00050 -0.00055 2.09556 A20 2.09809 -0.00003 -0.00035 -0.00010 -0.00046 2.09763 A21 2.08897 0.00017 0.00042 0.00059 0.00100 2.08998 A22 2.10383 0.00020 0.00074 0.00042 0.00115 2.10498 A23 2.09377 -0.00049 -0.00233 -0.00159 -0.00395 2.08981 A24 2.08520 0.00030 0.00182 0.00127 0.00306 2.08826 A25 2.02504 0.00128 0.00376 0.01305 0.01682 2.04186 A26 1.94452 -0.00208 -0.00653 -0.00844 -0.01504 1.92947 A27 1.89355 0.00054 0.00711 0.00093 0.00812 1.90166 A28 1.83333 0.00118 0.00437 0.00612 0.01054 1.84387 A29 1.94280 -0.00140 -0.00960 -0.01191 -0.02153 1.92128 A30 1.81281 0.00033 0.00002 -0.00152 -0.00144 1.81137 A31 1.95601 0.00015 -0.00649 -0.00486 -0.01171 1.94430 A32 1.96032 -0.00063 -0.01493 -0.00205 -0.01734 1.94298 A33 1.92651 -0.00021 -0.00823 -0.00774 -0.01662 1.90989 A34 3.20592 0.00162 -0.01799 0.03036 0.01237 3.21830 A35 3.12615 0.00075 0.00408 -0.00046 0.00362 3.12978 A36 3.12543 0.00192 0.00605 0.01841 0.02446 3.14989 A37 3.07709 0.00224 0.02724 0.02004 0.04728 3.12437 D1 -1.45521 0.00003 0.04517 -0.02519 0.01997 -1.43524 D2 1.65276 0.00022 0.05016 -0.02121 0.02896 1.68172 D3 0.59293 0.00030 0.05104 -0.02771 0.02333 0.61626 D4 -2.58228 0.00049 0.05603 -0.02372 0.03231 -2.54997 D5 2.68435 0.00008 0.04843 -0.02775 0.02068 2.70503 D6 -0.49086 0.00027 0.05342 -0.02377 0.02967 -0.46120 D7 -3.06299 -0.00043 -0.03240 0.01851 -0.01383 -3.07681 D8 -0.96660 0.00045 -0.02896 0.02961 0.00062 -0.96598 D9 1.01854 0.00003 -0.02833 0.02378 -0.00459 1.01395 D10 1.10226 -0.00042 -0.03538 0.02099 -0.01432 1.08794 D11 -3.08454 0.00045 -0.03194 0.03209 0.00013 -3.08442 D12 -1.09940 0.00004 -0.03132 0.02626 -0.00509 -1.10448 D13 -0.89414 -0.00065 -0.03345 0.01964 -0.01375 -0.90789 D14 1.20224 0.00022 -0.03001 0.03074 0.00070 1.20294 D15 -3.09580 -0.00019 -0.02939 0.02491 -0.00452 -3.10031 D16 3.10491 0.00024 0.00437 0.00418 0.00853 3.11344 D17 -0.05007 0.00034 0.00719 0.00630 0.01347 -0.03660 D18 -0.00353 0.00003 -0.00057 0.00013 -0.00043 -0.00395 D19 3.12467 0.00013 0.00225 0.00225 0.00452 3.12919 D20 -3.10175 -0.00024 -0.00622 -0.00454 -0.01078 -3.11253 D21 0.06993 -0.00050 -0.01482 -0.00880 -0.02360 0.04633 D22 0.00681 -0.00007 -0.00126 -0.00073 -0.00199 0.00482 D23 -3.10469 -0.00033 -0.00986 -0.00499 -0.01481 -3.11950 D24 -0.00480 0.00007 0.00233 0.00212 0.00444 -0.00036 D25 3.12948 0.00011 0.00416 0.00181 0.00597 3.13545 D26 -3.13298 -0.00003 -0.00052 0.00000 -0.00052 -3.13349 D27 0.00130 0.00001 0.00132 -0.00031 0.00100 0.00231 D28 0.00989 -0.00012 -0.00226 -0.00377 -0.00603 0.00386 D29 -3.13892 -0.00008 -0.00042 -0.00450 -0.00492 3.13935 D30 -3.12437 -0.00016 -0.00410 -0.00345 -0.00755 -3.13192 D31 0.01001 -0.00012 -0.00226 -0.00418 -0.00644 0.00357 D32 -0.00662 0.00008 0.00045 0.00317 0.00362 -0.00299 D33 3.13189 0.00003 0.00224 -0.00187 0.00038 3.13227 D34 -3.14100 0.00004 -0.00139 0.00391 0.00252 -3.13848 D35 -0.00249 -0.00001 0.00040 -0.00113 -0.00073 -0.00322 D36 -0.00178 0.00002 0.00132 -0.00092 0.00039 -0.00138 D37 3.10988 0.00026 0.00979 0.00327 0.01308 3.12296 D38 -3.14030 0.00007 -0.00046 0.00409 0.00362 -3.13667 D39 -0.02865 0.00031 0.00801 0.00828 0.01632 -0.01233 D40 -1.91150 0.00007 0.03288 0.11691 0.14974 -1.76176 D41 0.26906 -0.00059 0.00482 0.10117 0.10627 0.37533 D42 2.21622 0.00102 0.03552 0.11468 0.14995 2.36617 D43 -1.88640 0.00036 0.00746 0.09894 0.10648 -1.77992 D44 0.26508 0.00063 0.03746 0.11851 0.15577 0.42085 D45 2.44564 -0.00002 0.00940 0.10278 0.11231 2.55795 Item Value Threshold Converged? Maximum Force 0.006495 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.188966 0.001800 NO RMS Displacement 0.036923 0.001200 NO Predicted change in Energy=-4.669899D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023315 0.046583 -0.446906 2 6 0 1.378029 0.596713 -0.288992 3 6 0 1.996009 1.282764 -1.344755 4 6 0 3.274403 1.819955 -1.190815 5 6 0 3.952872 1.678519 0.022824 6 6 0 3.348537 0.993754 1.078901 7 6 0 2.069078 0.455603 0.922973 8 1 0 1.611841 -0.091469 1.744096 9 1 0 3.873109 0.872209 2.022430 10 1 0 4.949141 2.094972 0.142069 11 1 0 3.742310 2.343745 -2.019621 12 1 0 1.476668 1.389890 -2.294386 13 6 0 -1.139989 1.103133 -0.212933 14 7 0 -2.508022 0.635084 -0.264632 15 1 0 -2.941587 0.856359 -1.154760 16 1 0 -2.562323 -0.366805 -0.101872 17 6 0 -0.984034 1.741562 1.124005 18 7 0 -0.948528 2.212889 2.168672 19 1 0 -0.906711 2.643348 3.081220 20 1 0 -0.998809 1.932944 -0.917005 21 1 0 -0.195223 -0.311075 -1.467273 22 1 0 -0.196367 -0.796745 0.230110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513719 0.000000 3 C 2.532182 1.402569 0.000000 4 C 3.817486 2.430194 1.395193 0.000000 5 C 4.323647 2.810222 2.419959 1.397585 0.000000 6 C 3.820289 2.431394 2.790514 2.416551 1.396218 7 C 2.534162 1.402256 2.414979 2.789689 2.419601 8 H 2.737386 2.159099 3.402513 3.877029 3.402360 9 H 4.686299 3.412330 3.876853 3.403177 2.157526 10 H 5.410001 3.896593 3.404601 2.157999 1.086373 11 H 4.682982 3.411308 2.151904 1.086375 2.158343 12 H 2.732692 2.158811 1.087654 2.152830 3.403580 13 C 1.554992 2.569564 3.338828 4.577876 5.130681 14 N 2.559947 3.886317 4.676800 5.974795 6.550919 15 H 3.110162 4.413168 4.959615 6.290338 7.042458 16 H 2.595476 4.060757 5.004421 6.327329 6.829836 17 C 2.502737 2.981036 3.896912 4.847558 5.058617 18 N 3.519964 3.750334 4.677564 5.410518 5.377168 19 H 4.468921 4.557091 5.465000 6.034068 5.822390 20 H 2.175072 2.798083 3.094292 4.283466 5.046499 21 H 1.094815 2.165074 2.712348 4.081179 4.835862 22 H 1.095216 2.165621 3.407502 4.573007 4.835916 6 7 8 9 10 6 C 0.000000 7 C 1.396758 0.000000 8 H 2.153207 1.087472 0.000000 9 H 1.086368 2.153345 2.473758 0.000000 10 H 2.156913 3.404718 4.299370 2.487720 0.000000 11 H 3.402701 3.876035 4.963338 4.303568 2.488218 12 H 3.878129 3.402241 4.303723 4.964456 4.300177 13 C 4.672009 3.465211 3.581844 5.493754 6.179586 14 N 6.019386 4.732068 4.640705 6.782752 7.609597 15 H 6.676360 5.439149 5.480461 7.518968 8.091941 16 H 6.179288 4.814201 4.572423 6.889310 7.908346 17 C 4.396864 3.318975 3.237759 5.015454 6.024256 18 N 4.597679 3.707528 3.470709 5.006695 6.237269 19 H 4.983731 4.277800 3.950979 5.206213 6.574977 20 H 4.874950 3.870399 4.242075 5.788007 6.043674 21 H 4.554537 3.380552 3.691422 5.489035 5.902840 22 H 4.061118 2.679679 2.461541 4.749574 5.903053 11 12 13 14 15 11 H 0.000000 12 H 2.473555 0.000000 13 C 5.351644 3.355826 0.000000 14 N 6.713134 4.535128 1.446809 0.000000 15 H 6.901796 4.593950 2.047850 1.014529 0.000000 16 H 7.125535 4.920014 2.048434 1.016475 1.657874 17 C 5.708181 4.226597 1.489738 2.339903 3.131832 18 N 6.289904 5.145658 2.634438 3.292789 4.105808 19 H 6.908092 6.012387 3.643917 4.218063 5.027682 20 H 4.884950 2.884454 1.097376 2.094697 2.233819 21 H 4.780933 2.524404 2.113276 2.773194 3.000514 22 H 5.516987 3.735438 2.167082 2.763811 3.490967 16 17 18 19 20 16 H 0.000000 17 C 2.904993 0.000000 18 N 3.796646 1.146621 0.000000 19 H 4.683391 2.156360 1.009846 0.000000 20 H 2.897906 2.050016 3.098758 4.061892 0.000000 21 H 2.733238 3.398568 4.489762 5.470249 2.446255 22 H 2.427510 2.804010 3.658096 4.524120 3.067733 21 22 21 H 0.000000 22 H 1.765498 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866266 -0.920762 0.810750 2 6 0 0.540768 -0.501405 0.442324 3 6 0 1.306332 -1.277695 -0.439995 4 6 0 2.590972 -0.876190 -0.807493 5 6 0 3.127996 0.308925 -0.297247 6 6 0 2.376021 1.087036 0.585080 7 6 0 1.090477 0.683273 0.952892 8 1 0 0.517484 1.285433 1.654089 9 1 0 2.789964 2.005036 0.992660 10 1 0 4.129080 0.620545 -0.581730 11 1 0 3.173985 -1.491041 -1.487395 12 1 0 0.897370 -2.204964 -0.834855 13 6 0 -1.936686 -0.509326 -0.239451 14 7 0 -3.316989 -0.801911 0.080572 15 1 0 -3.640306 -1.634134 -0.401235 16 1 0 -3.447546 -0.918681 1.081842 17 6 0 -1.885040 0.958018 -0.491548 18 7 0 -1.932040 2.089784 -0.669416 19 1 0 -1.961261 3.084362 -0.841890 20 1 0 -1.672989 -0.950625 -1.208963 21 1 0 -0.950480 -2.010498 0.874019 22 1 0 -1.159548 -0.511787 1.783491 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1103438 0.6843151 0.5900970 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.8545309694 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999982 0.005235 -0.000213 0.002777 Ang= 0.68 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9292800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1743. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1737 537. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1743. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1229 1150. Error on total polarization charges = 0.00650 SCF Done: E(RB3LYP) = -458.865759078 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0100 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008211 -0.000181950 -0.000913311 2 6 -0.000134662 -0.000053470 0.000538294 3 6 -0.000085831 0.000357017 -0.000161943 4 6 -0.000059901 -0.000087900 -0.000102360 5 6 -0.000023542 -0.000016054 0.000120536 6 6 0.000051297 0.000016789 -0.000047884 7 6 0.000183581 -0.000280545 -0.000220694 8 1 -0.000002546 0.000090629 0.000078545 9 1 -0.000027203 -0.000025255 -0.000011170 10 1 -0.000002215 -0.000010605 -0.000013646 11 1 -0.000005477 0.000027458 0.000022007 12 1 -0.000000950 0.000040461 0.000008091 13 6 0.000279535 0.001127147 -0.001143359 14 7 -0.000361988 -0.000373659 0.000500266 15 1 0.000394115 -0.000197368 -0.000261322 16 1 -0.000459485 0.000280376 0.000162491 17 6 -0.000914670 -0.000567957 0.000389715 18 7 0.000484594 0.000495695 0.000324593 19 1 -0.000018092 -0.000046230 0.000315929 20 1 0.000192658 -0.000646851 0.000081310 21 1 0.000234320 -0.000301980 0.000029446 22 1 0.000268252 0.000354251 0.000304466 ------------------------------------------------------------------- Cartesian Forces: Max 0.001143359 RMS 0.000352819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000888036 RMS 0.000247913 Search for a local minimum. Step number 14 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 DE= -4.96D-04 DEPred=-4.67D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 2.8541D+00 1.0239D+00 Trust test= 1.06D+00 RLast= 3.41D-01 DXMaxT set to 1.70D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00055 0.00194 0.00333 0.01408 0.01979 Eigenvalues --- 0.02072 0.02097 0.02101 0.02114 0.02118 Eigenvalues --- 0.02129 0.02133 0.02254 0.02627 0.03360 Eigenvalues --- 0.04105 0.04386 0.05332 0.05481 0.06259 Eigenvalues --- 0.09197 0.09550 0.11399 0.13182 0.15842 Eigenvalues --- 0.15965 0.15999 0.16001 0.16003 0.16107 Eigenvalues --- 0.17370 0.18088 0.21552 0.22009 0.22056 Eigenvalues --- 0.22700 0.23483 0.24363 0.28017 0.30769 Eigenvalues --- 0.33543 0.33809 0.34054 0.34340 0.35042 Eigenvalues --- 0.35177 0.35189 0.35210 0.35355 0.38352 Eigenvalues --- 0.41534 0.41600 0.44200 0.44292 0.44814 Eigenvalues --- 0.45537 0.46012 0.46348 0.53302 1.27474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 RFO step: Lambda=-3.79671169D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.07024753 RMS(Int)= 0.02393977 Iteration 2 RMS(Cart)= 0.02469970 RMS(Int)= 0.00116217 Iteration 3 RMS(Cart)= 0.00115901 RMS(Int)= 0.00018702 Iteration 4 RMS(Cart)= 0.00000255 RMS(Int)= 0.00018702 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86051 -0.00007 0.00371 -0.00359 0.00012 2.86063 R2 2.93851 0.00042 0.01768 -0.01722 0.00045 2.93896 R3 2.06890 0.00004 0.00243 -0.00179 0.00064 2.06954 R4 2.06966 -0.00013 0.00057 -0.00054 0.00003 2.06969 R5 2.65047 0.00022 0.00230 -0.00239 -0.00008 2.65039 R6 2.64988 -0.00004 0.00016 0.00076 0.00093 2.65081 R7 2.63653 -0.00005 -0.00118 0.00182 0.00064 2.63717 R8 2.05537 -0.00001 0.00025 -0.00047 -0.00023 2.05514 R9 2.64105 0.00008 0.00110 -0.00173 -0.00064 2.64042 R10 2.05295 -0.00001 0.00081 -0.00073 0.00008 2.05303 R11 2.63847 -0.00007 -0.00020 0.00080 0.00060 2.63907 R12 2.05295 -0.00001 0.00013 -0.00015 -0.00001 2.05293 R13 2.63949 -0.00006 0.00187 -0.00255 -0.00067 2.63882 R14 2.05294 -0.00002 0.00007 -0.00005 0.00002 2.05296 R15 2.05502 0.00002 -0.00115 0.00130 0.00015 2.05517 R16 2.73407 0.00048 0.00895 -0.01002 -0.00107 2.73300 R17 2.81520 0.00083 -0.01098 0.00835 -0.00263 2.81257 R18 2.07374 -0.00051 0.00049 -0.00166 -0.00117 2.07258 R19 1.91718 0.00002 0.00797 -0.00680 0.00117 1.91835 R20 1.92086 -0.00024 0.00708 -0.00557 0.00151 1.92237 R21 2.16680 0.00078 0.00422 -0.00367 0.00055 2.16735 R22 1.90833 0.00027 0.02556 -0.02243 0.00314 1.91147 A1 1.98469 -0.00003 -0.01673 0.01735 0.00062 1.98532 A2 1.94048 -0.00009 0.00125 0.00073 0.00199 1.94247 A3 1.94082 -0.00021 0.00653 -0.00970 -0.00316 1.93766 A4 1.82290 0.00019 0.01327 -0.00813 0.00514 1.82804 A5 1.89305 0.00011 0.00451 -0.00574 -0.00123 1.89182 A6 1.87524 0.00006 -0.00830 0.00513 -0.00319 1.87205 A7 2.10266 -0.00019 -0.00797 0.01223 0.00422 2.10687 A8 2.10577 0.00017 0.01093 -0.01384 -0.00295 2.10283 A9 2.07450 0.00002 -0.00251 0.00132 -0.00120 2.07330 A10 2.10482 -0.00007 0.00079 -0.00041 0.00038 2.10520 A11 2.08864 0.00006 0.00206 -0.00000 0.00205 2.09069 A12 2.08970 0.00002 -0.00275 0.00034 -0.00243 2.08727 A13 2.09632 0.00000 0.00099 -0.00053 0.00045 2.09677 A14 2.08991 0.00002 -0.00254 0.00163 -0.00090 2.08901 A15 2.09694 -0.00002 0.00156 -0.00111 0.00046 2.09740 A16 2.09017 0.00003 -0.00040 -0.00012 -0.00053 2.08965 A17 2.09638 -0.00002 -0.00075 0.00110 0.00035 2.09673 A18 2.09662 -0.00002 0.00116 -0.00099 0.00018 2.09680 A19 2.09556 0.00001 -0.00111 0.00112 0.00002 2.09558 A20 2.09763 0.00003 -0.00093 0.00073 -0.00021 2.09742 A21 2.08998 -0.00004 0.00201 -0.00180 0.00020 2.09018 A22 2.10498 0.00001 0.00231 -0.00140 0.00088 2.10587 A23 2.08981 0.00005 -0.00791 0.00666 -0.00131 2.08850 A24 2.08826 -0.00006 0.00612 -0.00557 0.00048 2.08875 A25 2.04186 0.00059 0.03364 -0.00602 0.02753 2.06940 A26 1.92947 -0.00002 -0.03008 0.03518 0.00473 1.93421 A27 1.90166 -0.00061 0.01623 -0.01244 0.00417 1.90583 A28 1.84387 -0.00045 0.02108 -0.02091 -0.00012 1.84375 A29 1.92128 0.00008 -0.04306 0.00700 -0.03606 1.88521 A30 1.81137 0.00041 -0.00289 -0.00179 -0.00470 1.80667 A31 1.94430 -0.00070 -0.02341 0.01022 -0.01384 1.93046 A32 1.94298 0.00082 -0.03468 0.03239 -0.00292 1.94006 A33 1.90989 -0.00010 -0.03324 0.02778 -0.00664 1.90325 A34 3.21830 -0.00089 0.02475 -0.06554 -0.04080 3.17750 A35 3.12978 0.00008 0.00724 0.00658 0.01383 3.14360 A36 3.14989 0.00014 0.04893 -0.04665 0.00227 3.15217 A37 3.12437 0.00030 0.09455 -0.07710 0.01745 3.14182 D1 -1.43524 0.00012 0.03993 0.03549 0.07541 -1.35983 D2 1.68172 0.00018 0.05791 0.02126 0.07918 1.76089 D3 0.61626 0.00028 0.04665 0.03716 0.08381 0.70007 D4 -2.54997 0.00034 0.06463 0.02293 0.08758 -2.46239 D5 2.70503 0.00016 0.04136 0.03766 0.07900 2.78403 D6 -0.46120 0.00022 0.05933 0.02343 0.08277 -0.37843 D7 -3.07681 0.00010 -0.02766 -0.01501 -0.04259 -3.11940 D8 -0.96598 -0.00008 0.00124 -0.01881 -0.01756 -0.98355 D9 1.01395 0.00006 -0.00919 -0.00900 -0.01829 0.99566 D10 1.08794 0.00009 -0.02864 -0.02033 -0.04888 1.03906 D11 -3.08442 -0.00009 0.00025 -0.02413 -0.02385 -3.10827 D12 -1.10448 0.00005 -0.01017 -0.01432 -0.02458 -1.12906 D13 -0.90789 -0.00012 -0.02750 -0.01976 -0.04719 -0.95508 D14 1.20294 -0.00030 0.00139 -0.02356 -0.02216 1.18078 D15 -3.10031 -0.00015 -0.00903 -0.01375 -0.02289 -3.12320 D16 3.11344 0.00009 0.01707 -0.01161 0.00543 3.11887 D17 -0.03660 0.00007 0.02695 -0.02171 0.00521 -0.03139 D18 -0.00395 0.00003 -0.00085 0.00258 0.00175 -0.00220 D19 3.12919 0.00001 0.00903 -0.00752 0.00154 3.13073 D20 -3.11253 -0.00009 -0.02156 0.01502 -0.00658 -3.11911 D21 0.04633 -0.00010 -0.04721 0.03645 -0.01074 0.03559 D22 0.00482 -0.00003 -0.00398 0.00118 -0.00281 0.00201 D23 -3.11950 -0.00004 -0.02963 0.02261 -0.00697 -3.12647 D24 -0.00036 -0.00001 0.00889 -0.00874 0.00013 -0.00022 D25 3.13545 -0.00000 0.01193 -0.01031 0.00161 3.13706 D26 -3.13349 0.00001 -0.00104 0.00137 0.00033 -3.13317 D27 0.00231 0.00002 0.00201 -0.00020 0.00181 0.00411 D28 0.00386 -0.00001 -0.01206 0.01107 -0.00099 0.00287 D29 3.13935 -0.00001 -0.00983 0.01017 0.00035 3.13970 D30 -3.13192 -0.00002 -0.01510 0.01264 -0.00247 -3.13439 D31 0.00357 -0.00002 -0.01287 0.01174 -0.00113 0.00244 D32 -0.00299 0.00001 0.00725 -0.00732 -0.00006 -0.00305 D33 3.13227 0.00000 0.00076 0.00114 0.00192 3.13419 D34 -3.13848 0.00001 0.00503 -0.00644 -0.00140 -3.13988 D35 -0.00322 0.00000 -0.00145 0.00203 0.00058 -0.00264 D36 -0.00138 0.00001 0.00079 0.00121 0.00199 0.00060 D37 3.12296 0.00002 0.02617 -0.02008 0.00613 3.12909 D38 -3.13667 0.00002 0.00725 -0.00722 0.00001 -3.13666 D39 -0.01233 0.00003 0.03263 -0.02852 0.00415 -0.00818 D40 -1.76176 0.00031 0.29948 0.01228 0.31179 -1.44997 D41 0.37533 0.00028 0.21255 0.07843 0.29164 0.66697 D42 2.36617 0.00030 0.29990 -0.01306 0.28642 2.65259 D43 -1.77992 0.00026 0.21297 0.05309 0.26626 -1.51365 D44 0.42085 0.00001 0.31154 -0.00359 0.30740 0.72825 D45 2.55795 -0.00003 0.22461 0.06256 0.28724 2.84519 Item Value Threshold Converged? Maximum Force 0.000888 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.397007 0.001800 NO RMS Displacement 0.087545 0.001200 NO Predicted change in Energy=-2.650436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023519 0.040668 -0.429736 2 6 0 1.376686 0.596081 -0.279800 3 6 0 1.970067 1.332245 -1.315675 4 6 0 3.250518 1.866327 -1.164996 5 6 0 3.956187 1.671702 0.025153 6 6 0 3.376233 0.937594 1.061996 7 6 0 2.094805 0.404005 0.909785 8 1 0 1.653921 -0.176542 1.716850 9 1 0 3.921143 0.776000 1.987835 10 1 0 4.953666 2.085983 0.141749 11 1 0 3.697443 2.430537 -1.978769 12 1 0 1.431915 1.482418 -2.248720 13 6 0 -1.142934 1.101812 -0.230664 14 7 0 -2.522437 0.677583 -0.323512 15 1 0 -2.822143 0.646272 -1.292902 16 1 0 -2.653075 -0.240724 0.094208 17 6 0 -1.015008 1.763177 1.096517 18 7 0 -0.954503 2.257389 2.129715 19 1 0 -0.903149 2.692966 3.041186 20 1 0 -0.992002 1.922981 -0.941848 21 1 0 -0.189247 -0.353357 -1.438022 22 1 0 -0.197478 -0.781183 0.272998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513783 0.000000 3 C 2.535241 1.402524 0.000000 4 C 3.820073 2.430708 1.395530 0.000000 5 C 4.324957 2.811367 2.420274 1.397248 0.000000 6 C 3.819431 2.432126 2.790408 2.416163 1.396533 7 C 2.532514 1.402748 2.414511 2.789045 2.419581 8 H 2.732914 2.158800 3.401852 3.876528 3.402686 9 H 4.684627 3.413035 3.876763 3.402778 2.157692 10 H 5.411311 3.897730 3.405007 2.157903 1.086365 11 H 4.685780 3.411398 2.151689 1.086417 2.158351 12 H 2.739642 2.159928 1.087534 2.151548 3.402686 13 C 1.555231 2.570342 3.304712 4.556301 5.137241 14 N 2.580994 3.900219 4.647102 5.953840 6.563718 15 H 2.990670 4.319613 4.841110 6.195329 6.981012 16 H 2.695971 4.132686 5.082858 6.393565 6.880733 17 C 2.505900 2.996091 3.862000 4.829056 5.086154 18 N 3.511605 3.741677 4.612994 5.356328 5.374671 19 H 4.455977 4.541313 5.393438 5.968940 5.809697 20 H 2.177916 2.794575 3.043446 4.248761 5.048049 21 H 1.095154 2.166807 2.742053 4.102867 4.840079 22 H 1.095233 2.163431 3.418876 4.578844 4.830218 6 7 8 9 10 6 C 0.000000 7 C 1.396403 0.000000 8 H 2.153251 1.087551 0.000000 9 H 1.086379 2.153157 2.474078 0.000000 10 H 2.157301 3.404705 4.299799 2.488010 0.000000 11 H 3.402691 3.875438 4.962906 4.303659 2.488657 12 H 3.877892 3.402727 4.304321 4.964240 4.298996 13 C 4.703276 3.502929 3.639972 5.538300 6.186745 14 N 6.064778 4.786939 4.725946 6.846293 7.621822 15 H 6.637038 5.393227 5.456261 7.500131 8.037052 16 H 6.219132 4.860371 4.602967 6.916639 7.954768 17 C 4.468307 3.398993 3.357157 5.112196 6.053169 18 N 4.651576 3.771146 3.591428 5.097703 6.236013 19 H 5.031067 4.332429 4.065286 5.296990 6.563341 20 H 4.905899 3.906943 4.298556 5.834175 6.045802 21 H 4.541948 3.361947 3.658108 5.468752 5.907251 22 H 4.043281 2.657956 2.424455 4.725307 5.896792 11 12 13 14 15 11 H 0.000000 12 H 2.470712 0.000000 13 C 5.315132 3.293518 0.000000 14 N 6.670804 4.471139 1.446243 0.000000 15 H 6.794042 4.439565 2.038531 1.015146 0.000000 16 H 7.194578 5.014547 2.046576 1.017273 1.655120 17 C 5.666563 4.154139 1.488347 2.338234 3.197270 18 N 6.208882 5.046411 2.634815 3.312480 4.218777 19 H 6.814269 5.907712 3.646131 4.243236 5.162926 20 H 4.829462 2.788796 1.096760 2.067749 2.258902 21 H 4.811323 2.579820 2.117723 2.783657 2.820011 22 H 5.527749 3.760037 2.166387 2.808782 3.373208 16 17 18 19 20 16 H 0.000000 17 C 2.775520 0.000000 18 N 3.642664 1.146910 0.000000 19 H 4.511481 2.158415 1.011506 0.000000 20 H 2.917910 2.044749 3.089941 4.057750 0.000000 21 H 2.903595 3.403746 4.486687 5.463794 2.464207 22 H 2.520718 2.796482 3.640523 4.497839 3.069140 21 22 21 H 0.000000 22 H 1.763715 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868388 -0.887169 0.841407 2 6 0 0.539529 -0.490776 0.451304 3 6 0 1.265704 -1.249290 -0.478429 4 6 0 2.553347 -0.866888 -0.856908 5 6 0 3.133372 0.280854 -0.310502 6 6 0 2.420567 1.041860 0.618521 7 6 0 1.132122 0.658040 0.996058 8 1 0 0.587276 1.248809 1.728794 9 1 0 2.867212 1.931732 1.053094 10 1 0 4.136433 0.577528 -0.603832 11 1 0 3.103947 -1.467931 -1.575162 12 1 0 0.825837 -2.148571 -0.903329 13 6 0 -1.942841 -0.502882 -0.215294 14 7 0 -3.328454 -0.808408 0.064617 15 1 0 -3.537624 -1.772046 -0.176570 16 1 0 -3.546673 -0.657078 1.046617 17 6 0 -1.903983 0.956962 -0.502563 18 7 0 -1.913701 2.085049 -0.709273 19 1 0 -1.924306 3.079969 -0.891389 20 1 0 -1.682277 -0.960447 -1.177388 21 1 0 -0.960222 -1.973055 0.949953 22 1 0 -1.151092 -0.439667 1.800238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1067030 0.6780482 0.5922971 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.4343873067 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.000883 -0.002091 0.003707 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 508. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1741 566. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 508. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1246 1239. Error on total polarization charges = 0.00658 SCF Done: E(RB3LYP) = -458.865723281 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044018 -0.001173072 0.000418136 2 6 0.000341750 -0.000291990 0.001221751 3 6 0.000114404 0.000371568 -0.000297763 4 6 -0.000375400 -0.000000218 -0.000245924 5 6 -0.000052301 -0.000184122 0.000391585 6 6 0.000273851 0.000270758 -0.000172186 7 6 -0.000307122 -0.000098407 -0.000345261 8 1 0.000073612 0.000070467 -0.000093516 9 1 -0.000030233 -0.000033375 0.000002970 10 1 0.000015405 -0.000021744 -0.000028997 11 1 0.000042038 -0.000017079 0.000041294 12 1 -0.000143784 -0.000088912 -0.000162137 13 6 -0.000663202 0.003698315 0.000135649 14 7 -0.001952511 -0.001610203 0.002871937 15 1 0.000265425 -0.000055995 -0.000672951 16 1 -0.000426817 -0.000657049 -0.001383257 17 6 0.001562807 0.000387492 -0.000217112 18 7 -0.000448954 -0.000714624 -0.000286390 19 1 -0.000100923 -0.000260468 -0.000894931 20 1 0.001556776 0.000037706 -0.000235137 21 1 -0.000053743 0.000288488 -0.000143613 22 1 0.000264904 0.000082463 0.000095853 ------------------------------------------------------------------- Cartesian Forces: Max 0.003698315 RMS 0.000808945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002644887 RMS 0.000533775 Search for a local minimum. Step number 15 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 DE= 3.58D-05 DEPred=-2.65D-04 R=-1.35D-01 Trust test=-1.35D-01 RLast= 7.52D-01 DXMaxT set to 8.49D-01 ITU= -1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00142 0.00196 0.00324 0.01406 0.01981 Eigenvalues --- 0.02067 0.02095 0.02101 0.02110 0.02118 Eigenvalues --- 0.02129 0.02133 0.02247 0.02593 0.03563 Eigenvalues --- 0.04096 0.04332 0.05248 0.05469 0.06231 Eigenvalues --- 0.09199 0.09647 0.11651 0.13209 0.15842 Eigenvalues --- 0.15940 0.16000 0.16001 0.16003 0.16077 Eigenvalues --- 0.17245 0.18413 0.21549 0.22009 0.22053 Eigenvalues --- 0.23141 0.23475 0.24392 0.28014 0.30771 Eigenvalues --- 0.33543 0.33844 0.34071 0.34775 0.35042 Eigenvalues --- 0.35177 0.35189 0.35210 0.35359 0.38358 Eigenvalues --- 0.41533 0.41604 0.44207 0.44272 0.44811 Eigenvalues --- 0.45539 0.46008 0.46354 0.53542 1.27821 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 RFO step: Lambda=-5.48278995D-04. EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.58480 0.01632 0.39888 Iteration 1 RMS(Cart)= 0.04784439 RMS(Int)= 0.00669025 Iteration 2 RMS(Cart)= 0.00924230 RMS(Int)= 0.00012046 Iteration 3 RMS(Cart)= 0.00009892 RMS(Int)= 0.00008154 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86063 -0.00002 -0.00079 0.00089 0.00010 2.86073 R2 2.93896 0.00064 -0.00371 0.00718 0.00347 2.94243 R3 2.06954 0.00003 -0.00075 0.00129 0.00054 2.07008 R4 2.06969 -0.00004 -0.00013 -0.00059 -0.00072 2.06897 R5 2.65039 0.00029 -0.00042 0.00141 0.00099 2.65138 R6 2.65081 -0.00046 -0.00042 -0.00074 -0.00116 2.64965 R7 2.63717 -0.00026 -0.00003 -0.00067 -0.00069 2.63648 R8 2.05514 0.00020 0.00004 0.00038 0.00042 2.05557 R9 2.64042 0.00025 0.00004 0.00076 0.00081 2.64122 R10 2.05303 -0.00002 -0.00019 0.00013 -0.00006 2.05297 R11 2.63907 -0.00022 -0.00021 -0.00056 -0.00077 2.63830 R12 2.05293 0.00000 -0.00002 0.00000 -0.00002 2.05292 R13 2.63882 0.00014 -0.00010 0.00045 0.00035 2.63917 R14 2.05296 -0.00001 -0.00002 -0.00003 -0.00005 2.05290 R15 2.05517 -0.00013 0.00017 -0.00063 -0.00047 2.05471 R16 2.73300 0.00264 -0.00134 0.01062 0.00927 2.74228 R17 2.81257 -0.00143 0.00328 -0.00399 -0.00071 2.81186 R18 2.07258 0.00040 0.00039 -0.00046 -0.00007 2.07250 R19 1.91835 0.00057 -0.00207 0.00338 0.00130 1.91965 R20 1.92237 0.00008 -0.00204 0.00170 -0.00034 1.92203 R21 2.16735 -0.00152 -0.00107 0.00094 -0.00013 2.16721 R22 1.91147 -0.00093 -0.00640 0.00621 -0.00019 1.91128 A1 1.98532 -0.00038 0.00308 -0.00520 -0.00213 1.98319 A2 1.94247 0.00007 -0.00108 -0.00019 -0.00127 1.94120 A3 1.93766 -0.00000 0.00001 -0.00244 -0.00243 1.93523 A4 1.82804 -0.00011 -0.00478 0.00556 0.00077 1.82881 A5 1.89182 0.00034 -0.00039 0.00223 0.00184 1.89367 A6 1.87205 0.00010 0.00298 0.00081 0.00379 1.87584 A7 2.10687 -0.00088 -0.00016 -0.00360 -0.00375 2.10312 A8 2.10283 0.00068 -0.00096 0.00387 0.00291 2.10574 A9 2.07330 0.00020 0.00100 -0.00005 0.00095 2.07425 A10 2.10520 -0.00012 -0.00031 -0.00059 -0.00091 2.10429 A11 2.09069 -0.00004 -0.00126 0.00172 0.00046 2.09115 A12 2.08727 0.00016 0.00156 -0.00113 0.00042 2.08769 A13 2.09677 -0.00006 -0.00039 0.00044 0.00006 2.09683 A14 2.08901 0.00009 0.00088 -0.00065 0.00023 2.08924 A15 2.09740 -0.00003 -0.00050 0.00021 -0.00029 2.09711 A16 2.08965 0.00006 0.00030 0.00008 0.00038 2.09002 A17 2.09673 -0.00005 0.00000 -0.00037 -0.00036 2.09637 A18 2.09680 -0.00002 -0.00031 0.00029 -0.00002 2.09678 A19 2.09558 0.00000 0.00021 -0.00042 -0.00021 2.09537 A20 2.09742 0.00004 0.00027 0.00024 0.00052 2.09794 A21 2.09018 -0.00005 -0.00048 0.00017 -0.00031 2.08986 A22 2.10587 -0.00009 -0.00083 0.00055 -0.00026 2.10560 A23 2.08850 0.00006 0.00212 -0.00202 0.00012 2.08862 A24 2.08875 0.00002 -0.00142 0.00157 0.00016 2.08891 A25 2.06940 -0.00143 -0.01814 -0.00357 -0.02177 2.04763 A26 1.93421 -0.00056 0.00403 -0.01763 -0.01356 1.92065 A27 1.90583 -0.00043 -0.00497 -0.00138 -0.00639 1.89945 A28 1.84375 0.00120 -0.00415 0.00652 0.00210 1.84585 A29 1.88521 0.00153 0.02356 0.01031 0.03386 1.91907 A30 1.80667 -0.00006 0.00253 0.00794 0.01031 1.81698 A31 1.93046 -0.00109 0.01041 -0.01643 -0.00577 1.92469 A32 1.94006 0.00108 0.00813 -0.00634 0.00204 1.94209 A33 1.90325 -0.00053 0.00939 -0.01843 -0.00858 1.89467 A34 3.17750 0.00120 0.01200 -0.00135 0.01066 3.18816 A35 3.14360 0.00008 -0.00718 0.01117 0.00399 3.14759 A36 3.15217 0.00016 -0.01070 0.01809 0.00738 3.15955 A37 3.14182 -0.00030 -0.02610 0.03110 0.00500 3.14682 D1 -1.35983 0.00018 -0.03927 0.07124 0.03197 -1.32786 D2 1.76089 0.00018 -0.04442 0.08366 0.03923 1.80012 D3 0.70007 -0.00016 -0.04410 0.07473 0.03064 0.73070 D4 -2.46239 -0.00016 -0.04925 0.08715 0.03789 -2.42450 D5 2.78403 0.00001 -0.04105 0.07401 0.03297 2.81700 D6 -0.37843 0.00001 -0.04620 0.08642 0.04022 -0.33821 D7 -3.11940 0.00007 0.02320 -0.00274 0.02035 -3.09906 D8 -0.98355 0.00010 0.00704 -0.01213 -0.00500 -0.98855 D9 0.99566 -0.00053 0.00943 -0.01298 -0.00352 0.99214 D10 1.03906 0.00027 0.02601 -0.00326 0.02263 1.06169 D11 -3.10827 0.00030 0.00985 -0.01266 -0.00272 -3.11099 D12 -1.12906 -0.00033 0.01223 -0.01350 -0.00124 -1.13030 D13 -0.95508 0.00005 0.02508 -0.00785 0.01711 -0.93797 D14 1.18078 0.00008 0.00892 -0.01725 -0.00824 1.17254 D15 -3.12320 -0.00054 0.01130 -0.01809 -0.00676 -3.12996 D16 3.11887 0.00000 -0.00566 0.01344 0.00778 3.12665 D17 -0.03139 -0.00005 -0.00754 0.01291 0.00537 -0.02602 D18 -0.00220 0.00000 -0.00056 0.00119 0.00063 -0.00157 D19 3.13073 -0.00005 -0.00244 0.00066 -0.00178 3.12895 D20 -3.11911 0.00003 0.00703 -0.01491 -0.00788 -3.12699 D21 0.03559 0.00002 0.01387 -0.02359 -0.00974 0.02585 D22 0.00201 0.00001 0.00196 -0.00277 -0.00081 0.00121 D23 -3.12647 -0.00000 0.00880 -0.01146 -0.00267 -3.12914 D24 -0.00022 -0.00000 -0.00183 0.00221 0.00038 0.00016 D25 3.13706 -0.00003 -0.00305 0.00261 -0.00043 3.13662 D26 -3.13317 0.00005 0.00007 0.00272 0.00279 -3.13038 D27 0.00411 0.00002 -0.00115 0.00313 0.00197 0.00608 D28 0.00287 -0.00000 0.00282 -0.00404 -0.00123 0.00164 D29 3.13970 -0.00002 0.00182 -0.00382 -0.00201 3.13769 D30 -3.13439 0.00002 0.00404 -0.00445 -0.00041 -3.13480 D31 0.00244 0.00000 0.00304 -0.00423 -0.00119 0.00125 D32 -0.00305 0.00001 -0.00142 0.00247 0.00105 -0.00200 D33 3.13419 -0.00001 -0.00095 0.00048 -0.00048 3.13371 D34 -3.13988 0.00003 -0.00042 0.00225 0.00183 -3.13805 D35 -0.00264 0.00001 0.00005 0.00026 0.00030 -0.00234 D36 0.00060 -0.00002 -0.00098 0.00096 -0.00003 0.00058 D37 3.12909 -0.00000 -0.00776 0.00962 0.00183 3.13092 D38 -3.13666 0.00000 -0.00145 0.00294 0.00149 -3.13517 D39 -0.00818 0.00002 -0.00823 0.01160 0.00336 -0.00482 D40 -1.44997 -0.00017 -0.18919 -0.03411 -0.22330 -1.67327 D41 0.66697 -0.00085 -0.16348 -0.07294 -0.23668 0.43030 D42 2.65259 0.00059 -0.17873 -0.01337 -0.19182 2.46077 D43 -1.51365 -0.00009 -0.15303 -0.05221 -0.20520 -1.71885 D44 0.72825 -0.00052 -0.18977 -0.02961 -0.21928 0.50897 D45 2.84519 -0.00120 -0.16406 -0.06844 -0.23266 2.61254 Item Value Threshold Converged? Maximum Force 0.002645 0.000450 NO RMS Force 0.000534 0.000300 NO Maximum Displacement 0.286489 0.001800 NO RMS Displacement 0.050363 0.001200 NO Predicted change in Energy=-3.276041D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024579 0.036146 -0.403409 2 6 0 1.374430 0.596224 -0.259266 3 6 0 1.954577 1.339253 -1.298439 4 6 0 3.236939 1.871141 -1.160156 5 6 0 3.957779 1.667263 0.019810 6 6 0 3.390515 0.927540 1.059131 7 6 0 2.106584 0.396001 0.919648 8 1 0 1.674528 -0.187572 1.728970 9 1 0 3.947079 0.758349 1.976609 10 1 0 4.957691 2.078542 0.125619 11 1 0 3.674457 2.440347 -1.975518 12 1 0 1.405313 1.494231 -2.224458 13 6 0 -1.144830 1.104606 -0.236411 14 7 0 -2.519456 0.644734 -0.305415 15 1 0 -2.885620 0.769308 -1.244738 16 1 0 -2.592390 -0.338956 -0.057395 17 6 0 -1.011025 1.782135 1.081583 18 7 0 -0.956425 2.280843 2.112869 19 1 0 -0.913970 2.715948 3.024910 20 1 0 -0.981208 1.906183 -0.966822 21 1 0 -0.183443 -0.381420 -1.403604 22 1 0 -0.199856 -0.766912 0.319831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513834 0.000000 3 C 2.533027 1.403048 0.000000 4 C 3.818033 2.430217 1.395163 0.000000 5 C 4.324215 2.810462 2.420369 1.397675 0.000000 6 C 3.820533 2.431571 2.790978 2.416444 1.396126 7 C 2.534133 1.402132 2.415106 2.789144 2.419243 8 H 2.735700 2.158118 3.402179 3.876400 3.402187 9 H 4.686164 3.412322 3.877300 3.403219 2.157615 10 H 5.410570 3.896814 3.404876 2.158060 1.086356 11 H 4.683436 3.411221 2.151471 1.086385 2.158533 12 H 2.736205 2.160868 1.087759 2.151663 3.403198 13 C 1.557066 2.570145 3.284705 4.543212 5.139927 14 N 2.569901 3.894462 4.635237 5.947330 6.565509 15 H 3.070980 4.375974 4.873934 6.221489 7.016945 16 H 2.618029 4.080560 5.003147 6.331009 6.850955 17 C 2.495347 2.982392 3.828243 4.804010 5.082280 18 N 3.498379 3.727982 4.582307 5.335246 5.376502 19 H 4.441365 4.529439 5.367978 5.954706 5.819305 20 H 2.174767 2.786694 3.008357 4.222721 5.042234 21 H 1.095440 2.166164 2.746434 4.102719 4.834555 22 H 1.094852 2.161451 3.419987 4.578345 4.827126 6 7 8 9 10 6 C 0.000000 7 C 1.396591 0.000000 8 H 2.153316 1.087305 0.000000 9 H 1.086350 2.153110 2.473980 0.000000 10 H 2.156917 3.404444 4.299438 2.488054 0.000000 11 H 3.402690 3.875507 4.962751 4.303806 2.488448 12 H 3.878675 3.403423 4.304710 4.964983 4.299264 13 C 4.720077 3.522823 3.671678 5.562813 6.190346 14 N 6.072044 4.791961 4.735077 6.858324 7.625570 15 H 6.687505 5.453992 5.527523 7.554004 8.069046 16 H 6.216573 4.855422 4.628240 6.935842 7.929786 17 C 4.483792 3.415710 3.392795 5.141207 6.052049 18 N 4.673080 3.789251 3.627997 5.136234 6.242344 19 H 5.058783 4.351784 4.100026 5.344242 6.579406 20 H 4.916726 3.920954 4.324817 5.854001 6.040999 21 H 4.533388 3.353521 3.647280 5.457666 5.900948 22 H 4.038378 2.651757 2.415496 4.718941 5.893608 11 12 13 14 15 11 H 0.000000 12 H 2.471056 0.000000 13 C 5.294735 3.256895 0.000000 14 N 6.661683 4.450638 1.451151 0.000000 15 H 6.808893 4.460658 2.039485 1.015835 0.000000 16 H 7.118783 4.902893 2.052156 1.017093 1.650459 17 C 5.633192 4.105056 1.487971 2.343674 3.154630 18 N 6.179435 5.000897 2.634036 3.311800 4.156929 19 H 6.792194 5.867497 3.644987 4.237756 5.089862 20 H 4.793539 2.728889 1.096722 2.096406 2.235287 21 H 4.813817 2.591526 2.120112 2.777763 2.941288 22 H 5.528601 3.763341 2.169092 2.786435 3.467157 16 17 18 19 20 16 H 0.000000 17 C 2.880453 0.000000 18 N 3.774887 1.146840 0.000000 19 H 4.652970 2.158228 1.011403 0.000000 20 H 2.909228 2.052374 3.102496 4.073593 0.000000 21 H 2.759911 3.397354 4.477804 5.453356 2.461774 22 H 2.459606 2.781349 3.616102 4.467407 3.067804 21 22 21 H 0.000000 22 H 1.766098 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.873352 -0.868590 0.847180 2 6 0 0.534874 -0.478960 0.451225 3 6 0 1.244416 -1.236274 -0.493004 4 6 0 2.535657 -0.868255 -0.872132 5 6 0 3.136040 0.262782 -0.311962 6 6 0 2.439472 1.022056 0.630093 7 6 0 1.146797 0.652864 1.008451 8 1 0 0.613599 1.242787 1.750018 9 1 0 2.901830 1.898348 1.075617 10 1 0 4.142872 0.546880 -0.604787 11 1 0 3.074065 -1.467437 -1.601055 12 1 0 0.789329 -2.124053 -0.926552 13 6 0 -1.945743 -0.502737 -0.220802 14 7 0 -3.331129 -0.791566 0.100326 15 1 0 -3.604535 -1.687047 -0.293734 16 1 0 -3.478115 -0.822176 1.106277 17 6 0 -1.894772 0.954708 -0.516287 18 7 0 -1.906382 2.083068 -0.721012 19 1 0 -1.922766 3.078944 -0.896790 20 1 0 -1.675015 -0.977818 -1.171488 21 1 0 -0.963915 -1.952866 0.974195 22 1 0 -1.155108 -0.401638 1.796531 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1110055 0.6765172 0.5943315 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.5184813323 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.000626 -0.001050 0.001996 Ang= -0.27 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9261147. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1729. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1740 518. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 515. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1750 563. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -458.865909086 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035277 0.000112072 -0.000314450 2 6 0.000398913 -0.000282992 0.000330393 3 6 0.000301849 0.000123920 -0.000025490 4 6 -0.000186537 0.000092932 -0.000147096 5 6 -0.000015979 -0.000066935 0.000118017 6 6 0.000168861 0.000089863 -0.000143741 7 6 -0.000359313 0.000060603 -0.000200353 8 1 -0.000008665 -0.000074415 -0.000033270 9 1 -0.000024405 0.000036586 0.000021021 10 1 -0.000003465 0.000033433 -0.000014862 11 1 0.000058820 -0.000009556 0.000027489 12 1 -0.000037355 -0.000072324 -0.000031687 13 6 -0.000391465 -0.000805437 0.000261728 14 7 0.000415731 0.000608274 -0.001571286 15 1 -0.000135578 0.000062639 0.000311174 16 1 0.000355560 0.000227673 0.000613147 17 6 0.000763857 0.000291992 0.000628569 18 7 -0.000423009 -0.000180335 0.000631541 19 1 -0.000010751 -0.000210186 -0.001025387 20 1 -0.000620137 -0.000212354 0.000257362 21 1 -0.000209299 0.000204889 0.000161907 22 1 -0.000072908 -0.000030344 0.000145273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571286 RMS 0.000366497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001019589 RMS 0.000235855 Search for a local minimum. Step number 16 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 DE= -1.86D-04 DEPred=-3.28D-04 R= 5.67D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 1.4270D+00 1.6397D+00 Trust test= 5.67D-01 RLast= 5.47D-01 DXMaxT set to 1.43D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00182 0.00239 0.00315 0.01415 0.01981 Eigenvalues --- 0.02080 0.02096 0.02101 0.02117 0.02128 Eigenvalues --- 0.02132 0.02135 0.02270 0.02834 0.03552 Eigenvalues --- 0.04175 0.04389 0.05265 0.05475 0.06491 Eigenvalues --- 0.09317 0.09845 0.11433 0.13180 0.15764 Eigenvalues --- 0.15899 0.16000 0.16001 0.16006 0.16050 Eigenvalues --- 0.17156 0.18403 0.21464 0.22010 0.22064 Eigenvalues --- 0.23116 0.23457 0.24338 0.27953 0.30795 Eigenvalues --- 0.33523 0.33870 0.34098 0.34838 0.35043 Eigenvalues --- 0.35177 0.35189 0.35210 0.35359 0.38193 Eigenvalues --- 0.41532 0.41605 0.44206 0.44226 0.44836 Eigenvalues --- 0.45539 0.46018 0.46353 0.53369 1.28038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 RFO step: Lambda=-9.30679362D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60456 0.26066 0.20857 -0.07379 Iteration 1 RMS(Cart)= 0.02475219 RMS(Int)= 0.00024323 Iteration 2 RMS(Cart)= 0.00034851 RMS(Int)= 0.00001720 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86073 0.00024 0.00008 0.00009 0.00018 2.86091 R2 2.94243 -0.00010 -0.00078 0.00011 -0.00067 2.94176 R3 2.07008 -0.00020 -0.00021 -0.00027 -0.00048 2.06960 R4 2.06897 0.00013 0.00030 0.00007 0.00037 2.06934 R5 2.65138 0.00020 -0.00029 0.00040 0.00011 2.65148 R6 2.64965 -0.00036 0.00034 -0.00074 -0.00040 2.64925 R7 2.63648 -0.00011 0.00014 -0.00025 -0.00011 2.63637 R8 2.05557 0.00003 -0.00013 0.00017 0.00004 2.05561 R9 2.64122 0.00003 -0.00019 0.00022 0.00002 2.64125 R10 2.05297 -0.00000 0.00004 -0.00005 -0.00001 2.05296 R11 2.63830 -0.00006 0.00022 -0.00024 -0.00002 2.63827 R12 2.05292 0.00001 0.00001 0.00001 0.00003 2.05294 R13 2.63917 0.00017 0.00002 0.00024 0.00026 2.63944 R14 2.05290 0.00000 0.00002 -0.00000 0.00002 2.05292 R15 2.05471 0.00002 0.00012 -0.00003 0.00009 2.05480 R16 2.74228 -0.00086 -0.00319 0.00006 -0.00313 2.73915 R17 2.81186 0.00018 0.00023 0.00011 0.00034 2.81220 R18 2.07250 -0.00042 0.00020 -0.00075 -0.00055 2.07196 R19 1.91965 -0.00023 -0.00038 -0.00018 -0.00056 1.91909 R20 1.92203 -0.00010 0.00019 -0.00046 -0.00026 1.92176 R21 2.16721 -0.00055 0.00013 -0.00042 -0.00028 2.16693 R22 1.91128 -0.00102 0.00060 -0.00189 -0.00129 1.90998 A1 1.98319 0.00009 0.00014 -0.00090 -0.00076 1.98243 A2 1.94120 0.00011 0.00028 0.00094 0.00122 1.94242 A3 1.93523 0.00003 0.00163 -0.00079 0.00083 1.93606 A4 1.82881 -0.00019 -0.00051 -0.00085 -0.00136 1.82745 A5 1.89367 -0.00012 -0.00040 0.00003 -0.00036 1.89330 A6 1.87584 0.00006 -0.00138 0.00172 0.00034 1.87618 A7 2.10312 -0.00001 0.00062 -0.00089 -0.00027 2.10285 A8 2.10574 -0.00001 -0.00035 0.00050 0.00014 2.10588 A9 2.07425 0.00001 -0.00031 0.00036 0.00006 2.07431 A10 2.10429 0.00007 0.00034 -0.00006 0.00027 2.10456 A11 2.09115 -0.00009 -0.00038 -0.00043 -0.00082 2.09033 A12 2.08769 0.00002 0.00006 0.00049 0.00055 2.08824 A13 2.09683 -0.00009 -0.00005 -0.00026 -0.00031 2.09653 A14 2.08924 0.00011 -0.00006 0.00054 0.00048 2.08972 A15 2.09711 -0.00002 0.00011 -0.00029 -0.00017 2.09693 A16 2.09002 0.00000 -0.00009 0.00014 0.00005 2.09007 A17 2.09637 -0.00002 0.00007 -0.00015 -0.00008 2.09628 A18 2.09678 0.00002 0.00002 0.00001 0.00004 2.09682 A19 2.09537 0.00005 0.00004 0.00013 0.00017 2.09553 A20 2.09794 -0.00002 -0.00021 0.00012 -0.00009 2.09785 A21 2.08986 -0.00004 0.00017 -0.00024 -0.00007 2.08979 A22 2.10560 -0.00005 0.00007 -0.00031 -0.00024 2.10536 A23 2.08862 -0.00001 -0.00016 0.00029 0.00012 2.08874 A24 2.08891 0.00006 0.00010 0.00002 0.00011 2.08902 A25 2.04763 0.00044 0.00614 -0.00098 0.00518 2.05281 A26 1.92065 -0.00014 0.00362 -0.00067 0.00298 1.92363 A27 1.89945 0.00025 0.00256 -0.00128 0.00125 1.90070 A28 1.84585 -0.00005 -0.00004 -0.00005 0.00001 1.84586 A29 1.91907 -0.00063 -0.01012 0.00211 -0.00801 1.91106 A30 1.81698 0.00008 -0.00355 0.00118 -0.00233 1.81465 A31 1.92469 0.00052 0.00328 -0.00047 0.00278 1.92747 A32 1.94209 -0.00067 -0.00169 0.00151 -0.00022 1.94187 A33 1.89467 0.00031 0.00306 0.00120 0.00420 1.89887 A34 3.18816 0.00081 0.00220 0.00639 0.00858 3.19674 A35 3.14759 -0.00008 -0.00317 -0.00195 -0.00512 3.14247 A36 3.15955 -0.00026 -0.00142 0.00027 -0.00115 3.15840 A37 3.14682 -0.00046 -0.00084 -0.01247 -0.01331 3.13350 D1 -1.32786 -0.00001 -0.02133 -0.00281 -0.02414 -1.35200 D2 1.80012 -0.00009 -0.02405 -0.00538 -0.02943 1.77069 D3 0.73070 -0.00011 -0.02169 -0.00384 -0.02554 0.70517 D4 -2.42450 -0.00019 -0.02440 -0.00642 -0.03082 -2.45532 D5 2.81700 0.00006 -0.02216 -0.00159 -0.02374 2.79325 D6 -0.33821 -0.00002 -0.02487 -0.00416 -0.02903 -0.36724 D7 -3.09906 -0.00017 -0.00333 -0.01406 -0.01737 -3.11643 D8 -0.98855 -0.00003 0.00439 -0.01541 -0.01104 -0.99959 D9 0.99214 0.00013 0.00352 -0.01506 -0.01154 0.98060 D10 1.06169 -0.00022 -0.00342 -0.01413 -0.01752 1.04416 D11 -3.11099 -0.00009 0.00430 -0.01547 -0.01120 -3.12218 D12 -1.13030 0.00007 0.00343 -0.01513 -0.01170 -1.14200 D13 -0.93797 -0.00016 -0.00142 -0.01569 -0.01709 -0.95506 D14 1.17254 -0.00002 0.00630 -0.01704 -0.01077 1.16178 D15 -3.12996 0.00014 0.00542 -0.01669 -0.01126 -3.14122 D16 3.12665 -0.00012 -0.00318 -0.00256 -0.00574 3.12091 D17 -0.02602 -0.00010 -0.00183 -0.00355 -0.00538 -0.03140 D18 -0.00157 -0.00004 -0.00052 -0.00003 -0.00055 -0.00212 D19 3.12895 -0.00002 0.00083 -0.00102 -0.00019 3.12876 D20 -3.12699 0.00012 0.00321 0.00274 0.00595 -3.12104 D21 0.02585 0.00009 0.00356 0.00262 0.00618 0.03203 D22 0.00121 0.00004 0.00055 0.00020 0.00075 0.00195 D23 -3.12914 0.00001 0.00090 0.00008 0.00098 -3.12816 D24 0.00016 0.00001 0.00016 -0.00046 -0.00030 -0.00014 D25 3.13662 0.00001 0.00039 -0.00065 -0.00026 3.13636 D26 -3.13038 -0.00000 -0.00118 0.00053 -0.00065 -3.13103 D27 0.00608 -0.00001 -0.00095 0.00034 -0.00061 0.00547 D28 0.00164 0.00002 0.00017 0.00079 0.00096 0.00260 D29 3.13769 0.00002 0.00038 0.00084 0.00123 3.13892 D30 -3.13480 0.00002 -0.00006 0.00098 0.00092 -3.13388 D31 0.00125 0.00002 0.00015 0.00104 0.00118 0.00243 D32 -0.00200 -0.00002 -0.00014 -0.00062 -0.00076 -0.00277 D33 3.13371 0.00002 -0.00004 0.00074 0.00071 3.13442 D34 -3.13805 -0.00002 -0.00035 -0.00068 -0.00103 -3.13908 D35 -0.00234 0.00001 -0.00025 0.00069 0.00044 -0.00190 D36 0.00058 -0.00001 -0.00023 0.00013 -0.00010 0.00048 D37 3.13092 0.00001 -0.00059 0.00025 -0.00033 3.13059 D38 -3.13517 -0.00005 -0.00033 -0.00123 -0.00156 -3.13672 D39 -0.00482 -0.00002 -0.00068 -0.00111 -0.00179 -0.00661 D40 -1.67327 -0.00004 0.05733 -0.00221 0.05510 -1.61817 D41 0.43030 0.00025 0.06213 -0.00002 0.06212 0.49242 D42 2.46077 -0.00011 0.04831 -0.00062 0.04765 2.50841 D43 -1.71885 0.00018 0.05311 0.00157 0.05467 -1.66418 D44 0.50897 0.00010 0.05678 -0.00290 0.05389 0.56286 D45 2.61254 0.00039 0.06157 -0.00071 0.06091 2.67345 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.070804 0.001800 NO RMS Displacement 0.024793 0.001200 NO Predicted change in Energy=-4.758828D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023765 0.038770 -0.410089 2 6 0 1.377111 0.594689 -0.266993 3 6 0 1.964703 1.321762 -1.313320 4 6 0 3.245969 1.855969 -1.174410 5 6 0 3.958175 1.670598 0.013836 6 6 0 3.383824 0.946198 1.060020 7 6 0 2.100903 0.412092 0.919670 8 1 0 1.663476 -0.159828 1.734472 9 1 0 3.933542 0.792031 1.984260 10 1 0 4.956867 2.084561 0.120841 11 1 0 3.689592 2.412456 -1.995230 12 1 0 1.421251 1.462264 -2.245086 13 6 0 -1.139986 1.108425 -0.227785 14 7 0 -2.516981 0.664312 -0.315452 15 1 0 -2.861816 0.763715 -1.265468 16 1 0 -2.609413 -0.308361 -0.033393 17 6 0 -1.010890 1.764985 1.101448 18 7 0 -0.970027 2.246894 2.141155 19 1 0 -0.935464 2.678480 3.054443 20 1 0 -0.971883 1.922603 -0.942642 21 1 0 -0.189667 -0.367964 -1.413321 22 1 0 -0.198432 -0.770716 0.306397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513927 0.000000 3 C 2.532963 1.403104 0.000000 4 C 3.818058 2.430405 1.395104 0.000000 5 C 4.324168 2.810399 2.420116 1.397687 0.000000 6 C 3.820512 2.431342 2.790645 2.416478 1.396115 7 C 2.534136 1.401922 2.415014 2.789467 2.419469 8 H 2.735940 2.158046 3.402188 3.876766 3.402454 9 H 4.686213 3.412100 3.876981 3.403222 2.157559 10 H 5.410531 3.896766 3.404662 2.158031 1.086370 11 H 4.683597 3.411546 2.151710 1.086381 2.158433 12 H 2.735255 2.160437 1.087781 2.151963 3.403250 13 C 1.556710 2.569288 3.295905 4.548794 5.134751 14 N 2.572233 3.895015 4.638262 5.947222 6.561150 15 H 3.051516 4.358213 4.858909 6.205349 6.997952 16 H 2.635901 4.094196 5.021758 6.346002 6.859426 17 C 2.497795 2.990781 3.857682 4.827905 5.087575 18 N 3.504294 3.746734 4.626220 5.377771 5.398591 19 H 4.449972 4.552156 5.415627 6.003675 5.848831 20 H 2.175170 2.781659 3.020257 4.224741 5.028303 21 H 1.095185 2.166924 2.739796 4.099580 4.837055 22 H 1.095047 2.162277 3.417763 4.577791 4.829388 6 7 8 9 10 6 C 0.000000 7 C 1.396729 0.000000 8 H 2.153550 1.087354 0.000000 9 H 1.086360 2.153200 2.474192 0.000000 10 H 2.156940 3.404674 4.299710 2.488003 0.000000 11 H 3.402640 3.875826 4.963110 4.303676 2.488223 12 H 3.878369 3.403008 4.304270 4.964694 4.299469 13 C 4.706338 3.507834 3.649428 5.543820 6.184334 14 N 6.065549 4.786857 4.728384 6.849397 7.620095 15 H 6.667025 5.433880 5.507344 7.532491 8.049738 16 H 6.219997 4.859471 4.626553 6.934843 7.937156 17 C 4.470531 3.398033 3.355274 5.115996 6.056224 18 N 4.670834 3.780098 3.590688 5.117249 6.263872 19 H 5.063080 4.348943 4.068515 5.330216 6.608958 20 H 4.892464 3.897674 4.295180 5.823070 6.025554 21 H 4.540295 3.361256 3.658696 5.467175 5.903841 22 H 4.043304 2.657458 2.424724 4.725528 5.896113 11 12 13 14 15 11 H 0.000000 12 H 2.471975 0.000000 13 C 5.305580 3.279427 0.000000 14 N 6.663273 4.457565 1.449495 0.000000 15 H 6.794987 4.448852 2.039683 1.015541 0.000000 16 H 7.136463 4.926759 2.050436 1.016954 1.652593 17 C 5.665965 4.148041 1.488152 2.342519 3.167137 18 N 6.232908 5.056972 2.633795 3.306440 4.169384 19 H 6.852818 5.926069 3.644163 4.232524 5.102821 20 H 4.803878 2.763217 1.096432 2.089016 2.240331 21 H 4.808118 2.576165 2.118567 2.772599 2.905674 22 H 5.526916 3.757611 2.168651 2.796725 3.452369 16 17 18 19 20 16 H 0.000000 17 C 2.853402 0.000000 18 N 3.734377 1.146690 0.000000 19 H 4.610646 2.157395 1.010720 0.000000 20 H 2.912977 2.050528 3.100802 4.068090 0.000000 21 H 2.786203 3.398227 4.481155 5.458750 2.465786 22 H 2.478317 2.778844 3.614923 4.471233 3.067946 21 22 21 H 0.000000 22 H 1.766271 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.867934 -0.871604 0.847928 2 6 0 0.540291 -0.478947 0.454612 3 6 0 1.263224 -1.250874 -0.467450 4 6 0 2.551809 -0.877327 -0.849978 5 6 0 3.135991 0.274451 -0.315501 6 6 0 2.426375 1.047980 0.604953 7 6 0 1.136289 0.672942 0.986893 8 1 0 0.593044 1.274165 1.711981 9 1 0 2.876009 1.940928 1.029982 10 1 0 4.140380 0.563763 -0.611646 11 1 0 3.100971 -1.487859 -1.561242 12 1 0 0.819815 -2.154118 -0.880737 13 6 0 -1.938149 -0.506591 -0.222003 14 7 0 -3.322017 -0.814987 0.079389 15 1 0 -3.568437 -1.730784 -0.283814 16 1 0 -3.492544 -0.803317 1.081875 17 6 0 -1.902405 0.953410 -0.507865 18 7 0 -1.935877 2.082440 -0.705516 19 1 0 -1.966164 3.076233 -0.887214 20 1 0 -1.659331 -0.969993 -1.175775 21 1 0 -0.958254 -1.955885 0.972854 22 1 0 -1.153184 -0.405934 1.797092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1085799 0.6777577 0.5915972 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.4239332282 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003013 0.000406 -0.002801 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9398700. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1239 117. Iteration 1 A^-1*A deviation from unit magnitude is 9.44D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1338 1333. Error on total polarization charges = 0.00654 SCF Done: E(RB3LYP) = -458.865960533 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111036 -0.000091789 -0.000030078 2 6 0.000109317 -0.000119177 0.000191636 3 6 0.000132632 0.000094968 -0.000078922 4 6 -0.000150812 0.000014316 -0.000106575 5 6 0.000000686 -0.000071407 0.000139694 6 6 0.000095237 0.000137500 -0.000049468 7 6 -0.000168327 0.000034792 -0.000103550 8 1 0.000063938 -0.000062988 -0.000013570 9 1 -0.000004045 -0.000012005 -0.000003102 10 1 0.000002629 -0.000002272 -0.000011506 11 1 0.000021944 -0.000000316 0.000012803 12 1 -0.000028722 -0.000031969 -0.000005735 13 6 -0.000048720 0.000014280 0.000137609 14 7 -0.000028156 0.000249520 -0.000129624 15 1 0.000029747 -0.000001245 -0.000023245 16 1 0.000086840 -0.000048038 0.000103632 17 6 -0.000014885 0.000108690 0.000150654 18 7 -0.000091058 -0.000039961 0.000150424 19 1 0.000068561 -0.000125531 -0.000353091 20 1 -0.000142495 -0.000065179 -0.000019212 21 1 -0.000026424 0.000103680 0.000047870 22 1 -0.000018923 -0.000085868 -0.000006644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353091 RMS 0.000098494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000372986 RMS 0.000071130 Search for a local minimum. Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -5.14D-05 DEPred=-4.76D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-01 DXNew= 2.4000D+00 4.7876D-01 Trust test= 1.08D+00 RLast= 1.60D-01 DXMaxT set to 1.43D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00252 0.00306 0.01408 0.01980 Eigenvalues --- 0.02079 0.02095 0.02101 0.02117 0.02128 Eigenvalues --- 0.02133 0.02148 0.02272 0.02774 0.03515 Eigenvalues --- 0.04169 0.04394 0.05253 0.05472 0.06599 Eigenvalues --- 0.09301 0.10179 0.11430 0.13155 0.15756 Eigenvalues --- 0.15906 0.15998 0.16000 0.16003 0.16080 Eigenvalues --- 0.17102 0.18446 0.21390 0.22008 0.22085 Eigenvalues --- 0.23034 0.23450 0.24313 0.27975 0.30776 Eigenvalues --- 0.33513 0.33835 0.34068 0.34872 0.35043 Eigenvalues --- 0.35177 0.35189 0.35210 0.35358 0.37994 Eigenvalues --- 0.41527 0.41606 0.44200 0.44289 0.44743 Eigenvalues --- 0.45539 0.46034 0.46292 0.52539 1.27615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 RFO step: Lambda=-7.36654382D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86191 0.03196 0.09307 0.01915 -0.00608 Iteration 1 RMS(Cart)= 0.00385125 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00002085 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86091 0.00006 -0.00002 0.00018 0.00016 2.86106 R2 2.94176 0.00018 -0.00023 0.00086 0.00064 2.94239 R3 2.06960 -0.00008 0.00001 -0.00019 -0.00018 2.06942 R4 2.06934 0.00006 0.00003 0.00015 0.00017 2.06951 R5 2.65148 0.00011 -0.00011 0.00033 0.00022 2.65170 R6 2.64925 -0.00011 0.00017 -0.00038 -0.00021 2.64904 R7 2.63637 -0.00008 0.00008 -0.00023 -0.00016 2.63621 R8 2.05561 0.00001 -0.00005 0.00009 0.00004 2.05565 R9 2.64125 0.00009 -0.00008 0.00025 0.00017 2.64142 R10 2.05296 -0.00000 0.00001 -0.00001 -0.00000 2.05296 R11 2.63827 -0.00009 0.00008 -0.00025 -0.00017 2.63810 R12 2.05294 0.00000 -0.00000 0.00001 0.00000 2.05295 R13 2.63944 0.00007 -0.00006 0.00021 0.00015 2.63959 R14 2.05292 0.00000 0.00000 -0.00000 0.00000 2.05292 R15 2.05480 0.00000 0.00003 -0.00004 -0.00001 2.05480 R16 2.73915 -0.00014 -0.00051 0.00016 -0.00036 2.73879 R17 2.81220 -0.00008 0.00003 -0.00038 -0.00035 2.81185 R18 2.07196 -0.00005 0.00010 -0.00019 -0.00009 2.07187 R19 1.91909 0.00002 -0.00005 0.00015 0.00009 1.91919 R20 1.92176 0.00006 0.00007 0.00008 0.00016 1.92192 R21 2.16693 -0.00026 0.00006 -0.00020 -0.00015 2.16678 R22 1.90998 -0.00037 0.00024 -0.00069 -0.00046 1.90953 A1 1.98243 -0.00004 0.00027 -0.00067 -0.00040 1.98204 A2 1.94242 0.00003 -0.00006 -0.00012 -0.00017 1.94225 A3 1.93606 0.00002 0.00020 0.00041 0.00061 1.93667 A4 1.82745 -0.00007 0.00008 -0.00092 -0.00084 1.82661 A5 1.89330 0.00005 -0.00012 0.00086 0.00075 1.89405 A6 1.87618 -0.00000 -0.00043 0.00044 0.00000 1.87619 A7 2.10285 -0.00009 0.00036 -0.00080 -0.00044 2.10241 A8 2.10588 0.00009 -0.00026 0.00066 0.00040 2.10628 A9 2.07431 0.00001 -0.00010 0.00012 0.00002 2.07432 A10 2.10456 0.00000 0.00006 -0.00003 0.00003 2.10459 A11 2.09033 -0.00004 0.00004 -0.00028 -0.00024 2.09009 A12 2.08824 0.00004 -0.00010 0.00031 0.00021 2.08845 A13 2.09653 -0.00002 0.00003 -0.00011 -0.00008 2.09645 A14 2.08972 0.00004 -0.00009 0.00029 0.00020 2.08992 A15 2.09693 -0.00002 0.00005 -0.00018 -0.00013 2.09681 A16 2.09007 0.00001 -0.00004 0.00008 0.00004 2.09011 A17 2.09628 -0.00001 0.00004 -0.00008 -0.00004 2.09624 A18 2.09682 -0.00000 -0.00000 0.00000 0.00000 2.09682 A19 2.09553 0.00001 -0.00000 0.00003 0.00003 2.09556 A20 2.09785 0.00001 -0.00004 0.00009 0.00004 2.09789 A21 2.08979 -0.00002 0.00005 -0.00012 -0.00008 2.08972 A22 2.10536 -0.00001 0.00006 -0.00010 -0.00004 2.10532 A23 2.08874 0.00004 -0.00004 0.00023 0.00019 2.08894 A24 2.08902 -0.00003 -0.00002 -0.00014 -0.00016 2.08886 A25 2.05281 0.00013 0.00134 0.00003 0.00137 2.05418 A26 1.92363 -0.00002 0.00087 -0.00046 0.00043 1.92405 A27 1.90070 0.00002 0.00050 -0.00053 -0.00004 1.90066 A28 1.84586 -0.00003 -0.00016 0.00060 0.00046 1.84632 A29 1.91106 -0.00015 -0.00215 -0.00023 -0.00237 1.90868 A30 1.81465 0.00004 -0.00072 0.00071 0.00000 1.81465 A31 1.92747 -0.00002 0.00034 -0.00111 -0.00078 1.92670 A32 1.94187 -0.00016 -0.00025 -0.00051 -0.00076 1.94111 A33 1.89887 0.00008 0.00032 -0.00028 0.00004 1.89890 A34 3.19674 -0.00010 -0.00171 0.00147 -0.00024 3.19650 A35 3.14247 -0.00015 0.00013 -0.00453 -0.00441 3.13806 A36 3.15840 0.00004 -0.00051 0.00158 0.00107 3.15947 A37 3.13350 -0.00007 0.00137 -0.00191 -0.00054 3.13296 D1 -1.35200 0.00006 -0.00092 0.00193 0.00101 -1.35099 D2 1.77069 0.00004 -0.00096 0.00066 -0.00030 1.77039 D3 0.70517 -0.00003 -0.00068 0.00023 -0.00045 0.70472 D4 -2.45532 -0.00005 -0.00071 -0.00105 -0.00176 -2.45708 D5 2.79325 0.00000 -0.00113 0.00098 -0.00015 2.79311 D6 -0.36724 -0.00002 -0.00116 -0.00030 -0.00146 -0.36870 D7 -3.11643 -0.00005 0.00071 -0.00092 -0.00020 -3.11663 D8 -0.99959 -0.00002 0.00229 -0.00047 0.00182 -0.99777 D9 0.98060 0.00003 0.00218 -0.00016 0.00202 0.98262 D10 1.04416 -0.00002 0.00057 0.00023 0.00080 1.04497 D11 -3.12218 0.00001 0.00215 0.00068 0.00282 -3.11936 D12 -1.14200 0.00006 0.00204 0.00099 0.00303 -1.13897 D13 -0.95506 -0.00001 0.00108 -0.00020 0.00088 -0.95418 D14 1.16178 0.00002 0.00265 0.00025 0.00289 1.16467 D15 -3.14122 0.00007 0.00254 0.00056 0.00310 -3.13812 D16 3.12091 -0.00003 -0.00005 -0.00158 -0.00163 3.11928 D17 -0.03140 -0.00003 0.00019 -0.00174 -0.00155 -0.03295 D18 -0.00212 -0.00001 -0.00002 -0.00033 -0.00035 -0.00247 D19 3.12876 -0.00001 0.00022 -0.00050 -0.00027 3.12848 D20 -3.12104 0.00004 0.00004 0.00193 0.00196 -3.11908 D21 0.03203 0.00006 0.00018 0.00236 0.00254 0.03457 D22 0.00195 0.00002 0.00001 0.00066 0.00067 0.00262 D23 -3.12816 0.00004 0.00015 0.00110 0.00125 -3.12691 D24 -0.00014 0.00000 0.00003 -0.00004 -0.00001 -0.00016 D25 3.13636 -0.00000 0.00010 -0.00028 -0.00018 3.13618 D26 -3.13103 0.00000 -0.00021 0.00013 -0.00008 -3.13112 D27 0.00547 -0.00000 -0.00014 -0.00011 -0.00025 0.00522 D28 0.00260 0.00000 -0.00003 0.00008 0.00006 0.00266 D29 3.13892 -0.00001 0.00001 -0.00023 -0.00022 3.13870 D30 -3.13388 0.00001 -0.00010 0.00032 0.00023 -3.13366 D31 0.00243 -0.00000 -0.00006 0.00001 -0.00005 0.00238 D32 -0.00277 0.00000 0.00002 0.00025 0.00026 -0.00250 D33 3.13442 -0.00001 -0.00007 -0.00045 -0.00052 3.13390 D34 -3.13908 0.00001 -0.00002 0.00056 0.00054 -3.13854 D35 -0.00190 -0.00001 -0.00010 -0.00013 -0.00024 -0.00213 D36 0.00048 -0.00002 -0.00001 -0.00063 -0.00063 -0.00015 D37 3.13059 -0.00003 -0.00015 -0.00106 -0.00121 3.12938 D38 -3.13672 0.00000 0.00008 0.00006 0.00014 -3.13658 D39 -0.00661 -0.00001 -0.00006 -0.00037 -0.00043 -0.00705 D40 -1.61817 0.00004 0.01293 0.00092 0.01385 -1.60433 D41 0.49242 0.00003 0.01338 -0.00052 0.01286 0.50528 D42 2.50841 0.00001 0.01095 0.00102 0.01196 2.52037 D43 -1.66418 -0.00000 0.01140 -0.00042 0.01097 -1.65321 D44 0.56286 0.00004 0.01276 0.00001 0.01278 0.57564 D45 2.67345 0.00003 0.01321 -0.00143 0.01179 2.68524 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.018377 0.001800 NO RMS Displacement 0.003853 0.001200 NO Predicted change in Energy=-3.390186D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024083 0.037669 -0.411151 2 6 0 1.376960 0.593175 -0.267225 3 6 0 1.964137 1.321842 -1.312833 4 6 0 3.244609 1.857501 -1.173026 5 6 0 3.956543 1.672056 0.015479 6 6 0 3.382703 0.946141 1.060770 7 6 0 2.100579 0.410194 0.919354 8 1 0 1.664151 -0.163854 1.733191 9 1 0 3.932371 0.791510 1.984964 10 1 0 4.954763 2.086988 0.123145 11 1 0 3.688103 2.415050 -1.993190 12 1 0 1.420659 1.462321 -2.244613 13 6 0 -1.139911 1.108136 -0.228329 14 7 0 -2.517605 0.666924 -0.316546 15 1 0 -2.857336 0.755878 -1.269486 16 1 0 -2.613160 -0.302331 -0.023668 17 6 0 -1.009718 1.765726 1.100078 18 7 0 -0.967523 2.247630 2.139649 19 1 0 -0.927394 2.679843 3.052144 20 1 0 -0.972279 1.921650 -0.943980 21 1 0 -0.190061 -0.366921 -1.415133 22 1 0 -0.199419 -0.773194 0.303755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514010 0.000000 3 C 2.532815 1.403220 0.000000 4 C 3.817930 2.430454 1.395021 0.000000 5 C 4.324190 2.810365 2.420070 1.397778 0.000000 6 C 3.820742 2.431288 2.790604 2.416504 1.396022 7 C 2.534405 1.401812 2.415031 2.789544 2.419481 8 H 2.736595 2.158064 3.402286 3.876831 3.402376 9 H 4.686489 3.412011 3.876940 3.403271 2.157503 10 H 5.410554 3.896734 3.404603 2.158090 1.086372 11 H 4.683495 3.411681 2.151755 1.086379 2.158437 12 H 2.734684 2.160413 1.087804 2.152036 3.403338 13 C 1.557047 2.569307 3.294986 4.547308 5.133351 14 N 2.573434 3.895576 4.637620 5.945934 6.560116 15 H 3.046290 4.354338 4.854770 6.201339 6.994244 16 H 2.639898 4.096622 5.025090 6.348177 6.860082 17 C 2.498293 2.990088 3.855255 4.824388 5.084179 18 N 3.504367 3.745246 4.622915 5.372901 5.393496 19 H 4.448760 4.547796 5.409080 5.994491 5.838648 20 H 2.175400 2.782403 3.019662 4.223590 5.027538 21 H 1.095090 2.166802 2.739152 4.099222 4.837189 22 H 1.095140 2.162858 3.418114 4.578511 4.830566 6 7 8 9 10 6 C 0.000000 7 C 1.396811 0.000000 8 H 2.153522 1.087351 0.000000 9 H 1.086361 2.153228 2.474052 0.000000 10 H 2.156860 3.404696 4.299612 2.487955 0.000000 11 H 3.402593 3.875900 4.963169 4.303634 2.488158 12 H 3.878352 3.402932 4.304261 4.964676 4.299579 13 C 4.705535 3.507859 3.650793 5.543191 6.182777 14 N 6.065360 4.787586 4.730613 6.849428 7.618805 15 H 6.663661 5.430601 5.505072 7.529464 8.046127 16 H 6.219731 4.859662 4.626135 6.933619 7.937496 17 C 4.468403 3.397657 3.357632 5.114330 6.052491 18 N 4.667153 3.778695 3.592516 5.114017 6.258239 19 H 5.054526 4.343814 4.067230 5.321842 6.597749 20 H 4.892495 3.898585 4.297364 5.823360 6.024609 21 H 4.540801 3.361661 3.659411 5.467821 5.903997 22 H 4.044847 2.658827 2.426413 4.727204 5.897360 11 12 13 14 15 11 H 0.000000 12 H 2.472289 0.000000 13 C 5.304006 3.278317 0.000000 14 N 6.661674 4.456458 1.449307 0.000000 15 H 6.791125 4.444229 2.039029 1.015590 0.000000 16 H 7.139264 4.931357 2.049821 1.017037 1.652722 17 C 5.662107 4.145569 1.487965 2.342629 3.169907 18 N 6.227620 5.053897 2.633531 3.306703 4.173598 19 H 6.843124 5.920418 3.643752 4.234228 5.109090 20 H 4.802442 2.762024 1.096386 2.087114 2.240182 21 H 4.807668 2.574603 2.118140 2.773661 2.897628 22 H 5.527539 3.757174 2.169572 2.798696 3.446399 16 17 18 19 20 16 H 0.000000 17 C 2.847927 0.000000 18 N 3.726978 1.146613 0.000000 19 H 4.603888 2.157070 1.010478 0.000000 20 H 2.912998 2.050338 3.100816 4.067663 0.000000 21 H 2.794952 3.397986 4.480715 5.457381 2.464023 22 H 2.480939 2.781515 3.617439 4.472925 3.068605 21 22 21 H 0.000000 22 H 1.766273 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868705 -0.872438 0.848718 2 6 0 0.539854 -0.479997 0.456065 3 6 0 1.261779 -1.251114 -0.467639 4 6 0 2.549820 -0.877224 -0.851357 5 6 0 3.134574 0.274181 -0.316461 6 6 0 2.426084 1.046752 0.605523 7 6 0 1.136537 0.671109 0.988983 8 1 0 0.594741 1.271118 1.716154 9 1 0 2.876324 1.939079 1.031218 10 1 0 4.138680 0.563692 -0.613375 11 1 0 3.098366 -1.487058 -1.563690 12 1 0 0.817660 -2.153936 -0.881147 13 6 0 -1.938321 -0.505593 -0.221677 14 7 0 -3.322888 -0.812892 0.076705 15 1 0 -3.565201 -1.733532 -0.277029 16 1 0 -3.497308 -0.790326 1.078420 17 6 0 -1.900296 0.954021 -0.508241 18 7 0 -1.931613 2.083105 -0.705495 19 1 0 -1.955539 3.076808 -0.887290 20 1 0 -1.660317 -0.969900 -1.175194 21 1 0 -0.959704 -1.956860 0.971073 22 1 0 -1.154154 -0.408763 1.798904 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1078232 0.6781413 0.5920251 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.4663048579 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000192 0.000055 0.000312 Ang= -0.04 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 9409323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 506. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1753 483. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1245 1238. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -458.865963931 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089364 -0.000058460 -0.000009815 2 6 0.000021060 -0.000052252 0.000097072 3 6 0.000065847 0.000065875 -0.000044343 4 6 -0.000077692 -0.000003345 -0.000061965 5 6 0.000001641 -0.000029372 0.000074105 6 6 0.000073788 0.000030000 -0.000051325 7 6 -0.000104456 0.000018600 -0.000047206 8 1 0.000023015 -0.000017766 -0.000002840 9 1 -0.000006313 -0.000001914 -0.000001142 10 1 -0.000004217 0.000011293 -0.000007488 11 1 0.000008987 0.000001340 0.000005809 12 1 -0.000007206 -0.000014858 0.000001639 13 6 0.000017664 0.000143974 0.000116534 14 7 -0.000100937 0.000044479 0.000032221 15 1 0.000012265 -0.000030524 -0.000014447 16 1 0.000000803 -0.000042617 0.000000527 17 6 -0.000021379 -0.000033483 0.000004017 18 7 0.000035211 -0.000044761 0.000055832 19 1 -0.000011557 -0.000031319 -0.000140131 20 1 0.000015472 -0.000006415 -0.000004045 21 1 -0.000010377 0.000025958 0.000000317 22 1 -0.000020983 0.000025568 -0.000003323 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143974 RMS 0.000048736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143048 RMS 0.000030563 Search for a local minimum. Step number 18 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -3.40D-06 DEPred=-3.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 2.4000D+00 9.6166D-02 Trust test= 1.00D+00 RLast= 3.21D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00150 0.00251 0.00346 0.01423 0.02019 Eigenvalues --- 0.02073 0.02094 0.02102 0.02117 0.02128 Eigenvalues --- 0.02133 0.02159 0.02279 0.02834 0.03462 Eigenvalues --- 0.04133 0.04449 0.05258 0.05472 0.06638 Eigenvalues --- 0.09262 0.10219 0.11704 0.13255 0.15545 Eigenvalues --- 0.15905 0.15972 0.16000 0.16001 0.16045 Eigenvalues --- 0.17314 0.18382 0.21325 0.22007 0.22091 Eigenvalues --- 0.23054 0.23432 0.24272 0.27748 0.30778 Eigenvalues --- 0.33473 0.33847 0.34127 0.35040 0.35177 Eigenvalues --- 0.35189 0.35210 0.35287 0.35387 0.39087 Eigenvalues --- 0.41517 0.41607 0.44139 0.44248 0.44501 Eigenvalues --- 0.45531 0.45976 0.46108 0.50842 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 RFO step: Lambda=-9.79208592D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02707 0.10062 -0.10983 -0.00838 -0.00451 RFO-DIIS coefs: -0.00496 Iteration 1 RMS(Cart)= 0.00267608 RMS(Int)= 0.00000495 Iteration 2 RMS(Cart)= 0.00000568 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86106 -0.00001 0.00004 -0.00002 0.00002 2.86108 R2 2.94239 0.00005 0.00004 0.00040 0.00044 2.94284 R3 2.06942 -0.00001 -0.00004 -0.00000 -0.00005 2.06937 R4 2.06951 -0.00002 0.00004 -0.00006 -0.00001 2.06950 R5 2.65170 0.00006 0.00004 0.00015 0.00019 2.65189 R6 2.64904 -0.00007 -0.00007 -0.00011 -0.00018 2.64886 R7 2.63621 -0.00005 -0.00003 -0.00011 -0.00014 2.63607 R8 2.05565 -0.00000 0.00001 -0.00001 0.00000 2.05565 R9 2.64142 0.00004 0.00002 0.00012 0.00014 2.64156 R10 2.05296 -0.00000 0.00000 -0.00001 -0.00001 2.05295 R11 2.63810 -0.00004 -0.00002 -0.00012 -0.00014 2.63796 R12 2.05295 -0.00000 0.00000 -0.00000 0.00000 2.05295 R13 2.63959 0.00004 0.00004 0.00010 0.00014 2.63973 R14 2.05292 -0.00000 0.00000 -0.00000 -0.00000 2.05292 R15 2.05480 0.00000 0.00000 -0.00001 -0.00001 2.05479 R16 2.73879 0.00009 -0.00023 0.00039 0.00016 2.73895 R17 2.81185 -0.00013 -0.00003 -0.00040 -0.00043 2.81142 R18 2.07187 0.00000 -0.00008 0.00006 -0.00003 2.07184 R19 1.91919 0.00001 -0.00001 0.00009 0.00007 1.91926 R20 1.92192 0.00004 -0.00000 0.00011 0.00011 1.92203 R21 2.16678 -0.00011 -0.00003 -0.00004 -0.00007 2.16671 R22 1.90953 -0.00014 -0.00009 -0.00011 -0.00019 1.90933 A1 1.98204 0.00001 -0.00018 -0.00005 -0.00023 1.98180 A2 1.94225 -0.00000 0.00015 -0.00014 0.00001 1.94226 A3 1.93667 0.00002 0.00007 0.00024 0.00030 1.93698 A4 1.82661 -0.00001 -0.00010 -0.00011 -0.00021 1.82640 A5 1.89405 -0.00003 0.00001 -0.00006 -0.00006 1.89399 A6 1.87619 0.00001 0.00006 0.00011 0.00017 1.87636 A7 2.10241 -0.00002 -0.00009 -0.00019 -0.00028 2.10212 A8 2.10628 0.00002 0.00008 0.00016 0.00024 2.10653 A9 2.07432 0.00001 0.00001 0.00003 0.00003 2.07436 A10 2.10459 -0.00000 0.00002 -0.00002 0.00001 2.10460 A11 2.09009 -0.00001 -0.00008 -0.00008 -0.00016 2.08994 A12 2.08845 0.00001 0.00005 0.00009 0.00015 2.08860 A13 2.09645 -0.00001 -0.00003 -0.00002 -0.00005 2.09640 A14 2.08992 0.00002 0.00006 0.00010 0.00015 2.09007 A15 2.09681 -0.00001 -0.00002 -0.00008 -0.00010 2.09670 A16 2.09011 0.00000 0.00001 0.00002 0.00003 2.09014 A17 2.09624 -0.00001 -0.00002 -0.00004 -0.00006 2.09619 A18 2.09682 0.00000 0.00001 0.00002 0.00003 2.09685 A19 2.09556 0.00001 0.00002 0.00001 0.00003 2.09559 A20 2.09789 0.00001 -0.00001 0.00006 0.00005 2.09794 A21 2.08972 -0.00001 -0.00001 -0.00007 -0.00008 2.08964 A22 2.10532 -0.00001 -0.00002 -0.00003 -0.00005 2.10527 A23 2.08894 0.00002 -0.00001 0.00014 0.00014 2.08907 A24 2.08886 -0.00001 0.00003 -0.00012 -0.00009 2.08877 A25 2.05418 0.00001 0.00065 -0.00007 0.00058 2.05476 A26 1.92405 -0.00003 0.00012 -0.00019 -0.00007 1.92398 A27 1.90066 -0.00002 0.00012 -0.00031 -0.00018 1.90047 A28 1.84632 0.00001 0.00010 0.00010 0.00020 1.84652 A29 1.90868 0.00001 -0.00093 0.00028 -0.00065 1.90803 A30 1.81465 0.00002 -0.00016 0.00025 0.00008 1.81474 A31 1.92670 -0.00002 0.00004 -0.00061 -0.00057 1.92613 A32 1.94111 -0.00001 -0.00013 -0.00014 -0.00027 1.94084 A33 1.89890 -0.00001 0.00024 -0.00061 -0.00038 1.89852 A34 3.19650 -0.00003 0.00095 -0.00150 -0.00055 3.19595 A35 3.13806 0.00001 -0.00055 0.00096 0.00041 3.13847 A36 3.15947 -0.00002 0.00016 0.00062 0.00078 3.16025 A37 3.13296 -0.00007 -0.00123 -0.00086 -0.00208 3.13088 D1 -1.35099 -0.00001 -0.00167 -0.00010 -0.00177 -1.35276 D2 1.77039 -0.00001 -0.00217 0.00004 -0.00213 1.76826 D3 0.70472 -0.00002 -0.00182 -0.00037 -0.00218 0.70254 D4 -2.45708 -0.00002 -0.00232 -0.00023 -0.00254 -2.45962 D5 2.79311 0.00001 -0.00160 -0.00016 -0.00176 2.79135 D6 -0.36870 0.00001 -0.00210 -0.00002 -0.00212 -0.37081 D7 -3.11663 -0.00000 -0.00233 -0.00012 -0.00245 -3.11908 D8 -0.99777 -0.00000 -0.00161 -0.00019 -0.00180 -0.99958 D9 0.98262 -0.00001 -0.00168 -0.00017 -0.00184 0.98078 D10 1.04497 -0.00000 -0.00235 0.00015 -0.00220 1.04277 D11 -3.11936 -0.00000 -0.00163 0.00008 -0.00155 -3.12091 D12 -1.13897 -0.00001 -0.00169 0.00010 -0.00159 -1.14056 D13 -0.95418 0.00000 -0.00237 0.00011 -0.00226 -0.95645 D14 1.16467 0.00000 -0.00165 0.00003 -0.00162 1.16305 D15 -3.13812 -0.00000 -0.00171 0.00006 -0.00166 -3.13978 D16 3.11928 -0.00001 -0.00054 0.00004 -0.00050 3.11878 D17 -0.03295 -0.00001 -0.00052 -0.00019 -0.00070 -0.03366 D18 -0.00247 -0.00000 -0.00005 -0.00009 -0.00015 -0.00262 D19 3.12848 -0.00001 -0.00003 -0.00033 -0.00035 3.12813 D20 -3.11908 0.00000 0.00056 -0.00006 0.00050 -3.11858 D21 0.03457 0.00001 0.00047 0.00045 0.00091 0.03548 D22 0.00262 0.00000 0.00006 0.00007 0.00014 0.00276 D23 -3.12691 0.00001 -0.00003 0.00058 0.00056 -3.12636 D24 -0.00016 -0.00000 -0.00001 -0.00002 -0.00003 -0.00018 D25 3.13618 -0.00000 -0.00000 -0.00009 -0.00009 3.13609 D26 -3.13112 0.00000 -0.00004 0.00022 0.00018 -3.13094 D27 0.00522 0.00000 -0.00003 0.00015 0.00012 0.00534 D28 0.00266 0.00001 0.00006 0.00015 0.00021 0.00287 D29 3.13870 0.00000 0.00009 0.00002 0.00011 3.13881 D30 -3.13366 0.00001 0.00006 0.00022 0.00027 -3.13338 D31 0.00238 0.00000 0.00009 0.00009 0.00017 0.00255 D32 -0.00250 -0.00001 -0.00005 -0.00017 -0.00022 -0.00273 D33 3.13390 -0.00000 0.00009 -0.00026 -0.00017 3.13373 D34 -3.13854 -0.00000 -0.00008 -0.00004 -0.00012 -3.13866 D35 -0.00213 -0.00000 0.00006 -0.00013 -0.00007 -0.00221 D36 -0.00015 0.00000 -0.00001 0.00006 0.00005 -0.00011 D37 3.12938 -0.00000 0.00008 -0.00045 -0.00037 3.12901 D38 -3.13658 -0.00000 -0.00015 0.00015 -0.00000 -3.13659 D39 -0.00705 -0.00001 -0.00006 -0.00036 -0.00042 -0.00747 D40 -1.60433 0.00002 0.00712 0.00060 0.00772 -1.59660 D41 0.50528 -0.00001 0.00735 -0.00067 0.00668 0.51195 D42 2.52037 0.00004 0.00644 0.00082 0.00726 2.52763 D43 -1.65321 0.00001 0.00667 -0.00046 0.00621 -1.64700 D44 0.57564 0.00001 0.00700 0.00036 0.00735 0.58299 D45 2.68524 -0.00002 0.00722 -0.00092 0.00631 2.69155 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.008503 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-4.618980D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024155 0.037840 -0.411164 2 6 0 1.377043 0.593010 -0.267347 3 6 0 1.964642 1.320153 -1.313913 4 6 0 3.244927 1.856146 -1.174403 5 6 0 3.956341 1.672627 0.014799 6 6 0 3.382223 0.948131 1.060826 7 6 0 2.100147 0.411800 0.919703 8 1 0 1.663728 -0.161442 1.734109 9 1 0 3.931501 0.794852 1.985476 10 1 0 4.954428 2.087931 0.122275 11 1 0 3.688881 2.412410 -1.995187 12 1 0 1.421502 1.458862 -2.246157 13 6 0 -1.139638 1.108878 -0.227584 14 7 0 -2.517864 0.669614 -0.318552 15 1 0 -2.853457 0.754425 -1.273375 16 1 0 -2.615784 -0.298308 -0.021867 17 6 0 -1.010233 1.763982 1.101875 18 7 0 -0.967906 2.243505 2.142500 19 1 0 -0.928232 2.675343 3.055079 20 1 0 -0.970608 1.923404 -0.941732 21 1 0 -0.190594 -0.365946 -1.415366 22 1 0 -0.199803 -0.773284 0.303356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514019 0.000000 3 C 2.532705 1.403320 0.000000 4 C 3.817809 2.430484 1.394948 0.000000 5 C 4.324155 2.810330 2.420036 1.397852 0.000000 6 C 3.820837 2.431235 2.790577 2.416524 1.395951 7 C 2.534505 1.401715 2.415058 2.789612 2.419502 8 H 2.736943 2.158058 3.402368 3.876892 3.402339 9 H 4.686594 3.411922 3.876911 3.403317 2.157470 10 H 5.410519 3.896701 3.404546 2.158122 1.086373 11 H 4.683412 3.411780 2.151781 1.086376 2.158439 12 H 2.734305 2.160408 1.087805 2.152062 3.403384 13 C 1.557282 2.569316 3.295649 4.547448 5.132793 14 N 2.574160 3.895997 4.637543 5.945595 6.559916 15 H 3.043329 4.351469 4.851368 6.197893 6.991126 16 H 2.642175 4.098460 5.026838 6.349641 6.861396 17 C 2.498240 2.990825 3.857836 4.826626 5.084972 18 N 3.503830 3.745702 4.625928 5.375858 5.394555 19 H 4.448441 4.548508 5.412334 5.997904 5.840189 20 H 2.175460 2.781404 3.019623 4.222486 5.025203 21 H 1.095064 2.166801 2.738296 4.098604 4.837170 22 H 1.095132 2.163078 3.418020 4.578628 4.831074 6 7 8 9 10 6 C 0.000000 7 C 1.396884 0.000000 8 H 2.153530 1.087348 0.000000 9 H 1.086361 2.153244 2.473961 0.000000 10 H 2.156815 3.404736 4.299581 2.487962 0.000000 11 H 3.402553 3.875965 4.963226 4.303608 2.488080 12 H 3.878325 3.402876 4.304251 4.964647 4.299624 13 C 4.704579 3.506906 3.649769 5.541904 6.182118 14 N 6.065582 4.788086 4.731784 6.849711 7.618471 15 H 6.661061 5.428184 5.503520 7.527112 8.042957 16 H 6.221087 4.861154 4.627786 6.934794 7.938704 17 C 4.467770 3.396476 3.355152 5.112798 6.053242 18 N 4.666008 3.776681 3.588321 5.111501 6.259357 19 H 5.053745 4.342182 4.063321 5.319522 6.599401 20 H 4.889635 3.896078 4.294931 5.820039 6.022062 21 H 4.541293 3.362281 3.660536 5.468532 5.903990 22 H 4.045731 2.659714 2.427787 4.728240 5.897918 11 12 13 14 15 11 H 0.000000 12 H 2.472499 0.000000 13 C 5.304546 3.279720 0.000000 14 N 6.661241 4.456139 1.449392 0.000000 15 H 6.787645 4.440474 2.038748 1.015629 0.000000 16 H 7.140783 4.933030 2.049756 1.017095 1.652576 17 C 5.665150 4.149187 1.487739 2.342692 3.171513 18 N 6.231746 5.058186 2.633281 3.307005 4.176227 19 H 6.847778 5.924879 3.643403 4.234533 5.111941 20 H 4.802055 2.763967 1.096372 2.086707 2.240898 21 H 4.806847 2.572739 2.118164 2.773368 2.892444 22 H 5.527550 3.756477 2.169728 2.800380 3.444105 16 17 18 19 20 16 H 0.000000 17 C 2.844930 0.000000 18 N 3.723009 1.146575 0.000000 19 H 4.599786 2.156922 1.010376 0.000000 20 H 2.913547 2.050199 3.100800 4.067150 0.000000 21 H 2.797849 3.397779 4.480163 5.456962 2.464523 22 H 2.483614 2.780674 3.615722 4.471646 3.068633 21 22 21 H 0.000000 22 H 1.766356 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868456 -0.871660 0.849447 2 6 0 0.540152 -0.479361 0.456793 3 6 0 1.262934 -1.252675 -0.464555 4 6 0 2.550744 -0.878997 -0.848988 5 6 0 3.134498 0.274452 -0.317220 6 6 0 2.425309 1.048994 0.602462 7 6 0 1.135853 0.673535 0.986677 8 1 0 0.593720 1.275029 1.712364 9 1 0 2.874785 1.942803 1.025849 10 1 0 4.138438 0.563871 -0.614786 11 1 0 3.100073 -1.490431 -1.559339 12 1 0 0.819509 -2.157081 -0.875341 13 6 0 -1.937763 -0.505708 -0.221901 14 7 0 -3.322416 -0.815344 0.074071 15 1 0 -3.560252 -1.739094 -0.274673 16 1 0 -3.499628 -0.787727 1.075228 17 6 0 -1.901280 0.953857 -0.507742 18 7 0 -1.933103 2.083083 -0.703887 19 1 0 -1.957868 3.076488 -0.886621 20 1 0 -1.658148 -0.969320 -1.175269 21 1 0 -0.959447 -1.955998 0.972325 22 1 0 -1.154504 -0.407331 1.799125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1076580 0.6783109 0.5917987 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.4618886045 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000465 0.000036 -0.000173 Ang= 0.06 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= 9388083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 764. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1737 544. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 506. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 1377 1332. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -458.865963915 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050054 -0.000017286 0.000024298 2 6 -0.000012241 -0.000019606 -0.000000468 3 6 0.000015488 0.000017333 -0.000010426 4 6 -0.000025531 -0.000001016 -0.000018086 5 6 0.000003863 -0.000008589 0.000019866 6 6 0.000024569 0.000006072 -0.000020691 7 6 -0.000034628 0.000004315 -0.000015913 8 1 0.000008762 -0.000005943 0.000003364 9 1 -0.000001749 -0.000000869 -0.000002799 10 1 -0.000002873 0.000007541 -0.000006332 11 1 -0.000000828 0.000003480 -0.000000081 12 1 -0.000004989 0.000001399 0.000006418 13 6 0.000052985 0.000120195 0.000098511 14 7 -0.000084536 -0.000004575 0.000092211 15 1 0.000006807 -0.000018162 -0.000013110 16 1 -0.000002039 -0.000033350 -0.000030182 17 6 -0.000029771 -0.000051444 -0.000055516 18 7 0.000012162 -0.000010858 0.000003080 19 1 0.000004733 -0.000015539 -0.000037470 20 1 0.000028559 0.000011499 -0.000015869 21 1 0.000000237 0.000009459 -0.000009852 22 1 -0.000009033 0.000005943 -0.000010955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120195 RMS 0.000031210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123827 RMS 0.000019639 Search for a local minimum. Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 DE= 1.54D-08 DEPred=-4.62D-07 R=-3.33D-02 Trust test=-3.33D-02 RLast= 1.90D-02 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00191 0.00243 0.00345 0.01421 0.02009 Eigenvalues --- 0.02072 0.02094 0.02102 0.02117 0.02127 Eigenvalues --- 0.02132 0.02163 0.02278 0.02876 0.03275 Eigenvalues --- 0.04133 0.04468 0.05280 0.05472 0.06583 Eigenvalues --- 0.09174 0.10319 0.11448 0.13315 0.15391 Eigenvalues --- 0.15896 0.15940 0.16001 0.16002 0.16042 Eigenvalues --- 0.17193 0.18565 0.21473 0.22004 0.22095 Eigenvalues --- 0.23094 0.23411 0.24314 0.27339 0.30836 Eigenvalues --- 0.33250 0.33801 0.34115 0.34790 0.35054 Eigenvalues --- 0.35178 0.35189 0.35210 0.35376 0.38882 Eigenvalues --- 0.41523 0.41623 0.43940 0.44220 0.44540 Eigenvalues --- 0.45510 0.45814 0.46090 0.49842 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 RFO step: Lambda=-2.54342871D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13521 -0.05884 -0.14216 0.04771 0.00009 RFO-DIIS coefs: 0.01810 -0.00011 Iteration 1 RMS(Cart)= 0.00114860 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86108 -0.00003 -0.00000 -0.00008 -0.00008 2.86100 R2 2.94284 0.00002 0.00008 0.00007 0.00015 2.94299 R3 2.06937 0.00001 -0.00001 0.00002 0.00001 2.06938 R4 2.06950 -0.00001 -0.00000 -0.00003 -0.00004 2.06946 R5 2.65189 0.00001 0.00002 0.00002 0.00004 2.65193 R6 2.64886 -0.00002 -0.00001 -0.00005 -0.00006 2.64880 R7 2.63607 -0.00001 -0.00002 -0.00002 -0.00005 2.63602 R8 2.05565 -0.00001 -0.00000 -0.00002 -0.00002 2.05563 R9 2.64156 0.00001 0.00003 0.00002 0.00005 2.64160 R10 2.05295 -0.00000 -0.00000 -0.00000 -0.00000 2.05295 R11 2.63796 -0.00001 -0.00003 -0.00002 -0.00005 2.63792 R12 2.05295 -0.00000 -0.00000 -0.00000 -0.00000 2.05295 R13 2.63973 0.00001 0.00002 0.00003 0.00005 2.63978 R14 2.05292 -0.00000 -0.00000 -0.00000 -0.00000 2.05292 R15 2.05479 0.00001 -0.00000 0.00002 0.00002 2.05480 R16 2.73895 0.00009 0.00005 0.00021 0.00026 2.73921 R17 2.81142 -0.00012 -0.00005 -0.00030 -0.00035 2.81107 R18 2.07184 0.00003 0.00005 0.00001 0.00005 2.07190 R19 1.91926 0.00001 0.00001 0.00002 0.00003 1.91929 R20 1.92203 0.00002 0.00002 0.00001 0.00004 1.92207 R21 2.16671 -0.00005 -0.00001 -0.00002 -0.00003 2.16668 R22 1.90933 -0.00004 -0.00003 -0.00006 -0.00009 1.90924 A1 1.98180 0.00001 0.00001 0.00009 0.00011 1.98191 A2 1.94226 -0.00000 -0.00010 0.00007 -0.00003 1.94223 A3 1.93698 0.00000 0.00013 -0.00006 0.00007 1.93705 A4 1.82640 -0.00000 -0.00011 0.00005 -0.00006 1.82635 A5 1.89399 -0.00001 0.00006 -0.00022 -0.00016 1.89383 A6 1.87636 0.00000 -0.00001 0.00007 0.00006 1.87642 A7 2.10212 0.00001 -0.00006 0.00008 0.00002 2.10215 A8 2.10653 -0.00001 0.00006 -0.00010 -0.00004 2.10648 A9 2.07436 0.00000 0.00001 0.00001 0.00002 2.07437 A10 2.10460 -0.00000 -0.00000 0.00000 -0.00000 2.10460 A11 2.08994 -0.00000 -0.00003 -0.00001 -0.00004 2.08989 A12 2.08860 0.00001 0.00004 0.00001 0.00005 2.08864 A13 2.09640 -0.00000 -0.00000 -0.00000 -0.00001 2.09640 A14 2.09007 0.00000 0.00002 0.00003 0.00005 2.09012 A15 2.09670 -0.00000 -0.00001 -0.00003 -0.00004 2.09666 A16 2.09014 -0.00000 0.00001 -0.00001 -0.00000 2.09013 A17 2.09619 -0.00000 -0.00001 -0.00002 -0.00003 2.09616 A18 2.09685 0.00000 -0.00000 0.00003 0.00003 2.09688 A19 2.09559 0.00000 -0.00000 0.00001 0.00001 2.09561 A20 2.09794 0.00000 0.00001 0.00003 0.00004 2.09798 A21 2.08964 -0.00001 -0.00001 -0.00004 -0.00005 2.08959 A22 2.10527 -0.00000 -0.00000 -0.00001 -0.00002 2.10525 A23 2.08907 0.00001 0.00005 0.00003 0.00008 2.08915 A24 2.08877 -0.00001 -0.00004 -0.00001 -0.00006 2.08871 A25 2.05476 -0.00003 -0.00026 -0.00014 -0.00040 2.05436 A26 1.92398 0.00001 -0.00002 -0.00004 -0.00006 1.92392 A27 1.90047 -0.00001 -0.00007 -0.00004 -0.00011 1.90036 A28 1.84652 0.00000 0.00003 -0.00006 -0.00003 1.84650 A29 1.90803 0.00004 0.00029 0.00021 0.00050 1.90853 A30 1.81474 -0.00000 0.00006 0.00011 0.00017 1.81491 A31 1.92613 -0.00002 0.00003 -0.00013 -0.00010 1.92603 A32 1.94084 0.00001 -0.00007 -0.00011 -0.00018 1.94066 A33 1.89852 -0.00002 -0.00005 -0.00025 -0.00029 1.89823 A34 3.19595 -0.00004 -0.00011 0.00009 -0.00003 3.19593 A35 3.13847 -0.00001 -0.00026 0.00024 -0.00002 3.13845 A36 3.16025 -0.00002 0.00009 -0.00033 -0.00024 3.16001 A37 3.13088 -0.00002 0.00015 -0.00059 -0.00043 3.13044 D1 -1.35276 -0.00001 -0.00051 -0.00009 -0.00060 -1.35336 D2 1.76826 -0.00001 -0.00051 -0.00022 -0.00072 1.76754 D3 0.70254 -0.00000 -0.00071 0.00009 -0.00062 0.70192 D4 -2.45962 -0.00001 -0.00071 -0.00004 -0.00075 -2.46037 D5 2.79135 0.00000 -0.00070 0.00018 -0.00052 2.79083 D6 -0.37081 -0.00000 -0.00070 0.00005 -0.00065 -0.37146 D7 -3.11908 0.00001 0.00119 0.00033 0.00152 -3.11755 D8 -0.99958 -0.00000 0.00103 0.00011 0.00113 -0.99844 D9 0.98078 -0.00000 0.00106 0.00019 0.00125 0.98202 D10 1.04277 0.00001 0.00139 0.00015 0.00154 1.04431 D11 -3.12091 -0.00000 0.00122 -0.00007 0.00115 -3.11976 D12 -1.14056 -0.00000 0.00125 0.00001 0.00126 -1.13930 D13 -0.95645 0.00002 0.00142 0.00015 0.00157 -0.95487 D14 1.16305 0.00000 0.00126 -0.00008 0.00118 1.16424 D15 -3.13978 -0.00000 0.00129 0.00001 0.00130 -3.13848 D16 3.11878 -0.00000 -0.00005 -0.00006 -0.00012 3.11867 D17 -0.03366 -0.00000 -0.00005 -0.00005 -0.00010 -0.03376 D18 -0.00262 0.00000 -0.00005 0.00006 0.00001 -0.00261 D19 3.12813 0.00000 -0.00005 0.00008 0.00003 3.12815 D20 -3.11858 0.00000 0.00009 0.00002 0.00010 -3.11848 D21 0.03548 0.00000 0.00028 -0.00011 0.00016 0.03565 D22 0.00276 -0.00000 0.00009 -0.00011 -0.00002 0.00274 D23 -3.12636 -0.00000 0.00028 -0.00024 0.00004 -3.12632 D24 -0.00018 -0.00000 0.00001 -0.00004 -0.00003 -0.00022 D25 3.13609 -0.00000 -0.00003 0.00003 0.00000 3.13610 D26 -3.13094 -0.00000 0.00000 -0.00006 -0.00005 -3.13099 D27 0.00534 -0.00000 -0.00003 0.00002 -0.00001 0.00533 D28 0.00287 0.00000 0.00001 0.00006 0.00007 0.00294 D29 3.13881 0.00000 -0.00005 0.00021 0.00016 3.13897 D30 -3.13338 0.00000 0.00004 -0.00001 0.00004 -3.13335 D31 0.00255 0.00000 -0.00002 0.00014 0.00012 0.00267 D32 -0.00273 -0.00000 0.00002 -0.00011 -0.00009 -0.00281 D33 3.13373 0.00000 -0.00013 0.00021 0.00008 3.13380 D34 -3.13866 -0.00000 0.00008 -0.00026 -0.00017 -3.13883 D35 -0.00221 0.00000 -0.00007 0.00006 -0.00001 -0.00222 D36 -0.00011 0.00000 -0.00007 0.00013 0.00006 -0.00005 D37 3.12901 0.00000 -0.00026 0.00026 0.00000 3.12901 D38 -3.13659 -0.00000 0.00009 -0.00019 -0.00010 -3.13669 D39 -0.00747 -0.00000 -0.00011 -0.00005 -0.00016 -0.00763 D40 -1.59660 0.00001 -0.00308 0.00016 -0.00291 -1.59952 D41 0.51195 -0.00002 -0.00316 -0.00031 -0.00347 0.50848 D42 2.52763 0.00002 -0.00291 0.00037 -0.00254 2.52509 D43 -1.64700 -0.00001 -0.00299 -0.00010 -0.00309 -1.65009 D44 0.58299 0.00000 -0.00312 0.00018 -0.00294 0.58005 D45 2.69155 -0.00003 -0.00320 -0.00029 -0.00350 2.68805 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004297 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-1.033910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024219 0.037932 -0.411788 2 6 0 1.376942 0.592990 -0.267621 3 6 0 1.964863 1.320166 -1.314011 4 6 0 3.245074 1.856165 -1.174097 5 6 0 3.956111 1.672668 0.015362 6 6 0 3.381695 0.948123 1.061158 7 6 0 2.099642 0.411777 0.919637 8 1 0 1.663043 -0.161508 1.733928 9 1 0 3.930610 0.794900 1.986033 10 1 0 4.954098 2.088119 0.123188 11 1 0 3.689318 2.412455 -1.994705 12 1 0 1.421972 1.458865 -2.246389 13 6 0 -1.139870 1.108807 -0.227587 14 7 0 -2.518016 0.668531 -0.317048 15 1 0 -2.855343 0.755268 -1.271102 16 1 0 -2.614311 -0.300333 -0.022852 17 6 0 -1.009571 1.764084 1.101491 18 7 0 -0.966549 2.244013 2.141883 19 1 0 -0.926274 2.676565 3.054045 20 1 0 -0.971528 1.923132 -0.942170 21 1 0 -0.190624 -0.365216 -1.416257 22 1 0 -0.199976 -0.773568 0.302250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513977 0.000000 3 C 2.532701 1.403341 0.000000 4 C 3.817769 2.430478 1.394924 0.000000 5 C 4.324100 2.810319 2.420033 1.397876 0.000000 6 C 3.820768 2.431215 2.790565 2.416520 1.395925 7 C 2.534410 1.401682 2.415060 2.789622 2.419511 8 H 2.736918 2.158082 3.402408 3.876910 3.402326 9 H 4.686493 3.411882 3.876900 3.403331 2.157468 10 H 5.410462 3.896689 3.404529 2.158127 1.086372 11 H 4.683411 3.411796 2.151787 1.086374 2.158433 12 H 2.734278 2.160391 1.087795 2.152060 3.403394 13 C 1.557363 2.569438 3.296112 4.547764 5.132834 14 N 2.574035 3.896004 4.638401 5.946278 6.559962 15 H 3.044381 4.352649 4.853384 6.199716 6.992318 16 H 2.640885 4.097321 5.026126 6.348877 6.860367 17 C 2.498106 2.990214 3.857327 4.825846 5.083899 18 N 3.503714 3.744801 4.624918 5.374375 5.392690 19 H 4.448379 4.547477 5.410952 5.995863 5.837729 20 H 2.175472 2.782014 3.020633 4.223506 5.026054 21 H 1.095070 2.166746 2.738081 4.098438 4.837139 22 H 1.095113 2.163078 3.417974 4.578588 4.831090 6 7 8 9 10 6 C 0.000000 7 C 1.396909 0.000000 8 H 2.153524 1.087356 0.000000 9 H 1.086360 2.153236 2.473890 0.000000 10 H 2.156810 3.404758 4.299575 2.487999 0.000000 11 H 3.402528 3.875973 4.963242 4.303601 2.488037 12 H 3.878304 3.402844 4.304259 4.964626 4.299624 13 C 4.704385 3.506624 3.649323 5.541517 6.182115 14 N 6.064999 4.787283 4.730404 6.848717 7.618499 15 H 6.661627 5.428554 5.503316 7.527261 8.044123 16 H 6.219792 4.859706 4.626154 6.933336 7.937685 17 C 4.466614 3.395440 3.354213 5.111469 6.052060 18 N 4.664174 3.775248 3.587159 5.109440 6.257275 19 H 5.051506 4.340637 4.062256 5.317013 6.596588 20 H 4.890247 3.896486 4.295135 5.820501 6.022894 21 H 4.541355 3.362356 3.660771 5.468639 5.903974 22 H 4.045804 2.659784 2.427995 4.728314 5.897948 11 12 13 14 15 11 H 0.000000 12 H 2.472557 0.000000 13 C 5.305022 3.280417 0.000000 14 N 6.662342 4.457633 1.449529 0.000000 15 H 6.789879 4.443159 2.038814 1.015643 0.000000 16 H 7.140249 4.932593 2.049773 1.017114 1.652428 17 C 5.664484 4.148960 1.487554 2.342627 3.170770 18 N 6.230315 5.057511 2.633082 3.306892 4.175209 19 H 6.845678 5.923821 3.643157 4.234396 5.110732 20 H 4.803202 2.765027 1.096400 2.087206 2.240728 21 H 4.806663 2.572325 2.118194 2.773742 2.894354 22 H 5.527509 3.756332 2.169668 2.799373 3.444380 16 17 18 19 20 16 H 0.000000 17 C 2.846253 0.000000 18 N 3.724901 1.146558 0.000000 19 H 4.602030 2.156855 1.010328 0.000000 20 H 2.913362 2.050194 3.100704 4.066871 0.000000 21 H 2.796435 3.397595 4.480010 5.456849 2.463961 22 H 2.481664 2.780991 3.616306 4.472504 3.068560 21 22 21 H 0.000000 22 H 1.766382 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868702 -0.872533 0.848686 2 6 0 0.539922 -0.479937 0.456547 3 6 0 1.263020 -1.252755 -0.465000 4 6 0 2.550808 -0.878689 -0.849041 5 6 0 3.134242 0.274693 -0.316713 6 6 0 2.424766 1.048681 0.603175 7 6 0 1.135281 0.672833 0.987002 8 1 0 0.592968 1.273958 1.712874 9 1 0 2.873922 1.942462 1.026956 10 1 0 4.138127 0.564479 -0.614106 11 1 0 3.100416 -1.489697 -1.559540 12 1 0 0.819791 -2.157048 -0.876217 13 6 0 -1.938078 -0.505465 -0.222331 14 7 0 -3.322920 -0.813860 0.074718 15 1 0 -3.562523 -1.736333 -0.276231 16 1 0 -3.498441 -0.789149 1.076268 17 6 0 -1.900450 0.953963 -0.507760 18 7 0 -1.931379 2.083207 -0.703838 19 1 0 -1.955327 3.076522 -0.886911 20 1 0 -1.659063 -0.969241 -1.175828 21 1 0 -0.959747 -1.956999 0.970423 22 1 0 -1.154885 -0.409132 1.798755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1078485 0.6784204 0.5919113 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.4807233237 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000168 0.000051 0.000078 Ang= -0.02 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= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1555 1024. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 5.64D-15 for 1336 1331. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -458.865964168 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0101 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009724 0.000000845 -0.000012795 2 6 -0.000013645 -0.000001140 -0.000011765 3 6 0.000000595 0.000003696 -0.000002057 4 6 -0.000006292 0.000002824 -0.000002881 5 6 0.000000462 0.000001153 -0.000000526 6 6 0.000002734 0.000002409 -0.000003143 7 6 0.000001528 0.000000978 0.000001178 8 1 0.000007463 -0.000002068 -0.000004094 9 1 0.000003180 -0.000002575 -0.000005486 10 1 -0.000000506 0.000001984 -0.000006362 11 1 -0.000004405 0.000004374 -0.000002903 12 1 -0.000006727 0.000003970 -0.000000761 13 6 0.000050140 0.000024796 0.000046492 14 7 -0.000038440 0.000003437 0.000021705 15 1 0.000005625 -0.000007400 -0.000004275 16 1 0.000002412 -0.000010722 0.000000079 17 6 -0.000031761 -0.000023525 -0.000033242 18 7 0.000012653 0.000001630 0.000011874 19 1 0.000004551 -0.000008110 0.000003643 20 1 0.000001443 -0.000001103 0.000005122 21 1 -0.000001118 0.000002568 0.000001001 22 1 0.000000385 0.000001980 -0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050140 RMS 0.000013232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038135 RMS 0.000006657 Search for a local minimum. Step number 20 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 DE= -2.52D-07 DEPred=-1.03D-07 R= 2.44D+00 Trust test= 2.44D+00 RLast= 8.79D-03 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 -1 1 1 1 1 1 1 1 1 -1 1 1 -1 1 0 Eigenvalues --- 0.00196 0.00241 0.00379 0.01433 0.02034 Eigenvalues --- 0.02079 0.02093 0.02102 0.02117 0.02125 Eigenvalues --- 0.02133 0.02175 0.02297 0.02757 0.02979 Eigenvalues --- 0.04198 0.04500 0.05243 0.05480 0.06627 Eigenvalues --- 0.08996 0.09923 0.11314 0.13289 0.15362 Eigenvalues --- 0.15897 0.15931 0.16001 0.16003 0.16048 Eigenvalues --- 0.17249 0.18926 0.21677 0.22014 0.22110 Eigenvalues --- 0.22949 0.23411 0.24353 0.25917 0.30187 Eigenvalues --- 0.30933 0.33636 0.33883 0.34198 0.35055 Eigenvalues --- 0.35177 0.35189 0.35210 0.35375 0.38280 Eigenvalues --- 0.41551 0.41605 0.44160 0.44229 0.44910 Eigenvalues --- 0.45512 0.45881 0.46203 0.50540 1.26711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 RFO step: Lambda=-6.57770754D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91381 0.41023 -0.33256 -0.01897 0.02236 RFO-DIIS coefs: 0.00019 0.00683 -0.00189 Iteration 1 RMS(Cart)= 0.00041300 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 -0.00001 0.00001 -0.00006 -0.00006 2.86095 R2 2.94299 -0.00000 0.00014 -0.00006 0.00008 2.94307 R3 2.06938 -0.00000 -0.00001 -0.00000 -0.00001 2.06937 R4 2.06946 -0.00000 -0.00001 0.00000 -0.00001 2.06946 R5 2.65193 -0.00000 0.00005 -0.00003 0.00002 2.65195 R6 2.64880 0.00001 -0.00004 0.00002 -0.00002 2.64878 R7 2.63602 -0.00000 -0.00004 0.00001 -0.00003 2.63600 R8 2.05563 0.00000 0.00000 0.00000 0.00000 2.05564 R9 2.64160 0.00000 0.00004 -0.00001 0.00003 2.64163 R10 2.05295 -0.00000 -0.00000 -0.00000 -0.00000 2.05295 R11 2.63792 -0.00000 -0.00004 0.00001 -0.00003 2.63789 R12 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R13 2.63978 -0.00000 0.00004 -0.00001 0.00002 2.63980 R14 2.05292 0.00000 -0.00000 0.00000 0.00000 2.05292 R15 2.05480 -0.00000 -0.00000 0.00000 -0.00000 2.05480 R16 2.73921 0.00003 0.00008 0.00008 0.00016 2.73937 R17 2.81107 -0.00004 -0.00011 -0.00013 -0.00024 2.81083 R18 2.07190 -0.00000 0.00001 -0.00000 0.00000 2.07190 R19 1.91929 0.00001 0.00003 -0.00000 0.00003 1.91932 R20 1.92207 0.00001 0.00004 -0.00001 0.00003 1.92210 R21 2.16668 0.00001 -0.00001 0.00000 -0.00001 2.16667 R22 1.90924 -0.00000 -0.00001 -0.00001 -0.00002 1.90922 A1 1.98191 0.00001 -0.00007 0.00009 0.00002 1.98193 A2 1.94223 -0.00000 -0.00003 0.00000 -0.00003 1.94220 A3 1.93705 0.00000 0.00010 -0.00004 0.00006 1.93710 A4 1.82635 -0.00000 -0.00003 -0.00001 -0.00005 1.82630 A5 1.89383 -0.00001 -0.00000 -0.00003 -0.00003 1.89380 A6 1.87642 0.00000 0.00003 -0.00000 0.00003 1.87644 A7 2.10215 -0.00000 -0.00009 0.00006 -0.00004 2.10211 A8 2.10648 0.00000 0.00008 -0.00005 0.00003 2.10651 A9 2.07437 -0.00000 0.00001 -0.00000 0.00001 2.07438 A10 2.10460 -0.00000 -0.00000 -0.00000 -0.00001 2.10459 A11 2.08989 -0.00000 -0.00003 -0.00000 -0.00004 2.08986 A12 2.08864 0.00000 0.00003 0.00001 0.00004 2.08868 A13 2.09640 0.00000 -0.00001 0.00001 0.00000 2.09640 A14 2.09012 -0.00000 0.00003 -0.00001 0.00002 2.09013 A15 2.09666 -0.00000 -0.00002 0.00000 -0.00002 2.09664 A16 2.09013 0.00000 0.00001 -0.00001 0.00000 2.09013 A17 2.09616 -0.00000 -0.00001 -0.00000 -0.00002 2.09614 A18 2.09688 0.00000 0.00001 0.00001 0.00001 2.09689 A19 2.09561 -0.00000 0.00000 -0.00001 -0.00000 2.09560 A20 2.09798 0.00000 0.00001 0.00001 0.00002 2.09800 A21 2.08959 -0.00000 -0.00002 -0.00000 -0.00002 2.08957 A22 2.10525 0.00000 -0.00001 0.00001 -0.00000 2.10525 A23 2.08915 0.00000 0.00003 0.00001 0.00004 2.08919 A24 2.08871 -0.00000 -0.00002 -0.00001 -0.00004 2.08868 A25 2.05436 -0.00001 0.00008 -0.00009 -0.00001 2.05435 A26 1.92392 0.00002 -0.00009 0.00017 0.00008 1.92400 A27 1.90036 -0.00000 -0.00006 -0.00002 -0.00008 1.90029 A28 1.84650 -0.00001 0.00007 -0.00006 0.00002 1.84651 A29 1.90853 0.00001 -0.00005 0.00001 -0.00004 1.90849 A30 1.81491 -0.00000 0.00004 -0.00000 0.00004 1.81495 A31 1.92603 -0.00001 -0.00017 -0.00007 -0.00024 1.92579 A32 1.94066 -0.00000 -0.00009 -0.00005 -0.00014 1.94052 A33 1.89823 0.00000 -0.00017 -0.00004 -0.00021 1.89802 A34 3.19593 -0.00002 -0.00024 -0.00014 -0.00038 3.19555 A35 3.13845 -0.00000 0.00023 -0.00019 0.00004 3.13849 A36 3.16001 0.00000 0.00029 -0.00027 0.00002 3.16004 A37 3.13044 0.00000 -0.00029 0.00017 -0.00012 3.13033 D1 -1.35336 -0.00000 -0.00037 -0.00002 -0.00039 -1.35375 D2 1.76754 -0.00000 -0.00035 -0.00004 -0.00040 1.76714 D3 0.70192 -0.00000 -0.00047 0.00002 -0.00046 0.70146 D4 -2.46037 0.00000 -0.00046 -0.00000 -0.00047 -2.46084 D5 2.79083 -0.00000 -0.00039 -0.00002 -0.00041 2.79042 D6 -0.37146 0.00000 -0.00038 -0.00004 -0.00042 -0.37188 D7 -3.11755 -0.00000 -0.00037 -0.00003 -0.00039 -3.11794 D8 -0.99844 -0.00001 -0.00028 -0.00003 -0.00031 -0.99875 D9 0.98202 -0.00000 -0.00031 0.00005 -0.00026 0.98176 D10 1.04431 -0.00000 -0.00027 -0.00007 -0.00034 1.04398 D11 -3.11976 -0.00000 -0.00018 -0.00007 -0.00025 -3.12002 D12 -1.13930 0.00000 -0.00021 0.00001 -0.00020 -1.13950 D13 -0.95487 -0.00000 -0.00029 -0.00004 -0.00033 -0.95520 D14 1.16424 -0.00000 -0.00020 -0.00004 -0.00025 1.16399 D15 -3.13848 0.00000 -0.00023 0.00003 -0.00020 -3.13868 D16 3.11867 0.00000 -0.00003 0.00005 0.00002 3.11869 D17 -0.03376 0.00000 -0.00009 0.00007 -0.00002 -0.03377 D18 -0.00261 0.00000 -0.00004 0.00007 0.00003 -0.00258 D19 3.12815 -0.00000 -0.00010 0.00009 -0.00001 3.12815 D20 -3.11848 -0.00000 0.00002 -0.00002 0.00000 -3.11848 D21 0.03565 -0.00000 0.00015 -0.00006 0.00009 0.03573 D22 0.00274 -0.00000 0.00003 -0.00004 -0.00001 0.00273 D23 -3.12632 0.00000 0.00016 -0.00008 0.00008 -3.12624 D24 -0.00022 -0.00000 0.00001 -0.00004 -0.00003 -0.00024 D25 3.13610 -0.00000 -0.00001 -0.00005 -0.00007 3.13603 D26 -3.13099 0.00000 0.00006 -0.00005 0.00001 -3.13098 D27 0.00533 -0.00000 0.00004 -0.00007 -0.00003 0.00530 D28 0.00294 -0.00000 0.00004 -0.00003 0.00000 0.00295 D29 3.13897 -0.00000 -0.00001 -0.00000 -0.00001 3.13895 D30 -3.13335 0.00000 0.00006 -0.00002 0.00004 -3.13331 D31 0.00267 -0.00000 0.00001 0.00001 0.00003 0.00270 D32 -0.00281 0.00000 -0.00004 0.00007 0.00002 -0.00279 D33 3.13380 -0.00000 -0.00008 0.00005 -0.00003 3.13377 D34 -3.13883 0.00000 0.00000 0.00003 0.00003 -3.13880 D35 -0.00222 -0.00000 -0.00004 0.00002 -0.00002 -0.00223 D36 -0.00005 -0.00000 0.00001 -0.00003 -0.00002 -0.00006 D37 3.12901 -0.00000 -0.00012 0.00001 -0.00010 3.12891 D38 -3.13669 0.00000 0.00005 -0.00002 0.00003 -3.13665 D39 -0.00763 -0.00000 -0.00008 0.00002 -0.00005 -0.00768 D40 -1.59952 0.00001 0.00101 0.00013 0.00114 -1.59838 D41 0.50848 0.00000 0.00062 0.00000 0.00062 0.50910 D42 2.52509 0.00000 0.00101 0.00002 0.00103 2.52612 D43 -1.65009 -0.00001 0.00062 -0.00011 0.00051 -1.64959 D44 0.58005 0.00000 0.00095 0.00004 0.00099 0.58104 D45 2.68805 -0.00001 0.00056 -0.00009 0.00047 2.68852 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001253 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-3.071539D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5574 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4017 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0864 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4495 -DE/DX = 0.0 ! ! R17 R(13,17) 1.4876 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0156 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0171 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1466 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0103 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.5551 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.2816 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.9847 -DE/DX = 0.0 ! ! A4 A(13,1,21) 104.642 -DE/DX = 0.0 ! ! A5 A(13,1,22) 108.5087 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.5107 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4441 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6927 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8529 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5846 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.742 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.6705 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1147 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7549 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1297 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7558 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.101 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1424 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0694 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2054 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7246 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.6222 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.6995 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6745 -DE/DX = 0.0 ! ! A25 A(1,13,14) 117.7062 -DE/DX = 0.0 ! ! A26 A(1,13,17) 110.2324 -DE/DX = 0.0 ! ! A27 A(1,13,20) 108.8828 -DE/DX = 0.0 ! ! A28 A(14,13,17) 105.7964 -DE/DX = 0.0 ! ! A29 A(14,13,20) 109.3507 -DE/DX = 0.0 ! ! A30 A(17,13,20) 103.9866 -DE/DX = 0.0 ! ! A31 A(13,14,15) 110.3535 -DE/DX = 0.0 ! ! A32 A(13,14,16) 111.1917 -DE/DX = 0.0 ! ! A33 A(15,14,16) 108.7604 -DE/DX = 0.0 ! ! A34 L(13,17,18,3,-1) 183.113 -DE/DX = 0.0 ! ! A35 L(17,18,19,5,-1) 179.8199 -DE/DX = 0.0 ! ! A36 L(13,17,18,3,-2) 181.0554 -DE/DX = 0.0 ! ! A37 L(17,18,19,5,-2) 179.3612 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -77.5418 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 101.2725 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 40.2168 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) -140.9689 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 159.9026 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -21.2831 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -178.6226 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -57.2065 -DE/DX = 0.0 ! ! D9 D(2,1,13,20) 56.2658 -DE/DX = 0.0 ! ! D10 D(21,1,13,14) 59.8347 -DE/DX = 0.0 ! ! D11 D(21,1,13,17) -178.7492 -DE/DX = 0.0 ! ! D12 D(21,1,13,20) -65.2769 -DE/DX = 0.0 ! ! D13 D(22,1,13,14) -54.7103 -DE/DX = 0.0 ! ! D14 D(22,1,13,17) 66.7058 -DE/DX = 0.0 ! ! D15 D(22,1,13,20) -179.8219 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.6864 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.9341 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.1495 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) 179.23 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.6759 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 2.0424 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.157 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.1247 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.0123 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 179.6851 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) -179.3923 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) 0.3052 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.1687 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 179.8495 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -179.5276 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 0.1532 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.1612 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 179.5537 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -179.8419 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) -0.127 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) -0.0027 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 179.2792 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.7189 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) -0.437 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -91.6457 -DE/DX = 0.0 ! ! D41 D(1,13,14,16) 29.134 -DE/DX = 0.0 ! ! D42 D(17,13,14,15) 144.6771 -DE/DX = 0.0 ! ! D43 D(17,13,14,16) -94.5433 -DE/DX = 0.0 ! ! D44 D(20,13,14,15) 33.2343 -DE/DX = 0.0 ! ! D45 D(20,13,14,16) 154.0139 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024219 0.037932 -0.411788 2 6 0 1.376942 0.592990 -0.267621 3 6 0 1.964863 1.320166 -1.314011 4 6 0 3.245074 1.856165 -1.174097 5 6 0 3.956111 1.672668 0.015362 6 6 0 3.381695 0.948123 1.061158 7 6 0 2.099642 0.411777 0.919637 8 1 0 1.663043 -0.161508 1.733928 9 1 0 3.930610 0.794900 1.986033 10 1 0 4.954098 2.088119 0.123188 11 1 0 3.689318 2.412455 -1.994705 12 1 0 1.421972 1.458865 -2.246389 13 6 0 -1.139870 1.108807 -0.227587 14 7 0 -2.518016 0.668531 -0.317048 15 1 0 -2.855343 0.755268 -1.271102 16 1 0 -2.614311 -0.300333 -0.022852 17 6 0 -1.009571 1.764084 1.101491 18 7 0 -0.966549 2.244013 2.141883 19 1 0 -0.926274 2.676565 3.054045 20 1 0 -0.971528 1.923132 -0.942170 21 1 0 -0.190624 -0.365216 -1.416257 22 1 0 -0.199976 -0.773568 0.302250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513977 0.000000 3 C 2.532701 1.403341 0.000000 4 C 3.817769 2.430478 1.394924 0.000000 5 C 4.324100 2.810319 2.420033 1.397876 0.000000 6 C 3.820768 2.431215 2.790565 2.416520 1.395925 7 C 2.534410 1.401682 2.415060 2.789622 2.419511 8 H 2.736918 2.158082 3.402408 3.876910 3.402326 9 H 4.686493 3.411882 3.876900 3.403331 2.157468 10 H 5.410462 3.896689 3.404529 2.158127 1.086372 11 H 4.683411 3.411796 2.151787 1.086374 2.158433 12 H 2.734278 2.160391 1.087795 2.152060 3.403394 13 C 1.557363 2.569438 3.296112 4.547764 5.132834 14 N 2.574035 3.896004 4.638401 5.946278 6.559962 15 H 3.044381 4.352649 4.853384 6.199716 6.992318 16 H 2.640885 4.097321 5.026126 6.348877 6.860367 17 C 2.498106 2.990214 3.857327 4.825846 5.083899 18 N 3.503714 3.744801 4.624918 5.374375 5.392690 19 H 4.448379 4.547477 5.410952 5.995863 5.837729 20 H 2.175472 2.782014 3.020633 4.223506 5.026054 21 H 1.095070 2.166746 2.738081 4.098438 4.837139 22 H 1.095113 2.163078 3.417974 4.578588 4.831090 6 7 8 9 10 6 C 0.000000 7 C 1.396909 0.000000 8 H 2.153524 1.087356 0.000000 9 H 1.086360 2.153236 2.473890 0.000000 10 H 2.156810 3.404758 4.299575 2.487999 0.000000 11 H 3.402528 3.875973 4.963242 4.303601 2.488037 12 H 3.878304 3.402844 4.304259 4.964626 4.299624 13 C 4.704385 3.506624 3.649323 5.541517 6.182115 14 N 6.064999 4.787283 4.730404 6.848717 7.618499 15 H 6.661627 5.428554 5.503316 7.527261 8.044123 16 H 6.219792 4.859706 4.626154 6.933336 7.937685 17 C 4.466614 3.395440 3.354213 5.111469 6.052060 18 N 4.664174 3.775248 3.587159 5.109440 6.257275 19 H 5.051506 4.340637 4.062256 5.317013 6.596588 20 H 4.890247 3.896486 4.295135 5.820501 6.022894 21 H 4.541355 3.362356 3.660771 5.468639 5.903974 22 H 4.045804 2.659784 2.427995 4.728314 5.897948 11 12 13 14 15 11 H 0.000000 12 H 2.472557 0.000000 13 C 5.305022 3.280417 0.000000 14 N 6.662342 4.457633 1.449529 0.000000 15 H 6.789879 4.443159 2.038814 1.015643 0.000000 16 H 7.140249 4.932593 2.049773 1.017114 1.652428 17 C 5.664484 4.148960 1.487554 2.342627 3.170770 18 N 6.230315 5.057511 2.633082 3.306892 4.175209 19 H 6.845678 5.923821 3.643157 4.234396 5.110732 20 H 4.803202 2.765027 1.096400 2.087206 2.240728 21 H 4.806663 2.572325 2.118194 2.773742 2.894354 22 H 5.527509 3.756332 2.169668 2.799373 3.444380 16 17 18 19 20 16 H 0.000000 17 C 2.846253 0.000000 18 N 3.724901 1.146558 0.000000 19 H 4.602030 2.156855 1.010328 0.000000 20 H 2.913362 2.050194 3.100704 4.066871 0.000000 21 H 2.796435 3.397595 4.480010 5.456849 2.463961 22 H 2.481664 2.780991 3.616306 4.472504 3.068560 21 22 21 H 0.000000 22 H 1.766382 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868702 -0.872533 0.848686 2 6 0 0.539922 -0.479937 0.456547 3 6 0 1.263020 -1.252755 -0.465000 4 6 0 2.550808 -0.878689 -0.849041 5 6 0 3.134242 0.274693 -0.316713 6 6 0 2.424766 1.048681 0.603175 7 6 0 1.135281 0.672833 0.987002 8 1 0 0.592968 1.273958 1.712874 9 1 0 2.873922 1.942462 1.026956 10 1 0 4.138127 0.564479 -0.614106 11 1 0 3.100416 -1.489697 -1.559540 12 1 0 0.819791 -2.157048 -0.876217 13 6 0 -1.938078 -0.505465 -0.222331 14 7 0 -3.322920 -0.813860 0.074718 15 1 0 -3.562523 -1.736333 -0.276231 16 1 0 -3.498441 -0.789149 1.076268 17 6 0 -1.900450 0.953963 -0.507760 18 7 0 -1.931379 2.083207 -0.703838 19 1 0 -1.955327 3.076522 -0.886911 20 1 0 -1.659063 -0.969241 -1.175828 21 1 0 -0.959747 -1.956999 0.970423 22 1 0 -1.154885 -0.409132 1.798755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1078485 0.6784204 0.5919113 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.47705 -14.35926 -10.36945 -10.30628 -10.22465 Alpha occ. eigenvalues -- -10.21234 -10.20025 -10.19993 -10.19838 -10.19811 Alpha occ. eigenvalues -- -10.19751 -1.04660 -0.94418 -0.86704 -0.80955 Alpha occ. eigenvalues -- -0.76104 -0.75283 -0.72348 -0.68633 -0.61547 Alpha occ. eigenvalues -- -0.59733 -0.57084 -0.53006 -0.51573 -0.49424 Alpha occ. eigenvalues -- -0.48147 -0.46738 -0.46066 -0.44730 -0.42759 Alpha occ. eigenvalues -- -0.42377 -0.41692 -0.39414 -0.36992 -0.35455 Alpha occ. eigenvalues -- -0.34830 -0.28917 -0.26021 -0.25557 Alpha virt. eigenvalues -- -0.06869 -0.06395 -0.01478 -0.01107 0.04249 Alpha virt. eigenvalues -- 0.07525 0.08938 0.09887 0.11669 0.12649 Alpha virt. eigenvalues -- 0.13669 0.15073 0.15982 0.16512 0.16925 Alpha virt. eigenvalues -- 0.18971 0.19425 0.21591 0.23342 0.25524 Alpha virt. eigenvalues -- 0.29178 0.30014 0.31664 0.32513 0.33936 Alpha virt. eigenvalues -- 0.43564 0.45323 0.46660 0.48581 0.51229 Alpha virt. eigenvalues -- 0.52589 0.53396 0.54116 0.55714 0.56970 Alpha virt. eigenvalues -- 0.58500 0.58911 0.59400 0.60806 0.60984 Alpha virt. eigenvalues -- 0.62924 0.63265 0.65621 0.66037 0.67992 Alpha virt. eigenvalues -- 0.69802 0.71793 0.71839 0.74568 0.76504 Alpha virt. eigenvalues -- 0.77656 0.81440 0.82480 0.83372 0.83605 Alpha virt. eigenvalues -- 0.84351 0.86093 0.86785 0.87705 0.89395 Alpha virt. eigenvalues -- 0.90499 0.91019 0.92343 0.94164 0.95181 Alpha virt. eigenvalues -- 0.96110 0.98402 0.99226 1.07764 1.11031 Alpha virt. eigenvalues -- 1.14142 1.16232 1.17072 1.19750 1.24873 Alpha virt. eigenvalues -- 1.27938 1.29883 1.30581 1.37626 1.38755 Alpha virt. eigenvalues -- 1.41589 1.42849 1.43456 1.46673 1.47633 Alpha virt. eigenvalues -- 1.48075 1.48825 1.50350 1.55143 1.59394 Alpha virt. eigenvalues -- 1.64096 1.68545 1.72997 1.76934 1.78461 Alpha virt. eigenvalues -- 1.80461 1.83394 1.84803 1.87751 1.89778 Alpha virt. eigenvalues -- 1.90617 1.92152 1.96004 1.97475 2.03258 Alpha virt. eigenvalues -- 2.03564 2.04616 2.05536 2.10963 2.12824 Alpha virt. eigenvalues -- 2.13380 2.15353 2.18906 2.20858 2.24717 Alpha virt. eigenvalues -- 2.28791 2.29852 2.32816 2.37322 2.39911 Alpha virt. eigenvalues -- 2.43705 2.52593 2.57225 2.60296 2.62602 Alpha virt. eigenvalues -- 2.65021 2.66988 2.71599 2.73309 2.73933 Alpha virt. eigenvalues -- 2.76497 2.79266 2.88052 2.95434 3.04125 Alpha virt. eigenvalues -- 3.23853 3.39654 3.76286 4.05847 4.08579 Alpha virt. eigenvalues -- 4.10863 4.16658 4.17888 4.32445 4.35083 Alpha virt. eigenvalues -- 4.41400 4.68123 4.69259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258016 0.311293 -0.059522 0.005958 0.000330 0.006296 2 C 0.311293 4.718665 0.540495 -0.021815 -0.034608 -0.024001 3 C -0.059522 0.540495 4.968110 0.528850 -0.037387 -0.044909 4 C 0.005958 -0.021815 0.528850 4.872634 0.543268 -0.027788 5 C 0.000330 -0.034608 -0.037387 0.543268 4.868017 0.547381 6 C 0.006296 -0.024001 -0.044909 -0.027788 0.547381 4.875923 7 C -0.052508 0.542105 -0.042418 -0.044925 -0.037502 0.522758 8 H -0.008820 -0.044515 0.005559 0.000298 0.004560 -0.040215 9 H -0.000165 0.003759 0.000727 0.004399 -0.041110 0.361426 10 H 0.000006 0.000614 0.004631 -0.041450 0.363162 -0.041556 11 H -0.000170 0.003675 -0.038427 0.361578 -0.041066 0.004406 12 H -0.007397 -0.046072 0.359924 -0.039854 0.004559 0.000303 13 C 0.352977 -0.042857 -0.002957 0.000068 0.000008 -0.000032 14 N -0.047216 0.004534 0.000037 0.000000 -0.000000 0.000000 15 H 0.000875 -0.000045 -0.000007 -0.000000 0.000000 -0.000000 16 H -0.002628 0.000326 0.000009 -0.000000 0.000000 0.000000 17 C -0.069903 0.007787 -0.000572 -0.000045 -0.000023 -0.000111 18 N -0.003324 -0.002741 -0.000116 0.000010 0.000010 -0.000053 19 H -0.000071 -0.000011 -0.000001 0.000000 0.000000 -0.000002 20 H -0.031216 -0.001775 0.004460 -0.000112 0.000000 0.000003 21 H 0.360737 -0.020513 -0.004161 0.000054 0.000018 -0.000159 22 H 0.363102 -0.028318 0.003968 -0.000153 0.000004 0.000164 7 8 9 10 11 12 1 C -0.052508 -0.008820 -0.000165 0.000006 -0.000170 -0.007397 2 C 0.542105 -0.044515 0.003759 0.000614 0.003675 -0.046072 3 C -0.042418 0.005559 0.000727 0.004631 -0.038427 0.359924 4 C -0.044925 0.000298 0.004399 -0.041450 0.361578 -0.039854 5 C -0.037502 0.004560 -0.041110 0.363162 -0.041066 0.004559 6 C 0.522758 -0.040215 0.361426 -0.041556 0.004406 0.000303 7 C 4.973155 0.359328 -0.038193 0.004644 0.000741 0.005448 8 H 0.359328 0.567466 -0.005112 -0.000162 0.000015 -0.000157 9 H -0.038193 -0.005112 0.564697 -0.005166 -0.000168 0.000015 10 H 0.004644 -0.000162 -0.005166 0.566471 -0.005115 -0.000163 11 H 0.000741 0.000015 -0.000168 -0.005115 0.564599 -0.005139 12 H 0.005448 -0.000157 0.000015 -0.000163 -0.005139 0.568116 13 C -0.005001 0.000215 -0.000001 0.000000 -0.000001 -0.000154 14 N -0.000007 -0.000013 -0.000000 0.000000 -0.000000 -0.000038 15 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000002 16 H -0.000006 0.000004 -0.000000 0.000000 0.000000 0.000001 17 C 0.007456 0.000509 0.000001 -0.000000 -0.000001 0.000200 18 N -0.001281 -0.000063 -0.000001 0.000000 -0.000000 0.000002 19 H -0.000004 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000064 0.000019 0.000000 -0.000000 0.000004 0.001381 21 H 0.002886 0.000061 0.000002 -0.000000 -0.000005 0.003403 22 H -0.003483 0.005445 -0.000007 -0.000000 0.000002 0.000032 13 14 15 16 17 18 1 C 0.352977 -0.047216 0.000875 -0.002628 -0.069903 -0.003324 2 C -0.042857 0.004534 -0.000045 0.000326 0.007787 -0.002741 3 C -0.002957 0.000037 -0.000007 0.000009 -0.000572 -0.000116 4 C 0.000068 0.000000 -0.000000 -0.000000 -0.000045 0.000010 5 C 0.000008 -0.000000 0.000000 0.000000 -0.000023 0.000010 6 C -0.000032 0.000000 -0.000000 0.000000 -0.000111 -0.000053 7 C -0.005001 -0.000007 0.000001 -0.000006 0.007456 -0.001281 8 H 0.000215 -0.000013 0.000000 0.000004 0.000509 -0.000063 9 H -0.000001 -0.000000 0.000000 -0.000000 0.000001 -0.000001 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000001 -0.000000 0.000000 0.000000 -0.000001 -0.000000 12 H -0.000154 -0.000038 0.000002 0.000001 0.000200 0.000002 13 C 4.988529 0.339652 -0.031940 -0.038138 0.231713 -0.052309 14 N 0.339652 6.891931 0.323060 0.322930 -0.074186 -0.009862 15 H -0.031940 0.323060 0.364579 -0.024672 0.007735 0.000137 16 H -0.038138 0.322930 -0.024672 0.377710 -0.002708 0.000221 17 C 0.231713 -0.074186 0.007735 -0.002708 4.678903 0.566522 18 N -0.052309 -0.009862 0.000137 0.000221 0.566522 6.727236 19 H 0.000239 -0.000150 0.000003 0.000002 -0.045565 0.326793 20 H 0.388333 -0.028616 -0.007513 0.004185 -0.052796 -0.002648 21 H -0.037532 0.001847 0.001197 0.000028 0.006683 0.000002 22 H -0.029261 -0.002507 -0.000230 0.004496 -0.010978 -0.000293 19 20 21 22 1 C -0.000071 -0.031216 0.360737 0.363102 2 C -0.000011 -0.001775 -0.020513 -0.028318 3 C -0.000001 0.004460 -0.004161 0.003968 4 C 0.000000 -0.000112 0.000054 -0.000153 5 C 0.000000 0.000000 0.000018 0.000004 6 C -0.000002 0.000003 -0.000159 0.000164 7 C -0.000004 0.000064 0.002886 -0.003483 8 H -0.000001 0.000019 0.000061 0.005445 9 H -0.000000 0.000000 0.000002 -0.000007 10 H 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000004 -0.000005 0.000002 12 H -0.000000 0.001381 0.003403 0.000032 13 C 0.000239 0.388333 -0.037532 -0.029261 14 N -0.000150 -0.028616 0.001847 -0.002507 15 H 0.000003 -0.007513 0.001197 -0.000230 16 H 0.000002 0.004185 0.000028 0.004496 17 C -0.045565 -0.052796 0.006683 -0.010978 18 N 0.326793 -0.002648 0.000002 -0.000293 19 H 0.265758 -0.000062 0.000001 -0.000011 20 H -0.000062 0.460372 -0.004645 0.004247 21 H 0.000001 -0.004645 0.508002 -0.026157 22 H -0.000011 0.004247 -0.026157 0.523429 Mulliken charges: 1 1 C -0.376649 2 C 0.134018 3 C -0.186293 4 C -0.140974 5 C -0.139621 6 C -0.139835 7 C -0.193259 8 H 0.155579 9 H 0.154897 10 H 0.154083 11 H 0.155070 12 H 0.155586 13 C -0.061550 14 N -0.721398 15 H 0.366817 16 H 0.358239 17 C 0.749377 18 N -0.548240 19 H 0.453082 20 H 0.266315 21 H 0.208249 22 H 0.196507 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028107 2 C 0.134018 3 C -0.030707 4 C 0.014096 5 C 0.014462 6 C 0.015062 7 C -0.037680 13 C 0.204765 14 N 0.003658 17 C 0.749377 18 N -0.095158 Electronic spatial extent (au): = 1945.6520 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9380 Y= 3.4740 Z= -1.3896 Tot= 8.7757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6490 YY= -36.1109 ZZ= -57.1762 XY= -3.0228 XZ= -1.1521 YZ= -1.9980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9963 YY= 8.5345 ZZ= -12.5308 XY= -3.0228 XZ= -1.1521 YZ= -1.9980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2100 YYY= 53.9178 ZZZ= -1.2917 XYY= -54.1629 XXY= 6.5441 XXZ= -5.1278 XZZ= -18.1511 YZZ= 4.2383 YYZ= -18.9684 XYZ= 17.4313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1652.8112 YYYY= -278.9739 ZZZZ= -238.8215 XXXY= 59.8922 XXXZ= -66.1412 YYYX= -89.5472 YYYZ= -47.9111 ZZZX= -5.5947 ZZZY= -4.3449 XXYY= -249.3443 XXZZ= -309.2361 YYZZ= -99.1594 XXYZ= -8.1236 YYXZ= 37.0624 ZZXY= -7.2443 N-N= 5.584807233237D+02 E-N=-2.167498520856D+03 KE= 4.542951515815D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C9H11N2(1+)\BESSELMAN\01-Jan -2021\0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Conn ectivity\\C9H11N2(+1) alpha-aminonitrile protonated at nitrile in wate r\\1,1\C,-0.0242186404,0.0379322486,-0.4117877221\C,1.3769424781,0.592 9904403,-0.2676207401\C,1.9648630606,1.3201655503,-1.3140105054\C,3.24 50742109,1.8561652735,-1.1740965453\C,3.956110858,1.6726675352,0.01536 22882\C,3.381695328,0.9481225323,1.0611580429\C,2.0996419936,0.4117768 954,0.9196369726\H,1.6630430211,-0.1615077336,1.7339275106\H,3.9306096 077,0.7949001994,1.9860332819\H,4.9540981982,2.0881189376,0.1231876654 \H,3.6893182109,2.4124546256,-1.9947046707\H,1.4219720897,1.4588645188 ,-2.2463890833\C,-1.1398697611,1.1088065899,-0.2275869639\N,-2.5180159 767,0.6685305727,-0.3170484093\H,-2.8553431272,0.7552683478,-1.2711017 114\H,-2.6143111444,-0.3003327052,-0.022851985\C,-1.0095711517,1.76408 44724,1.1014914927\N,-0.9665486316,2.2440125964,2.1418826398\H,-0.9262 739937,2.6765645438,3.0540445146\H,-0.9715276253,1.9231319586,-0.94216 96656\H,-0.1906239199,-0.3652157019,-1.4162570522\H,-0.1999760447,-0.7 735677579,0.3022502257\\Version=ES64L-G16RevC.01\State=1-A\HF=-458.865 9642\RMSD=9.718e-09\RMSF=1.323e-05\Dipole=-3.0386,0.7145341,1.475416\Q uadrupole=2.4225352,-7.4625618,5.0400266,1.2834473,-2.4632433,4.973744 3\PG=C01 [X(C9H11N2)]\\@ The archive entry for this job was punched. THE VALUE OF PHILOSOPHY IS, IN FACT, TO BE SOUGHT LARGELY IN ITS VERY UNCERTAINTY. THE MAN WHO HAS NO TINCTURE OF PHILOSOPHY GOES THROUGH LIFE IMPRISONED IN THE PREJUDICES DERIVED FROM COMMON SENSE, FROM THE HABITUAL BELIEFS OF HIS AGE OR HIS NATION, AND FROM CONVICTIONS WHICH HAVE GROWN UP IN HIS MIND WITHOUT THE CO-OPERATION OR CONSENT OF HIS DELIBERATE REASON. TO SUCH A MAN THE WORLD TENDS TO BE DEFINITE, FINITE, OBVIOUS; COMMON OBJECTS ROUSE NO QUESTIONS, AND UNFAMILIAR POSSIBILITIES ARE CONTEMPTUOUSLY REJECTED. -- BERTRAND RUSSELL Job cpu time: 0 days 2 hours 9 minutes 31.2 seconds. Elapsed time: 0 days 0 hours 11 minutes 3.1 seconds. File lengths (MBytes): RWF= 129 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 06:55:48 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.chk" ------------------------------------------------------------- C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water ------------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0242186404,0.0379322486,-0.4117877221 C,0,1.3769424781,0.5929904403,-0.2676207401 C,0,1.9648630606,1.3201655503,-1.3140105054 C,0,3.2450742109,1.8561652735,-1.1740965453 C,0,3.956110858,1.6726675352,0.0153622882 C,0,3.381695328,0.9481225323,1.0611580429 C,0,2.0996419936,0.4117768954,0.9196369726 H,0,1.6630430211,-0.1615077336,1.7339275106 H,0,3.9306096077,0.7949001994,1.9860332819 H,0,4.9540981982,2.0881189376,0.1231876654 H,0,3.6893182109,2.4124546256,-1.9947046707 H,0,1.4219720897,1.4588645188,-2.2463890833 C,0,-1.1398697611,1.1088065899,-0.2275869639 N,0,-2.5180159767,0.6685305727,-0.3170484093 H,0,-2.8553431272,0.7552683478,-1.2711017114 H,0,-2.6143111444,-0.3003327052,-0.022851985 C,0,-1.0095711517,1.7640844724,1.1014914927 N,0,-0.9665486316,2.2440125964,2.1418826398 H,0,-0.9262739937,2.6765645438,3.0540445146 H,0,-0.9715276253,1.9231319586,-0.9421696656 H,0,-0.1906239199,-0.3652157019,-1.4162570522 H,0,-0.1999760447,-0.7735677579,0.3022502257 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.514 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5574 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0951 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0951 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4033 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4017 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3949 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3979 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0864 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3959 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0864 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3969 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0864 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.4495 calculate D2E/DX2 analytically ! ! R17 R(13,17) 1.4876 calculate D2E/DX2 analytically ! ! R18 R(13,20) 1.0964 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0156 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0171 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.1466 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.0103 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 113.5551 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 111.2816 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 110.9847 calculate D2E/DX2 analytically ! ! A4 A(13,1,21) 104.642 calculate D2E/DX2 analytically ! ! A5 A(13,1,22) 108.5087 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.5107 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4441 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.6927 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.8529 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5846 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.742 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.6705 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1147 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7549 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1297 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7558 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.101 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.1424 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.0694 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.2054 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.7246 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.6222 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.6995 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6745 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 117.7062 calculate D2E/DX2 analytically ! ! A26 A(1,13,17) 110.2324 calculate D2E/DX2 analytically ! ! A27 A(1,13,20) 108.8828 calculate D2E/DX2 analytically ! ! A28 A(14,13,17) 105.7964 calculate D2E/DX2 analytically ! ! A29 A(14,13,20) 109.3507 calculate D2E/DX2 analytically ! ! A30 A(17,13,20) 103.9866 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 110.3535 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 111.1917 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 108.7604 calculate D2E/DX2 analytically ! ! A34 L(13,17,18,3,-1) 183.113 calculate D2E/DX2 analytically ! ! A35 L(17,18,19,5,-1) 179.8199 calculate D2E/DX2 analytically ! ! A36 L(13,17,18,3,-2) 181.0554 calculate D2E/DX2 analytically ! ! A37 L(17,18,19,5,-2) 179.3612 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -77.5418 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 101.2725 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 40.2168 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,7) -140.9689 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 159.9026 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,7) -21.2831 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -178.6226 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,17) -57.2065 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,20) 56.2658 calculate D2E/DX2 analytically ! ! D10 D(21,1,13,14) 59.8347 calculate D2E/DX2 analytically ! ! D11 D(21,1,13,17) -178.7492 calculate D2E/DX2 analytically ! ! D12 D(21,1,13,20) -65.2769 calculate D2E/DX2 analytically ! ! D13 D(22,1,13,14) -54.7103 calculate D2E/DX2 analytically ! ! D14 D(22,1,13,17) 66.7058 calculate D2E/DX2 analytically ! ! D15 D(22,1,13,20) -179.8219 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 178.6864 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,12) -1.9341 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) -0.1495 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,12) 179.23 calculate D2E/DX2 analytically ! ! D20 D(1,2,7,6) -178.6759 calculate D2E/DX2 analytically ! ! D21 D(1,2,7,8) 2.0424 calculate D2E/DX2 analytically ! ! D22 D(3,2,7,6) 0.157 calculate D2E/DX2 analytically ! ! D23 D(3,2,7,8) -179.1247 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -0.0123 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,11) 179.6851 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,5) -179.3923 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,11) 0.3052 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 0.1687 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,10) 179.8495 calculate D2E/DX2 analytically ! ! D30 D(11,4,5,6) -179.5276 calculate D2E/DX2 analytically ! ! D31 D(11,4,5,10) 0.1532 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,7) -0.1612 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,9) 179.5537 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,7) -179.8419 calculate D2E/DX2 analytically ! ! D35 D(10,5,6,9) -0.127 calculate D2E/DX2 analytically ! ! D36 D(5,6,7,2) -0.0027 calculate D2E/DX2 analytically ! ! D37 D(5,6,7,8) 179.2792 calculate D2E/DX2 analytically ! ! D38 D(9,6,7,2) -179.7189 calculate D2E/DX2 analytically ! ! D39 D(9,6,7,8) -0.437 calculate D2E/DX2 analytically ! ! D40 D(1,13,14,15) -91.6457 calculate D2E/DX2 analytically ! ! D41 D(1,13,14,16) 29.134 calculate D2E/DX2 analytically ! ! D42 D(17,13,14,15) 144.6771 calculate D2E/DX2 analytically ! ! D43 D(17,13,14,16) -94.5433 calculate D2E/DX2 analytically ! ! D44 D(20,13,14,15) 33.2343 calculate D2E/DX2 analytically ! ! D45 D(20,13,14,16) 154.0139 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024219 0.037932 -0.411788 2 6 0 1.376942 0.592990 -0.267621 3 6 0 1.964863 1.320166 -1.314011 4 6 0 3.245074 1.856165 -1.174097 5 6 0 3.956111 1.672668 0.015362 6 6 0 3.381695 0.948123 1.061158 7 6 0 2.099642 0.411777 0.919637 8 1 0 1.663043 -0.161508 1.733928 9 1 0 3.930610 0.794900 1.986033 10 1 0 4.954098 2.088119 0.123188 11 1 0 3.689318 2.412455 -1.994705 12 1 0 1.421972 1.458865 -2.246389 13 6 0 -1.139870 1.108807 -0.227587 14 7 0 -2.518016 0.668531 -0.317048 15 1 0 -2.855343 0.755268 -1.271102 16 1 0 -2.614311 -0.300333 -0.022852 17 6 0 -1.009571 1.764084 1.101491 18 7 0 -0.966549 2.244013 2.141883 19 1 0 -0.926274 2.676565 3.054045 20 1 0 -0.971528 1.923132 -0.942170 21 1 0 -0.190624 -0.365216 -1.416257 22 1 0 -0.199976 -0.773568 0.302250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513977 0.000000 3 C 2.532701 1.403341 0.000000 4 C 3.817769 2.430478 1.394924 0.000000 5 C 4.324100 2.810319 2.420033 1.397876 0.000000 6 C 3.820768 2.431215 2.790565 2.416520 1.395925 7 C 2.534410 1.401682 2.415060 2.789622 2.419511 8 H 2.736918 2.158082 3.402408 3.876910 3.402326 9 H 4.686493 3.411882 3.876900 3.403331 2.157468 10 H 5.410462 3.896689 3.404529 2.158127 1.086372 11 H 4.683411 3.411796 2.151787 1.086374 2.158433 12 H 2.734278 2.160391 1.087795 2.152060 3.403394 13 C 1.557363 2.569438 3.296112 4.547764 5.132834 14 N 2.574035 3.896004 4.638401 5.946278 6.559962 15 H 3.044381 4.352649 4.853384 6.199716 6.992318 16 H 2.640885 4.097321 5.026126 6.348877 6.860367 17 C 2.498106 2.990214 3.857327 4.825846 5.083899 18 N 3.503714 3.744801 4.624918 5.374375 5.392690 19 H 4.448379 4.547477 5.410952 5.995863 5.837729 20 H 2.175472 2.782014 3.020633 4.223506 5.026054 21 H 1.095070 2.166746 2.738081 4.098438 4.837139 22 H 1.095113 2.163078 3.417974 4.578588 4.831090 6 7 8 9 10 6 C 0.000000 7 C 1.396909 0.000000 8 H 2.153524 1.087356 0.000000 9 H 1.086360 2.153236 2.473890 0.000000 10 H 2.156810 3.404758 4.299575 2.487999 0.000000 11 H 3.402528 3.875973 4.963242 4.303601 2.488037 12 H 3.878304 3.402844 4.304259 4.964626 4.299624 13 C 4.704385 3.506624 3.649323 5.541517 6.182115 14 N 6.064999 4.787283 4.730404 6.848717 7.618499 15 H 6.661627 5.428554 5.503316 7.527261 8.044123 16 H 6.219792 4.859706 4.626154 6.933336 7.937685 17 C 4.466614 3.395440 3.354213 5.111469 6.052060 18 N 4.664174 3.775248 3.587159 5.109440 6.257275 19 H 5.051506 4.340637 4.062256 5.317013 6.596588 20 H 4.890247 3.896486 4.295135 5.820501 6.022894 21 H 4.541355 3.362356 3.660771 5.468639 5.903974 22 H 4.045804 2.659784 2.427995 4.728314 5.897948 11 12 13 14 15 11 H 0.000000 12 H 2.472557 0.000000 13 C 5.305022 3.280417 0.000000 14 N 6.662342 4.457633 1.449529 0.000000 15 H 6.789879 4.443159 2.038814 1.015643 0.000000 16 H 7.140249 4.932593 2.049773 1.017114 1.652428 17 C 5.664484 4.148960 1.487554 2.342627 3.170770 18 N 6.230315 5.057511 2.633082 3.306892 4.175209 19 H 6.845678 5.923821 3.643157 4.234396 5.110732 20 H 4.803202 2.765027 1.096400 2.087206 2.240728 21 H 4.806663 2.572325 2.118194 2.773742 2.894354 22 H 5.527509 3.756332 2.169668 2.799373 3.444380 16 17 18 19 20 16 H 0.000000 17 C 2.846253 0.000000 18 N 3.724901 1.146558 0.000000 19 H 4.602030 2.156855 1.010328 0.000000 20 H 2.913362 2.050194 3.100704 4.066871 0.000000 21 H 2.796435 3.397595 4.480010 5.456849 2.463961 22 H 2.481664 2.780991 3.616306 4.472504 3.068560 21 22 21 H 0.000000 22 H 1.766382 0.000000 Stoichiometry C9H11N2(1+) Framework group C1[X(C9H11N2)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868702 -0.872533 0.848686 2 6 0 0.539922 -0.479937 0.456547 3 6 0 1.263020 -1.252755 -0.465000 4 6 0 2.550808 -0.878689 -0.849041 5 6 0 3.134242 0.274693 -0.316713 6 6 0 2.424766 1.048681 0.603175 7 6 0 1.135281 0.672833 0.987002 8 1 0 0.592968 1.273958 1.712874 9 1 0 2.873922 1.942462 1.026956 10 1 0 4.138127 0.564479 -0.614106 11 1 0 3.100416 -1.489697 -1.559540 12 1 0 0.819791 -2.157048 -0.876217 13 6 0 -1.938078 -0.505465 -0.222331 14 7 0 -3.322920 -0.813860 0.074718 15 1 0 -3.562523 -1.736333 -0.276231 16 1 0 -3.498441 -0.789149 1.076268 17 6 0 -1.900450 0.953963 -0.507760 18 7 0 -1.931379 2.083207 -0.703838 19 1 0 -1.955327 3.076522 -0.886911 20 1 0 -1.659063 -0.969241 -1.175828 21 1 0 -0.959747 -1.956999 0.970423 22 1 0 -1.154885 -0.409132 1.798755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1078485 0.6784204 0.5919113 Standard basis: 6-31G(d) (6D, 7F) There are 187 symmetry adapted cartesian basis functions of A symmetry. There are 187 symmetry adapted basis functions of A symmetry. 187 basis functions, 352 primitive gaussians, 187 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 558.4807233237 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 22. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 187 RedAO= T EigKep= 4.74D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Initial guess from the checkpoint file: "/scratch/webmo-13362/556634/Gau-4365.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= 9377472. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1603 1341. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 5.76D-15 for 1376 1331. Error on total polarization charges = 0.00655 SCF Done: E(RB3LYP) = -458.865964168 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 187 NBasis= 187 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 187 NOA= 39 NOB= 39 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=166655116. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 8.37D-15 1.45D-09 XBig12= 1.15D+02 5.62D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.37D-15 1.45D-09 XBig12= 1.50D+01 6.57D-01. 66 vectors produced by pass 2 Test12= 8.37D-15 1.45D-09 XBig12= 1.73D-01 5.04D-02. 66 vectors produced by pass 3 Test12= 8.37D-15 1.45D-09 XBig12= 3.28D-04 3.04D-03. 66 vectors produced by pass 4 Test12= 8.37D-15 1.45D-09 XBig12= 3.37D-07 9.83D-05. 45 vectors produced by pass 5 Test12= 8.37D-15 1.45D-09 XBig12= 2.64D-10 2.38D-06. 3 vectors produced by pass 6 Test12= 8.37D-15 1.45D-09 XBig12= 2.44D-13 5.90D-08. 2 vectors produced by pass 7 Test12= 8.37D-15 1.45D-09 XBig12= 1.94D-16 2.24D-09. InvSVY: IOpt=1 It= 1 EMax= 6.46D-15 Solved reduced A of dimension 380 with 69 vectors. Isotropic polarizability for W= 0.000000 124.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.47705 -14.35926 -10.36945 -10.30628 -10.22465 Alpha occ. eigenvalues -- -10.21234 -10.20025 -10.19993 -10.19838 -10.19811 Alpha occ. eigenvalues -- -10.19751 -1.04660 -0.94418 -0.86704 -0.80955 Alpha occ. eigenvalues -- -0.76104 -0.75283 -0.72348 -0.68633 -0.61547 Alpha occ. eigenvalues -- -0.59733 -0.57084 -0.53006 -0.51573 -0.49424 Alpha occ. eigenvalues -- -0.48147 -0.46738 -0.46066 -0.44730 -0.42759 Alpha occ. eigenvalues -- -0.42377 -0.41692 -0.39414 -0.36992 -0.35455 Alpha occ. eigenvalues -- -0.34830 -0.28917 -0.26021 -0.25557 Alpha virt. eigenvalues -- -0.06869 -0.06395 -0.01478 -0.01107 0.04249 Alpha virt. eigenvalues -- 0.07525 0.08938 0.09887 0.11669 0.12649 Alpha virt. eigenvalues -- 0.13669 0.15073 0.15982 0.16512 0.16925 Alpha virt. eigenvalues -- 0.18971 0.19425 0.21591 0.23342 0.25524 Alpha virt. eigenvalues -- 0.29178 0.30014 0.31664 0.32513 0.33936 Alpha virt. eigenvalues -- 0.43564 0.45323 0.46660 0.48581 0.51229 Alpha virt. eigenvalues -- 0.52589 0.53396 0.54116 0.55714 0.56970 Alpha virt. eigenvalues -- 0.58500 0.58911 0.59400 0.60806 0.60984 Alpha virt. eigenvalues -- 0.62924 0.63265 0.65621 0.66037 0.67992 Alpha virt. eigenvalues -- 0.69802 0.71793 0.71839 0.74568 0.76504 Alpha virt. eigenvalues -- 0.77656 0.81440 0.82480 0.83372 0.83605 Alpha virt. eigenvalues -- 0.84351 0.86093 0.86785 0.87705 0.89395 Alpha virt. eigenvalues -- 0.90499 0.91019 0.92343 0.94164 0.95181 Alpha virt. eigenvalues -- 0.96110 0.98402 0.99226 1.07764 1.11031 Alpha virt. eigenvalues -- 1.14142 1.16232 1.17072 1.19750 1.24873 Alpha virt. eigenvalues -- 1.27938 1.29883 1.30581 1.37626 1.38755 Alpha virt. eigenvalues -- 1.41589 1.42849 1.43456 1.46673 1.47633 Alpha virt. eigenvalues -- 1.48075 1.48825 1.50350 1.55143 1.59394 Alpha virt. eigenvalues -- 1.64096 1.68545 1.72997 1.76934 1.78461 Alpha virt. eigenvalues -- 1.80461 1.83394 1.84803 1.87751 1.89778 Alpha virt. eigenvalues -- 1.90617 1.92152 1.96004 1.97475 2.03258 Alpha virt. eigenvalues -- 2.03564 2.04616 2.05536 2.10963 2.12824 Alpha virt. eigenvalues -- 2.13380 2.15353 2.18906 2.20858 2.24717 Alpha virt. eigenvalues -- 2.28791 2.29852 2.32816 2.37322 2.39911 Alpha virt. eigenvalues -- 2.43705 2.52593 2.57225 2.60296 2.62602 Alpha virt. eigenvalues -- 2.65021 2.66988 2.71599 2.73309 2.73933 Alpha virt. eigenvalues -- 2.76497 2.79266 2.88052 2.95434 3.04125 Alpha virt. eigenvalues -- 3.23853 3.39654 3.76286 4.05847 4.08579 Alpha virt. eigenvalues -- 4.10863 4.16658 4.17888 4.32445 4.35083 Alpha virt. eigenvalues -- 4.41400 4.68123 4.69259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.258016 0.311293 -0.059522 0.005958 0.000330 0.006296 2 C 0.311293 4.718664 0.540495 -0.021815 -0.034608 -0.024001 3 C -0.059522 0.540495 4.968109 0.528850 -0.037387 -0.044909 4 C 0.005958 -0.021815 0.528850 4.872634 0.543268 -0.027788 5 C 0.000330 -0.034608 -0.037387 0.543268 4.868018 0.547381 6 C 0.006296 -0.024001 -0.044909 -0.027788 0.547381 4.875924 7 C -0.052508 0.542106 -0.042418 -0.044925 -0.037502 0.522758 8 H -0.008820 -0.044515 0.005559 0.000298 0.004560 -0.040215 9 H -0.000165 0.003759 0.000727 0.004399 -0.041110 0.361426 10 H 0.000006 0.000614 0.004631 -0.041450 0.363162 -0.041556 11 H -0.000170 0.003675 -0.038427 0.361578 -0.041066 0.004406 12 H -0.007397 -0.046072 0.359924 -0.039854 0.004559 0.000303 13 C 0.352976 -0.042857 -0.002957 0.000068 0.000008 -0.000032 14 N -0.047216 0.004534 0.000037 0.000000 -0.000000 0.000000 15 H 0.000875 -0.000045 -0.000007 -0.000000 0.000000 -0.000000 16 H -0.002628 0.000326 0.000009 -0.000000 0.000000 0.000000 17 C -0.069903 0.007787 -0.000572 -0.000045 -0.000023 -0.000111 18 N -0.003324 -0.002741 -0.000116 0.000010 0.000010 -0.000053 19 H -0.000071 -0.000011 -0.000001 0.000000 0.000000 -0.000002 20 H -0.031216 -0.001775 0.004460 -0.000112 0.000000 0.000003 21 H 0.360737 -0.020513 -0.004161 0.000054 0.000018 -0.000159 22 H 0.363102 -0.028318 0.003968 -0.000153 0.000004 0.000164 7 8 9 10 11 12 1 C -0.052508 -0.008820 -0.000165 0.000006 -0.000170 -0.007397 2 C 0.542106 -0.044515 0.003759 0.000614 0.003675 -0.046072 3 C -0.042418 0.005559 0.000727 0.004631 -0.038427 0.359924 4 C -0.044925 0.000298 0.004399 -0.041450 0.361578 -0.039854 5 C -0.037502 0.004560 -0.041110 0.363162 -0.041066 0.004559 6 C 0.522758 -0.040215 0.361426 -0.041556 0.004406 0.000303 7 C 4.973155 0.359328 -0.038193 0.004644 0.000741 0.005448 8 H 0.359328 0.567466 -0.005112 -0.000162 0.000015 -0.000157 9 H -0.038193 -0.005112 0.564697 -0.005165 -0.000168 0.000015 10 H 0.004644 -0.000162 -0.005165 0.566471 -0.005115 -0.000163 11 H 0.000741 0.000015 -0.000168 -0.005115 0.564599 -0.005139 12 H 0.005448 -0.000157 0.000015 -0.000163 -0.005139 0.568116 13 C -0.005001 0.000215 -0.000001 0.000000 -0.000001 -0.000154 14 N -0.000007 -0.000013 -0.000000 0.000000 -0.000000 -0.000038 15 H 0.000001 0.000000 0.000000 -0.000000 0.000000 0.000002 16 H -0.000006 0.000004 -0.000000 0.000000 0.000000 0.000001 17 C 0.007456 0.000509 0.000001 -0.000000 -0.000001 0.000200 18 N -0.001281 -0.000063 -0.000001 0.000000 -0.000000 0.000002 19 H -0.000004 -0.000001 -0.000000 0.000000 -0.000000 -0.000000 20 H 0.000064 0.000019 0.000000 -0.000000 0.000004 0.001381 21 H 0.002886 0.000061 0.000002 -0.000000 -0.000005 0.003403 22 H -0.003483 0.005445 -0.000007 -0.000000 0.000002 0.000032 13 14 15 16 17 18 1 C 0.352976 -0.047216 0.000875 -0.002628 -0.069903 -0.003324 2 C -0.042857 0.004534 -0.000045 0.000326 0.007787 -0.002741 3 C -0.002957 0.000037 -0.000007 0.000009 -0.000572 -0.000116 4 C 0.000068 0.000000 -0.000000 -0.000000 -0.000045 0.000010 5 C 0.000008 -0.000000 0.000000 0.000000 -0.000023 0.000010 6 C -0.000032 0.000000 -0.000000 0.000000 -0.000111 -0.000053 7 C -0.005001 -0.000007 0.000001 -0.000006 0.007456 -0.001281 8 H 0.000215 -0.000013 0.000000 0.000004 0.000509 -0.000063 9 H -0.000001 -0.000000 0.000000 -0.000000 0.000001 -0.000001 10 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 11 H -0.000001 -0.000000 0.000000 0.000000 -0.000001 -0.000000 12 H -0.000154 -0.000038 0.000002 0.000001 0.000200 0.000002 13 C 4.988530 0.339652 -0.031940 -0.038138 0.231713 -0.052309 14 N 0.339652 6.891930 0.323060 0.322930 -0.074186 -0.009862 15 H -0.031940 0.323060 0.364580 -0.024672 0.007735 0.000137 16 H -0.038138 0.322930 -0.024672 0.377710 -0.002708 0.000221 17 C 0.231713 -0.074186 0.007735 -0.002708 4.678903 0.566522 18 N -0.052309 -0.009862 0.000137 0.000221 0.566522 6.727237 19 H 0.000239 -0.000150 0.000003 0.000002 -0.045565 0.326793 20 H 0.388333 -0.028616 -0.007513 0.004185 -0.052796 -0.002648 21 H -0.037532 0.001847 0.001197 0.000028 0.006683 0.000002 22 H -0.029261 -0.002507 -0.000230 0.004496 -0.010978 -0.000293 19 20 21 22 1 C -0.000071 -0.031216 0.360737 0.363102 2 C -0.000011 -0.001775 -0.020513 -0.028318 3 C -0.000001 0.004460 -0.004161 0.003968 4 C 0.000000 -0.000112 0.000054 -0.000153 5 C 0.000000 0.000000 0.000018 0.000004 6 C -0.000002 0.000003 -0.000159 0.000164 7 C -0.000004 0.000064 0.002886 -0.003483 8 H -0.000001 0.000019 0.000061 0.005445 9 H -0.000000 0.000000 0.000002 -0.000007 10 H 0.000000 -0.000000 -0.000000 -0.000000 11 H -0.000000 0.000004 -0.000005 0.000002 12 H -0.000000 0.001381 0.003403 0.000032 13 C 0.000239 0.388333 -0.037532 -0.029261 14 N -0.000150 -0.028616 0.001847 -0.002507 15 H 0.000003 -0.007513 0.001197 -0.000230 16 H 0.000002 0.004185 0.000028 0.004496 17 C -0.045565 -0.052796 0.006683 -0.010978 18 N 0.326793 -0.002648 0.000002 -0.000293 19 H 0.265758 -0.000062 0.000001 -0.000011 20 H -0.000062 0.460372 -0.004645 0.004247 21 H 0.000001 -0.004645 0.508003 -0.026157 22 H -0.000011 0.004247 -0.026157 0.523429 Mulliken charges: 1 1 C -0.376649 2 C 0.134019 3 C -0.186292 4 C -0.140974 5 C -0.139621 6 C -0.139836 7 C -0.193259 8 H 0.155579 9 H 0.154897 10 H 0.154083 11 H 0.155070 12 H 0.155586 13 C -0.061550 14 N -0.721398 15 H 0.366817 16 H 0.358239 17 C 0.749378 18 N -0.548241 19 H 0.453082 20 H 0.266315 21 H 0.208249 22 H 0.196507 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028107 2 C 0.134019 3 C -0.030706 4 C 0.014096 5 C 0.014462 6 C 0.015061 7 C -0.037680 13 C 0.204764 14 N 0.003659 17 C 0.749378 18 N -0.095158 APT charges: 1 1 C 0.160167 2 C 0.004543 3 C -0.050634 4 C -0.014547 5 C -0.017562 6 C -0.011880 7 C -0.062566 8 H 0.026067 9 H 0.023326 10 H 0.024653 11 H 0.022698 12 H 0.029376 13 C 0.412888 14 N -0.674840 15 H 0.218469 16 H 0.221885 17 C 0.736431 18 N -0.655946 19 H 0.581399 20 H 0.063818 21 H -0.019101 22 H -0.018642 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.122424 2 C 0.004543 3 C -0.021258 4 C 0.008150 5 C 0.007091 6 C 0.011445 7 C -0.036499 13 C 0.476705 14 N -0.234486 17 C 0.736431 18 N -0.074547 Electronic spatial extent (au): = 1945.6520 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.9381 Y= 3.4740 Z= -1.3896 Tot= 8.7757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6491 YY= -36.1109 ZZ= -57.1762 XY= -3.0228 XZ= -1.1521 YZ= -1.9980 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9963 YY= 8.5345 ZZ= -12.5308 XY= -3.0228 XZ= -1.1521 YZ= -1.9980 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.2101 YYY= 53.9178 ZZZ= -1.2917 XYY= -54.1628 XXY= 6.5441 XXZ= -5.1278 XZZ= -18.1511 YZZ= 4.2383 YYZ= -18.9684 XYZ= 17.4313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1652.8114 YYYY= -278.9739 ZZZZ= -238.8215 XXXY= 59.8921 XXXZ= -66.1412 YYYX= -89.5472 YYYZ= -47.9111 ZZZX= -5.5947 ZZZY= -4.3449 XXYY= -249.3444 XXZZ= -309.2361 YYZZ= -99.1594 XXYZ= -8.1236 YYXZ= 37.0624 ZZXY= -7.2443 N-N= 5.584807233237D+02 E-N=-2.167498515843D+03 KE= 4.542951508872D+02 Exact polarizability: 148.855 17.100 133.795 -19.738 21.170 91.769 Approx polarizability: 165.735 20.975 168.895 -24.976 28.242 112.609 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.4913 -0.0003 0.0005 0.0007 7.1668 22.0944 Low frequencies --- 44.4047 62.1410 93.2693 Diagonal vibrational polarizability: 107.9670153 41.8070730 79.5451564 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 -- 42.3204 61.8258 92.9854 Red. masses -- 4.1599 4.7854 3.9476 Frc consts -- 0.0044 0.0108 0.0201 IR Inten -- 3.5073 6.2726 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.06 -0.02 -0.15 -0.00 0.02 -0.09 -0.16 2 6 0.01 -0.01 -0.03 -0.03 -0.09 0.02 0.01 -0.03 -0.15 3 6 0.09 -0.12 0.12 0.03 -0.07 0.06 0.11 -0.01 -0.09 4 6 0.10 -0.15 0.14 -0.01 0.04 0.02 0.15 0.01 0.06 5 6 0.04 -0.05 0.00 -0.13 0.14 -0.07 0.09 0.00 0.14 6 6 -0.04 0.07 -0.16 -0.19 0.12 -0.10 -0.02 -0.00 0.06 7 6 -0.05 0.09 -0.17 -0.14 -0.00 -0.05 -0.06 -0.02 -0.09 8 1 -0.10 0.17 -0.28 -0.19 -0.02 -0.07 -0.13 -0.04 -0.13 9 1 -0.09 0.14 -0.26 -0.28 0.19 -0.16 -0.08 -0.00 0.11 10 1 0.05 -0.07 0.02 -0.16 0.23 -0.10 0.13 0.00 0.26 11 1 0.16 -0.24 0.27 0.05 0.06 0.05 0.24 0.01 0.12 12 1 0.13 -0.19 0.23 0.12 -0.14 0.11 0.16 -0.01 -0.14 13 6 0.01 0.05 -0.05 -0.00 -0.04 0.02 -0.10 0.01 0.01 14 7 0.02 -0.04 -0.10 -0.03 0.10 0.01 -0.07 0.11 0.26 15 1 0.08 -0.03 -0.17 -0.13 0.14 -0.00 -0.23 0.16 0.24 16 1 -0.00 -0.11 -0.11 -0.03 0.11 0.01 0.13 0.06 0.29 17 6 -0.06 0.07 0.09 0.17 -0.03 0.04 -0.06 0.01 -0.02 18 7 -0.13 0.10 0.21 0.32 -0.03 0.06 -0.05 -0.00 -0.08 19 1 -0.18 0.11 0.32 0.45 -0.02 0.07 -0.04 -0.01 -0.12 20 1 0.06 0.14 -0.08 -0.05 -0.05 0.01 -0.29 -0.01 -0.04 21 1 -0.00 -0.00 -0.11 -0.02 -0.16 -0.10 0.05 -0.11 -0.28 22 1 0.01 -0.04 -0.04 -0.03 -0.23 0.03 0.08 -0.22 -0.08 4 5 6 A A A Frequencies -- 154.9856 220.2425 238.0371 Red. masses -- 4.2113 1.2229 3.0690 Frc consts -- 0.0596 0.0349 0.1025 IR Inten -- 16.4272 62.5978 17.4762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.12 -0.03 0.01 -0.01 -0.00 0.01 0.01 0.03 2 6 -0.06 0.15 -0.10 0.02 -0.03 0.00 0.00 0.02 -0.00 3 6 -0.07 0.11 -0.07 0.03 -0.02 0.00 -0.00 0.03 -0.01 4 6 -0.01 -0.01 0.03 0.03 0.01 -0.01 0.00 0.01 -0.00 5 6 0.07 -0.08 0.09 0.00 0.02 -0.01 0.02 -0.01 0.01 6 6 0.05 0.01 0.00 -0.00 -0.00 0.00 0.02 0.01 -0.00 7 6 -0.01 0.13 -0.09 0.01 -0.03 0.01 0.01 0.03 -0.01 8 1 -0.01 0.18 -0.13 0.01 -0.04 0.02 0.02 0.04 -0.02 9 1 0.10 -0.03 0.03 -0.02 0.00 0.01 0.03 0.00 0.00 10 1 0.13 -0.19 0.19 -0.01 0.05 -0.03 0.04 -0.03 0.03 11 1 -0.01 -0.07 0.07 0.03 0.02 -0.01 -0.00 0.01 -0.00 12 1 -0.12 0.14 -0.09 0.05 -0.03 0.00 -0.01 0.03 -0.02 13 6 -0.11 -0.07 -0.04 -0.02 0.04 0.03 0.04 -0.12 -0.06 14 7 -0.08 -0.17 0.03 -0.04 -0.02 -0.06 -0.04 0.21 -0.05 15 1 0.08 -0.29 0.23 0.31 -0.36 0.57 -0.19 0.14 0.25 16 1 -0.06 -0.02 0.03 -0.22 0.58 -0.10 -0.12 0.60 -0.07 17 6 -0.06 -0.08 -0.03 -0.05 0.02 0.02 0.11 -0.15 -0.13 18 7 0.25 -0.05 0.14 0.00 0.01 -0.02 -0.11 -0.11 0.16 19 1 0.47 -0.02 0.25 0.06 0.01 -0.06 -0.25 -0.08 0.34 20 1 -0.11 -0.10 -0.02 -0.03 0.06 0.01 -0.02 -0.30 0.02 21 1 0.04 0.12 0.09 -0.02 -0.02 -0.05 0.04 0.02 0.18 22 1 -0.04 0.20 -0.08 0.03 -0.05 0.02 -0.02 0.14 -0.05 7 8 9 A A A Frequencies -- 271.2542 314.1024 350.8645 Red. masses -- 3.8660 3.4327 2.2459 Frc consts -- 0.1676 0.1995 0.1629 IR Inten -- 2.3724 12.9722 0.2377 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.12 0.12 0.03 0.03 -0.04 -0.02 0.16 0.13 2 6 -0.04 0.04 -0.06 -0.03 -0.02 -0.02 0.01 -0.11 -0.08 3 6 -0.08 0.09 -0.14 -0.09 -0.02 -0.05 0.05 -0.07 -0.10 4 6 -0.03 0.00 -0.02 -0.09 -0.03 -0.00 0.07 0.03 -0.01 5 6 0.05 -0.10 0.13 -0.10 -0.06 0.08 0.01 0.04 0.04 6 6 -0.03 0.01 -0.03 -0.11 -0.01 0.02 -0.07 -0.00 0.01 7 6 -0.08 0.09 -0.13 -0.12 0.01 -0.02 -0.04 -0.11 -0.06 8 1 -0.10 0.13 -0.17 -0.17 -0.01 -0.05 -0.11 -0.16 -0.07 9 1 -0.02 -0.00 -0.01 -0.11 -0.01 0.02 -0.15 0.02 0.05 10 1 0.13 -0.23 0.30 -0.07 -0.09 0.15 0.01 0.08 0.09 11 1 -0.01 -0.02 0.01 -0.06 0.00 -0.00 0.14 0.08 -0.00 12 1 -0.11 0.13 -0.18 -0.13 0.01 -0.07 0.12 -0.07 -0.18 13 6 0.08 0.00 0.18 0.15 0.03 -0.08 0.00 0.01 0.06 14 7 0.01 0.04 -0.12 0.24 -0.06 0.12 -0.01 -0.01 -0.02 15 1 0.08 0.02 -0.13 0.38 -0.23 0.47 -0.01 0.03 -0.13 16 1 -0.25 0.12 -0.17 0.38 0.21 0.14 -0.07 -0.09 -0.03 17 6 0.11 0.01 0.20 0.11 0.05 -0.10 -0.01 0.01 -0.01 18 7 -0.04 -0.05 -0.08 -0.03 0.07 0.02 0.01 0.01 0.01 19 1 -0.14 -0.09 -0.29 -0.13 0.09 0.12 0.01 0.01 0.01 20 1 0.16 0.10 0.15 0.11 -0.01 -0.07 0.08 -0.05 0.11 21 1 0.16 -0.14 -0.01 -0.04 0.04 -0.01 -0.21 0.22 0.52 22 1 0.13 -0.25 0.21 -0.01 0.08 -0.08 0.15 0.54 -0.01 10 11 12 A A A Frequencies -- 417.8391 490.3768 547.3160 Red. masses -- 2.9765 3.6241 3.0009 Frc consts -- 0.3062 0.5135 0.5296 IR Inten -- 0.0350 6.9974 54.2134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.05 -0.08 0.07 -0.10 -0.06 0.06 2 6 -0.00 0.01 0.00 0.07 -0.17 0.25 -0.10 0.01 -0.02 3 6 -0.08 0.12 -0.15 0.01 0.05 -0.00 0.01 0.04 0.02 4 6 0.08 -0.12 0.16 -0.02 0.10 -0.09 0.04 0.03 0.04 5 6 -0.00 -0.00 -0.01 0.15 -0.09 0.13 0.07 0.05 -0.06 6 6 -0.07 0.11 -0.16 -0.02 0.06 -0.13 0.04 -0.05 -0.01 7 6 0.09 -0.11 0.17 0.02 -0.00 -0.03 0.01 -0.03 -0.04 8 1 0.18 -0.24 0.35 -0.03 0.17 -0.21 0.09 -0.02 0.01 9 1 -0.15 0.24 -0.34 -0.15 0.22 -0.32 0.02 -0.08 0.08 10 1 -0.01 0.00 -0.02 0.21 -0.17 0.23 0.07 0.06 -0.06 11 1 0.16 -0.25 0.34 -0.16 0.22 -0.31 0.02 -0.05 0.09 12 1 -0.18 0.25 -0.33 -0.05 0.18 -0.23 0.10 -0.01 0.03 13 6 -0.00 -0.00 -0.01 -0.02 0.01 -0.03 -0.08 -0.03 0.06 14 7 0.00 -0.00 0.00 -0.02 -0.01 0.02 -0.06 -0.11 0.03 15 1 0.00 -0.01 0.01 -0.04 0.00 -0.01 0.05 -0.14 0.04 16 1 0.00 0.01 0.00 0.03 -0.05 0.02 -0.15 -0.06 0.01 17 6 0.01 -0.00 0.00 -0.10 0.02 -0.13 0.25 0.09 -0.08 18 7 -0.00 -0.00 -0.00 0.01 0.06 0.01 -0.05 0.09 -0.08 19 1 -0.01 -0.00 0.00 0.10 0.09 0.17 -0.21 0.25 0.74 20 1 -0.01 0.00 -0.01 -0.01 -0.05 0.00 -0.06 -0.11 0.11 21 1 -0.00 -0.01 -0.02 -0.19 -0.08 -0.02 -0.06 -0.07 0.01 22 1 -0.01 -0.02 -0.01 -0.13 -0.12 0.07 -0.07 -0.12 0.10 13 14 15 A A A Frequencies -- 553.6237 572.1471 574.7738 Red. masses -- 1.4899 3.4929 1.2367 Frc consts -- 0.2691 0.6737 0.2407 IR Inten -- 138.6101 6.0707 199.5840 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.01 -0.17 0.05 -0.10 0.00 -0.01 0.01 2 6 0.04 0.01 -0.01 -0.06 -0.04 0.06 -0.00 0.00 -0.00 3 6 -0.00 -0.02 -0.01 0.00 0.04 0.05 -0.00 0.00 -0.00 4 6 -0.01 -0.02 -0.01 0.00 0.06 0.01 0.00 -0.00 0.00 5 6 -0.04 -0.01 0.02 0.10 0.01 -0.00 -0.00 0.00 -0.00 6 6 -0.01 0.02 0.01 0.03 -0.01 -0.05 0.00 -0.00 0.00 7 6 -0.00 0.01 0.01 0.02 -0.03 -0.03 -0.00 0.00 -0.00 8 1 -0.03 -0.01 0.01 0.06 0.06 -0.07 0.00 -0.01 0.01 9 1 0.01 0.02 -0.01 -0.06 0.04 -0.07 0.00 -0.01 0.01 10 1 -0.04 -0.02 0.02 0.10 0.01 -0.02 -0.00 0.00 -0.00 11 1 0.01 0.01 -0.01 -0.09 0.06 -0.06 0.01 -0.01 0.01 12 1 -0.03 -0.01 0.00 0.03 0.07 -0.06 0.00 -0.00 0.00 13 6 0.03 0.01 -0.00 0.01 -0.02 -0.16 -0.00 0.00 0.01 14 7 0.02 0.04 -0.01 0.02 0.03 0.02 0.00 -0.00 -0.00 15 1 -0.02 0.05 -0.02 0.08 -0.07 0.23 0.01 0.00 -0.02 16 1 0.02 0.03 -0.01 0.31 0.04 0.08 0.00 -0.02 0.00 17 6 -0.09 -0.02 0.07 0.12 -0.02 0.30 0.05 0.00 -0.02 18 7 0.01 -0.05 -0.11 -0.04 -0.10 -0.06 -0.12 0.00 0.01 19 1 0.19 0.14 0.94 0.04 -0.10 -0.05 0.99 0.01 -0.09 20 1 0.03 0.04 -0.01 -0.08 0.19 -0.29 0.01 -0.01 0.02 21 1 0.05 0.02 -0.01 -0.25 0.09 0.25 0.01 -0.01 -0.01 22 1 0.06 0.01 -0.00 -0.29 0.35 -0.28 0.01 -0.02 0.02 16 17 18 A A A Frequencies -- 626.0650 634.5025 715.7942 Red. masses -- 5.0661 6.1485 2.0295 Frc consts -- 1.1699 1.4584 0.6127 IR Inten -- 8.0215 0.5080 29.8082 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.08 -0.13 -0.02 -0.06 0.01 0.01 -0.02 0.01 2 6 0.19 -0.01 0.00 -0.04 -0.11 -0.08 0.07 -0.07 0.09 3 6 0.01 -0.16 -0.02 -0.22 -0.19 -0.05 -0.03 0.04 -0.08 4 6 -0.09 -0.03 -0.09 -0.23 0.13 0.24 0.06 -0.10 0.10 5 6 -0.13 -0.09 0.15 0.02 0.13 0.05 -0.06 0.04 -0.06 6 6 -0.00 0.19 0.02 0.23 0.22 0.07 0.06 -0.06 0.12 7 6 0.08 0.05 0.09 0.21 -0.11 -0.21 -0.03 0.07 -0.06 8 1 -0.10 0.01 -0.00 0.13 -0.20 -0.19 -0.20 0.29 -0.37 9 1 0.04 0.28 -0.22 0.09 0.22 0.22 -0.02 0.09 -0.11 10 1 -0.13 -0.15 0.08 0.05 -0.20 -0.19 -0.24 0.30 -0.42 11 1 -0.03 0.22 -0.25 -0.12 0.17 0.29 -0.03 0.08 -0.13 12 1 -0.16 -0.07 -0.05 -0.04 -0.24 -0.13 -0.20 0.27 -0.40 13 6 -0.12 -0.02 -0.02 0.02 0.01 -0.00 -0.01 -0.01 -0.02 14 7 -0.19 -0.08 0.00 0.04 0.02 -0.00 -0.02 -0.00 0.00 15 1 -0.02 -0.14 0.02 0.00 0.03 -0.01 0.00 -0.02 0.02 16 1 -0.18 -0.15 0.01 0.04 0.03 -0.00 0.02 -0.03 0.01 17 6 0.27 0.04 0.05 -0.06 -0.01 -0.02 0.01 0.01 0.00 18 7 -0.05 0.02 -0.02 0.01 -0.00 0.01 -0.00 0.01 -0.00 19 1 -0.19 0.01 -0.05 0.03 -0.00 0.01 -0.01 0.01 -0.01 20 1 -0.26 0.01 -0.07 0.04 0.00 0.00 -0.03 0.01 -0.03 21 1 0.16 0.10 0.06 -0.02 -0.07 -0.12 -0.03 -0.01 0.06 22 1 0.16 0.19 -0.17 -0.01 -0.15 0.06 -0.01 0.02 -0.02 19 20 21 A A A Frequencies -- 720.5639 756.5378 809.6011 Red. masses -- 2.1347 1.6906 2.0889 Frc consts -- 0.6530 0.5701 0.8067 IR Inten -- 137.0933 129.9920 92.2948 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.01 0.01 -0.06 0.06 0.08 -0.09 0.09 2 6 -0.01 -0.00 0.00 0.06 -0.06 0.08 -0.05 0.07 -0.09 3 6 0.00 -0.00 0.00 -0.02 0.02 -0.08 0.00 0.00 0.05 4 6 0.00 0.01 0.01 0.01 -0.02 -0.03 -0.02 0.02 0.03 5 6 0.02 0.00 0.00 -0.06 0.04 -0.06 0.04 -0.03 0.04 6 6 -0.01 -0.02 -0.01 0.01 0.04 0.01 -0.01 -0.03 -0.01 7 6 -0.00 -0.02 -0.01 -0.02 0.08 -0.04 0.01 -0.04 0.02 8 1 -0.01 0.01 -0.04 0.07 -0.08 0.16 0.01 -0.02 0.01 9 1 -0.05 0.01 -0.02 0.25 -0.24 0.35 -0.14 0.12 -0.19 10 1 -0.00 0.03 -0.02 0.13 -0.24 0.33 -0.09 0.16 -0.23 11 1 -0.02 0.02 -0.02 0.23 -0.25 0.34 -0.15 0.13 -0.17 12 1 0.00 0.01 -0.03 0.06 -0.11 0.13 0.00 0.01 0.03 13 6 0.02 0.21 0.05 0.01 -0.01 -0.07 0.06 -0.09 -0.07 14 7 -0.09 0.05 -0.02 -0.08 0.02 -0.01 -0.12 0.06 -0.03 15 1 0.56 -0.17 0.06 0.13 -0.10 0.14 0.23 -0.17 0.25 16 1 0.30 -0.47 0.08 0.26 -0.19 0.07 0.47 -0.32 0.11 17 6 0.06 -0.11 -0.06 -0.01 0.02 0.01 -0.04 0.05 -0.00 18 7 -0.01 -0.12 0.03 -0.00 0.02 -0.01 0.01 0.07 -0.01 19 1 -0.08 -0.11 0.10 -0.01 0.02 -0.02 0.02 0.07 -0.03 20 1 0.10 0.11 0.12 -0.00 0.01 -0.09 0.07 -0.06 -0.08 21 1 -0.08 0.03 -0.33 -0.06 -0.04 0.18 0.21 -0.08 0.31 22 1 0.03 -0.18 0.13 -0.04 0.08 -0.02 0.11 0.10 0.00 22 23 24 A A A Frequencies -- 834.2842 866.0307 936.7582 Red. masses -- 3.9145 1.2472 1.3902 Frc consts -- 1.6053 0.5511 0.7188 IR Inten -- 0.6960 0.0202 1.7356 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.08 -0.12 0.00 0.01 -0.00 -0.03 0.01 0.00 2 6 0.06 -0.06 0.09 0.00 -0.00 0.01 -0.02 0.03 -0.04 3 6 -0.07 0.11 0.09 -0.03 0.04 -0.06 0.04 -0.05 0.06 4 6 -0.12 0.11 0.14 -0.03 0.04 -0.05 0.00 -0.00 -0.01 5 6 0.08 0.06 -0.07 0.00 0.00 0.00 -0.04 0.05 -0.07 6 6 -0.09 -0.17 -0.08 0.02 -0.04 0.05 -0.00 0.01 -0.01 7 6 -0.06 -0.10 -0.08 0.03 -0.04 0.05 0.04 -0.05 0.07 8 1 -0.02 -0.06 -0.09 -0.19 0.28 -0.38 -0.21 0.31 -0.42 9 1 -0.20 -0.25 0.19 -0.19 0.26 -0.35 0.03 -0.03 0.05 10 1 0.19 -0.10 0.14 0.00 0.00 0.01 0.21 -0.30 0.44 11 1 -0.25 -0.12 0.24 0.18 -0.26 0.37 0.03 -0.02 0.03 12 1 -0.08 0.16 0.01 0.19 -0.27 0.39 -0.19 0.27 -0.42 13 6 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 -0.04 0.02 14 7 -0.07 -0.02 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 15 1 -0.08 0.01 -0.07 -0.01 -0.00 0.00 0.04 -0.02 0.05 16 1 -0.21 0.00 -0.03 0.00 0.00 0.00 0.08 -0.05 0.01 17 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 18 7 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 19 1 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.01 0.02 -0.00 20 1 -0.15 0.02 -0.05 0.01 -0.00 0.00 0.05 -0.06 0.04 21 1 0.31 0.10 0.01 0.01 0.00 -0.01 0.08 -0.00 -0.03 22 1 0.35 0.16 -0.14 0.00 -0.01 0.00 -0.02 -0.06 0.04 25 26 27 A A A Frequencies -- 967.1471 980.4364 1008.4972 Red. masses -- 1.7499 1.3548 1.3205 Frc consts -- 0.9644 0.7673 0.7913 IR Inten -- 2.5924 0.0233 1.8520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.17 0.09 0.00 0.02 0.01 0.02 -0.01 0.03 2 6 0.02 0.01 0.04 0.00 0.00 0.00 -0.01 0.01 -0.01 3 6 -0.02 -0.03 -0.05 0.03 -0.05 0.06 -0.01 0.02 -0.02 4 6 0.02 -0.01 0.00 -0.03 0.05 -0.07 0.03 -0.04 0.06 5 6 0.01 0.02 0.02 -0.00 0.00 -0.00 -0.04 0.05 -0.07 6 6 -0.03 -0.02 -0.02 0.03 -0.05 0.07 0.03 -0.04 0.06 7 6 0.00 -0.03 -0.04 -0.03 0.04 -0.07 -0.01 0.01 -0.02 8 1 0.02 -0.06 -0.01 0.17 -0.27 0.34 0.08 -0.14 0.17 9 1 -0.06 -0.07 0.10 -0.20 0.27 -0.38 -0.20 0.27 -0.37 10 1 -0.03 0.12 0.01 0.01 -0.00 0.02 0.22 -0.31 0.44 11 1 0.05 0.08 -0.07 0.20 -0.27 0.38 -0.19 0.27 -0.38 12 1 0.04 -0.11 0.04 -0.17 0.25 -0.37 0.08 -0.13 0.20 13 6 0.01 -0.08 -0.09 -0.00 -0.01 -0.01 -0.03 0.03 -0.04 14 7 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 0.01 15 1 -0.27 -0.00 0.11 -0.03 0.00 0.01 -0.06 0.02 -0.01 16 1 0.17 0.07 0.04 0.02 0.01 0.00 -0.00 0.05 -0.00 17 6 0.02 0.02 0.05 0.00 0.00 0.00 0.01 -0.01 0.00 18 7 -0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 19 1 -0.01 0.01 -0.05 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 20 1 0.23 -0.15 0.02 0.01 -0.01 -0.00 -0.01 0.05 -0.04 21 1 0.30 0.07 -0.52 0.04 0.01 -0.05 -0.01 -0.01 0.01 22 1 -0.18 -0.42 0.32 -0.02 -0.04 0.04 0.02 0.00 0.03 28 29 30 A A A Frequencies -- 1016.2155 1019.8568 1056.8083 Red. masses -- 5.5777 3.8913 2.2625 Frc consts -- 3.3937 2.3846 1.4888 IR Inten -- 9.3212 27.7937 4.0274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.12 0.12 -0.09 0.22 0.03 0.01 -0.01 2 6 0.04 -0.01 0.02 -0.02 0.05 -0.06 -0.03 -0.01 0.01 3 6 -0.14 -0.28 -0.15 -0.03 -0.13 -0.02 -0.06 0.03 0.05 4 6 -0.02 0.03 0.05 -0.02 0.03 -0.01 0.04 -0.15 -0.13 5 6 0.30 0.10 -0.10 0.11 0.03 -0.01 0.14 0.05 -0.04 6 6 -0.00 -0.06 -0.01 -0.03 -0.01 -0.03 0.01 0.16 0.10 7 6 -0.18 0.22 0.22 -0.04 0.04 0.12 -0.05 -0.07 -0.02 8 1 -0.09 0.16 0.35 -0.13 0.25 -0.12 -0.30 -0.25 -0.05 9 1 -0.02 0.03 -0.14 0.05 -0.12 0.12 -0.31 0.22 0.34 10 1 0.35 0.02 -0.02 0.06 0.13 -0.11 0.15 0.07 -0.04 11 1 -0.04 0.10 -0.05 0.08 -0.05 0.13 -0.25 -0.41 -0.15 12 1 -0.04 -0.36 -0.09 -0.13 0.01 -0.24 -0.35 0.09 0.22 13 6 0.09 -0.10 0.12 -0.16 0.20 -0.22 0.00 -0.00 -0.00 14 7 -0.03 0.03 -0.01 0.05 -0.06 0.03 -0.00 -0.00 0.00 15 1 0.17 -0.05 0.03 -0.31 0.09 -0.08 0.00 -0.00 -0.00 16 1 -0.03 -0.13 0.00 0.02 0.26 -0.01 -0.01 -0.00 -0.00 17 6 -0.02 0.02 -0.00 0.04 -0.04 -0.00 0.00 0.00 0.00 18 7 0.00 0.03 -0.00 -0.01 -0.06 0.01 -0.00 -0.00 -0.00 19 1 0.02 0.04 0.00 -0.04 -0.07 -0.00 -0.00 -0.00 -0.00 20 1 0.03 -0.16 0.13 -0.11 0.35 -0.28 -0.02 0.01 -0.01 21 1 -0.02 0.04 -0.05 0.01 -0.08 0.14 0.07 0.01 -0.00 22 1 -0.09 0.02 -0.12 0.12 -0.01 0.18 0.04 0.00 0.00 31 32 33 A A A Frequencies -- 1105.2750 1132.7802 1174.2857 Red. masses -- 1.5451 2.2716 1.3105 Frc consts -- 1.1121 1.7174 1.0647 IR Inten -- 6.5012 31.6749 6.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.00 -0.01 -0.05 -0.03 -0.00 -0.01 -0.04 2 6 0.00 0.05 0.04 -0.01 0.02 -0.02 0.01 -0.03 -0.02 3 6 -0.08 -0.06 -0.01 -0.05 -0.02 0.02 -0.03 0.01 0.02 4 6 0.05 -0.02 -0.04 0.03 -0.01 -0.02 0.01 0.00 -0.01 5 6 -0.01 0.06 0.05 -0.00 0.03 0.02 0.00 0.01 0.00 6 6 -0.04 -0.06 -0.02 -0.02 -0.03 -0.01 -0.02 -0.01 0.00 7 6 0.08 -0.01 -0.05 0.06 0.01 -0.02 0.03 0.03 0.00 8 1 0.33 0.16 -0.03 0.24 0.17 -0.02 0.19 0.14 0.03 9 1 -0.22 -0.03 0.09 -0.12 -0.01 0.05 -0.06 -0.00 0.03 10 1 -0.03 0.38 0.29 -0.01 0.23 0.18 -0.00 0.11 0.08 11 1 0.23 0.12 -0.03 0.11 0.05 -0.02 0.02 0.00 -0.00 12 1 -0.33 -0.02 0.16 -0.25 0.03 0.10 -0.19 0.04 0.12 13 6 -0.05 -0.02 0.03 0.23 0.08 -0.03 -0.11 -0.02 0.02 14 7 0.05 0.03 -0.01 -0.15 -0.08 0.06 0.04 0.01 -0.05 15 1 0.27 -0.01 -0.05 -0.44 0.02 -0.01 -0.17 -0.01 0.13 16 1 -0.06 -0.09 -0.03 -0.24 0.15 0.04 0.43 0.05 0.02 17 6 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.01 0.00 0.02 18 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 0.00 0.00 0.01 0.01 -0.00 0.01 -0.01 0.00 -0.01 20 1 -0.32 0.04 -0.08 0.42 0.13 0.00 0.32 -0.16 0.22 21 1 0.24 -0.02 0.12 -0.36 -0.01 0.00 -0.35 0.01 -0.06 22 1 -0.21 0.02 -0.08 0.02 0.10 -0.10 0.54 0.02 0.11 34 35 36 A A A Frequencies -- 1189.7296 1212.8024 1229.6523 Red. masses -- 1.0943 1.1674 2.5557 Frc consts -- 0.9126 1.0117 2.2768 IR Inten -- 0.0519 0.3825 0.3999 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.01 0.01 -0.01 -0.10 -0.04 0.06 2 6 -0.00 -0.01 -0.00 -0.03 -0.01 0.01 0.29 0.09 -0.11 3 6 0.00 -0.00 -0.00 -0.05 0.01 0.03 0.03 0.02 0.00 4 6 -0.03 -0.03 -0.00 0.05 0.03 -0.00 -0.06 0.04 0.06 5 6 -0.00 0.05 0.04 0.01 0.00 -0.00 0.02 0.00 -0.01 6 6 0.04 -0.01 -0.02 0.05 0.00 -0.02 -0.06 -0.07 -0.02 7 6 -0.00 -0.01 -0.00 -0.05 -0.04 -0.00 0.03 -0.00 -0.01 8 1 -0.12 -0.09 -0.01 -0.36 -0.28 -0.03 -0.37 -0.33 -0.07 9 1 0.41 -0.08 -0.27 0.44 -0.07 -0.28 -0.16 -0.06 0.05 10 1 -0.04 0.54 0.41 0.01 0.01 0.00 0.02 0.02 0.01 11 1 -0.38 -0.31 -0.03 0.41 0.32 0.02 -0.22 -0.08 0.05 12 1 0.14 -0.03 -0.09 -0.40 0.08 0.25 -0.37 0.12 0.26 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 -0.00 15 1 -0.00 -0.00 0.00 -0.02 -0.00 0.01 0.03 -0.00 0.00 16 1 0.01 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 17 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 18 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.05 -0.05 0.01 21 1 -0.00 -0.00 -0.00 0.03 0.01 0.01 -0.41 -0.03 -0.02 22 1 0.02 0.00 0.00 0.06 -0.00 0.01 -0.34 -0.08 0.01 37 38 39 A A A Frequencies -- 1252.2322 1328.0659 1351.1341 Red. masses -- 1.2735 1.3009 2.1880 Frc consts -- 1.1766 1.3519 2.3534 IR Inten -- 1.2326 2.7478 5.2235 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.04 -0.00 0.05 0.03 -0.13 0.01 -0.01 2 6 0.03 0.03 0.03 -0.01 -0.05 -0.04 0.05 -0.13 -0.08 3 6 0.01 -0.01 -0.02 -0.01 0.01 0.01 -0.07 0.02 0.05 4 6 -0.02 -0.01 0.00 0.03 0.02 0.00 0.08 0.08 0.02 5 6 0.00 0.01 0.00 -0.00 -0.02 -0.01 0.01 -0.08 -0.06 6 6 0.00 -0.01 -0.01 -0.02 0.01 0.02 -0.10 0.02 0.06 7 6 -0.01 -0.01 -0.01 0.01 0.02 0.01 0.08 0.07 0.01 8 1 -0.08 -0.09 -0.01 0.10 0.09 0.02 0.03 0.02 0.02 9 1 -0.05 -0.00 0.03 0.08 -0.01 -0.05 0.13 -0.03 -0.09 10 1 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.00 0.04 0.03 11 1 0.00 0.01 0.01 -0.08 -0.06 -0.01 -0.18 -0.14 0.00 12 1 0.06 -0.02 -0.03 -0.06 0.02 0.06 -0.08 0.01 0.07 13 6 -0.03 0.03 0.10 0.06 -0.07 0.06 0.02 0.03 -0.06 14 7 -0.00 -0.02 -0.04 -0.01 -0.01 -0.03 -0.00 0.00 0.04 15 1 -0.37 0.00 0.14 -0.16 -0.01 0.08 0.16 0.02 -0.10 16 1 0.39 0.10 0.03 0.16 -0.01 0.00 -0.23 0.02 -0.00 17 6 0.01 -0.01 -0.05 0.01 -0.01 -0.03 -0.01 0.00 -0.00 18 7 -0.00 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 0.00 19 1 -0.00 -0.01 0.04 -0.00 0.00 0.02 0.00 -0.01 -0.00 20 1 0.30 0.48 -0.03 -0.52 0.53 -0.42 0.19 0.02 -0.01 21 1 0.45 -0.03 0.23 -0.23 0.05 -0.15 0.72 -0.04 0.21 22 1 -0.21 0.06 -0.12 0.16 -0.11 0.16 0.30 -0.07 0.16 40 41 42 A A A Frequencies -- 1365.3821 1379.2193 1410.4493 Red. masses -- 2.0395 1.2816 1.2785 Frc consts -- 2.2402 1.4364 1.4985 IR Inten -- 6.6587 2.1106 9.0394 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.01 -0.07 -0.01 -0.02 0.02 0.01 0.00 2 6 0.04 0.04 0.03 0.02 0.07 0.06 -0.00 0.01 0.00 3 6 0.13 -0.01 -0.07 -0.03 -0.00 0.01 0.01 0.00 -0.00 4 6 -0.08 -0.05 0.01 -0.04 -0.03 -0.01 -0.01 -0.01 -0.00 5 6 -0.01 0.11 0.08 0.00 -0.03 -0.02 -0.00 0.01 0.00 6 6 0.07 -0.02 -0.05 0.03 -0.02 -0.03 0.01 -0.00 -0.01 7 6 -0.11 -0.07 -0.00 0.03 0.02 -0.00 -0.01 -0.00 0.00 8 1 0.30 0.24 0.05 -0.33 -0.28 -0.03 -0.01 -0.00 0.00 9 1 0.06 -0.02 -0.04 -0.29 0.04 0.18 -0.03 0.00 0.02 10 1 0.01 -0.22 -0.16 -0.01 0.20 0.15 -0.00 0.01 0.01 11 1 -0.12 -0.08 0.00 0.24 0.19 0.01 0.03 0.02 0.00 12 1 -0.36 0.08 0.25 0.32 -0.08 -0.20 -0.00 0.01 -0.01 13 6 0.04 0.01 -0.04 0.03 -0.01 -0.02 -0.07 -0.11 -0.02 14 7 -0.00 -0.00 0.02 -0.00 -0.00 0.01 0.00 0.05 0.05 15 1 0.06 0.01 -0.05 0.02 0.00 -0.02 0.34 0.01 -0.08 16 1 -0.11 0.01 -0.00 -0.04 0.01 -0.00 -0.33 -0.07 0.00 17 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 18 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 20 1 -0.08 0.02 -0.08 -0.16 0.05 -0.11 0.60 0.56 -0.18 21 1 0.28 -0.02 0.13 0.01 -0.00 0.08 -0.18 0.02 -0.06 22 1 0.54 -0.06 0.22 0.53 -0.05 0.18 0.03 -0.03 0.02 43 44 45 A A A Frequencies -- 1499.8768 1510.0370 1545.1719 Red. masses -- 2.0467 1.1315 2.1822 Frc consts -- 2.7128 1.5202 3.0698 IR Inten -- 7.8739 7.7122 12.3305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.04 -0.04 -0.04 0.06 -0.03 -0.01 0.00 2 6 0.01 -0.12 -0.09 0.01 0.03 0.02 0.13 0.03 -0.04 3 6 0.07 0.06 0.01 -0.02 -0.01 0.00 -0.07 0.06 0.08 4 6 -0.12 -0.03 0.04 0.02 -0.00 -0.01 -0.10 -0.12 -0.03 5 6 0.01 -0.10 -0.07 0.00 0.02 0.01 0.10 0.03 -0.03 6 6 0.12 0.04 -0.03 -0.03 -0.01 0.01 -0.11 0.05 0.09 7 6 -0.08 0.02 0.05 0.02 -0.00 -0.01 -0.06 -0.09 -0.04 8 1 0.12 0.20 0.08 -0.03 -0.04 -0.02 0.38 0.24 -0.01 9 1 -0.26 0.13 0.23 0.06 -0.03 -0.05 0.41 -0.04 -0.24 10 1 -0.03 0.47 0.35 0.01 -0.09 -0.07 0.12 0.03 -0.04 11 1 0.23 0.27 0.08 -0.02 -0.04 -0.01 0.40 0.28 -0.00 12 1 -0.13 0.12 0.15 0.03 -0.02 -0.04 0.40 -0.02 -0.21 13 6 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.00 0.00 -0.00 14 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 15 1 -0.02 -0.00 0.01 0.00 -0.00 0.01 0.01 0.00 -0.01 16 1 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.01 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 20 1 -0.00 -0.00 0.01 -0.01 0.04 -0.02 0.00 0.00 -0.00 21 1 0.21 -0.04 -0.25 0.17 -0.12 -0.64 -0.03 -0.00 0.05 22 1 -0.16 0.20 -0.11 0.18 0.65 -0.23 -0.03 -0.06 0.03 46 47 48 A A A Frequencies -- 1640.9601 1660.5491 1684.7776 Red. masses -- 5.4155 5.5022 1.0860 Frc consts -- 8.5919 8.9389 1.8163 IR Inten -- 1.8285 1.0037 28.2502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 0.02 0.01 -0.01 -0.00 -0.00 -0.00 2 6 0.01 -0.24 -0.18 -0.20 -0.06 0.05 0.00 0.00 0.00 3 6 -0.10 0.12 0.14 0.28 0.01 -0.13 -0.00 -0.00 0.00 4 6 -0.05 -0.18 -0.10 -0.25 -0.13 0.03 0.00 0.00 0.00 5 6 -0.02 0.29 0.22 0.13 0.04 -0.04 -0.00 -0.00 -0.00 6 6 0.08 -0.15 -0.15 -0.25 -0.02 0.11 0.00 0.00 -0.00 7 6 0.08 0.18 0.09 0.26 0.15 -0.03 -0.00 -0.00 -0.00 8 1 -0.29 -0.11 0.06 -0.28 -0.29 -0.08 0.01 0.00 0.00 9 1 -0.23 -0.10 0.04 0.22 -0.12 -0.20 -0.00 0.00 0.00 10 1 0.02 -0.39 -0.29 0.14 0.05 -0.04 -0.00 0.00 0.00 11 1 0.21 0.02 -0.10 0.20 0.25 0.07 -0.00 -0.00 -0.00 12 1 0.28 0.05 -0.10 -0.31 0.14 0.25 0.00 -0.00 -0.00 13 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.00 0.02 -0.01 14 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.06 0.04 -0.03 15 1 -0.02 -0.00 0.02 -0.04 -0.01 0.05 -0.36 -0.11 0.58 16 1 -0.01 -0.01 -0.00 -0.03 -0.05 -0.00 -0.41 -0.58 -0.07 17 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 19 1 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 20 1 -0.01 -0.00 0.00 -0.01 0.00 0.00 0.03 -0.00 0.00 21 1 0.14 0.01 -0.00 0.03 0.01 -0.01 0.01 -0.00 0.03 22 1 -0.18 -0.06 -0.00 0.01 0.00 -0.01 0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 2372.6807 3071.3714 3095.4917 Red. masses -- 6.4480 1.0609 1.0833 Frc consts -- 21.3873 5.8966 6.1161 IR Inten -- 94.9319 19.5537 9.0213 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.02 0.02 -0.06 0.00 0.02 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 7 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 8 1 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 9 1 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.05 0.00 -0.00 0.01 0.01 0.02 -0.03 -0.07 14 7 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 15 1 0.01 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.01 -0.00 16 1 0.01 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 17 6 -0.02 0.55 -0.10 0.00 -0.00 0.00 0.00 -0.00 0.00 18 7 0.01 -0.38 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.02 -0.71 0.13 -0.00 0.00 -0.00 0.00 0.01 -0.00 20 1 0.01 -0.02 0.05 0.04 -0.06 -0.12 -0.25 0.43 0.83 21 1 -0.01 -0.01 -0.01 -0.04 -0.62 0.05 -0.02 -0.25 0.03 22 1 -0.01 0.01 -0.00 -0.20 0.34 0.66 0.01 -0.01 -0.01 52 53 54 A A A Frequencies -- 3123.3895 3182.3987 3185.9950 Red. masses -- 1.1056 1.0878 1.0875 Frc consts -- 6.3546 6.4911 6.5040 IR Inten -- 5.3516 11.0003 9.1809 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.00 -0.03 -0.06 -0.03 -0.01 -0.01 -0.01 4 6 -0.00 -0.00 -0.00 -0.01 0.02 0.02 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.02 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.03 0.02 7 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.04 -0.04 -0.05 8 1 0.01 -0.00 -0.01 0.02 -0.03 -0.03 -0.42 0.47 0.56 9 1 0.00 0.00 0.00 0.04 0.09 0.04 -0.19 -0.38 -0.18 10 1 0.00 0.00 0.00 -0.15 -0.04 0.04 0.19 0.05 -0.06 11 1 -0.00 0.00 0.00 0.20 -0.22 -0.26 -0.03 0.03 0.03 12 1 -0.00 -0.00 0.00 0.36 0.74 0.34 0.07 0.14 0.06 13 6 0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 7 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 18 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 -0.05 0.09 0.18 0.00 -0.00 -0.00 0.00 -0.00 0.00 21 1 0.06 0.73 -0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 22 1 -0.16 0.26 0.55 0.00 -0.00 -0.00 -0.01 0.00 0.01 55 56 57 A A A Frequencies -- 3196.1907 3205.4526 3215.8390 Red. masses -- 1.0896 1.0938 1.0979 Frc consts -- 6.5583 6.6218 6.6897 IR Inten -- 10.3872 48.7795 24.2563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.00 4 6 0.02 -0.02 -0.02 0.03 -0.03 -0.04 -0.02 0.03 0.03 5 6 -0.06 -0.02 0.02 0.00 0.00 0.00 -0.05 -0.02 0.02 6 6 0.01 0.02 0.01 -0.02 -0.05 -0.02 -0.02 -0.04 -0.02 7 6 -0.02 0.02 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 8 1 0.20 -0.22 -0.27 -0.14 0.15 0.19 -0.10 0.10 0.13 9 1 -0.12 -0.23 -0.11 0.27 0.53 0.25 0.21 0.43 0.20 10 1 0.66 0.19 -0.20 -0.03 -0.01 0.01 0.59 0.17 -0.18 11 1 -0.19 0.21 0.25 -0.34 0.37 0.43 0.25 -0.28 -0.33 12 1 0.12 0.25 0.12 0.09 0.19 0.08 -0.07 -0.13 -0.06 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 18 7 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 1 0.00 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3515.1528 3608.9580 3729.6840 Red. masses -- 1.0499 1.0961 1.1402 Frc consts -- 7.6434 8.4110 9.3451 IR Inten -- 26.0715 42.2314 926.0913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 7 0.02 0.04 -0.04 -0.01 -0.05 -0.06 0.00 0.00 0.00 15 1 -0.15 -0.54 -0.24 0.19 0.72 0.28 -0.00 -0.00 -0.00 16 1 -0.14 0.05 0.77 -0.10 0.01 0.60 0.00 0.00 -0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.01 18 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.10 0.02 19 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.98 -0.18 20 1 -0.00 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 -0.01 21 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 7 and mass 14.00307 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 7 and mass 14.00307 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 147.09222 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 856.200628 2660.210773 3049.005982 X 0.999783 0.018443 -0.009638 Y -0.018142 0.999372 0.030444 Z 0.010194 -0.030263 0.999490 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10116 0.03256 0.02841 Rotational constants (GHZ): 2.10785 0.67842 0.59191 Zero-point vibrational energy 484647.8 (Joules/Mol) 115.83359 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 60.89 88.95 133.79 222.99 316.88 (Kelvin) 342.48 390.27 451.92 504.82 601.18 705.54 787.47 796.54 823.19 826.97 900.77 912.91 1029.87 1036.73 1088.49 1164.84 1200.35 1246.02 1347.79 1391.51 1410.63 1451.00 1462.11 1467.35 1520.51 1590.24 1629.82 1689.54 1711.76 1744.95 1769.20 1801.68 1910.79 1943.98 1964.48 1984.39 2029.32 2157.99 2172.61 2223.16 2360.98 2389.16 2424.02 3413.76 4419.02 4453.72 4493.86 4578.76 4583.94 4598.61 4611.93 4626.88 5057.52 5192.49 5366.18 Zero-point correction= 0.184593 (Hartree/Particle) Thermal correction to Energy= 0.195226 Thermal correction to Enthalpy= 0.196171 Thermal correction to Gibbs Free Energy= 0.147820 Sum of electronic and zero-point Energies= -458.681372 Sum of electronic and thermal Energies= -458.670738 Sum of electronic and thermal Enthalpies= -458.669794 Sum of electronic and thermal Free Energies= -458.718144 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.506 40.615 101.762 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.868 Rotational 0.889 2.981 30.319 Vibrational 120.729 34.654 30.575 Vibration 1 0.595 1.980 5.147 Vibration 2 0.597 1.973 4.398 Vibration 3 0.602 1.954 3.596 Vibration 4 0.620 1.897 2.610 Vibration 5 0.647 1.810 1.957 Vibration 6 0.656 1.782 1.818 Vibration 7 0.675 1.726 1.588 Vibration 8 0.702 1.647 1.341 Vibration 9 0.728 1.573 1.162 Vibration 10 0.781 1.431 0.899 Vibration 11 0.846 1.271 0.683 Vibration 12 0.903 1.146 0.550 Vibration 13 0.909 1.132 0.537 Vibration 14 0.928 1.091 0.500 Vibration 15 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.101746D-67 -67.992483 -156.558478 Total V=0 0.820608D+17 16.914136 38.946237 Vib (Bot) 0.153818D-81 -81.812992 -188.381376 Vib (Bot) 1 0.488806D+01 0.689137 1.586796 Vib (Bot) 2 0.333935D+01 0.523662 1.205776 Vib (Bot) 3 0.220999D+01 0.344389 0.792986 Vib (Bot) 4 0.130640D+01 0.116075 0.267271 Vib (Bot) 5 0.898026D+00 -0.046711 -0.107557 Vib (Bot) 6 0.824474D+00 -0.083823 -0.193010 Vib (Bot) 7 0.712017D+00 -0.147510 -0.339654 Vib (Bot) 8 0.600569D+00 -0.221437 -0.509877 Vib (Bot) 9 0.525547D+00 -0.279389 -0.643316 Vib (Bot) 10 0.420924D+00 -0.375796 -0.865302 Vib (Bot) 11 0.338008D+00 -0.471073 -1.084687 Vib (Bot) 12 0.287469D+00 -0.541409 -1.246641 Vib (Bot) 13 0.282477D+00 -0.549017 -1.264159 Vib (Bot) 14 0.268425D+00 -0.571177 -1.315184 Vib (Bot) 15 0.266503D+00 -0.574299 -1.322372 Vib (V=0) 0.124059D+04 3.093627 7.123339 Vib (V=0) 1 0.541357D+01 0.733484 1.688909 Vib (V=0) 2 0.387658D+01 0.588448 1.354952 Vib (V=0) 3 0.276584D+01 0.441827 1.017345 Vib (V=0) 4 0.189881D+01 0.278481 0.641227 Vib (V=0) 5 0.152784D+01 0.184077 0.423853 Vib (V=0) 6 0.146424D+01 0.165612 0.381336 Vib (V=0) 7 0.137004D+01 0.136733 0.314839 Vib (V=0) 8 0.128146D+01 0.107706 0.248002 Vib (V=0) 9 0.122540D+01 0.088276 0.203264 Vib (V=0) 10 0.115359D+01 0.062051 0.142877 Vib (V=0) 11 0.110353D+01 0.042784 0.098515 Vib (V=0) 12 0.107675D+01 0.032114 0.073945 Vib (V=0) 13 0.107428D+01 0.031116 0.071647 Vib (V=0) 14 0.106750D+01 0.028366 0.065316 Vib (V=0) 15 0.106659D+01 0.027997 0.064466 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.701194D+08 7.845838 18.065711 Rotational 0.943345D+06 5.974671 13.757187 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009817 0.000000861 -0.000012763 2 6 -0.000013526 -0.000001066 -0.000011805 3 6 0.000000587 0.000003635 -0.000001910 4 6 -0.000006430 0.000002791 -0.000002959 5 6 0.000000525 0.000001216 -0.000000603 6 6 0.000002713 0.000002354 -0.000003043 7 6 0.000001370 0.000000959 0.000001052 8 1 0.000007488 -0.000002062 -0.000004083 9 1 0.000003203 -0.000002570 -0.000005468 10 1 -0.000000485 0.000001989 -0.000006347 11 1 -0.000004386 0.000004379 -0.000002892 12 1 -0.000006712 0.000003974 -0.000000757 13 6 0.000050097 0.000024779 0.000046510 14 7 -0.000038442 0.000003426 0.000021705 15 1 0.000005629 -0.000007394 -0.000004268 16 1 0.000002418 -0.000010709 0.000000073 17 6 -0.000031759 -0.000023555 -0.000033324 18 7 0.000012658 0.000001643 0.000011917 19 1 0.000004553 -0.000008100 0.000003660 20 1 0.000001445 -0.000001097 0.000005120 21 1 -0.000001133 0.000002565 0.000000998 22 1 0.000000370 0.000001982 -0.000000815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050097 RMS 0.000013233 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038157 RMS 0.000006658 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00184 0.00267 0.00473 0.01568 0.01744 Eigenvalues --- 0.01774 0.02155 0.02397 0.02419 0.02460 Eigenvalues --- 0.02525 0.02699 0.02798 0.02834 0.03194 Eigenvalues --- 0.04200 0.04425 0.04484 0.04640 0.06906 Eigenvalues --- 0.07928 0.09297 0.09588 0.10977 0.11638 Eigenvalues --- 0.12051 0.12203 0.12508 0.13076 0.14124 Eigenvalues --- 0.14772 0.16335 0.18166 0.18850 0.19229 Eigenvalues --- 0.19472 0.20025 0.21788 0.23389 0.27058 Eigenvalues --- 0.29081 0.31198 0.33773 0.33997 0.34411 Eigenvalues --- 0.35701 0.36012 0.36128 0.36183 0.36382 Eigenvalues --- 0.39451 0.41706 0.41877 0.45051 0.45624 Eigenvalues --- 0.46944 0.47157 0.48221 0.51011 1.38358 Angle between quadratic step and forces= 72.99 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00064821 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86100 -0.00001 0.00000 -0.00006 -0.00006 2.86094 R2 2.94299 -0.00000 0.00000 0.00005 0.00005 2.94304 R3 2.06938 -0.00000 0.00000 -0.00001 -0.00001 2.06937 R4 2.06946 -0.00000 0.00000 -0.00001 -0.00001 2.06946 R5 2.65193 -0.00000 0.00000 -0.00001 -0.00001 2.65192 R6 2.64880 0.00001 0.00000 0.00001 0.00001 2.64881 R7 2.63602 -0.00000 0.00000 -0.00000 -0.00000 2.63602 R8 2.05563 0.00000 0.00000 0.00000 0.00000 2.05564 R9 2.64160 0.00000 0.00000 0.00001 0.00001 2.64161 R10 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R11 2.63792 -0.00000 0.00000 -0.00000 -0.00000 2.63791 R12 2.05295 -0.00000 0.00000 -0.00000 -0.00000 2.05295 R13 2.63978 -0.00000 0.00000 -0.00000 -0.00000 2.63977 R14 2.05292 0.00000 0.00000 0.00000 0.00000 2.05292 R15 2.05480 -0.00000 0.00000 -0.00000 -0.00000 2.05480 R16 2.73921 0.00003 0.00000 0.00029 0.00029 2.73951 R17 2.81107 -0.00004 0.00000 -0.00038 -0.00038 2.81069 R18 2.07190 -0.00000 0.00000 0.00002 0.00002 2.07191 R19 1.91929 0.00001 0.00000 0.00006 0.00006 1.91935 R20 1.92207 0.00001 0.00000 0.00005 0.00005 1.92212 R21 2.16668 0.00001 0.00000 -0.00001 -0.00001 2.16668 R22 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A1 1.98191 0.00001 0.00000 0.00010 0.00010 1.98201 A2 1.94223 -0.00000 0.00000 -0.00004 -0.00004 1.94219 A3 1.93705 0.00000 0.00000 0.00003 0.00003 1.93708 A4 1.82635 -0.00000 0.00000 -0.00008 -0.00008 1.82627 A5 1.89383 -0.00001 0.00000 -0.00003 -0.00003 1.89381 A6 1.87642 0.00000 0.00000 0.00000 0.00000 1.87642 A7 2.10215 -0.00000 0.00000 -0.00000 -0.00000 2.10214 A8 2.10648 0.00000 0.00000 0.00000 0.00000 2.10649 A9 2.07437 -0.00000 0.00000 -0.00000 -0.00000 2.07437 A10 2.10460 -0.00000 0.00000 -0.00000 -0.00000 2.10459 A11 2.08989 -0.00000 0.00000 -0.00002 -0.00002 2.08987 A12 2.08864 0.00000 0.00000 0.00003 0.00003 2.08867 A13 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A14 2.09012 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A15 2.09666 -0.00000 0.00000 -0.00001 -0.00001 2.09665 A16 2.09013 0.00000 0.00000 -0.00000 -0.00000 2.09013 A17 2.09616 -0.00000 0.00000 -0.00001 -0.00001 2.09615 A18 2.09688 0.00000 0.00000 0.00001 0.00001 2.09689 A19 2.09561 -0.00000 0.00000 -0.00001 -0.00001 2.09560 A20 2.09798 0.00000 0.00000 0.00001 0.00001 2.09799 A21 2.08959 -0.00000 0.00000 -0.00001 -0.00001 2.08958 A22 2.10525 0.00000 0.00000 0.00001 0.00001 2.10526 A23 2.08915 0.00000 0.00000 0.00002 0.00002 2.08917 A24 2.08871 -0.00000 0.00000 -0.00003 -0.00003 2.08869 A25 2.05436 -0.00001 0.00000 -0.00004 -0.00004 2.05432 A26 1.92392 0.00002 0.00000 0.00024 0.00024 1.92416 A27 1.90036 -0.00000 0.00000 -0.00006 -0.00006 1.90030 A28 1.84650 -0.00001 0.00000 -0.00002 -0.00002 1.84648 A29 1.90853 0.00001 0.00000 -0.00014 -0.00014 1.90839 A30 1.81491 -0.00000 0.00000 0.00003 0.00003 1.81494 A31 1.92603 -0.00001 0.00000 -0.00040 -0.00040 1.92563 A32 1.94066 -0.00000 0.00000 -0.00027 -0.00027 1.94039 A33 1.89823 0.00000 0.00000 -0.00033 -0.00033 1.89790 A34 3.19593 -0.00002 0.00000 -0.00051 -0.00051 3.19541 A35 3.13845 -0.00000 0.00000 0.00012 0.00012 3.13857 A36 3.16001 0.00000 0.00000 0.00001 0.00001 3.16002 A37 3.13044 0.00000 0.00000 0.00001 0.00001 3.13046 D1 -1.35336 -0.00000 0.00000 -0.00057 -0.00057 -1.35393 D2 1.76754 -0.00000 0.00000 -0.00050 -0.00050 1.76704 D3 0.70192 -0.00000 0.00000 -0.00063 -0.00063 0.70128 D4 -2.46037 0.00000 0.00000 -0.00056 -0.00056 -2.46093 D5 2.79083 -0.00000 0.00000 -0.00063 -0.00063 2.79019 D6 -0.37146 0.00000 0.00000 -0.00056 -0.00056 -0.37202 D7 -3.11755 -0.00000 0.00000 -0.00063 -0.00063 -3.11819 D8 -0.99844 -0.00001 0.00000 -0.00049 -0.00049 -0.99893 D9 0.98202 -0.00000 0.00000 -0.00036 -0.00036 0.98166 D10 1.04431 -0.00000 0.00000 -0.00059 -0.00059 1.04372 D11 -3.11976 -0.00000 0.00000 -0.00044 -0.00044 -3.12021 D12 -1.13930 0.00000 0.00000 -0.00032 -0.00032 -1.13961 D13 -0.95487 -0.00000 0.00000 -0.00055 -0.00055 -0.95542 D14 1.16424 -0.00000 0.00000 -0.00040 -0.00040 1.16384 D15 -3.13848 0.00000 0.00000 -0.00027 -0.00027 -3.13876 D16 3.11867 0.00000 0.00000 0.00012 0.00012 3.11879 D17 -0.03376 0.00000 0.00000 0.00010 0.00010 -0.03366 D18 -0.00261 0.00000 0.00000 0.00004 0.00004 -0.00257 D19 3.12815 -0.00000 0.00000 0.00002 0.00002 3.12817 D20 -3.11848 -0.00000 0.00000 -0.00010 -0.00010 -3.11858 D21 0.03565 -0.00000 0.00000 -0.00002 -0.00002 0.03562 D22 0.00274 -0.00000 0.00000 -0.00002 -0.00002 0.00272 D23 -3.12632 0.00000 0.00000 0.00005 0.00005 -3.12626 D24 -0.00022 -0.00000 0.00000 -0.00002 -0.00002 -0.00024 D25 3.13610 -0.00000 0.00000 -0.00006 -0.00006 3.13604 D26 -3.13099 0.00000 0.00000 0.00000 0.00000 -3.13099 D27 0.00533 -0.00000 0.00000 -0.00004 -0.00004 0.00529 D28 0.00294 -0.00000 0.00000 -0.00002 -0.00002 0.00293 D29 3.13897 -0.00000 0.00000 -0.00005 -0.00005 3.13892 D30 -3.13335 0.00000 0.00000 0.00002 0.00002 -3.13333 D31 0.00267 -0.00000 0.00000 -0.00001 -0.00001 0.00266 D32 -0.00281 0.00000 0.00000 0.00004 0.00004 -0.00278 D33 3.13380 -0.00000 0.00000 -0.00003 -0.00003 3.13377 D34 -3.13883 0.00000 0.00000 0.00007 0.00007 -3.13876 D35 -0.00222 -0.00000 0.00000 0.00000 0.00000 -0.00221 D36 -0.00005 -0.00000 0.00000 -0.00002 -0.00002 -0.00006 D37 3.12901 -0.00000 0.00000 -0.00009 -0.00009 3.12892 D38 -3.13669 0.00000 0.00000 0.00005 0.00005 -3.13664 D39 -0.00763 -0.00000 0.00000 -0.00003 -0.00003 -0.00765 D40 -1.59952 0.00001 0.00000 0.00213 0.00213 -1.59739 D41 0.50848 0.00000 0.00000 0.00127 0.00127 0.50975 D42 2.52509 0.00000 0.00000 0.00186 0.00186 2.52695 D43 -1.65009 -0.00001 0.00000 0.00100 0.00100 -1.64910 D44 0.58005 0.00000 0.00000 0.00189 0.00189 0.58194 D45 2.68805 -0.00001 0.00000 0.00103 0.00103 2.68908 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002098 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-4.467326D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5139 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5574 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0951 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4033 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4017 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3979 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0864 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3959 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0864 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3969 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0864 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0874 -DE/DX = 0.0 ! ! R16 R(13,14) 1.4497 -DE/DX = 0.0 ! ! R17 R(13,17) 1.4874 -DE/DX = 0.0 ! ! R18 R(13,20) 1.0964 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0157 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0171 -DE/DX = 0.0 ! ! R21 R(17,18) 1.1466 -DE/DX = 0.0 ! ! R22 R(18,19) 1.0103 -DE/DX = 0.0 ! ! A1 A(2,1,13) 113.5607 -DE/DX = 0.0 ! ! A2 A(2,1,21) 111.2795 -DE/DX = 0.0 ! ! A3 A(2,1,22) 110.9864 -DE/DX = 0.0 ! ! A4 A(13,1,21) 104.6376 -DE/DX = 0.0 ! ! A5 A(13,1,22) 108.5072 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.5109 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.444 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6929 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.8528 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5844 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.7408 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.672 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1152 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7547 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1294 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7557 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1006 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.1429 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.0691 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.2062 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.7241 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.6225 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.7006 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6729 -DE/DX = 0.0 ! ! A25 A(1,13,14) 117.7041 -DE/DX = 0.0 ! ! A26 A(1,13,17) 110.246 -DE/DX = 0.0 ! ! A27 A(1,13,20) 108.8791 -DE/DX = 0.0 ! ! A28 A(14,13,17) 105.7954 -DE/DX = 0.0 ! ! A29 A(14,13,20) 109.3428 -DE/DX = 0.0 ! ! A30 A(17,13,20) 103.9884 -DE/DX = 0.0 ! ! A31 A(13,14,15) 110.3305 -DE/DX = 0.0 ! ! A32 A(13,14,16) 111.1762 -DE/DX = 0.0 ! ! A33 A(15,14,16) 108.7415 -DE/DX = 0.0 ! ! A34 L(13,17,18,3,-1) 183.0838 -DE/DX = 0.0 ! ! A35 L(17,18,19,5,-1) 179.8269 -DE/DX = 0.0 ! ! A36 L(13,17,18,3,-2) 181.056 -DE/DX = 0.0 ! ! A37 L(17,18,19,5,-2) 179.3619 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -77.5747 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 101.2441 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 40.1804 -DE/DX = 0.0 ! ! D4 D(21,1,2,7) -141.0008 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 159.8662 -DE/DX = 0.0 ! ! D6 D(22,1,2,7) -21.315 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -178.6589 -DE/DX = 0.0 ! ! D8 D(2,1,13,17) -57.2344 -DE/DX = 0.0 ! ! D9 D(2,1,13,20) 56.2452 -DE/DX = 0.0 ! ! D10 D(21,1,13,14) 59.8008 -DE/DX = 0.0 ! ! D11 D(21,1,13,17) -178.7747 -DE/DX = 0.0 ! ! D12 D(21,1,13,20) -65.295 -DE/DX = 0.0 ! ! D13 D(22,1,13,14) -54.7417 -DE/DX = 0.0 ! ! D14 D(22,1,13,17) 66.6829 -DE/DX = 0.0 ! ! D15 D(22,1,13,20) -179.8375 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 178.6932 -DE/DX = 0.0 ! ! D17 D(1,2,3,12) -1.9285 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) -0.1471 -DE/DX = 0.0 ! ! D19 D(7,2,3,12) 179.2312 -DE/DX = 0.0 ! ! D20 D(1,2,7,6) -178.6816 -DE/DX = 0.0 ! ! D21 D(1,2,7,8) 2.041 -DE/DX = 0.0 ! ! D22 D(3,2,7,6) 0.1557 -DE/DX = 0.0 ! ! D23 D(3,2,7,8) -179.1217 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -0.0135 -DE/DX = 0.0 ! ! D25 D(2,3,4,11) 179.6816 -DE/DX = 0.0 ! ! D26 D(12,3,4,5) -179.3922 -DE/DX = 0.0 ! ! D27 D(12,3,4,11) 0.3029 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 0.1676 -DE/DX = 0.0 ! ! D29 D(3,4,5,10) 179.8467 -DE/DX = 0.0 ! ! D30 D(11,4,5,6) -179.5264 -DE/DX = 0.0 ! ! D31 D(11,4,5,10) 0.1527 -DE/DX = 0.0 ! ! D32 D(4,5,6,7) -0.159 -DE/DX = 0.0 ! ! D33 D(4,5,6,9) 179.5521 -DE/DX = 0.0 ! ! D34 D(10,5,6,7) -179.838 -DE/DX = 0.0 ! ! D35 D(10,5,6,9) -0.1269 -DE/DX = 0.0 ! ! D36 D(5,6,7,2) -0.0036 -DE/DX = 0.0 ! ! D37 D(5,6,7,8) 179.2739 -DE/DX = 0.0 ! ! D38 D(9,6,7,2) -179.7161 -DE/DX = 0.0 ! ! D39 D(9,6,7,8) -0.4386 -DE/DX = 0.0 ! ! D40 D(1,13,14,15) -91.5235 -DE/DX = 0.0 ! ! D41 D(1,13,14,16) 29.2067 -DE/DX = 0.0 ! ! D42 D(17,13,14,15) 144.7836 -DE/DX = 0.0 ! ! D43 D(17,13,14,16) -94.4862 -DE/DX = 0.0 ! ! D44 D(20,13,14,15) 33.3428 -DE/DX = 0.0 ! ! D45 D(20,13,14,16) 154.0729 -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 0.345261D+01 0.877566D+01 0.292724D+02 x -0.303860D+01 -0.772336D+01 -0.257623D+02 y 0.714533D+00 0.181616D+01 0.605806D+01 z 0.147541D+01 0.375013D+01 0.125091D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.124807D+03 0.184944D+02 0.205778D+02 aniso 0.775652D+02 0.114940D+02 0.127888D+02 xx 0.148368D+03 0.219858D+02 0.244626D+02 yx 0.260126D+02 0.385467D+01 0.428890D+01 yy 0.866805D+02 0.128447D+02 0.142917D+02 zx 0.111430D+02 0.165122D+01 0.183723D+01 zy -0.970590D+01 -0.143827D+01 -0.160029D+01 zz 0.139371D+03 0.206527D+02 0.229792D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.69663903 0.22473539 -0.27742250 6 0.88792745 1.52366718 -2.27423409 6 -0.16888931 3.40759711 -3.81263562 6 1.29947732 4.64409137 -5.61918009 6 3.84796072 4.01401556 -5.91294961 6 4.91609550 2.13839564 -4.39645978 6 3.44338052 0.90145160 -2.58828462 1 4.28207577 -0.57313264 -1.42879545 1 6.89172966 1.62819586 -4.62242134 1 4.98997934 4.97403533 -7.32317788 1 0.45278402 6.09183718 -6.80313227 1 -2.15529906 3.89556219 -3.60843075 6 -1.09625448 1.84660021 2.14560213 7 -2.54226920 0.74222179 4.19320390 1 -4.39959883 1.19298794 4.01770544 1 -2.36984082 -1.17200223 4.21202091 6 1.38479766 2.55937316 3.25845689 7 3.26801363 3.04258225 4.21475860 1 4.92416877 3.48843603 5.05355160 1 -1.94283793 3.65933438 1.60704438 1 -2.60823070 -0.16153551 -0.96948688 1 0.14331111 -1.58439493 0.27413284 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.345261D+01 0.877566D+01 0.292724D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.345261D+01 0.877566D+01 0.292724D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.124807D+03 0.184944D+02 0.205778D+02 aniso 0.775652D+02 0.114940D+02 0.127888D+02 xx 0.150221D+03 0.222605D+02 0.247681D+02 yx -0.186639D+01 -0.276570D+00 -0.307726D+00 yy 0.996896D+02 0.147725D+02 0.164366D+02 zx -0.142221D+02 -0.210750D+01 -0.234491D+01 zy -0.340775D+02 -0.504977D+01 -0.561862D+01 zz 0.124509D+03 0.184503D+02 0.205287D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C9H11N2(1+)\BESSELMAN\01-Jan -2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d) Freq\\C9H11N2(+1) alpha-aminonitrile protonated at nitrile in water \\1,1\C,-0.0242186404,0.0379322486,-0.4117877221\C,1.3769424781,0.5929 904403,-0.2676207401\C,1.9648630606,1.3201655503,-1.3140105054\C,3.245 0742109,1.8561652735,-1.1740965453\C,3.956110858,1.6726675352,0.015362 2882\C,3.381695328,0.9481225323,1.0611580429\C,2.0996419936,0.41177689 54,0.9196369726\H,1.6630430211,-0.1615077336,1.7339275106\H,3.93060960 77,0.7949001994,1.9860332819\H,4.9540981982,2.0881189376,0.1231876654\ H,3.6893182109,2.4124546256,-1.9947046707\H,1.4219720897,1.4588645188, -2.2463890833\C,-1.1398697611,1.1088065899,-0.2275869639\N,-2.51801597 67,0.6685305727,-0.3170484093\H,-2.8553431272,0.7552683478,-1.27110171 14\H,-2.6143111444,-0.3003327052,-0.022851985\C,-1.0095711517,1.764084 4724,1.1014914927\N,-0.9665486316,2.2440125964,2.1418826398\H,-0.92627 39937,2.6765645438,3.0540445146\H,-0.9715276253,1.9231319586,-0.942169 6656\H,-0.1906239199,-0.3652157019,-1.4162570522\H,-0.1999760447,-0.77 35677579,0.3022502257\\Version=ES64L-G16RevC.01\State=1-A\HF=-458.8659 642\RMSD=4.205e-09\RMSF=1.323e-05\ZeroPoint=0.1845926\Thermal=0.195226 4\ETot=-458.6707377\HTot=-458.6697935\GTot=-458.718144\Dipole=-3.03860 3,0.714533,1.4754138\DipoleDeriv=0.1701909,-0.0817663,-0.1312201,0.035 4252,0.220858,0.0264372,-0.0198498,-0.0916267,0.0894531,0.1352268,0.09 40713,0.0211849,0.18406,-0.0849842,-0.0266711,0.0671825,-0.0035493,-0. 0366141,-0.0907377,-0.0068309,0.1108589,0.0131045,-0.1344718,-0.031872 ,0.0480597,-0.0273739,0.0733081,-0.0654513,0.0646329,-0.0761691,0.0640 991,-0.0381262,-0.1063774,-0.0914015,-0.1032976,0.0599355,0.085638,0.0 960658,0.0333613,0.079331,-0.0681895,-0.0032878,0.0376678,-0.0067156,- 0.0701347,-0.0256486,-0.0135222,0.1183558,-0.0108718,-0.1009697,-0.034 2057,0.1208886,-0.0389141,0.0909771,-0.1180986,0.0703486,-0.0641612,0. 0293286,-0.0573817,-0.1085529,0.0088169,-0.1065437,-0.0122184,0.042657 2,-0.0849029,0.0829706,-0.0696955,0.0526379,0.1024755,0.0588002,0.0916 482,-0.0170942,0.0228054,-0.0001117,-0.098213,-0.0038504,0.1127342,0.0 433608,-0.1132541,0.0395722,-0.0655625,-0.1015546,-0.0926592,-0.025380 9,-0.0962256,0.0858804,0.0060204,-0.02776,0.0056477,0.0896341,0.043924 3,-0.0616498,0.0624297,-0.0722078,0.0607873,0.0985782,0.0685866,0.1006 04,-0.0366189,0.0227355,0.000739,-0.126218,-0.0058229,0.1144919,0.0186 799,-0.101112,0.03195,-0.0491006,0.5883515,0.0807923,0.1467754,0.09938 03,0.3256572,0.2339964,0.2085705,0.2240238,0.3246548,-1.0974653,-0.035 2073,-0.0702992,0.1279049,-0.4045757,-0.133932,0.1073646,-0.1891269,-0 .5224802,0.3024127,-0.0602972,0.0573054,-0.1854731,0.2091164,-0.081153 ,-0.0300119,0.0258064,0.1438787,0.3046855,0.0447092,-0.0888355,-0.0624 653,0.1184618,0.0453528,-0.1708773,-0.0033592,0.2425083,0.4782405,0.06 67227,0.0702322,-0.0328261,0.4810576,0.3496281,-0.217903,0.4438672,1.2 499949,-0.1914451,-0.0220207,-0.0387923,0.0078838,-0.4535057,-0.498707 ,0.0763018,-0.622691,-1.3228884,0.4517699,0.011253,0.0227018,-0.018601 8,0.5238981,0.1609284,-0.0187633,0.1621923,0.7685296,0.1211558,-0.0427 696,-0.0365631,-0.0501,0.0155499,-0.0509622,0.0000602,0.0077389,0.0547 471,-0.0438901,0.002857,0.0049203,-0.0075201,0.040088,-0.0525005,-0.06 37168,-0.0633883,-0.0535006,-0.0355028,-0.030454,0.024756,-0.024857,-0 .0190143,0.0427636,0.0523506,0.1235354,-0.0014088\Polar=148.367835,26. 0126064,86.6805273,11.1429561,-9.7058967,139.3713142\Quadrupole=2.4225 245,-7.4625559,5.0400313,1.2834462,-2.463248,4.9737429\PG=C01 [X(C9H11 N2)]\NImag=0\\0.43259485,0.06620046,0.50717623,0.01849930,-0.03375751, 0.61265655,-0.17851062,-0.05139914,-0.01356456,0.56542034,-0.04304906, -0.09600437,0.00261093,0.14433284,0.30481893,-0.01260073,0.00221166,-0 .09137207,0.06955543,-0.15906129,0.60630103,-0.01776885,-0.01876364,0. 02265662,-0.14585184,-0.04715184,0.02236620,0.61487919,-0.01085264,-0. 00531423,0.00819176,-0.07005481,-0.13283921,0.07938243,0.17611876,0.28 531395,0.00239690,-0.00154231,0.00697086,0.07723520,0.10640107,-0.2288 0024,0.11100696,-0.16404798,0.64141134,0.00432299,-0.00250567,0.001767 64,-0.01748676,-0.03866980,0.06375548,-0.29971199,-0.08635387,-0.05728 009,0.60272508,-0.00205071,0.00323347,0.00403072,-0.02012463,-0.009150 27,0.01496122,-0.11062367,-0.11194564,0.00023143,0.19491323,0.30653166 ,0.00131306,0.00446809,-0.00302911,0.02188648,-0.00443271,0.04010836,- 0.00096339,0.02616902,-0.12235972,0.05361484,-0.19373941,0.64212375,-0 .00040316,0.00072976,-0.00027297,-0.00054375,0.00398668,-0.00226646,-0 .02668570,-0.00420604,-0.02679868,-0.17361204,0.00323175,-0.12779614,0 .65244045,0.00028279,-0.00071752,0.00023710,0.00418406,-0.01448578,0.0 2204428,0.01337561,0.02118197,-0.01817112,-0.02089588,-0.08472146,0.03 145514,0.20551909,0.29986242,-0.00055516,0.00007168,-0.00174069,-0.001 74782,0.02222790,-0.06003082,-0.06757685,-0.03754501,0.02026181,-0.071 40646,0.05717006,-0.27149334,0.08265795,-0.16379234,0.59839848,0.00280 099,-0.00131418,-0.00376978,-0.02692743,0.01365640,-0.06694933,-0.0414 9259,-0.02527376,0.02071584,0.05670766,0.01303425,0.02223038,-0.155864 83,-0.05572702,0.02737275,0.60642012,-0.00098753,0.00492190,0.00357958 ,-0.00398371,0.02052274,-0.03683444,-0.02457222,-0.02365438,0.01134356 ,0.03061882,0.00694870,0.03420702,-0.08036305,-0.13857231,0.09111346,0 .17259219,0.29161667,-0.00289235,0.00304267,-0.00255055,-0.02544376,-0 .01757263,0.02026898,0.01987054,0.01120234,-0.01089093,-0.01844110,0.0 1536378,-0.04747528,0.08342147,0.11669633,-0.23977648,0.10896117,-0.17 818103,0.65323760,-0.01960259,0.00104295,-0.02655178,-0.16535123,-0.01 858831,-0.06553017,0.05315346,0.02929331,-0.01841547,-0.04779733,-0.00 614275,-0.02914262,-0.01563370,-0.03892719,0.06434417,-0.29553976,-0.0 8361693,-0.05782613,0.60382639,-0.00897722,0.00394159,-0.01056447,0.00 681849,-0.08557120,0.05731421,0.01209188,0.00783659,0.01606207,-0.0061 1139,-0.00688610,-0.00750056,-0.02085917,-0.00959113,0.01574767,-0.108 55818,-0.11160286,-0.00008253,0.19640631,0.31144928,-0.00692652,-0.001 23879,0.00088111,-0.12052319,0.03003862,-0.26047946,0.02126213,0.03445 460,-0.04763196,-0.02966671,-0.00751361,-0.02180898,0.02342783,-0.0035 1790,0.03970800,-0.00203719,0.02561020,-0.12241682,0.05417442,-0.19382 638,0.62584417,0.00042675,0.00232327,0.00021289,0.00930507,0.00861319, -0.01258396,-0.00055589,-0.00158790,-0.00386001,-0.00073915,0.00009105 ,-0.00056139,-0.00366388,-0.00376957,-0.00300515,-0.00751941,-0.015458 34,0.02390200,-0.10090885,-0.06626427,0.07925388,0.10400824,0.00137474 ,-0.00222805,-0.00229558,-0.00318757,0.00027377,0.00209976,-0.00102845 ,0.00485109,0.00177653,0.00016679,-0.00015539,-0.00038538,-0.00413802, 0.00485563,0.00084563,-0.00353336,-0.00301522,0.00953414,-0.06638658,- 0.12041024,0.11761979,0.07425742,0.11899897,0.00227500,-0.00046378,0.0 0009495,0.01209091,0.01452982,-0.01626726,-0.00479152,0.00156322,-0.00 226331,-0.00068469,-0.00046670,-0.00007030,-0.00194810,0.00147710,0.00 213680,-0.00267831,-0.00281057,0.00618431,0.07942937,0.11677149,-0.212 52139,-0.08447454,-0.12885840,0.22280240,-0.00015152,0.00028075,-0.001 29139,-0.00302862,-0.00470565,0.00033553,-0.00057318,-0.00038384,0.000 65486,0.00032817,-0.00365956,0.00120615,0.01067392,-0.00210493,0.01279 885,-0.12830603,0.01222644,-0.12435541,-0.01059662,0.00537554,-0.02614 170,0.00047060,0.00163841,0.00098776,0.13116863,-0.00008928,0.00038832 ,-0.00047261,-0.00461319,0.00433215,0.00196438,-0.00045620,-0.00065509 ,0.00004332,-0.00407990,0.00343981,0.00407004,0.00961202,0.00131600,0. 01397156,0.01216965,-0.04929824,0.04123859,-0.00627216,0.00468643,-0.0 1126624,0.00190635,-0.00247094,-0.00142254,-0.01059565,0.04159055,0.00 026617,0.00023682,-0.00002087,-0.00099834,0.00171597,0.00240618,0.0006 5621,0.00005209,0.00021915,0.00225052,0.00451074,-0.00076838,-0.013668 12,0.00186774,-0.01558426,-0.12443166,0.04106575,-0.26056928,0.0005045 3,0.00086002,0.00126465,0.00047358,-0.00159356,0.00013650,0.13497811,- 0.04667328,0.27362114,-0.00013329,0.00032259,0.00017333,0.00043999,0.0 0048580,0.00008897,0.00136903,-0.00107595,-0.00371129,-0.01042801,-0.0 0646896,0.00074003,-0.29383797,-0.10641393,-0.02896538,-0.00769225,-0. 00353852,-0.00315113,0.00189077,-0.00309128,0.00127353,-0.00050502,-0. 00022358,-0.00021182,0.00012646,0.00157307,0.00079738,0.30926633,0.000 50554,-0.00061018,-0.00041105,0.00029362,-0.00060478,0.00026993,-0.001 42987,0.00527020,0.00283022,0.00497016,0.00486581,0.00072975,-0.106341 83,-0.08470517,-0.00339908,-0.01520149,-0.00279502,-0.00296075,-0.0026 0755,0.00401526,0.00494498,-0.00088264,-0.00016825,-0.00009313,0.00182 574,-0.00247710,-0.00160655,0.11724419,0.07960321,0.00022636,-0.000339 27,0.00004288,0.00005059,0.00024505,-0.00116446,-0.00278161,0.00328886 ,-0.00342581,-0.02585665,-0.01143517,0.00171196,-0.02896933,-0.0034131 2,-0.06000420,0.02339211,0.00920895,0.00668769,0.00035899,0.00447959,- 0.00246888,0.00121484,0.00054893,0.00021518,0.00023634,-0.00186202,0.0 0045046,0.03233311,0.00124988,0.05740356,0.00000241,-0.00075796,0.0012 4303,-0.00325579,-0.00347740,-0.00310159,-0.00788576,-0.01504903,0.023 77723,-0.10350997,-0.06659337,0.08340898,0.01067522,0.00928680,-0.0134 4334,-0.00042953,-0.00177626,-0.00374909,-0.00073958,0.00009472,-0.000 68042,-0.00006356,0.00039594,0.00034458,0.00045737,0.00044572,-0.00075 222,0.00020500,0.00139163,0.00120104,0.10454397,0.00009786,0.00004242, 0.00060232,-0.00430262,0.00513515,0.00119239,-0.00358297,-0.00293920,0 .00932215,-0.06672969,-0.11715443,0.11565520,-0.00203274,0.00121559,0. 00192758,-0.00129526,0.00543625,0.00214955,0.00002785,-0.00014001,-0.0 0045861,0.00039579,-0.00089976,-0.00033774,-0.00017461,0.00008922,0.00 012319,0.00163526,-0.00257361,-0.00137460,0.07433721,0.11465735,-0.000 24005,-0.00008527,0.00022430,-0.00206137,0.00137077,0.00208489,-0.0029 0681,-0.00282300,0.00618118,0.08343445,0.11586154,-0.21764899,0.013214 21,0.01401915,-0.01555918,-0.00476911,0.00171324,-0.00219357,-0.000746 72,-0.00048060,-0.00009671,0.00035508,-0.00029467,-0.00015746,0.000673 08,0.00082008,-0.00089594,0.00063605,-0.00162315,0.00058368,-0.0886810 9,-0.12709745,0.22727631,0.00013997,0.00151540,0.00084883,0.00990669,- 0.00176312,0.01188448,-0.12504258,0.00921039,-0.12027428,-0.01039863,0 .00517347,-0.02669021,-0.00338205,-0.00506044,0.00004988,-0.00057730,- 0.00030103,0.00056708,0.00010827,-0.00357929,0.00141236,0.00059213,-0. 00023324,0.00060995,-0.00009443,0.00052542,0.00003045,-0.00065222,0.00 020620,-0.00140804,0.00048407,0.00172180,0.00101053,0.12918343,0.00238 826,-0.00163289,-0.00069513,0.00826926,0.00083802,0.01418947,0.0095773 9,-0.04773016,0.03713997,-0.00628160,0.00496608,-0.01143114,-0.0045208 0,0.00440014,0.00217086,-0.00035411,-0.00054911,-0.00002401,-0.0038622 8,0.00275707,0.00389502,0.00035625,0.00036618,0.00088636,0.00052551,-0 .00083225,-0.00044887,-0.00038860,0.00021667,-0.00055549,0.00191014,-0 .00263846,-0.00138960,-0.00764140,0.04004406,-0.00045127,-0.00183529,0 .00034390,-0.01366231,0.00157846,-0.01651058,-0.12118071,0.03782863,-0 .26070667,0.00028340,0.00101894,0.00116667,-0.00098966,0.00156004,0.00 245714,0.00065996,0.00002564,0.00021688,0.00251718,0.00412324,-0.00081 865,-0.00072990,0.00029294,-0.00083650,0.00004400,-0.00040575,-0.00020 999,0.00004729,0.00009247,-0.00006189,0.00049054,-0.00156386,0.0002107 1,0.13164020,-0.04313795,0.27490090,-0.08963284,0.03820349,0.00755856, -0.03291839,0.01322951,0.00260361,0.00132758,0.00176112,-0.00154581,-0 .00013592,-0.00061505,-0.00097387,0.00002348,0.00020130,-0.00004011,-0 .00030540,-0.00151217,0.00002290,0.00120795,0.00044087,0.00259902,-0.0 0034076,0.00055129,-0.00008976,0.00006005,-0.00002903,-0.00002485,-0.0 0000727,0.00009543,0.00003499,0.00009827,0.00003838,0.00002300,-0.0002 9844,0.00004434,0.00038319,0.42946237,0.01734795,-0.11649220,-0.002983 28,-0.00329609,0.01558241,0.00350568,-0.00255297,-0.00048018,-0.000369 49,0.00060955,-0.00049377,0.00020007,-0.00061712,-0.00001333,-0.000173 35,0.00009135,-0.00040263,-0.00056639,-0.00197310,-0.00137749,-0.00003 115,-0.00003562,0.00033772,-0.00010334,-0.00026839,-0.00005942,-0.0000 8307,-0.00005574,-0.00003274,-0.00001282,-0.00018009,-0.00015199,0.000 02324,-0.00004000,0.00019589,0.00031780,0.04116641,0.50277112,-0.00849 553,0.00326529,-0.06902537,-0.00209925,0.00451597,-0.00114317,0.000839 37,0.00085488,0.00000117,-0.00028834,0.00008193,-0.00002061,0.00001800 ,-0.00003969,0.00028017,0.00034890,-0.00016096,-0.00060125,-0.00179229 ,-0.00101787,-0.00039392,-0.00020591,0.00028353,0.00009437,-0.00009389 ,0.00000845,-0.00000027,-0.00000161,-0.00001796,0.00000312,-0.00000769 ,-0.00000362,0.00000254,0.00042372,-0.00007572,0.00002302,-0.00911756, -0.09079617,0.47192975,-0.03398871,-0.01238374,-0.00303467,-0.00092957 ,0.00683940,0.00028769,-0.00078259,-0.00009179,-0.00095618,0.00011028, -0.00032891,-0.00001067,-0.00038137,-0.00003615,-0.00010300,-0.0000780 6,-0.00038631,-0.00038924,-0.00127549,-0.00099080,0.00096939,0.0001136 1,0.00020982,0.00002480,-0.00023873,-0.00010122,-0.00013072,-0.0001288 0,-0.00000329,0.00001038,-0.00018028,-0.00012927,0.00006961,0.00015307 ,0.00014721,0.00010921,-0.19655549,-0.01795145,0.01743489,0.37409986,0 .01715669,0.00939991,0.00396492,0.00242180,-0.00276803,-0.00026645,0.0 0017448,-0.00010266,0.00040020,0.00011141,0.00028669,0.00010976,0.0001 1378,0.00007024,-0.00014845,-0.00013132,0.00012045,0.00022914,0.000697 97,0.00045736,-0.00029740,-0.00001594,-0.00013837,0.00001353,0.0001037 9,0.00002284,0.00004128,0.00004298,-0.00000906,-0.00001443,0.00007561, 0.00004345,-0.00002080,0.00001868,-0.00011408,-0.00020856,-0.07432111, -0.09542745,0.02194244,0.12356649,0.54239789,0.00289746,0.00105438,0.0 0389691,-0.00000513,-0.00106549,0.00248085,0.00021672,0.00018277,-0.00 003674,-0.00035971,-0.00020059,-0.00023702,0.00005352,-0.00014317,0.00 034989,0.00031975,0.00018112,0.00016242,0.00046974,0.00030335,-0.00021 953,0.00003337,-0.00008856,-0.00002184,0.00006131,0.00004545,0.0000205 7,0.00001013,0.00001333,0.00001055,0.00002773,-0.00001231,-0.00002325, -0.00013674,0.00009745,0.00009625,-0.05058951,0.00767320,-0.08578633,0 .18143058,-0.16387712,0.54570485,-0.00155018,-0.00077236,-0.00081483,- 0.00043243,0.00030595,0.00083557,0.00003842,0.00009231,-0.00004730,-0. 00008353,-0.00009275,-0.00009243,-0.00000558,-0.00003531,0.00009198,0. 00009561,-0.00002047,0.00002311,0.00009705,0.00004004,-0.00001677,-0.0 0001522,0.00001595,-0.00000698,0.00000910,0.00001487,0.00000397,-0.000 00179,0.00001060,0.00000544,0.00000431,-0.00000969,-0.00000532,-0.0000 5617,0.00003878,0.00005036,-0.02139258,0.00009456,-0.03795615,-0.06622 940,-0.01017207,-0.10329586,0.09150831,0.00162245,-0.00016148,0.000877 18,0.00021292,-0.00005948,-0.00038687,0.00005089,0.00009232,-0.0000554 6,-0.00002341,0.00001769,-0.00001686,-0.00001907,-0.00001497,0.0000023 1,-0.00001537,0.00002412,0.00000884,-0.00005342,-0.00003128,0.00011710 ,0.00003338,-0.00002835,0.00000446,-0.00001679,-0.00000883,-0.00001166 ,-0.00000907,-0.00000817,-0.00000046,-0.00000928,-0.00000466,0.0000087 8,0.00002950,-0.00001058,-0.00000761,-0.00182758,-0.00145817,-0.010902 21,-0.01890954,-0.04462700,0.02854289,0.00898376,0.04961361,0.00141922 ,0.00084892,0.00048589,0.00027745,-0.00041865,-0.00023000,0.00001741,0 .00001341,0.00006757,0.00001587,0.00003664,0.00003134,0.00003769,0.000 02227,-0.00002029,-0.00003340,0.00001060,0.00001428,0.00008684,0.00007 577,-0.00003508,-0.00000878,-0.00001530,0.00000075,0.00001428,0.000000 56,0.00000868,0.00000851,-0.00000004,-0.00000125,0.00001205,0.00000903 ,-0.00000649,-0.00000346,-0.00002084,-0.00001034,0.00951067,-0.0018772 1,0.00146155,-0.14572497,0.05824220,-0.39422078,0.13473095,-0.05120253 ,0.40024350,0.00360779,-0.00120858,0.00136732,-0.00014604,-0.00028361, -0.00045459,0.00024291,0.00014408,0.00020250,0.00007004,0.00010717,-0. 00002463,0.00007415,0.00004868,-0.00006404,-0.00006424,-0.00000562,0.0 0007517,0.00029597,0.00020405,-0.00001208,-0.00004970,-0.00004038,-0.0 0000594,0.00005276,0.00000749,0.00002257,0.00002456,0.00000226,-0.0000 0382,0.00005403,0.00002787,-0.00001209,-0.00000278,-0.00004322,-0.0000 7595,-0.01229144,-0.04166604,0.01177429,-0.04276903,-0.01602432,-0.021 20822,0.00080959,0.01507183,-0.00032971,0.05792720,0.00180453,0.002762 04,-0.00069292,0.00051009,-0.00036471,-0.00017024,0.00011985,-0.000015 93,0.00001556,-0.00004103,0.00001654,-0.00002365,-0.00000725,-0.000018 31,0.00002977,0.00002539,0.00002324,0.00001282,-0.00002158,-0.00000229 ,-0.00003999,0.00000531,-0.00000865,0.00000679,0.00000111,0.00000268,- 0.00000089,-0.00000061,-0.00000210,0.00000007,-0.00000046,0.00000529,0 .00000323,0.00000141,-0.00000430,-0.00000077,0.00291281,-0.00765068,-0 .00153227,-0.05008323,-0.39661791,0.13062779,0.00172905,-0.00216937,-0 .00523831,0.04535873,0.40420995,-0.00123951,-0.00064574,0.00045750,0.0 0009609,0.00061861,-0.00000795,-0.00009414,-0.00007286,-0.00010281,0.0 0000021,-0.00003749,-0.00000854,-0.00006000,-0.00002598,0.00000450,0.0 0001207,-0.00000427,-0.00004759,-0.00018927,-0.00020075,0.00006226,0.0 0001216,0.00001876,-0.00000131,-0.00003904,-0.00000561,-0.00001670,-0. 00001862,-0.00000125,0.00000123,-0.00002787,-0.00001933,0.00001133,0.0 0000744,0.00003022,0.00000981,0.00350741,-0.00075129,-0.00146151,-0.01 609479,0.08955794,-0.06991594,0.00517846,0.03725510,-0.00907305,0.0088 7966,-0.12356682,0.07854437,0.00621494,0.00982812,0.02264769,0.0031410 3,-0.00062836,-0.00041733,-0.00099910,-0.00166175,0.00092345,0.0008447 3,0.00024441,0.00065681,0.00006531,0.00045801,-0.00075880,-0.00072207, -0.00052191,-0.00030876,-0.00035210,-0.00033869,-0.00140283,-0.0010207 8,0.00050365,-0.00000697,0.00005827,0.00000603,0.00008922,0.00006881,0 .00006389,-0.00001719,0.00002085,0.00007152,-0.00004571,0.00003158,0.0 0010299,-0.00021312,-0.04311075,0.00991836,0.01175048,-0.02787856,-0.0 1614757,-0.03228721,-0.00448482,-0.00539375,-0.00075599,-0.00116219,-0 .00101142,-0.00150168,0.11138203,0.00518241,-0.01746040,-0.03007502,0. 00072615,0.00050388,0.00037418,0.00004999,0.00016635,-0.00008965,-0.00 037501,-0.00018762,-0.00023373,-0.00009035,-0.00021876,0.00039093,0.00 038959,0.00009095,-0.00004034,-0.00052822,0.00003131,-0.00006913,0.000 52809,-0.00045796,0.00035224,-0.00006990,-0.00001584,-0.00005782,-0.00 007429,0.00000141,0.00002267,-0.00005941,-0.00006952,0.00002071,0.0000 7032,0.00008470,-0.00010029,0.00987810,-0.09218266,-0.03349400,-0.0205 2286,-0.00667874,-0.00973406,-0.00098627,-0.00005166,-0.00113071,-0.00 029405,-0.00150829,-0.00225284,0.01832147,0.38295972,0.02155757,-0.016 07553,-0.01314839,0.00116114,0.00080748,0.00052021,-0.00011741,0.00020 823,-0.00096460,-0.00018456,-0.00017653,-0.00036860,-0.00037337,-0.000 14581,-0.00006587,-0.00031252,-0.00059981,-0.00005852,0.00020925,-0.00 066440,0.00123258,-0.00018357,0.00058358,0.00000284,-0.00019387,-0.000 04851,-0.00013590,-0.00015844,0.00005153,0.00001122,-0.00018796,-0.000 12814,0.00008892,0.00008744,0.00021549,-0.00006871,-0.00246145,-0.0372 9308,-0.15287623,-0.02430110,-0.00596193,-0.00530413,0.00005098,0.0009 0284,-0.00017418,0.00199953,0.00182391,0.00309209,0.04668859,0.5710261 1,1.33648947,-0.00276008,-0.00001676,-0.00282004,-0.00131411,0.0009005 0,0.00054137,0.00027096,0.00035575,-0.00015035,-0.00026800,-0.00007872 ,-0.00017474,0.00004666,-0.00013781,0.00028843,0.00028793,0.00025548,0 .00003849,-0.00019841,0.00030374,0.00055929,0.00001838,-0.00007838,0.0 0012005,0.00000200,0.00000186,-0.00001038,-0.00000382,-0.00001778,0.00 000352,0.00001066,-0.00001061,0.00000112,-0.00001268,-0.00002569,0.000 04958,0.00909879,-0.00382409,-0.00558204,0.00272169,0.00073786,0.00143 579,0.00017528,0.00094220,-0.00011142,0.00017569,0.00000967,0.00038829 ,-0.03610621,-0.02033770,-0.04293983,0.04221840,-0.00169891,0.00166926 ,0.00033747,-0.00057755,-0.00089061,-0.00023809,0.00018282,-0.00000851 ,0.00013801,0.00003710,0.00002706,0.00007887,0.00012042,0.00008033,-0. 00002024,-0.00001285,0.00004455,-0.00001449,0.00032456,0.00009267,-0.0 0026337,-0.00003192,0.00004694,-0.00014284,0.00006537,0.00001020,0.000 04244,0.00005050,0.00000143,-0.00000382,0.00005213,0.00005044,-0.00002 470,-0.00008212,-0.00005152,0.00007232,0.00254727,0.01625489,-0.004570 20,-0.00245691,0.00018856,-0.00199899,0.00061177,-0.00210693,0.0000557 3,-0.00002683,-0.00011657,-0.00045524,-0.02157954,-0.27630872,-0.51405 946,0.03118932,0.36756228,-0.00982304,0.00373156,-0.00490622,-0.000601 34,-0.00149681,-0.00028365,0.00026106,-0.00025038,0.00068218,0.0002176 0,0.00011110,0.00034232,0.00032591,0.00017548,-0.00004444,0.00015735,0 .00029713,-0.00000604,0.00026397,0.00049896,-0.00108210,-0.00007897,-0 .00023096,0.00001865,0.00017326,0.00003485,0.00011610,0.00012234,-0.00 000544,-0.00000137,0.00014709,0.00011449,-0.00007358,-0.00015523,-0.00 014541,0.00009128,0.01249510,0.00473681,0.00413489,-0.00758027,-0.0001 4653,-0.00399637,0.00129864,-0.00482072,-0.00007860,-0.00047169,-0.000 83973,-0.00242642,-0.04663925,-0.51782264,-1.14173573,0.06561954,0.708 22297,1.55276559,-0.00037134,-0.00024766,-0.00106563,-0.00021433,0.000 04575,0.00007489,0.00004060,0.00006792,-0.00002512,-0.00002746,-0.0000 0795,-0.00002958,-0.00000886,-0.00001291,0.00001874,0.00000530,-0.0000 0325,0.00000428,0.00001359,-0.00001157,0.00003620,-0.00000140,0.000012 57,0.00000320,-0.00000290,0.00000177,-0.00000161,-0.00000035,0.0000003 7,0.00000033,0.00000010,-0.00000068,-0.00000002,-0.00000179,-0.0000023 1,0.00000214,0.00459720,-0.00141207,-0.00198912,0.00157642,0.00049469, 0.00151515,-0.00002980,0.00060760,0.00006247,0.00000645,0.00006534,0.0 0018737,-0.00169507,0.00076264,0.00119045,-0.01567536,-0.00814309,-0.0 1683280,0.01155162,0.00099901,-0.00012316,0.00130658,0.00011591,0.0001 4711,0.00002936,-0.00004363,0.00003458,-0.00009882,-0.00001560,-0.0000 2133,-0.00002215,-0.00004167,-0.00002528,-0.00000593,-0.00000728,-0.00 001648,0.00002723,-0.00003334,-0.00001500,0.00006554,0.00004216,-0.000 01927,0.00000344,-0.00002220,-0.00000173,-0.00001560,-0.00001883,-0.00 000185,0.00000237,-0.00001992,-0.00001434,0.00001184,0.00001805,0.0000 1554,0.00000289,-0.00131588,0.00472957,-0.00315991,0.00090848,-0.00001 984,0.00084542,-0.00008269,0.00042487,0.00011473,0.00000755,0.00010612 ,0.00021053,0.00026768,0.00032621,0.00466436,-0.00851533,-0.10169469,- 0.18548055,0.00813950,0.09648708,0.00104602,-0.00059596,0.00010250,0.0 0026470,0.00032036,0.00009142,-0.00002285,0.00010052,-0.00015235,-0.00 007616,-0.00003586,-0.00005976,-0.00006562,-0.00007010,0.00006067,0.00 007409,0.00003324,0.00000970,-0.00015278,-0.00003004,0.00016706,0.0000 8509,-0.00004819,0.00002090,-0.00004119,-0.00000674,-0.00002738,-0.000 02991,-0.00000762,0.00000238,-0.00003273,-0.00002530,0.00001725,0.0000 3896,0.00001714,-0.00001896,-0.00087544,-0.00349814,0.00125198,0.00066 625,0.00035224,0.00098777,-0.00014713,0.00066418,0.00007497,0.00003746 ,0.00004473,0.00018046,-0.00033732,0.00407504,0.00552373,-0.01734284,- 0.18506301,-0.40407966,0.01687617,0.18244918,0.39502105,0.00003037,0.0 1844959,-0.01440800,0.00131668,0.00032052,-0.00051107,-0.00003745,0.00 029372,-0.00041921,-0.00031785,-0.00033744,0.00003937,0.00012230,-0.00 002287,0.00030481,0.00026151,0.00022564,-0.00003903,-0.00026697,-0.000 08350,-0.00036418,0.00006275,-0.00006807,0.00008032,0.00002325,-0.0000 0794,0.00002052,0.00003434,0.00000682,0.00004033,0.00001714,0.00004196 ,-0.00002141,-0.00063606,0.00023946,0.00060293,-0.04842028,-0.02797659 ,0.01785379,-0.01196846,-0.02804989,0.02018254,0.00184402,-0.00130303, 0.00097376,-0.00578594,-0.00023170,0.00071749,-0.00038792,0.00441938,0 .00192595,0.00035515,-0.00140917,-0.00226782,0.00001964,0.00001219,0.0 0041405,0.06582160,0.00129090,-0.01835506,0.01520923,-0.00150764,0.000 59048,-0.00062958,0.00011498,0.00008439,0.00011846,0.00030516,0.000152 49,-0.00000148,-0.00004163,0.00011765,-0.00034584,-0.00036702,-0.00024 597,0.00012013,0.00047032,0.00022180,0.00049298,-0.00001125,-0.0000005 6,-0.00005185,0.00000460,-0.00001892,-0.00001322,-0.00001175,-0.000002 80,-0.00001729,0.00000571,0.00000361,0.00001926,0.00015640,-0.00006746 ,-0.00021487,-0.03191558,-0.18848412,0.12690064,-0.00426248,-0.0099001 7,0.00715138,-0.00007692,0.00027440,0.00030610,-0.00229835,0.00062097, 0.00020948,0.00308412,0.01509673,-0.00924105,-0.00072796,-0.00430219,- 0.00350862,-0.00016315,-0.00064909,0.00104984,0.03378932,0.20582609,-0 .00096467,-0.00396021,0.00478650,-0.00000183,0.00005098,0.00016364,-0. 00002399,-0.00026890,0.00041957,-0.00006710,-0.00001689,-0.00021060,-0 .00002971,-0.00005386,0.00008406,0.00008040,0.00004528,-0.00003914,-0. 00014979,0.00007725,-0.00005585,0.00001344,-0.00001289,-0.00001876,0.0 0000130,-0.00000463,-0.00000249,-0.00001074,0.00001298,-0.00001055,0.0 0000085,-0.00000379,0.00000187,0.00013843,-0.00001904,-0.00032244,0.02 717285,0.13183949,-0.16667383,-0.00184749,-0.00456566,0.00492841,-0.00 021132,-0.00077605,0.00153873,-0.00148435,-0.00110732,0.00086406,0.003 41545,0.02055555,-0.03390206,-0.00033572,-0.00269021,-0.00031279,-0.00 013427,-0.00095242,0.00087698,-0.02650637,-0.13655868,0.18621902,-0.04 981716,-0.01712158,-0.03562042,-0.00680510,-0.01109451,-0.02960050,0.0 0105565,0.00144570,-0.00077929,-0.00018131,0.00047222,-0.00011259,-0.0 0012356,-0.00013851,-0.00020391,-0.00100646,0.00105484,-0.00037793,-0. 00353507,-0.00311289,0.00093550,0.00027509,-0.00036317,-0.00008984,-0. 00044367,-0.00004712,-0.00004365,-0.00000721,-0.00011953,0.00002123,0. 00001282,-0.00002155,0.00005583,0.00033972,-0.00037544,0.00056253,-0.0 0101384,0.01258657,0.02199544,0.00219110,-0.00125292,-0.00071964,-0.00 040312,0.00018573,-0.00011987,-0.00037215,-0.00023126,0.00032254,-0.00 429453,0.00350067,-0.00106839,0.00087963,0.00055700,0.00268205,0.00024 166,-0.00040400,-0.00028879,0.00097354,-0.00104988,-0.00022868,0.06157 643,-0.01631091,-0.08268382,-0.08587242,-0.00251892,-0.00296147,-0.009 14183,0.00019694,0.00096709,-0.00045950,-0.00003422,0.00007414,-0.0000 9704,-0.00002725,-0.00016777,0.00012441,0.00016677,0.00038168,-0.00024 241,-0.00080060,-0.00072174,0.00047832,-0.00009207,0.00013039,-0.00019 711,-0.00008391,-0.00001372,0.00000737,0.00000544,0.00003184,0.0000355 8,0.00005162,0.00001223,0.00000843,-0.00004554,-0.00018013,0.00051685, 0.00143709,-0.01427765,-0.02522396,-0.00184856,0.00184217,0.00178578,0 .00043294,0.00010949,0.00009921,0.00033353,0.00023495,0.00008033,0.004 15483,-0.00377731,0.00082220,-0.00078694,-0.00029217,-0.00221356,-0.00 021157,0.00033291,0.00022632,-0.00114021,0.00118656,-0.00031136,0.0134 8134,0.08902856,-0.03450361,-0.08776641,-0.27708043,-0.00146798,0.0005 6428,-0.00018622,0.00158472,0.00119592,0.00051338,-0.00092304,0.000152 32,0.00000513,0.00011640,-0.00008706,0.00052414,0.00028267,0.00036881, -0.00019219,-0.00064879,-0.00094584,0.00028969,0.00021666,-0.00012464, 0.00017351,-0.00007292,-0.00005347,-0.00002984,0.00002202,-0.00015117, -0.00003124,-0.00003337,-0.00006198,-0.00001006,0.00006927,-0.00048483 ,-0.00020529,-0.00054624,-0.00252983,-0.00524956,0.00017999,0.00105760 ,0.00104926,0.00029943,-0.00010879,-0.00012961,0.00022599,0.00002563,- 0.00018807,-0.00079539,-0.00048499,0.00068306,0.00033101,0.00017414,0. 00038201,0.00007247,0.00004355,0.00006551,0.00016915,0.00008244,0.0008 3872,0.03805146,0.09701093,0.29650957,-0.05545073,-0.03240508,0.026238 88,-0.00581379,-0.02330490,0.02168651,-0.00499029,-0.00219170,-0.00264 986,-0.00041100,-0.00014306,0.00147617,0.00002497,-0.00007384,-0.00005 753,-0.00005377,0.00007391,0.00008774,0.00120427,0.00020262,0.00186803 ,0.00011100,0.00015421,-0.00097749,0.00000513,0.00002744,-0.00003168,- 0.00002726,-0.00001247,-0.00009296,-0.00052174,-0.00010580,0.00001675, 0.00021621,-0.00010413,-0.00013959,0.00054772,0.02003461,-0.01480951,0 .00241849,0.00039891,-0.00005177,0.00010291,-0.00015997,-0.00007959,-0 .00069761,-0.00091476,-0.00004428,0.00038655,-0.00049074,-0.00238845,0 .00007746,0.00028061,0.00068650,-0.00002392,0.00000983,-0.00009002,-0. 00306135,0.00321213,0.00117331,0.00045753,0.00364017,-0.00262989,0.065 49922,-0.03223734,-0.19175181,0.12687220,-0.00231926,-0.00704473,0.007 18985,-0.00184813,-0.00011334,-0.00098820,0.00038485,0.00015586,0.0007 4118,-0.00000752,0.00015182,-0.00036359,-0.00033439,0.00002096,0.00005 900,0.00155075,0.00085998,0.00080541,-0.00040274,0.00014030,-0.0006604 3,0.00003818,-0.00002615,-0.00001889,0.00001127,-0.00001501,-0.0000534 6,-0.00012408,-0.00010500,-0.00004106,0.00009913,-0.00007341,0.0000447 3,-0.00097102,-0.02088711,0.01314140,-0.00118490,0.00157374,-0.0013840 4,-0.00012203,0.00018443,0.00006843,0.00057777,0.00049734,0.00005851,0 .00025792,-0.00034376,0.00328852,-0.00013863,-0.00025671,-0.00096199,0 .00001805,-0.00000194,0.00004816,0.00283182,-0.00214883,-0.00127963,0. 00204829,0.01074377,-0.00787660,0.03187201,0.20843960,0.02679538,0.129 37497,-0.16807015,-0.00044112,-0.00354868,0.00205033,-0.00027868,0.000 31943,0.00060692,-0.00010539,0.00009183,0.00006970,-0.00003480,-0.0000 9447,0.00005391,0.00037388,-0.00021250,0.00003578,-0.00121266,-0.00100 017,0.00057982,-0.00008080,0.00034452,0.00027697,0.00006458,0.00002413 ,0.00001786,0.00000626,0.00008212,0.00004572,0.00004425,-0.00000919,-0 .00001775,-0.00015108,-0.00021396,0.00025348,0.00035331,-0.00722767,0. 00404948,-0.00100968,-0.00040390,0.00007419,0.00002520,-0.00009446,0.0 0005241,-0.00043738,0.00062261,0.00002229,-0.00068416,-0.00123219,0.00 115879,0.00009090,0.00042270,0.00049396,0.00003428,-0.00004164,-0.0001 1623,0.00121208,-0.00107745,0.00082695,0.00462691,0.02256346,-0.017731 47,-0.02919127,-0.13868950,0.17526702\\-0.00000982,-0.00000086,0.00001 276,0.00001353,0.00000107,0.00001180,-0.00000059,-0.00000364,0.0000019 1,0.00000643,-0.00000279,0.00000296,-0.00000053,-0.00000122,0.00000060 ,-0.00000271,-0.00000235,0.00000304,-0.00000137,-0.00000096,-0.0000010 5,-0.00000749,0.00000206,0.00000408,-0.00000320,0.00000257,0.00000547, 0.00000048,-0.00000199,0.00000635,0.00000439,-0.00000438,0.00000289,0. 00000671,-0.00000397,0.00000076,-0.00005010,-0.00002478,-0.00004651,0. 00003844,-0.00000343,-0.00002170,-0.00000563,0.00000739,0.00000427,-0. 00000242,0.00001071,-0.00000007,0.00003176,0.00002355,0.00003332,-0.00 001266,-0.00000164,-0.00001192,-0.00000455,0.00000810,-0.00000366,-0.0 0000145,0.00000110,-0.00000512,0.00000113,-0.00000256,-0.00000100,-0.0 0000037,-0.00000198,0.00000082\\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 36 minutes 20.4 seconds. Elapsed time: 0 days 0 hours 3 minutes 2.9 seconds. File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 1 06:58:52 2021.