Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557313/Gau-10232.inp" -scrdir="/scratch/webmo-13362/557313/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10233. 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 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 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=4,6=6,7=112,11=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=4,6=6,7=112,11=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; --------------------------------- C7H13(+1) R 3-methylcyclohexylium --------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 H 5 B9 6 A8 1 D7 0 H 4 B10 3 A9 2 D8 0 C 4 B11 3 A10 2 D9 0 H 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 12 B14 4 A13 3 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54469 B2 1.54507 B3 1.53744 B4 1.54021 B5 1.53378 B6 1.11628 B7 1.1167 B8 1.11562 B9 1.11633 B10 1.11827 B11 1.53738 B12 1.11434 B13 1.11436 B14 1.11401 B15 1.11514 B16 1.11435 B17 1.09217 B18 1.11488 B19 1.11544 A1 118.49485 A2 110.03856 A3 110.70426 A4 109.51793 A5 109.44231 A6 109.5536 A7 109.53507 A8 109.09559 A9 108.23508 A10 110.64873 A11 111.22958 A12 111.13847 A13 111.23177 A14 109.76579 A15 108.09662 A16 120.73956 A17 108.28364 A18 110.05951 D1 47.54945 D2 -51.13547 D3 -47.24473 D4 -69.98332 D5 173.0203 D6 61.73827 D7 178.65423 D8 67.28385 D9 -174.62945 D10 -177.53679 D11 -57.8293 D12 62.31826 D13 169.50486 D14 -72.9623 D15 134.27475 D16 73.00827 D17 -169.14785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5447 estimate D2E/DX2 ! ! R2 R(1,6) 1.5338 estimate D2E/DX2 ! ! R3 R(1,19) 1.1149 estimate D2E/DX2 ! ! R4 R(1,20) 1.1154 estimate D2E/DX2 ! ! R5 R(2,3) 1.5451 estimate D2E/DX2 ! ! R6 R(2,18) 1.0922 estimate D2E/DX2 ! ! R7 R(3,4) 1.5374 estimate D2E/DX2 ! ! R8 R(3,16) 1.1151 estimate D2E/DX2 ! ! R9 R(3,17) 1.1143 estimate D2E/DX2 ! ! R10 R(4,5) 1.5402 estimate D2E/DX2 ! ! R11 R(4,11) 1.1183 estimate D2E/DX2 ! ! R12 R(4,12) 1.5374 estimate D2E/DX2 ! ! R13 R(5,6) 1.5372 estimate D2E/DX2 ! ! R14 R(5,9) 1.1156 estimate D2E/DX2 ! ! R15 R(5,10) 1.1163 estimate D2E/DX2 ! ! R16 R(6,7) 1.1163 estimate D2E/DX2 ! ! R17 R(6,8) 1.1167 estimate D2E/DX2 ! ! R18 R(12,13) 1.1143 estimate D2E/DX2 ! ! R19 R(12,14) 1.1144 estimate D2E/DX2 ! ! R20 R(12,15) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5179 estimate D2E/DX2 ! ! A2 A(2,1,19) 108.2836 estimate D2E/DX2 ! ! A3 A(2,1,20) 110.0595 estimate D2E/DX2 ! ! A4 A(6,1,19) 110.2477 estimate D2E/DX2 ! ! A5 A(6,1,20) 110.6895 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.9975 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4948 estimate D2E/DX2 ! ! A8 A(1,2,18) 120.7396 estimate D2E/DX2 ! ! A9 A(3,2,18) 120.7479 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.0386 estimate D2E/DX2 ! ! A11 A(2,3,16) 109.7658 estimate D2E/DX2 ! ! A12 A(2,3,17) 108.0966 estimate D2E/DX2 ! ! A13 A(4,3,16) 110.6126 estimate D2E/DX2 ! ! A14 A(4,3,17) 110.3009 estimate D2E/DX2 ! ! A15 A(16,3,17) 107.9664 estimate D2E/DX2 ! ! A16 A(3,4,5) 110.7043 estimate D2E/DX2 ! ! A17 A(3,4,11) 108.2351 estimate D2E/DX2 ! ! A18 A(3,4,12) 110.6487 estimate D2E/DX2 ! ! A19 A(5,4,11) 108.1917 estimate D2E/DX2 ! ! A20 A(5,4,12) 111.0005 estimate D2E/DX2 ! ! A21 A(11,4,12) 107.9443 estimate D2E/DX2 ! ! A22 A(4,5,6) 111.7865 estimate D2E/DX2 ! ! A23 A(4,5,9) 109.6576 estimate D2E/DX2 ! ! A24 A(4,5,10) 109.5658 estimate D2E/DX2 ! ! A25 A(6,5,9) 109.5351 estimate D2E/DX2 ! ! A26 A(6,5,10) 109.0956 estimate D2E/DX2 ! ! A27 A(9,5,10) 107.0831 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.4641 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.4423 estimate D2E/DX2 ! ! A30 A(1,6,8) 109.5536 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.384 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.9142 estimate D2E/DX2 ! ! A33 A(7,6,8) 106.9753 estimate D2E/DX2 ! ! A34 A(4,12,13) 111.2296 estimate D2E/DX2 ! ! A35 A(4,12,14) 111.1385 estimate D2E/DX2 ! ! A36 A(4,12,15) 111.2318 estimate D2E/DX2 ! ! A37 A(13,12,14) 107.4741 estimate D2E/DX2 ! ! A38 A(13,12,15) 107.7703 estimate D2E/DX2 ! ! A39 A(14,12,15) 107.8209 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -47.2447 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 134.2747 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 73.0083 estimate D2E/DX2 ! ! D4 D(19,1,2,18) -105.4723 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -169.1478 estimate D2E/DX2 ! ! D6 D(20,1,2,18) 12.3716 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 51.147 estimate D2E/DX2 ! ! D8 D(2,1,6,7) -69.9833 estimate D2E/DX2 ! ! D9 D(2,1,6,8) 173.0203 estimate D2E/DX2 ! ! D10 D(19,1,6,5) -67.9 estimate D2E/DX2 ! ! D11 D(19,1,6,7) 170.9697 estimate D2E/DX2 ! ! D12 D(19,1,6,8) 53.9734 estimate D2E/DX2 ! ! D13 D(20,1,6,5) 172.6715 estimate D2E/DX2 ! ! D14 D(20,1,6,7) 51.5412 estimate D2E/DX2 ! ! D15 D(20,1,6,8) -65.4552 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 47.5494 estimate D2E/DX2 ! ! D17 D(1,2,3,16) 169.5049 estimate D2E/DX2 ! ! D18 D(1,2,3,17) -72.9623 estimate D2E/DX2 ! ! D19 D(18,2,3,4) -133.9702 estimate D2E/DX2 ! ! D20 D(18,2,3,16) -12.0147 estimate D2E/DX2 ! ! D21 D(18,2,3,17) 105.5181 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -51.1355 estimate D2E/DX2 ! ! D23 D(2,3,4,11) 67.2838 estimate D2E/DX2 ! ! D24 D(2,3,4,12) -174.6295 estimate D2E/DX2 ! ! D25 D(16,3,4,5) -172.5868 estimate D2E/DX2 ! ! D26 D(16,3,4,11) -54.1675 estimate D2E/DX2 ! ! D27 D(16,3,4,12) 63.9192 estimate D2E/DX2 ! ! D28 D(17,3,4,5) 68.0383 estimate D2E/DX2 ! ! D29 D(17,3,4,11) -173.5424 estimate D2E/DX2 ! ! D30 D(17,3,4,12) -55.4557 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 59.6462 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -62.0335 estimate D2E/DX2 ! ! D33 D(3,4,5,10) -179.2924 estimate D2E/DX2 ! ! D34 D(11,4,5,6) -58.7995 estimate D2E/DX2 ! ! D35 D(11,4,5,9) 179.5209 estimate D2E/DX2 ! ! D36 D(11,4,5,10) 62.262 estimate D2E/DX2 ! ! D37 D(12,4,5,6) -177.0628 estimate D2E/DX2 ! ! D38 D(12,4,5,9) 61.2576 estimate D2E/DX2 ! ! D39 D(12,4,5,10) -56.0014 estimate D2E/DX2 ! ! D40 D(3,4,12,13) -177.5368 estimate D2E/DX2 ! ! D41 D(3,4,12,14) -57.8293 estimate D2E/DX2 ! ! D42 D(3,4,12,15) 62.3183 estimate D2E/DX2 ! ! D43 D(5,4,12,13) 59.1403 estimate D2E/DX2 ! ! D44 D(5,4,12,14) 178.8478 estimate D2E/DX2 ! ! D45 D(5,4,12,15) -61.0047 estimate D2E/DX2 ! ! D46 D(11,4,12,13) -59.2727 estimate D2E/DX2 ! ! D47 D(11,4,12,14) 60.4348 estimate D2E/DX2 ! ! D48 D(11,4,12,15) -179.4177 estimate D2E/DX2 ! ! D49 D(4,5,6,1) -60.0119 estimate D2E/DX2 ! ! D50 D(4,5,6,7) 61.1524 estimate D2E/DX2 ! ! D51 D(4,5,6,8) 178.3236 estimate D2E/DX2 ! ! D52 D(9,5,6,1) 61.7383 estimate D2E/DX2 ! ! D53 D(9,5,6,7) -177.0974 estimate D2E/DX2 ! ! D54 D(9,5,6,8) -59.9262 estimate D2E/DX2 ! ! D55 D(10,5,6,1) 178.6542 estimate D2E/DX2 ! ! D56 D(10,5,6,7) -60.1815 estimate D2E/DX2 ! ! D57 D(10,5,6,8) 56.9898 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= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.544693 3 6 0 1.357899 0.000000 2.281814 4 6 0 2.285983 1.065738 1.676361 5 6 0 2.362914 0.914604 0.145514 6 6 0 0.981405 1.061482 -0.512440 7 1 0 0.574663 2.078442 -0.296978 8 1 0 1.077538 0.977097 -1.621786 9 1 0 2.794797 -0.081262 -0.112053 10 1 0 3.050589 1.688295 -0.272444 11 1 0 1.858949 2.073268 1.906688 12 6 0 3.685202 0.988533 2.308630 13 1 0 4.353316 1.785598 1.908557 14 1 0 3.634316 1.118320 3.414235 15 1 0 4.167346 0.005630 2.102570 16 1 0 1.197039 0.191157 3.368604 17 1 0 1.810171 -1.012740 2.174192 18 1 0 -0.938389 -0.024892 2.102941 19 1 0 0.309356 -1.012380 -0.349760 20 1 0 -1.029037 0.197270 -0.382592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544693 0.000000 3 C 2.655290 1.545068 0.000000 4 C 3.028482 2.525639 1.537437 0.000000 5 C 2.537920 2.894403 2.531864 1.540212 0.000000 6 C 1.533785 2.514299 3.012698 2.548096 1.537220 7 H 2.176776 2.835826 3.403461 2.801473 2.179027 8 H 2.178531 3.484595 4.033784 3.513684 2.186195 9 H 2.798223 3.249970 2.793185 2.184703 1.115622 10 H 3.497236 3.931720 3.498539 2.184042 1.116326 11 H 3.374847 2.808055 2.165690 1.118269 2.167537 12 C 4.459561 3.891210 2.528687 1.537381 2.536332 13 H 5.077628 4.719334 3.507165 2.201358 2.797972 14 H 5.110371 4.237225 2.777605 2.200221 3.513190 15 H 4.667719 4.204525 2.815165 2.201139 2.812877 16 H 3.580075 2.189999 1.115137 2.194169 3.502992 17 H 3.004908 2.167632 1.114349 2.189590 2.852317 18 H 2.302945 1.092170 2.303379 3.430455 3.951301 19 H 1.114875 2.170154 3.008245 3.511523 2.859312 20 H 1.115441 2.193686 3.582657 3.997859 3.506963 6 7 8 9 10 6 C 0.000000 7 H 1.116275 0.000000 8 H 1.116696 1.794704 0.000000 9 H 2.180496 3.102823 2.519603 0.000000 10 H 2.175319 2.506596 2.493885 1.795128 0.000000 11 H 2.765136 2.550600 3.776550 3.097278 2.513330 12 C 3.908232 4.201494 4.716802 2.792309 2.748516 13 H 4.213710 4.385015 4.883413 3.161805 2.542308 14 H 4.739193 4.904734 5.649653 3.818180 3.775872 15 H 4.254800 4.791842 4.935737 2.606913 3.117563 16 H 3.983274 4.169615 5.053314 3.839534 4.351356 17 H 3.493886 4.145909 4.348063 2.657829 3.849708 18 H 3.421409 3.531706 4.352188 4.341205 4.948678 19 H 2.186097 3.102637 2.483178 2.664752 3.848894 20 H 2.192168 2.473457 2.565422 3.843498 4.344955 11 12 13 14 15 11 H 0.000000 12 C 2.161807 0.000000 13 H 2.510901 1.114337 0.000000 14 H 2.517251 1.114360 1.797022 0.000000 15 H 3.105189 1.114011 1.800143 1.800740 0.000000 16 H 2.473391 2.819629 3.825711 2.608070 3.234190 17 H 3.097964 2.745707 3.790626 3.067022 2.568751 18 H 3.502269 4.737820 5.596231 4.892449 5.105826 19 H 4.124806 4.739940 5.411311 5.455539 4.683413 20 H 4.135291 5.485692 6.061507 6.083673 5.763258 16 17 18 19 20 16 H 0.000000 17 H 1.803307 0.000000 18 H 2.491713 2.921558 0.000000 19 H 4.007832 2.936457 2.923653 0.000000 20 H 4.361986 4.007788 2.497087 1.804335 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.977306 0.081240 0.240255 2 6 0 -1.141413 1.320039 -0.150564 3 6 0 0.375827 1.307412 0.141083 4 6 0 0.993619 -0.015953 -0.339281 5 6 0 0.202903 -1.217563 0.211312 6 6 0 -1.265989 -1.189542 -0.241032 7 1 0 -1.311610 -1.241581 -1.355160 8 1 0 -1.801460 -2.088286 0.149532 9 1 0 0.250029 -1.218885 1.325938 10 1 0 0.674540 -2.167163 -0.137977 11 1 0 0.937728 -0.043286 -1.455818 12 6 0 2.475035 -0.100242 0.063015 13 1 0 2.944210 -1.036125 -0.318750 14 1 0 3.053460 0.757272 -0.351583 15 1 0 2.593630 -0.087775 1.170625 16 1 0 0.863924 2.174254 -0.362779 17 1 0 0.518019 1.424008 1.240156 18 1 0 -1.616405 2.194912 -0.599802 19 1 0 -2.083787 0.067051 1.349943 20 1 0 -2.998333 0.153268 -0.203053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3155402 2.1698539 1.5811435 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 313.8120726761 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.977306 0.081240 0.240255 2 C 2 1.9255 1.100 -1.141413 1.320039 -0.150564 3 C 3 1.9255 1.100 0.375827 1.307412 0.141083 4 C 4 1.9255 1.100 0.993619 -0.015953 -0.339281 5 C 5 1.9255 1.100 0.202903 -1.217563 0.211312 6 C 6 1.9255 1.100 -1.265989 -1.189542 -0.241032 7 H 7 1.4430 1.100 -1.311610 -1.241581 -1.355160 8 H 8 1.4430 1.100 -1.801460 -2.088286 0.149532 9 H 9 1.4430 1.100 0.250029 -1.218885 1.325938 10 H 10 1.4430 1.100 0.674540 -2.167163 -0.137977 11 H 11 1.4430 1.100 0.937728 -0.043286 -1.455818 12 C 12 1.9255 1.100 2.475035 -0.100242 0.063015 13 H 13 1.4430 1.100 2.944210 -1.036125 -0.318750 14 H 14 1.4430 1.100 3.053460 0.757272 -0.351583 15 H 15 1.4430 1.100 2.593630 -0.087775 1.170625 16 H 16 1.4430 1.100 0.863924 2.174254 -0.362779 17 H 17 1.4430 1.100 0.518019 1.424008 1.240156 18 H 18 1.4430 1.100 -1.616405 2.194912 -0.599802 19 H 19 1.4430 1.100 -2.083787 0.067051 1.349943 20 H 20 1.4430 1.100 -2.998333 0.153268 -0.203053 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.62D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1391 164. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1387 286. Error on total polarization charges = 0.01011 SCF Done: E(RB3LYP) = -274.414136592 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.34748 -10.23671 -10.23593 -10.21370 -10.20628 Alpha occ. eigenvalues -- -10.19042 -10.17936 -0.88831 -0.80876 -0.78800 Alpha occ. eigenvalues -- -0.70742 -0.65452 -0.62472 -0.58393 -0.53307 Alpha occ. eigenvalues -- -0.49219 -0.47889 -0.46304 -0.45583 -0.42960 Alpha occ. eigenvalues -- -0.42072 -0.40799 -0.38701 -0.37047 -0.35532 Alpha occ. eigenvalues -- -0.34807 -0.33888 Alpha virt. eigenvalues -- -0.18691 -0.00267 0.01258 0.01537 0.01836 Alpha virt. eigenvalues -- 0.03597 0.04157 0.04656 0.05182 0.05771 Alpha virt. eigenvalues -- 0.06585 0.07577 0.07801 0.08546 0.08645 Alpha virt. eigenvalues -- 0.09239 0.10196 0.11283 0.12398 0.12858 Alpha virt. eigenvalues -- 0.13017 0.13843 0.14105 0.14823 0.14993 Alpha virt. eigenvalues -- 0.15293 0.16679 0.17083 0.17395 0.17545 Alpha virt. eigenvalues -- 0.18402 0.19185 0.19645 0.19908 0.21108 Alpha virt. eigenvalues -- 0.21703 0.22501 0.23775 0.23982 0.24646 Alpha virt. eigenvalues -- 0.24954 0.25303 0.26313 0.26636 0.28015 Alpha virt. eigenvalues -- 0.29021 0.29843 0.32058 0.35546 0.37385 Alpha virt. eigenvalues -- 0.38492 0.40184 0.40751 0.42599 0.44533 Alpha virt. eigenvalues -- 0.45874 0.47215 0.48904 0.48956 0.49337 Alpha virt. eigenvalues -- 0.50839 0.51486 0.52633 0.53714 0.54358 Alpha virt. eigenvalues -- 0.55514 0.56233 0.57325 0.59165 0.60125 Alpha virt. eigenvalues -- 0.61803 0.61807 0.62330 0.63490 0.64546 Alpha virt. eigenvalues -- 0.65666 0.66552 0.66798 0.69403 0.69683 Alpha virt. eigenvalues -- 0.71299 0.71960 0.72695 0.73284 0.77057 Alpha virt. eigenvalues -- 0.78233 0.79915 0.82631 0.83475 0.86082 Alpha virt. eigenvalues -- 0.87412 0.88508 0.90748 0.93040 0.93954 Alpha virt. eigenvalues -- 0.97834 0.99555 1.01533 1.03726 1.05039 Alpha virt. eigenvalues -- 1.09939 1.12574 1.14446 1.15242 1.18572 Alpha virt. eigenvalues -- 1.21211 1.22489 1.23078 1.24475 1.25517 Alpha virt. eigenvalues -- 1.26309 1.27082 1.28941 1.30060 1.30865 Alpha virt. eigenvalues -- 1.32890 1.35249 1.36145 1.37783 1.38642 Alpha virt. eigenvalues -- 1.40385 1.41791 1.46786 1.48083 1.52154 Alpha virt. eigenvalues -- 1.54261 1.66706 1.70212 1.71671 1.73928 Alpha virt. eigenvalues -- 1.76375 1.79571 1.81363 1.84113 1.88692 Alpha virt. eigenvalues -- 1.92368 1.92860 1.96131 1.98435 2.01607 Alpha virt. eigenvalues -- 2.05274 2.09874 2.12732 2.15430 2.17150 Alpha virt. eigenvalues -- 2.19430 2.20418 2.21331 2.23763 2.25137 Alpha virt. eigenvalues -- 2.26349 2.27963 2.30277 2.30950 2.32280 Alpha virt. eigenvalues -- 2.34947 2.36091 2.38275 2.41259 2.44108 Alpha virt. eigenvalues -- 2.45403 2.48935 2.53658 2.55745 2.64621 Alpha virt. eigenvalues -- 2.67170 2.68230 2.70226 2.71879 2.73770 Alpha virt. eigenvalues -- 2.75633 2.78061 2.79351 2.80780 2.81543 Alpha virt. eigenvalues -- 2.84485 2.86397 2.87456 2.91686 2.93298 Alpha virt. eigenvalues -- 2.98314 3.09072 3.12856 3.20904 3.23535 Alpha virt. eigenvalues -- 3.24954 3.27215 3.28153 3.30446 3.31997 Alpha virt. eigenvalues -- 3.34677 3.38824 3.39310 3.42370 3.43078 Alpha virt. eigenvalues -- 3.45319 3.48886 3.49106 3.50516 3.51717 Alpha virt. eigenvalues -- 3.53257 3.53828 3.54919 3.56381 3.59021 Alpha virt. eigenvalues -- 3.60909 3.62011 3.64655 3.66615 3.67944 Alpha virt. eigenvalues -- 3.68245 3.70722 3.73739 3.76045 3.76857 Alpha virt. eigenvalues -- 3.82217 3.85524 3.92788 3.98120 4.05780 Alpha virt. eigenvalues -- 4.12995 4.13913 4.16626 4.19190 4.21070 Alpha virt. eigenvalues -- 4.21947 4.25629 4.30161 4.34308 4.42005 Alpha virt. eigenvalues -- 4.42561 4.49593 4.51416 23.64728 23.78809 Alpha virt. eigenvalues -- 23.86868 23.89253 23.92667 23.94793 24.03340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.336165 0.192231 -0.096860 0.074286 -0.004072 0.014518 2 C 0.192231 5.097095 0.015077 0.076750 0.143768 0.001359 3 C -0.096860 0.015077 5.719601 -0.014165 -0.205389 0.185516 4 C 0.074286 0.076750 -0.014165 5.104891 0.139523 -0.018738 5 C -0.004072 0.143768 -0.205389 0.139523 5.502992 0.000493 6 C 0.014518 0.001359 0.185516 -0.018738 0.000493 5.476633 7 H -0.033890 -0.022470 0.005482 -0.002489 -0.059675 0.458587 8 H -0.041474 0.008605 -0.000368 0.002462 -0.043446 0.435609 9 H 0.004203 0.000632 -0.022535 -0.039483 0.474810 -0.069319 10 H 0.006172 0.001370 0.013773 -0.038295 0.397285 -0.007613 11 H 0.017735 -0.031299 -0.048064 0.471458 -0.050854 -0.033628 12 C 0.013845 -0.069585 -0.017493 0.110143 -0.061102 -0.061586 13 H 0.000133 -0.003109 0.029878 -0.049366 -0.021726 0.001507 14 H -0.000652 0.005959 -0.024726 -0.039879 0.033410 -0.000412 15 H 0.000283 -0.003863 -0.026167 0.010756 -0.033329 -0.006073 16 H 0.000649 -0.020838 0.419756 -0.042713 0.012771 -0.002851 17 H -0.009368 -0.058760 0.459624 -0.026057 -0.026881 0.011515 18 H -0.016556 0.379200 -0.017115 -0.004504 0.003759 -0.002612 19 H 0.462058 -0.053602 -0.014336 0.012828 -0.016022 -0.042760 20 H 0.420179 -0.030942 0.002658 -0.003233 0.013420 -0.043815 7 8 9 10 11 12 1 C -0.033890 -0.041474 0.004203 0.006172 0.017735 0.013845 2 C -0.022470 0.008605 0.000632 0.001370 -0.031299 -0.069585 3 C 0.005482 -0.000368 -0.022535 0.013773 -0.048064 -0.017493 4 C -0.002489 0.002462 -0.039483 -0.038295 0.471458 0.110143 5 C -0.059675 -0.043446 0.474810 0.397285 -0.050854 -0.061102 6 C 0.458587 0.435609 -0.069319 -0.007613 -0.033628 -0.061586 7 H 0.526973 -0.030788 0.005502 -0.005395 0.000718 0.001924 8 H -0.030788 0.537153 -0.004491 -0.004544 0.000039 -0.001420 9 H 0.005502 -0.004491 0.536534 -0.032760 0.005774 -0.000020 10 H -0.005395 -0.004544 -0.032760 0.551576 -0.005824 -0.016112 11 H 0.000718 0.000039 0.005774 -0.005824 0.560042 -0.002637 12 C 0.001924 -0.001420 -0.000020 -0.016112 -0.002637 5.481790 13 H 0.000047 -0.000012 -0.000020 0.003761 -0.005962 0.413846 14 H -0.000019 0.000012 -0.000371 -0.000049 -0.006572 0.394883 15 H 0.000003 0.000026 0.003150 -0.000213 0.006183 0.428392 16 H -0.000009 0.000080 -0.000010 -0.000268 -0.006368 -0.008443 17 H -0.000257 -0.000063 0.001035 0.000182 0.004988 -0.002983 18 H 0.000038 -0.000175 -0.000159 0.000068 -0.000006 0.000820 19 H 0.004645 -0.007562 0.000390 0.000240 -0.000309 0.001084 20 H -0.005403 -0.002489 0.000015 -0.000276 -0.000023 -0.000033 13 14 15 16 17 18 1 C 0.000133 -0.000652 0.000283 0.000649 -0.009368 -0.016556 2 C -0.003109 0.005959 -0.003863 -0.020838 -0.058760 0.379200 3 C 0.029878 -0.024726 -0.026167 0.419756 0.459624 -0.017115 4 C -0.049366 -0.039879 0.010756 -0.042713 -0.026057 -0.004504 5 C -0.021726 0.033410 -0.033329 0.012771 -0.026881 0.003759 6 C 0.001507 -0.000412 -0.006073 -0.002851 0.011515 -0.002612 7 H 0.000047 -0.000019 0.000003 -0.000009 -0.000257 0.000038 8 H -0.000012 0.000012 0.000026 0.000080 -0.000063 -0.000175 9 H -0.000020 -0.000371 0.003150 -0.000010 0.001035 -0.000159 10 H 0.003761 -0.000049 -0.000213 -0.000268 0.000182 0.000068 11 H -0.005962 -0.006572 0.006183 -0.006368 0.004988 -0.000006 12 C 0.413846 0.394883 0.428392 -0.008443 -0.002983 0.000820 13 H 0.537894 -0.022362 -0.029692 -0.000213 -0.000076 0.000010 14 H -0.022362 0.545889 -0.029932 0.004097 -0.000563 -0.000004 15 H -0.029692 -0.029932 0.529372 -0.000459 0.003326 -0.000004 16 H -0.000213 0.004097 -0.000459 0.502987 -0.027544 -0.005223 17 H -0.000076 -0.000563 0.003326 -0.027544 0.449555 0.002550 18 H 0.000010 -0.000004 -0.000004 -0.005223 0.002550 0.444868 19 H 0.000010 -0.000000 -0.000022 0.000003 -0.002166 0.002600 20 H -0.000001 -0.000002 -0.000000 -0.000086 0.000026 -0.005381 19 20 1 C 0.462058 0.420179 2 C -0.053602 -0.030942 3 C -0.014336 0.002658 4 C 0.012828 -0.003233 5 C -0.016022 0.013420 6 C -0.042760 -0.043815 7 H 0.004645 -0.005403 8 H -0.007562 -0.002489 9 H 0.000390 0.000015 10 H 0.000240 -0.000276 11 H -0.000309 -0.000023 12 C 0.001084 -0.000033 13 H 0.000010 -0.000001 14 H -0.000000 -0.000002 15 H -0.000022 -0.000000 16 H 0.000003 -0.000086 17 H -0.002166 0.000026 18 H 0.002600 -0.005381 19 H 0.455930 -0.025979 20 H -0.025979 0.504886 Mulliken charges: 1 1 C -0.339584 2 C 0.372422 3 C -0.364145 4 C 0.275823 5 C -0.199734 6 C -0.296331 7 H 0.156477 8 H 0.152846 9 H 0.137122 10 H 0.136923 11 H 0.124606 12 C -0.605315 13 H 0.145453 14 H 0.141294 15 H 0.148265 16 H 0.174682 17 H 0.221916 18 H 0.217829 19 H 0.222972 20 H 0.176479 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059867 2 C 0.590251 3 C 0.032453 4 C 0.400429 5 C 0.074311 6 C 0.012993 12 C -0.170303 Electronic spatial extent (au): = 825.8691 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8385 Y= 3.5960 Z= 0.0105 Tot= 5.2598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9155 YY= -33.1243 ZZ= -39.8873 XY= -3.1103 XZ= -0.1967 YZ= -0.6142 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0602 YY= 1.8515 ZZ= -4.9116 XY= -3.1103 XZ= -0.1967 YZ= -0.6142 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.0048 YYY= 14.9802 ZZZ= 2.5144 XYY= -9.1955 XXY= 6.5566 XXZ= -0.4766 XZZ= -3.9127 YZZ= 3.0652 YYZ= -3.2824 XYZ= 2.6810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -630.2089 YYYY= -296.0023 ZZZZ= -92.5308 XXXY= -10.5458 XXXZ= -3.7113 YYYX= -14.7865 YYYZ= -7.0652 ZZZX= -0.9386 ZZZY= 1.6110 XXYY= -147.3219 XXZZ= -123.0793 YYZZ= -69.6665 XXYZ= -4.5810 YYXZ= 1.2880 ZZXY= -0.8152 N-N= 3.138120726761D+02 E-N=-1.251407572244D+03 KE= 2.724177843529D+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 -0.027040215 0.004202058 0.034267904 2 6 0.044994082 -0.017201112 -0.026860917 3 6 -0.046686755 0.003277989 0.005420100 4 6 0.014718370 0.017456819 -0.011971023 5 6 0.004300949 0.000492818 -0.006493048 6 6 0.015438198 0.015680910 -0.011389449 7 1 0.003916568 -0.013539999 -0.003628522 8 1 -0.004751819 -0.000654381 0.015412689 9 1 -0.003550815 0.011411306 0.002768477 10 1 -0.008662811 -0.009624495 0.006248550 11 1 0.004453380 -0.013297313 -0.002262830 12 6 0.008342831 -0.001333721 0.009764803 13 1 -0.010212659 -0.009213564 0.003950752 14 1 0.001006822 -0.001840249 -0.012932709 15 1 -0.006095854 0.010764004 0.002031843 16 1 0.000390898 -0.006217784 -0.014574356 17 1 -0.005917181 0.006689669 -0.003257801 18 1 0.002804825 0.002855903 -0.001615194 19 1 -0.000574420 0.006886131 0.007721807 20 1 0.013125605 -0.006794988 0.007398922 ------------------------------------------------------------------- Cartesian Forces: Max 0.046686755 RMS 0.013538093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045116041 RMS 0.007869358 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00271 0.00463 0.00511 0.00658 Eigenvalues --- 0.02148 0.02470 0.03710 0.04053 0.04318 Eigenvalues --- 0.04619 0.04795 0.04950 0.05411 0.05435 Eigenvalues --- 0.05488 0.05854 0.06018 0.07218 0.08097 Eigenvalues --- 0.08123 0.08695 0.08826 0.08936 0.09607 Eigenvalues --- 0.12172 0.14231 0.15935 0.16000 0.16000 Eigenvalues --- 0.16000 0.16012 0.17454 0.20948 0.26892 Eigenvalues --- 0.27141 0.27599 0.28303 0.28478 0.28752 Eigenvalues --- 0.28930 0.31740 0.31901 0.31939 0.31945 Eigenvalues --- 0.32012 0.32031 0.32062 0.32089 0.32143 Eigenvalues --- 0.32144 0.32145 0.32179 0.34563 RFO step: Lambda=-2.53078035D-02 EMin= 2.30555704D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04395047 RMS(Int)= 0.00125792 Iteration 2 RMS(Cart)= 0.00143679 RMS(Int)= 0.00029834 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00029833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91905 -0.04512 0.00000 -0.15030 -0.15020 2.76885 R2 2.89843 0.00912 0.00000 0.02794 0.02794 2.92638 R3 2.10681 -0.00883 0.00000 -0.02551 -0.02551 2.08130 R4 2.10788 -0.01585 0.00000 -0.04586 -0.04586 2.06202 R5 2.91976 -0.04476 0.00000 -0.14902 -0.14890 2.77086 R6 2.06390 -0.00330 0.00000 -0.00890 -0.00890 2.05500 R7 2.90533 0.01007 0.00000 0.03335 0.03335 2.93869 R8 2.10730 -0.01533 0.00000 -0.04430 -0.04430 2.06300 R9 2.10581 -0.00816 0.00000 -0.02355 -0.02355 2.08227 R10 2.91058 -0.00731 0.00000 -0.02075 -0.02085 2.88973 R11 2.11322 -0.01415 0.00000 -0.04128 -0.04128 2.07195 R12 2.90523 -0.00510 0.00000 -0.01630 -0.01630 2.88893 R13 2.90492 -0.00756 0.00000 -0.02148 -0.02159 2.88333 R14 2.10822 -0.01220 0.00000 -0.03533 -0.03533 2.07289 R15 2.10955 -0.01435 0.00000 -0.04162 -0.04162 2.06793 R16 2.10945 -0.01446 0.00000 -0.04195 -0.04195 2.06750 R17 2.11025 -0.01567 0.00000 -0.04552 -0.04552 2.06473 R18 2.10579 -0.01413 0.00000 -0.04074 -0.04074 2.06505 R19 2.10583 -0.01309 0.00000 -0.03776 -0.03776 2.06807 R20 2.10518 -0.01252 0.00000 -0.03606 -0.03606 2.06912 A1 1.91145 0.00398 0.00000 0.02259 0.02165 1.93310 A2 1.88991 -0.00505 0.00000 -0.05299 -0.05276 1.83715 A3 1.92090 -0.00230 0.00000 -0.00420 -0.00545 1.91545 A4 1.92419 -0.00079 0.00000 -0.00973 -0.00951 1.91468 A5 1.93190 0.00343 0.00000 0.04121 0.04101 1.97290 A6 1.88491 0.00045 0.00000 0.00057 0.00011 1.88503 A7 2.06813 0.01044 0.00000 0.04278 0.04281 2.11094 A8 2.10730 -0.00514 0.00000 -0.02055 -0.02108 2.08622 A9 2.10745 -0.00525 0.00000 -0.02110 -0.02163 2.08582 A10 1.92054 0.00489 0.00000 0.03123 0.03046 1.95099 A11 1.91577 -0.00249 0.00000 -0.00399 -0.00538 1.91039 A12 1.88664 -0.00445 0.00000 -0.04821 -0.04787 1.83877 A13 1.93055 0.00280 0.00000 0.03378 0.03359 1.96415 A14 1.92511 -0.00174 0.00000 -0.01615 -0.01582 1.90929 A15 1.88437 0.00072 0.00000 0.00076 0.00054 1.88491 A16 1.93215 -0.00463 0.00000 -0.01069 -0.01103 1.92112 A17 1.88906 0.00045 0.00000 -0.01144 -0.01147 1.87759 A18 1.93118 -0.00046 0.00000 -0.01091 -0.01055 1.92063 A19 1.88830 0.00021 0.00000 0.00077 0.00076 1.88907 A20 1.93732 0.00539 0.00000 0.02941 0.02932 1.96664 A21 1.88398 -0.00098 0.00000 0.00242 0.00208 1.88606 A22 1.95104 -0.00690 0.00000 -0.01629 -0.01615 1.93489 A23 1.91389 0.00123 0.00000 -0.00354 -0.00378 1.91011 A24 1.91228 0.00212 0.00000 0.00479 0.00497 1.91726 A25 1.91175 0.00155 0.00000 0.00282 0.00257 1.91432 A26 1.90408 0.00352 0.00000 0.01422 0.01427 1.91835 A27 1.86895 -0.00126 0.00000 -0.00125 -0.00126 1.86769 A28 1.94542 -0.00375 0.00000 -0.00115 -0.00158 1.94384 A29 1.91013 -0.00008 0.00000 -0.01040 -0.01044 1.89968 A30 1.91207 -0.00080 0.00000 -0.01834 -0.01805 1.89402 A31 1.90911 0.00201 0.00000 0.00944 0.00970 1.91882 A32 1.91836 0.00342 0.00000 0.02129 0.02122 1.93958 A33 1.86707 -0.00067 0.00000 -0.00090 -0.00131 1.86576 A34 1.94132 -0.00329 0.00000 -0.01883 -0.01885 1.92247 A35 1.93973 0.00142 0.00000 0.00872 0.00874 1.94847 A36 1.94136 -0.00069 0.00000 -0.00367 -0.00371 1.93765 A37 1.87578 0.00096 0.00000 0.00503 0.00507 1.88085 A38 1.88095 0.00177 0.00000 0.00763 0.00755 1.88850 A39 1.88183 -0.00002 0.00000 0.00196 0.00196 1.88379 D1 -0.82458 0.00329 0.00000 0.04984 0.04990 -0.77467 D2 2.34354 0.00145 0.00000 0.00163 0.00147 2.34500 D3 1.27423 0.00163 0.00000 0.01938 0.01929 1.29353 D4 -1.84084 -0.00021 0.00000 -0.02883 -0.02914 -1.86998 D5 -2.95219 -0.00209 0.00000 -0.01345 -0.01292 -2.96511 D6 0.21593 -0.00393 0.00000 -0.06166 -0.06136 0.15457 D7 0.89268 -0.00244 0.00000 -0.03473 -0.03471 0.85798 D8 -1.22144 -0.00247 0.00000 -0.03884 -0.03885 -1.26029 D9 3.01977 -0.00115 0.00000 -0.02116 -0.02134 2.99843 D10 -1.18508 0.00178 0.00000 0.02232 0.02252 -1.16256 D11 2.98398 0.00175 0.00000 0.01821 0.01837 3.00236 D12 0.94201 0.00307 0.00000 0.03589 0.03588 0.97790 D13 3.01369 -0.00046 0.00000 0.00163 0.00206 3.01574 D14 0.89956 -0.00049 0.00000 -0.00249 -0.00209 0.89747 D15 -1.14241 0.00083 0.00000 0.01520 0.01542 -1.12699 D16 0.82989 -0.00341 0.00000 -0.04757 -0.04792 0.78198 D17 2.95842 0.00165 0.00000 0.01231 0.01179 2.97021 D18 -1.27343 -0.00144 0.00000 -0.01674 -0.01669 -1.29013 D19 -2.33822 -0.00156 0.00000 0.00065 0.00051 -2.33771 D20 -0.20970 0.00350 0.00000 0.06053 0.06022 -0.14947 D21 1.84164 0.00041 0.00000 0.03148 0.03174 1.87338 D22 -0.89248 0.00339 0.00000 0.03773 0.03775 -0.85473 D23 1.17432 0.00124 0.00000 0.02553 0.02564 1.19996 D24 -3.04786 0.00006 0.00000 0.01529 0.01546 -3.03240 D25 -3.01221 0.00142 0.00000 -0.00022 -0.00075 -3.01295 D26 -0.94540 -0.00073 0.00000 -0.01242 -0.01286 -0.95826 D27 1.11560 -0.00191 0.00000 -0.02266 -0.02304 1.09256 D28 1.18749 -0.00014 0.00000 -0.01232 -0.01250 1.17499 D29 -3.02889 -0.00229 0.00000 -0.02453 -0.02461 -3.05350 D30 -0.96788 -0.00347 0.00000 -0.03476 -0.03479 -1.00268 D31 1.04102 -0.00270 0.00000 -0.03238 -0.03259 1.00843 D32 -1.08269 -0.00092 0.00000 -0.02265 -0.02272 -1.10541 D33 -3.12924 -0.00134 0.00000 -0.02187 -0.02188 3.13206 D34 -1.02624 -0.00070 0.00000 -0.01276 -0.01290 -1.03914 D35 3.13323 0.00109 0.00000 -0.00303 -0.00302 3.13021 D36 1.08668 0.00066 0.00000 -0.00225 -0.00219 1.08449 D37 -3.09033 -0.00276 0.00000 -0.03322 -0.03343 -3.12376 D38 1.06915 -0.00098 0.00000 -0.02349 -0.02356 1.04559 D39 -0.97741 -0.00141 0.00000 -0.02271 -0.02272 -1.00013 D40 -3.09860 -0.00077 0.00000 0.00726 0.00713 -3.09147 D41 -1.00931 -0.00080 0.00000 0.00689 0.00672 -1.00260 D42 1.08766 -0.00033 0.00000 0.01277 0.01259 1.10025 D43 1.03219 0.00169 0.00000 0.00799 0.00826 1.04045 D44 3.12148 0.00166 0.00000 0.00762 0.00784 3.12932 D45 -1.06473 0.00213 0.00000 0.01350 0.01372 -1.05102 D46 -1.03450 -0.00108 0.00000 -0.01136 -0.01140 -1.04591 D47 1.05479 -0.00111 0.00000 -0.01174 -0.01182 1.04296 D48 -3.13143 -0.00064 0.00000 -0.00585 -0.00595 -3.13738 D49 -1.04741 0.00164 0.00000 0.02550 0.02583 -1.02158 D50 1.06731 0.00045 0.00000 0.01805 0.01820 1.08551 D51 3.11233 0.00281 0.00000 0.03489 0.03523 -3.13562 D52 1.07754 -0.00032 0.00000 0.01214 0.01224 1.08977 D53 -3.09093 -0.00151 0.00000 0.00469 0.00460 -3.08633 D54 -1.04591 0.00085 0.00000 0.02153 0.02164 -1.02427 D55 3.11810 0.00106 0.00000 0.02040 0.02051 3.13862 D56 -1.05036 -0.00012 0.00000 0.01295 0.01288 -1.03748 D57 0.99466 0.00224 0.00000 0.02979 0.02992 1.02457 Item Value Threshold Converged? Maximum Force 0.045116 0.000450 NO RMS Force 0.007869 0.000300 NO Maximum Displacement 0.189397 0.001800 NO RMS Displacement 0.044608 0.001200 NO Predicted change in Energy=-1.415381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012814 0.012844 0.055094 2 6 0 0.054078 -0.011325 1.519526 3 6 0 1.331580 0.020710 2.238500 4 6 0 2.300492 1.083262 1.646484 5 6 0 2.378285 0.933607 0.126635 6 6 0 0.995821 1.070605 -0.504294 7 1 0 0.592259 2.067968 -0.305789 8 1 0 1.045487 0.958360 -1.589988 9 1 0 2.802568 -0.046797 -0.122453 10 1 0 3.053315 1.689038 -0.287075 11 1 0 1.885509 2.072511 1.873038 12 6 0 3.668816 0.977644 2.320008 13 1 0 4.335674 1.756356 1.941760 14 1 0 3.594988 1.099357 3.405087 15 1 0 4.130736 0.005174 2.120496 16 1 0 1.145715 0.171279 3.303664 17 1 0 1.765497 -0.983605 2.107254 18 1 0 -0.876552 -0.032902 2.081693 19 1 0 0.330866 -0.993266 -0.260526 20 1 0 -1.013893 0.163341 -0.282367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465213 0.000000 3 C 2.550778 1.466275 0.000000 4 C 2.985262 2.502122 1.555085 0.000000 5 C 2.539366 2.869666 2.527636 1.529179 0.000000 6 C 1.548572 2.480584 2.955999 2.515586 1.525794 7 H 2.165532 2.818665 3.348323 2.774720 2.159550 8 H 2.160256 3.404740 3.952007 3.473527 2.173422 9 H 2.796034 3.201804 2.782528 2.158298 1.096929 10 H 3.488747 3.892360 3.482272 2.161563 1.094302 11 H 3.324776 2.796692 2.156452 1.096426 2.142394 12 C 4.407610 3.832122 2.526863 1.528758 2.545249 13 H 5.028565 4.651349 3.482112 2.163842 2.793379 14 H 5.023438 4.162571 2.765396 2.183727 3.500869 15 H 4.606868 4.120750 2.801686 2.176409 2.812215 16 H 3.444093 2.099563 1.091692 2.216183 3.491974 17 H 2.876834 2.054193 1.101889 2.184140 2.823838 18 H 2.213633 1.087460 2.214342 3.395414 3.917953 19 H 1.101376 2.051683 2.876579 3.439198 2.838073 20 H 1.091172 2.101877 3.446209 3.943586 3.502494 6 7 8 9 10 6 C 0.000000 7 H 1.094075 0.000000 8 H 1.092611 1.756649 0.000000 9 H 2.158408 3.064524 2.500267 0.000000 10 H 2.159381 2.490127 2.502569 1.761561 0.000000 11 H 2.728932 2.533733 3.733567 3.051958 2.485339 12 C 3.889759 4.189131 4.708534 2.786661 2.771606 13 H 4.196195 4.377412 4.892380 3.140502 2.572291 14 H 4.694652 4.870851 5.609867 3.792774 3.777988 15 H 4.225206 4.760546 4.918844 2.607212 3.129318 16 H 3.915584 4.114839 4.957557 3.811954 4.340039 17 H 3.410625 4.063418 4.237834 2.631486 3.812388 18 H 3.377992 3.503018 4.261229 4.288867 4.901020 19 H 2.182005 3.072707 2.467183 2.650316 3.821935 20 H 2.216152 2.491562 2.565730 3.825586 4.343956 11 12 13 14 15 11 H 0.000000 12 C 2.139790 0.000000 13 H 2.471434 1.092779 0.000000 14 H 2.493295 1.094377 1.766803 0.000000 15 H 3.062052 1.094930 1.772170 1.770434 0.000000 16 H 2.491720 2.825569 3.813541 2.621173 3.215249 17 H 3.067426 2.741237 3.760397 3.061068 2.563633 18 H 3.479265 4.662442 5.512561 4.798755 5.007584 19 H 4.045738 4.656774 5.333758 5.335755 4.594036 20 H 4.086225 5.418783 6.008520 5.976222 5.680315 16 17 18 19 20 16 H 0.000000 17 H 1.774622 0.000000 18 H 2.371597 2.808009 0.000000 19 H 3.837134 2.768509 2.804665 0.000000 20 H 4.186119 3.840675 2.376164 1.773864 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939984 0.103697 0.218833 2 6 0 -1.130164 1.274920 -0.126529 3 6 0 0.316334 1.288735 0.113085 4 6 0 0.989060 -0.038052 -0.340088 5 6 0 0.217977 -1.234802 0.218132 6 6 0 -1.239045 -1.200962 -0.233519 7 1 0 -1.293396 -1.271525 -1.323963 8 1 0 -1.795687 -2.051133 0.167925 9 1 0 0.265514 -1.220812 1.313941 10 1 0 0.688636 -2.166327 -0.110862 11 1 0 0.938770 -0.077797 -1.434639 12 6 0 2.462535 -0.044216 0.067265 13 1 0 2.949376 -0.953104 -0.294775 14 1 0 3.000491 0.812059 -0.351132 15 1 0 2.569030 -0.009792 1.156460 16 1 0 0.755935 2.165684 -0.365978 17 1 0 0.430430 1.403160 1.203062 18 1 0 -1.605301 2.138592 -0.585753 19 1 0 -2.020347 0.120459 1.317145 20 1 0 -2.943729 0.214614 -0.194507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4040217 2.2290391 1.6172297 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0498846000 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.939984 0.103697 0.218833 2 C 2 1.9255 1.100 -1.130164 1.274920 -0.126529 3 C 3 1.9255 1.100 0.316334 1.288735 0.113085 4 C 4 1.9255 1.100 0.989060 -0.038052 -0.340088 5 C 5 1.9255 1.100 0.217977 -1.234802 0.218132 6 C 6 1.9255 1.100 -1.239045 -1.200962 -0.233519 7 H 7 1.4430 1.100 -1.293396 -1.271525 -1.323963 8 H 8 1.4430 1.100 -1.795687 -2.051133 0.167925 9 H 9 1.4430 1.100 0.265514 -1.220812 1.313941 10 H 10 1.4430 1.100 0.688636 -2.166327 -0.110862 11 H 11 1.4430 1.100 0.938770 -0.077797 -1.434639 12 C 12 1.9255 1.100 2.462535 -0.044216 0.067265 13 H 13 1.4430 1.100 2.949376 -0.953104 -0.294775 14 H 14 1.4430 1.100 3.000491 0.812059 -0.351132 15 H 15 1.4430 1.100 2.569030 -0.009792 1.156460 16 H 16 1.4430 1.100 0.755935 2.165684 -0.365978 17 H 17 1.4430 1.100 0.430430 1.403160 1.203062 18 H 18 1.4430 1.100 -1.605301 2.138592 -0.585753 19 H 19 1.4430 1.100 -2.020347 0.120459 1.317145 20 H 20 1.4430 1.100 -2.943729 0.214614 -0.194507 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.51D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 0.004277 0.000252 -0.005677 Ang= 0.82 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5762988. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1375. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1377 266. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1375. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1384 227. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.429838458 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0053 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 -0.013112268 0.005380012 0.015524327 2 6 0.015285865 -0.003519058 -0.008372958 3 6 -0.022632424 0.004556527 0.004096472 4 6 0.011139710 0.004258799 -0.003955950 5 6 -0.002466309 -0.002656336 0.000112599 6 6 0.008140537 0.003503860 -0.006453726 7 1 -0.000852632 -0.001861542 -0.000226393 8 1 -0.001540310 -0.001340012 0.001641939 9 1 0.000722620 0.001656820 -0.000384355 10 1 -0.001443438 0.000165116 0.001130580 11 1 -0.000701907 -0.002198212 0.000666434 12 6 0.000605257 -0.001678155 0.002586999 13 1 -0.000901840 -0.000261206 -0.000006949 14 1 -0.000305722 -0.000134910 -0.001492630 15 1 -0.000503745 0.001020401 -0.000028492 16 1 0.003031333 -0.002073293 -0.000656360 17 1 0.001914020 -0.000843313 -0.001266130 18 1 -0.000309489 -0.000711768 0.000273641 19 1 0.001893220 -0.001285118 -0.001052322 20 1 0.002037522 -0.001978614 -0.002136726 ------------------------------------------------------------------- Cartesian Forces: Max 0.022632424 RMS 0.005286220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009477614 RMS 0.001771594 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.57D-02 DEPred=-1.42D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0258D+00 Trust test= 1.11D+00 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00271 0.00444 0.00508 0.00619 Eigenvalues --- 0.02097 0.02412 0.03635 0.03849 0.04110 Eigenvalues --- 0.04473 0.04816 0.04977 0.05401 0.05503 Eigenvalues --- 0.05541 0.05801 0.06020 0.07214 0.07978 Eigenvalues --- 0.08034 0.08879 0.09152 0.09475 0.09817 Eigenvalues --- 0.12203 0.14334 0.15962 0.15993 0.16000 Eigenvalues --- 0.16014 0.16124 0.17518 0.21012 0.23922 Eigenvalues --- 0.27097 0.27586 0.28090 0.28355 0.28749 Eigenvalues --- 0.29128 0.31721 0.31858 0.31921 0.31942 Eigenvalues --- 0.31990 0.32020 0.32052 0.32114 0.32125 Eigenvalues --- 0.32144 0.32173 0.33659 0.34651 RFO step: Lambda=-2.56303760D-03 EMin= 2.34072288D-03 Quartic linear search produced a step of 0.20203. Iteration 1 RMS(Cart)= 0.03160674 RMS(Int)= 0.00158737 Iteration 2 RMS(Cart)= 0.00140477 RMS(Int)= 0.00052060 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00052059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76885 -0.00849 -0.03034 -0.01739 -0.04727 2.72158 R2 2.92638 0.00447 0.00565 0.01416 0.01979 2.94617 R3 2.08130 0.00202 -0.00515 0.01098 0.00583 2.08713 R4 2.06202 -0.00153 -0.00927 0.00057 -0.00870 2.05332 R5 2.77086 -0.00948 -0.03008 -0.02173 -0.05136 2.71950 R6 2.05500 0.00042 -0.00180 0.00264 0.00084 2.05585 R7 2.93869 0.00570 0.00674 0.01927 0.02603 2.96472 R8 2.06300 -0.00144 -0.00895 0.00067 -0.00828 2.05472 R9 2.08227 0.00168 -0.00476 0.00944 0.00468 2.08695 R10 2.88973 0.00042 -0.00421 0.00718 0.00252 2.89225 R11 2.07195 -0.00158 -0.00834 -0.00029 -0.00863 2.06331 R12 2.88893 -0.00045 -0.00329 0.00044 -0.00285 2.88608 R13 2.88333 -0.00025 -0.00436 0.00445 -0.00033 2.88301 R14 2.07289 -0.00112 -0.00714 0.00065 -0.00648 2.06641 R15 2.06793 -0.00120 -0.00841 0.00119 -0.00722 2.06071 R16 2.06750 -0.00142 -0.00848 0.00044 -0.00804 2.05947 R17 2.06473 -0.00157 -0.00920 0.00035 -0.00884 2.05589 R18 2.06505 -0.00073 -0.00823 0.00285 -0.00538 2.05967 R19 2.06807 -0.00148 -0.00763 -0.00035 -0.00798 2.06009 R20 2.06912 -0.00111 -0.00728 0.00080 -0.00648 2.06263 A1 1.93310 0.00082 0.00437 0.00988 0.01398 1.94708 A2 1.83715 -0.00067 -0.01066 -0.00380 -0.01428 1.82287 A3 1.91545 0.00188 -0.00110 0.03856 0.03621 1.95166 A4 1.91468 -0.00203 -0.00192 -0.03647 -0.03851 1.87617 A5 1.97290 0.00004 0.00828 0.00332 0.01040 1.98331 A6 1.88503 -0.00013 0.00002 -0.01299 -0.01288 1.87215 A7 2.11094 0.00403 0.00865 0.01843 0.02612 2.13705 A8 2.08622 -0.00193 -0.00426 -0.00733 -0.01472 2.07150 A9 2.08582 -0.00210 -0.00437 -0.00849 -0.01599 2.06984 A10 1.95099 0.00086 0.00615 0.00954 0.01543 1.96642 A11 1.91039 0.00191 -0.00109 0.04051 0.03806 1.94845 A12 1.83877 -0.00045 -0.00967 -0.00472 -0.01423 1.82454 A13 1.96415 0.00008 0.00679 0.00513 0.01056 1.97470 A14 1.90929 -0.00239 -0.00320 -0.03934 -0.04264 1.86665 A15 1.88491 -0.00011 0.00011 -0.01314 -0.01291 1.87200 A16 1.92112 -0.00172 -0.00223 -0.00078 -0.00328 1.91783 A17 1.87759 -0.00062 -0.00232 -0.01986 -0.02217 1.85542 A18 1.92063 0.00021 -0.00213 -0.00231 -0.00419 1.91645 A19 1.88907 0.00031 0.00015 0.00686 0.00699 1.89605 A20 1.96664 0.00185 0.00592 0.00908 0.01487 1.98151 A21 1.88606 -0.00010 0.00042 0.00588 0.00596 1.89202 A22 1.93489 0.00002 -0.00326 0.02043 0.01693 1.95182 A23 1.91011 0.00005 -0.00076 0.00395 0.00294 1.91304 A24 1.91726 -0.00020 0.00101 -0.01291 -0.01163 1.90563 A25 1.91432 0.00007 0.00052 0.00367 0.00401 1.91833 A26 1.91835 0.00008 0.00288 -0.01209 -0.00900 1.90935 A27 1.86769 -0.00002 -0.00025 -0.00389 -0.00417 1.86352 A28 1.94384 -0.00146 -0.00032 0.00072 0.00005 1.94389 A29 1.89968 -0.00087 -0.00211 -0.01613 -0.01829 1.88139 A30 1.89402 -0.00036 -0.00365 -0.00881 -0.01219 1.88183 A31 1.91882 0.00111 0.00196 0.00851 0.01072 1.92954 A32 1.93958 0.00159 0.00429 0.00965 0.01379 1.95337 A33 1.86576 -0.00002 -0.00027 0.00552 0.00483 1.87059 A34 1.92247 -0.00075 -0.00381 -0.00281 -0.00663 1.91584 A35 1.94847 -0.00040 0.00177 -0.00455 -0.00278 1.94569 A36 1.93765 0.00005 -0.00075 0.00160 0.00085 1.93850 A37 1.88085 0.00049 0.00102 0.00161 0.00263 1.88347 A38 1.88850 0.00035 0.00153 0.00144 0.00295 1.89145 A39 1.88379 0.00032 0.00040 0.00297 0.00337 1.88715 D1 -0.77467 0.00155 0.01008 0.02218 0.03260 -0.74207 D2 2.34500 0.00164 0.00030 0.16072 0.16121 2.50621 D3 1.29353 -0.00084 0.00390 -0.01823 -0.01413 1.27940 D4 -1.86998 -0.00074 -0.00589 0.12031 0.11448 -1.75550 D5 -2.96511 -0.00045 -0.00261 -0.01693 -0.01975 -2.98486 D6 0.15457 -0.00035 -0.01240 0.12161 0.10886 0.26342 D7 0.85798 -0.00207 -0.00701 -0.03429 -0.04097 0.81701 D8 -1.26029 -0.00194 -0.00785 -0.03463 -0.04225 -1.30254 D9 2.99843 -0.00126 -0.00431 -0.02771 -0.03195 2.96648 D10 -1.16256 -0.00052 0.00455 -0.01375 -0.00901 -1.17157 D11 3.00236 -0.00039 0.00371 -0.01409 -0.01029 2.99207 D12 0.97790 0.00029 0.00725 -0.00717 0.00001 0.97791 D13 3.01574 0.00105 0.00042 0.02635 0.02709 3.04284 D14 0.89747 0.00118 -0.00042 0.02600 0.02582 0.92329 D15 -1.12699 0.00186 0.00312 0.03293 0.03612 -1.09087 D16 0.78198 -0.00176 -0.00968 -0.02226 -0.03242 0.74956 D17 2.97021 0.00038 0.00238 0.02124 0.02385 2.99406 D18 -1.29013 0.00092 -0.00337 0.02279 0.01916 -1.27097 D19 -2.33771 -0.00186 0.00010 -0.16078 -0.16092 -2.49863 D20 -0.14947 0.00028 0.01217 -0.11728 -0.10466 -0.25413 D21 1.87338 0.00082 0.00641 -0.11573 -0.10935 1.76403 D22 -0.85473 0.00244 0.00763 0.03369 0.04107 -0.81366 D23 1.19996 0.00150 0.00518 0.02997 0.03502 1.23498 D24 -3.03240 0.00114 0.00312 0.02430 0.02736 -3.00504 D25 -3.01295 -0.00081 -0.00015 -0.03099 -0.03147 -3.04442 D26 -0.95826 -0.00174 -0.00260 -0.03471 -0.03751 -0.99577 D27 1.09256 -0.00211 -0.00465 -0.04039 -0.04517 1.04739 D28 1.17499 0.00091 -0.00253 0.00914 0.00645 1.18145 D29 -3.05350 -0.00002 -0.00497 0.00542 0.00041 -3.05309 D30 -1.00268 -0.00039 -0.00703 -0.00026 -0.00725 -1.00993 D31 1.00843 -0.00104 -0.00658 -0.03339 -0.04017 0.96826 D32 -1.10541 -0.00118 -0.00459 -0.05369 -0.05833 -1.16374 D33 3.13206 -0.00106 -0.00442 -0.04378 -0.04827 3.08379 D34 -1.03914 0.00050 -0.00261 -0.01305 -0.01576 -1.05490 D35 3.13021 0.00036 -0.00061 -0.03335 -0.03392 3.09629 D36 1.08449 0.00047 -0.00044 -0.02344 -0.02385 1.06064 D37 -3.12376 -0.00072 -0.00675 -0.03052 -0.03744 3.12198 D38 1.04559 -0.00086 -0.00476 -0.05082 -0.05560 0.98999 D39 -1.00013 -0.00075 -0.00459 -0.04090 -0.04554 -1.04567 D40 -3.09147 0.00008 0.00144 0.01853 0.01987 -3.07160 D41 -1.00260 -0.00006 0.00136 0.01574 0.01699 -0.98561 D42 1.10025 0.00011 0.00254 0.01753 0.01996 1.12021 D43 1.04045 0.00085 0.00167 0.01480 0.01665 1.05710 D44 3.12932 0.00070 0.00158 0.01201 0.01377 -3.14009 D45 -1.05102 0.00088 0.00277 0.01380 0.01675 -1.03427 D46 -1.04591 -0.00061 -0.00230 -0.00319 -0.00556 -1.05147 D47 1.04296 -0.00075 -0.00239 -0.00599 -0.00844 1.03452 D48 -3.13738 -0.00058 -0.00120 -0.00419 -0.00547 3.14034 D49 -1.02158 0.00070 0.00522 0.03352 0.03902 -0.98255 D50 1.08551 -0.00060 0.00368 0.01942 0.02321 1.10872 D51 -3.13562 0.00105 0.00712 0.03760 0.04503 -3.09059 D52 1.08977 0.00082 0.00247 0.05407 0.05664 1.14641 D53 -3.08633 -0.00048 0.00093 0.03997 0.04083 -3.04550 D54 -1.02427 0.00118 0.00437 0.05815 0.06264 -0.96163 D55 3.13862 0.00088 0.00414 0.04437 0.04863 -3.09594 D56 -1.03748 -0.00042 0.00260 0.03027 0.03281 -1.00467 D57 1.02457 0.00124 0.00604 0.04845 0.05463 1.07921 Item Value Threshold Converged? Maximum Force 0.009478 0.000450 NO RMS Force 0.001772 0.000300 NO Maximum Displacement 0.195276 0.001800 NO RMS Displacement 0.031661 0.001200 NO Predicted change in Energy=-2.181275D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000167 0.035423 0.081183 2 6 0 0.060524 0.015134 1.519959 3 6 0 1.305271 0.058643 2.240870 4 6 0 2.314435 1.100215 1.642507 5 6 0 2.378326 0.948251 0.120899 6 6 0 0.999159 1.070187 -0.519841 7 1 0 0.587275 2.065606 -0.354901 8 1 0 1.035658 0.911775 -1.595559 9 1 0 2.822856 -0.017995 -0.133067 10 1 0 3.036923 1.714950 -0.288460 11 1 0 1.911762 2.087420 1.877954 12 6 0 3.672158 0.957432 2.327116 13 1 0 4.351899 1.727243 1.962021 14 1 0 3.587886 1.069771 3.408187 15 1 0 4.114986 -0.018600 2.120634 16 1 0 1.145734 0.183270 3.309168 17 1 0 1.747991 -0.941822 2.090238 18 1 0 -0.860147 -0.136238 2.079416 19 1 0 0.340158 -0.970275 -0.223090 20 1 0 -1.018631 0.153770 -0.278487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440198 0.000000 3 C 2.523678 1.439097 0.000000 4 C 2.988126 2.504503 1.568861 0.000000 5 C 2.547953 2.863614 2.537149 1.530511 0.000000 6 C 1.559045 2.480919 2.956087 2.531127 1.525621 7 H 2.157986 2.827898 3.358786 2.811530 2.163962 8 H 2.156940 3.385455 3.939379 3.486524 2.179522 9 H 2.831646 3.219328 2.818602 2.159062 1.093498 10 H 3.490182 3.875398 3.484176 2.151400 1.090483 11 H 3.330848 2.801716 2.148365 1.091858 2.145374 12 C 4.402305 3.818813 2.533262 1.527249 2.557632 13 H 5.033913 4.641405 3.484814 2.155577 2.809190 14 H 5.001295 4.137626 2.755965 2.177207 3.504863 15 H 4.593122 4.098855 2.813347 2.173094 2.819527 16 H 3.428532 2.099338 1.087311 2.232579 3.502790 17 H 2.836788 2.022011 1.104365 2.165927 2.801427 18 H 2.182193 1.087907 2.180156 3.434775 3.936955 19 H 1.104460 2.021744 2.839227 3.415429 2.820142 20 H 1.086571 2.101953 3.428808 3.961730 3.511414 6 7 8 9 10 6 C 0.000000 7 H 1.089822 0.000000 8 H 1.087932 1.752600 0.000000 9 H 2.158612 3.064054 2.489464 0.000000 10 H 2.149823 2.475510 2.521639 1.753018 0.000000 11 H 2.759896 2.596224 3.770277 3.050749 2.469427 12 C 3.906764 4.235301 4.726585 2.779438 2.796175 13 H 4.222822 4.433397 4.931411 3.126215 2.606525 14 H 4.704350 4.914894 5.619280 3.782723 3.792758 15 H 4.226813 4.787163 4.915074 2.597840 3.157713 16 H 3.933118 4.156978 4.959756 3.834349 4.343451 17 H 3.379563 4.046059 4.186686 2.636641 3.791832 18 H 3.415936 3.587346 4.265894 4.298090 4.921473 19 H 2.164677 3.048773 2.430947 2.660588 3.806212 20 H 2.229248 2.497977 2.555259 3.848074 4.345676 11 12 13 14 15 11 H 0.000000 12 C 2.139536 0.000000 13 H 2.468008 1.089932 0.000000 14 H 2.487291 1.090154 1.762777 0.000000 15 H 3.057517 1.091499 1.768970 1.766403 0.000000 16 H 2.502190 2.818967 3.805017 2.599960 3.204656 17 H 3.041084 2.713982 3.731044 3.027988 2.540852 18 H 3.559314 4.668968 5.536404 4.796362 4.976695 19 H 4.029121 4.617557 5.305222 5.281638 4.544013 20 H 4.120247 5.425730 6.028124 5.970814 5.669173 16 17 18 19 20 16 H 0.000000 17 H 1.764749 0.000000 18 H 2.374433 2.729738 0.000000 19 H 3.802166 2.708189 2.727249 0.000000 20 H 4.190061 3.803338 2.380952 1.764328 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932964 0.126103 0.204712 2 6 0 -1.119265 1.266995 -0.127597 3 6 0 0.304096 1.287933 0.083603 4 6 0 0.998733 -0.051820 -0.345193 5 6 0 0.214861 -1.244629 0.207271 6 6 0 -1.249057 -1.208775 -0.220720 7 1 0 -1.333300 -1.295768 -1.303793 8 1 0 -1.819078 -2.027814 0.212694 9 1 0 0.283674 -1.255294 1.298549 10 1 0 0.672926 -2.169053 -0.145957 11 1 0 0.958307 -0.082724 -1.435865 12 6 0 2.464715 -0.034619 0.082700 13 1 0 2.964425 -0.933843 -0.277352 14 1 0 2.990157 0.828036 -0.327389 15 1 0 2.555761 -0.002359 1.169916 16 1 0 0.762436 2.168166 -0.360650 17 1 0 0.420666 1.375040 1.178339 18 1 0 -1.609934 2.179681 -0.458941 19 1 0 -1.984043 0.136144 1.307945 20 1 0 -2.948711 0.232663 -0.166149 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4035286 2.2337540 1.6146230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.4595327418 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.932964 0.126103 0.204712 2 C 2 1.9255 1.100 -1.119265 1.266995 -0.127597 3 C 3 1.9255 1.100 0.304096 1.287933 0.083603 4 C 4 1.9255 1.100 0.998733 -0.051820 -0.345193 5 C 5 1.9255 1.100 0.214861 -1.244629 0.207271 6 C 6 1.9255 1.100 -1.249057 -1.208775 -0.220720 7 H 7 1.4430 1.100 -1.333300 -1.295768 -1.303793 8 H 8 1.4430 1.100 -1.819078 -2.027814 0.212694 9 H 9 1.4430 1.100 0.283674 -1.255294 1.298549 10 H 10 1.4430 1.100 0.672926 -2.169053 -0.145957 11 H 11 1.4430 1.100 0.958307 -0.082724 -1.435865 12 C 12 1.9255 1.100 2.464715 -0.034619 0.082700 13 H 13 1.4430 1.100 2.964425 -0.933843 -0.277352 14 H 14 1.4430 1.100 2.990157 0.828036 -0.327389 15 H 15 1.4430 1.100 2.555761 -0.002359 1.169916 16 H 16 1.4430 1.100 0.762436 2.168166 -0.360650 17 H 17 1.4430 1.100 0.420666 1.375040 1.178339 18 H 18 1.4430 1.100 -1.609934 2.179681 -0.458941 19 H 19 1.4430 1.100 -1.984043 0.136144 1.307945 20 H 20 1.4430 1.100 -2.948711 0.232663 -0.166149 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.44D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000302 -0.000357 0.000866 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5779632. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 818. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 1349 259. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 820. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1329 234. Error on total polarization charges = 0.00962 SCF Done: E(RB3LYP) = -274.431452632 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0049 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 -0.000750531 0.010461816 -0.000833116 2 6 -0.001264517 -0.017355680 0.000998508 3 6 -0.000478122 0.010168329 0.001424303 4 6 0.003587068 -0.001706511 0.000143271 5 6 -0.001903960 -0.000913898 0.001046577 6 6 0.001346426 -0.001409961 -0.001596208 7 1 -0.000485509 0.001203839 0.000006209 8 1 0.000652202 -0.000535281 -0.000959848 9 1 0.000817406 -0.000580319 -0.000435977 10 1 0.000600674 0.001670481 -0.000265316 11 1 -0.000535851 0.001138259 0.000402327 12 6 -0.001174275 -0.000052463 -0.001335469 13 1 0.001068895 0.000710161 -0.000215822 14 1 -0.000381289 0.000208596 0.001027797 15 1 0.000550715 -0.000833717 -0.000337321 16 1 0.000582693 -0.000731413 0.001297752 17 1 -0.000273095 -0.002093926 -0.000419938 18 1 -0.001099525 0.003360872 0.000555428 19 1 0.000141549 -0.001997909 0.000533261 20 1 -0.001000954 -0.000711276 -0.001036418 ------------------------------------------------------------------- Cartesian Forces: Max 0.017355680 RMS 0.003139691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003147267 RMS 0.000974999 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.61D-03 DEPred=-2.18D-03 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 8.4853D-01 1.2499D+00 Trust test= 7.40D-01 RLast= 4.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00271 0.00329 0.00428 0.00479 0.00686 Eigenvalues --- 0.01839 0.02050 0.03358 0.03549 0.03944 Eigenvalues --- 0.04429 0.04791 0.05056 0.05415 0.05556 Eigenvalues --- 0.05587 0.05901 0.06013 0.07306 0.08129 Eigenvalues --- 0.08144 0.09071 0.09210 0.09771 0.10176 Eigenvalues --- 0.12303 0.14379 0.15874 0.15968 0.16001 Eigenvalues --- 0.16028 0.16418 0.17837 0.21018 0.25559 Eigenvalues --- 0.27160 0.27676 0.28011 0.28354 0.28777 Eigenvalues --- 0.29474 0.31745 0.31848 0.31931 0.31949 Eigenvalues --- 0.31987 0.32019 0.32051 0.32114 0.32124 Eigenvalues --- 0.32146 0.32172 0.34424 0.35591 RFO step: Lambda=-3.52978067D-03 EMin= 2.71100771D-03 Quartic linear search produced a step of -0.10648. Iteration 1 RMS(Cart)= 0.02498208 RMS(Int)= 0.00253880 Iteration 2 RMS(Cart)= 0.00231314 RMS(Int)= 0.00176403 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00176403 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00176403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72158 0.00315 0.00503 -0.02333 -0.01793 2.70365 R2 2.94617 0.00120 -0.00211 0.02250 0.02042 2.96659 R3 2.08713 0.00172 -0.00062 0.01271 0.01209 2.09922 R4 2.05332 0.00120 0.00093 -0.00253 -0.00160 2.05172 R5 2.71950 0.00306 0.00547 -0.02794 -0.02218 2.69732 R6 2.05585 0.00075 -0.00009 0.00346 0.00337 2.05922 R7 2.96472 0.00172 -0.00277 0.03033 0.02753 2.99225 R8 2.05472 0.00111 0.00088 -0.00247 -0.00159 2.05313 R9 2.08695 0.00185 -0.00050 0.01173 0.01123 2.09818 R10 2.89225 0.00042 -0.00027 0.00011 -0.00053 2.89172 R11 2.06331 0.00131 0.00092 -0.00245 -0.00153 2.06178 R12 2.88608 -0.00033 0.00030 -0.00287 -0.00257 2.88352 R13 2.88301 0.00038 0.00003 -0.00297 -0.00319 2.87981 R14 2.06641 0.00094 0.00069 -0.00168 -0.00099 2.06542 R15 2.06071 0.00164 0.00077 -0.00006 0.00071 2.06142 R16 2.05947 0.00129 0.00086 -0.00187 -0.00101 2.05845 R17 2.05589 0.00104 0.00094 -0.00314 -0.00220 2.05370 R18 2.05967 0.00125 0.00057 0.00072 0.00129 2.06096 R19 2.06009 0.00106 0.00085 -0.00277 -0.00192 2.05817 R20 2.06263 0.00103 0.00069 -0.00139 -0.00070 2.06194 A1 1.94708 0.00168 -0.00149 0.04584 0.04164 1.98872 A2 1.82287 -0.00171 0.00152 -0.03687 -0.03363 1.78924 A3 1.95166 0.00007 -0.00386 0.04171 0.03655 1.98821 A4 1.87617 -0.00013 0.00410 -0.04549 -0.04085 1.83531 A5 1.98331 -0.00005 -0.00111 0.00678 0.00397 1.98727 A6 1.87215 -0.00011 0.00137 -0.02375 -0.02245 1.84970 A7 2.13705 -0.00187 -0.00278 0.04504 0.03193 2.16898 A8 2.07150 0.00103 0.00157 -0.01045 -0.01891 2.05259 A9 2.06984 0.00111 0.00170 -0.01120 -0.01950 2.05033 A10 1.96642 0.00141 -0.00164 0.04485 0.04036 2.00678 A11 1.94845 0.00025 -0.00405 0.04435 0.03902 1.98747 A12 1.82454 -0.00158 0.00152 -0.03582 -0.03262 1.79191 A13 1.97470 -0.00000 -0.00112 0.00706 0.00416 1.97886 A14 1.86665 -0.00017 0.00454 -0.04970 -0.04466 1.82198 A15 1.87200 -0.00014 0.00137 -0.02369 -0.02239 1.84961 A16 1.91783 -0.00019 0.00035 0.00192 0.00083 1.91867 A17 1.85542 -0.00030 0.00236 -0.02458 -0.02212 1.83331 A18 1.91645 0.00065 0.00045 -0.00154 -0.00019 1.91625 A19 1.89605 0.00021 -0.00074 0.00364 0.00332 1.89938 A20 1.98151 -0.00045 -0.00158 0.01157 0.01019 1.99170 A21 1.89202 0.00007 -0.00063 0.00664 0.00559 1.89761 A22 1.95182 0.00124 -0.00180 0.01370 0.01107 1.96289 A23 1.91304 -0.00042 -0.00031 0.00906 0.00841 1.92146 A24 1.90563 -0.00042 0.00124 -0.01751 -0.01567 1.88996 A25 1.91833 -0.00025 -0.00043 0.01048 0.00986 1.92819 A26 1.90935 -0.00044 0.00096 -0.01452 -0.01309 1.89625 A27 1.86352 0.00024 0.00044 -0.00223 -0.00181 1.86171 A28 1.94389 -0.00024 -0.00001 0.00436 0.00254 1.94643 A29 1.88139 -0.00016 0.00195 -0.01929 -0.01718 1.86422 A30 1.88183 0.00051 0.00130 -0.01025 -0.00799 1.87384 A31 1.92954 0.00013 -0.00114 0.00663 0.00633 1.93586 A32 1.95337 -0.00030 -0.00147 0.01131 0.00998 1.96334 A33 1.87059 0.00008 -0.00051 0.00580 0.00487 1.87546 A34 1.91584 0.00059 0.00071 -0.00228 -0.00157 1.91427 A35 1.94569 -0.00052 0.00030 -0.00645 -0.00615 1.93953 A36 1.93850 0.00006 -0.00009 0.00144 0.00135 1.93985 A37 1.88347 -0.00005 -0.00028 0.00216 0.00187 1.88534 A38 1.89145 -0.00031 -0.00031 0.00100 0.00068 1.89214 A39 1.88715 0.00022 -0.00036 0.00442 0.00406 1.89122 D1 -0.74207 0.00256 -0.00347 0.19611 0.19369 -0.54838 D2 2.50621 -0.00049 -0.01717 -0.06208 -0.07826 2.42796 D3 1.27940 0.00224 0.00150 0.14370 0.14539 1.42479 D4 -1.75550 -0.00081 -0.01219 -0.11449 -0.12656 -1.88206 D5 -2.98486 0.00117 0.00210 0.11472 0.11636 -2.86850 D6 0.26342 -0.00187 -0.01159 -0.14347 -0.15559 0.10784 D7 0.81701 -0.00101 0.00436 -0.10066 -0.09593 0.72108 D8 -1.30254 -0.00092 0.00450 -0.09892 -0.09410 -1.39664 D9 2.96648 -0.00119 0.00340 -0.09068 -0.08726 2.87922 D10 -1.17157 0.00024 0.00096 -0.05444 -0.05280 -1.22437 D11 2.99207 0.00032 0.00110 -0.05270 -0.05096 2.94110 D12 0.97791 0.00006 -0.00000 -0.04446 -0.04413 0.93377 D13 3.04284 0.00049 -0.00289 0.00151 -0.00119 3.04165 D14 0.92329 0.00057 -0.00275 0.00325 0.00064 0.92393 D15 -1.09087 0.00031 -0.00385 0.01149 0.00747 -1.08340 D16 0.74956 -0.00263 0.00345 -0.19665 -0.19430 0.55526 D17 2.99406 -0.00125 -0.00254 -0.11149 -0.11348 2.88058 D18 -1.27097 -0.00218 -0.00204 -0.13841 -0.14061 -1.41158 D19 -2.49863 0.00040 0.01714 0.06135 0.07736 -2.42127 D20 -0.25413 0.00179 0.01114 0.14650 0.15818 -0.09595 D21 1.76403 0.00085 0.01164 0.11959 0.13104 1.89507 D22 -0.81366 0.00096 -0.00437 0.09838 0.09389 -0.71977 D23 1.23498 0.00095 -0.00373 0.08994 0.08603 1.32102 D24 -3.00504 0.00120 -0.00291 0.08338 0.08042 -2.92462 D25 -3.04442 -0.00060 0.00335 -0.00800 -0.00466 -3.04908 D26 -0.99577 -0.00061 0.00399 -0.01644 -0.01252 -1.00829 D27 1.04739 -0.00035 0.00481 -0.02300 -0.01813 1.02926 D28 1.18145 -0.00031 -0.00069 0.04912 0.04788 1.22933 D29 -3.05309 -0.00033 -0.00004 0.04068 0.04002 -3.01307 D30 -1.00993 -0.00007 0.00077 0.03412 0.03441 -0.97552 D31 0.96826 -0.00030 0.00428 -0.01809 -0.01459 0.95367 D32 -1.16374 -0.00052 0.00621 -0.04693 -0.04096 -1.20470 D33 3.08379 -0.00033 0.00514 -0.03935 -0.03452 3.04928 D34 -1.05490 0.00004 0.00168 0.00822 0.00953 -1.04537 D35 3.09629 -0.00018 0.00361 -0.02062 -0.01684 3.07945 D36 1.06064 0.00001 0.00254 -0.01304 -0.01040 1.05024 D37 3.12198 0.00009 0.00399 -0.01031 -0.00677 3.11521 D38 0.98999 -0.00013 0.00592 -0.03915 -0.03314 0.95684 D39 -1.04567 0.00006 0.00485 -0.03157 -0.02670 -1.07237 D40 -3.07160 -0.00000 -0.00212 0.02175 0.01919 -3.05241 D41 -0.98561 -0.00001 -0.00181 0.01886 0.01660 -0.96900 D42 1.12021 -0.00003 -0.00213 0.02108 0.01850 1.13872 D43 1.05710 0.00007 -0.00177 0.01209 0.01083 1.06794 D44 -3.14009 0.00007 -0.00147 0.00920 0.00825 -3.13184 D45 -1.03427 0.00004 -0.00178 0.01141 0.01015 -1.02412 D46 -1.05147 0.00004 0.00059 -0.00469 -0.00417 -1.05564 D47 1.03452 0.00003 0.00090 -0.00759 -0.00676 1.02776 D48 3.14034 0.00001 0.00058 -0.00537 -0.00486 3.13548 D49 -0.98255 0.00038 -0.00416 0.01898 0.01567 -0.96688 D50 1.10872 0.00011 -0.00247 0.00198 -0.00008 1.10864 D51 -3.09059 0.00011 -0.00479 0.02120 0.01717 -3.07342 D52 1.14641 0.00051 -0.00603 0.04710 0.04133 1.18774 D53 -3.04550 0.00024 -0.00435 0.03010 0.02557 -3.01993 D54 -0.96163 0.00023 -0.00667 0.04932 0.04282 -0.91880 D55 -3.09594 0.00040 -0.00518 0.04197 0.03710 -3.05884 D56 -1.00467 0.00013 -0.00349 0.02497 0.02134 -0.98332 D57 1.07921 0.00012 -0.00582 0.04419 0.03859 1.11780 Item Value Threshold Converged? Maximum Force 0.003147 0.000450 NO RMS Force 0.000975 0.000300 NO Maximum Displacement 0.169437 0.001800 NO RMS Displacement 0.024307 0.001200 NO Predicted change in Energy=-2.464252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018371 0.051810 0.091021 2 6 0 0.077672 -0.074529 1.512900 3 6 0 1.288688 0.075943 2.253270 4 6 0 2.324270 1.104572 1.639482 5 6 0 2.377814 0.946055 0.118424 6 6 0 1.003634 1.069610 -0.528672 7 1 0 0.589392 2.065225 -0.374730 8 1 0 1.030997 0.889994 -1.600146 9 1 0 2.839247 -0.009500 -0.143471 10 1 0 3.024541 1.726671 -0.284506 11 1 0 1.919461 2.089559 1.876787 12 6 0 3.676161 0.951147 2.330278 13 1 0 4.361572 1.719569 1.970860 14 1 0 3.580514 1.062968 3.409431 15 1 0 4.115120 -0.026178 2.123605 16 1 0 1.138034 0.201573 3.321884 17 1 0 1.775531 -0.913994 2.127607 18 1 0 -0.851737 -0.142550 2.077700 19 1 0 0.315741 -0.946885 -0.262512 20 1 0 -1.034226 0.173102 -0.272467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430708 0.000000 3 C 2.526719 1.427358 0.000000 4 C 2.999001 2.540376 1.583428 0.000000 5 C 2.557758 2.876944 2.549678 1.530232 0.000000 6 C 1.569850 2.516839 2.967799 2.538936 1.523932 7 H 2.154098 2.898888 3.369368 2.826607 2.166609 8 H 2.159576 3.395613 3.946885 3.494823 2.184157 9 H 2.867878 3.220884 2.855854 2.164551 1.092976 10 H 3.493636 3.893460 3.489756 2.139887 1.090857 11 H 3.331153 2.864940 2.143424 1.091047 2.146981 12 C 4.412781 3.830044 2.544000 1.525892 2.564766 13 H 5.049665 4.666938 3.496266 2.153748 2.822258 14 H 4.998625 4.142539 2.750162 2.170852 3.505835 15 H 4.606868 4.083662 2.831247 2.172582 2.825637 16 H 3.434847 2.114952 1.086469 2.247897 3.514749 17 H 2.880718 1.991304 1.110307 2.148020 2.803451 18 H 2.163139 1.089691 2.158700 3.440112 3.931135 19 H 1.110859 1.992428 2.884781 3.443871 2.824975 20 H 1.085724 2.117823 3.432888 3.975259 3.520265 6 7 8 9 10 6 C 0.000000 7 H 1.089285 0.000000 8 H 1.086769 1.754373 0.000000 9 H 2.163870 3.069171 2.490132 0.000000 10 H 2.139021 2.460225 2.530840 1.751717 0.000000 11 H 2.768622 2.615149 3.783833 3.055078 2.454400 12 C 3.915358 4.252808 4.738023 2.782571 2.804130 13 H 4.236255 4.455402 4.953081 3.126908 2.621904 14 H 4.706273 4.926581 5.623684 3.784545 3.794045 15 H 4.232809 4.800667 4.921129 2.601493 3.171883 16 H 3.949472 4.176022 4.971092 3.866182 4.346364 17 H 3.403869 4.067475 4.207712 2.665970 3.788327 18 H 3.421244 3.600769 4.258801 4.309834 4.909128 19 H 2.147159 3.026597 2.382222 2.694614 3.806046 20 H 2.241036 2.495340 2.557696 3.879919 4.345953 11 12 13 14 15 11 H 0.000000 12 C 2.141875 0.000000 13 H 2.471770 1.090615 0.000000 14 H 2.482334 1.089139 1.763707 0.000000 15 H 3.059114 1.091129 1.769661 1.767877 0.000000 16 H 2.502684 2.826169 3.810613 2.591403 3.217264 17 H 3.017442 2.670621 3.694297 2.968066 2.502381 18 H 3.564017 4.664957 5.536921 4.782429 4.968433 19 H 4.045803 4.649463 5.335418 5.308617 4.580016 20 H 4.125090 5.437589 6.044726 5.970264 5.683013 16 17 18 19 20 16 H 0.000000 17 H 1.754192 0.000000 18 H 2.371835 2.738640 0.000000 19 H 3.852663 2.800845 2.736156 0.000000 20 H 4.199867 3.851865 2.378282 1.754104 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.939694 0.133294 0.171351 2 6 0 -1.123707 1.286568 -0.054591 3 6 0 0.300048 1.296148 0.046307 4 6 0 1.007477 -0.064684 -0.347297 5 6 0 0.213516 -1.246578 0.213385 6 6 0 -1.248522 -1.221998 -0.215813 7 1 0 -1.338314 -1.323974 -1.296590 8 1 0 -1.828074 -2.022414 0.236427 9 1 0 0.291726 -1.268163 1.303345 10 1 0 0.668626 -2.168460 -0.151276 11 1 0 0.968120 -0.099381 -1.437082 12 6 0 2.469216 -0.032309 0.089300 13 1 0 2.977472 -0.930993 -0.262104 14 1 0 2.984641 0.831453 -0.328401 15 1 0 2.554512 0.009111 1.176302 16 1 0 0.766665 2.169642 -0.400561 17 1 0 0.466031 1.387106 1.140363 18 1 0 -1.604089 2.171050 -0.472146 19 1 0 -2.023228 0.110725 1.278835 20 1 0 -2.954093 0.231654 -0.202971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3658192 2.2262760 1.6013414 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.8432180346 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.939694 0.133294 0.171351 2 C 2 1.9255 1.100 -1.123707 1.286568 -0.054591 3 C 3 1.9255 1.100 0.300048 1.296148 0.046307 4 C 4 1.9255 1.100 1.007477 -0.064684 -0.347297 5 C 5 1.9255 1.100 0.213516 -1.246578 0.213385 6 C 6 1.9255 1.100 -1.248522 -1.221998 -0.215813 7 H 7 1.4430 1.100 -1.338314 -1.323974 -1.296590 8 H 8 1.4430 1.100 -1.828074 -2.022414 0.236427 9 H 9 1.4430 1.100 0.291726 -1.268163 1.303345 10 H 10 1.4430 1.100 0.668626 -2.168460 -0.151276 11 H 11 1.4430 1.100 0.968120 -0.099381 -1.437082 12 C 12 1.9255 1.100 2.469216 -0.032309 0.089300 13 H 13 1.4430 1.100 2.977472 -0.930993 -0.262104 14 H 14 1.4430 1.100 2.984641 0.831453 -0.328401 15 H 15 1.4430 1.100 2.554512 0.009111 1.176302 16 H 16 1.4430 1.100 0.766665 2.169642 -0.400561 17 H 17 1.4430 1.100 0.466031 1.387106 1.140363 18 H 18 1.4430 1.100 -1.604089 2.171050 -0.472146 19 H 19 1.4430 1.100 -2.023228 0.110725 1.278835 20 H 20 1.4430 1.100 -2.954093 0.231654 -0.202971 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.29D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001125 0.000198 0.000085 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1108 622. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1012 80. Error on total polarization charges = 0.00963 SCF Done: E(RB3LYP) = -274.430301125 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0050 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 0.010529880 -0.003828683 -0.011148231 2 6 -0.014705873 0.022032284 0.007461320 3 6 0.016205666 -0.003624221 -0.003094622 4 6 -0.005330625 -0.004694568 0.001035605 5 6 0.000025949 0.002187417 0.000841808 6 6 -0.004215674 -0.004204244 0.004981847 7 1 0.000251913 0.001977425 0.000001257 8 1 0.001508915 -0.000288488 -0.001274179 9 1 0.000197221 -0.000960688 -0.000068398 10 1 0.001425788 0.001071375 -0.000890705 11 1 0.000032596 0.002143487 -0.000053427 12 6 -0.001719480 0.000458691 -0.002731590 13 1 0.000891551 0.000371478 0.000066294 14 1 0.000112358 0.000174799 0.001669995 15 1 0.000687637 -0.000945753 -0.000203509 16 1 -0.002993481 0.000069387 0.000758441 17 1 0.000253253 -0.001750165 0.001371414 18 1 0.000357394 -0.008778937 -0.000331080 19 1 -0.001335816 -0.001474237 -0.000744452 20 1 -0.002179172 0.000063640 0.002352213 ------------------------------------------------------------------- Cartesian Forces: Max 0.022032284 RMS 0.005082249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007408229 RMS 0.001592985 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.15D-03 DEPred=-2.46D-03 R=-4.67D-01 Trust test=-4.67D-01 RLast= 5.77D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00272 0.00279 0.00394 0.00506 0.01512 Eigenvalues --- 0.01953 0.03036 0.03216 0.03366 0.03824 Eigenvalues --- 0.04363 0.04780 0.05094 0.05437 0.05595 Eigenvalues --- 0.05611 0.05917 0.06055 0.07407 0.08166 Eigenvalues --- 0.08255 0.09274 0.09400 0.10209 0.10954 Eigenvalues --- 0.12545 0.14711 0.15760 0.15983 0.16001 Eigenvalues --- 0.16016 0.16928 0.18324 0.21036 0.25787 Eigenvalues --- 0.27298 0.27693 0.27968 0.28325 0.28756 Eigenvalues --- 0.29185 0.31743 0.31852 0.31930 0.31946 Eigenvalues --- 0.31986 0.32019 0.32050 0.32114 0.32122 Eigenvalues --- 0.32151 0.32172 0.33867 0.34636 RFO step: Lambda=-7.91586510D-04 EMin= 2.71504224D-03 Quartic linear search produced a step of -0.62755. Iteration 1 RMS(Cart)= 0.02330494 RMS(Int)= 0.00181719 Iteration 2 RMS(Cart)= 0.00148860 RMS(Int)= 0.00055242 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00055242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70365 0.00602 0.01125 0.01167 0.02338 2.72702 R2 2.96659 -0.00344 -0.01281 0.00071 -0.01210 2.95449 R3 2.09922 0.00116 -0.00759 0.00512 -0.00247 2.09675 R4 2.05172 0.00126 0.00100 0.00281 0.00382 2.05554 R5 2.69732 0.00741 0.01392 0.01287 0.02727 2.72459 R6 2.05922 0.00007 -0.00212 0.00157 -0.00055 2.05867 R7 2.99225 -0.00362 -0.01728 0.00162 -0.01566 2.97659 R8 2.05313 0.00117 0.00100 0.00254 0.00354 2.05667 R9 2.09818 0.00152 -0.00705 0.00581 -0.00123 2.09694 R10 2.89172 -0.00110 0.00033 -0.00182 -0.00190 2.88982 R11 2.06178 0.00191 0.00096 0.00398 0.00494 2.06673 R12 2.88352 -0.00058 0.00161 -0.00214 -0.00053 2.88299 R13 2.87981 -0.00045 0.00200 -0.00103 0.00051 2.88032 R14 2.06542 0.00094 0.00062 0.00218 0.00280 2.06823 R15 2.06142 0.00194 -0.00044 0.00481 0.00436 2.06579 R16 2.05845 0.00171 0.00064 0.00367 0.00431 2.06276 R17 2.05370 0.00134 0.00138 0.00255 0.00393 2.05763 R18 2.06096 0.00081 -0.00081 0.00269 0.00188 2.06284 R19 2.05817 0.00165 0.00120 0.00313 0.00433 2.06251 R20 2.06194 0.00116 0.00044 0.00261 0.00305 2.06499 A1 1.98872 -0.00022 -0.02613 0.01832 -0.00519 1.98352 A2 1.78924 0.00080 0.02110 -0.01794 0.00225 1.79149 A3 1.98821 -0.00261 -0.02294 -0.00334 -0.02621 1.96200 A4 1.83531 0.00080 0.02564 -0.00191 0.02311 1.85843 A5 1.98727 0.00190 -0.00249 0.00844 0.00643 1.99370 A6 1.84970 -0.00049 0.01409 -0.00950 0.00456 1.85426 A7 2.16898 -0.00359 -0.02004 -0.00284 -0.01941 2.14958 A8 2.05259 0.00196 0.01186 0.00278 0.01440 2.06699 A9 2.05033 0.00227 0.01224 0.00384 0.01582 2.06616 A10 2.00678 -0.00043 -0.02533 0.01555 -0.00714 1.99964 A11 1.98747 -0.00246 -0.02448 -0.00185 -0.02630 1.96117 A12 1.79191 0.00088 0.02047 -0.01614 0.00348 1.79539 A13 1.97886 0.00182 -0.00261 0.00804 0.00597 1.98483 A14 1.82198 0.00087 0.02803 -0.00249 0.02490 1.84688 A15 1.84961 -0.00044 0.01405 -0.00885 0.00518 1.85479 A16 1.91867 0.00131 -0.00052 0.00639 0.00646 1.92513 A17 1.83331 -0.00002 0.01388 -0.00043 0.01334 1.84664 A18 1.91625 0.00000 0.00012 0.00087 0.00079 1.91705 A19 1.89938 0.00003 -0.00209 -0.00159 -0.00369 1.89569 A20 1.99170 -0.00157 -0.00640 -0.00535 -0.01214 1.97956 A21 1.89761 0.00036 -0.00351 0.00041 -0.00300 1.89461 A22 1.96289 0.00055 -0.00695 0.00611 -0.00021 1.96268 A23 1.92146 -0.00042 -0.00528 0.00038 -0.00492 1.91654 A24 1.88996 0.00013 0.00983 -0.00440 0.00519 1.89515 A25 1.92819 -0.00034 -0.00619 0.00158 -0.00468 1.92351 A26 1.89625 0.00005 0.00822 -0.00347 0.00455 1.90080 A27 1.86171 0.00003 0.00114 -0.00077 0.00042 1.86212 A28 1.94643 0.00134 -0.00159 0.00747 0.00669 1.95312 A29 1.86422 0.00017 0.01078 0.00132 0.01190 1.87612 A30 1.87384 0.00028 0.00501 0.00063 0.00538 1.87922 A31 1.93586 -0.00063 -0.00397 -0.00262 -0.00677 1.92910 A32 1.96334 -0.00147 -0.00626 -0.00729 -0.01393 1.94941 A33 1.87546 0.00037 -0.00306 0.00078 -0.00219 1.87327 A34 1.91427 0.00065 0.00099 0.00346 0.00445 1.91872 A35 1.93953 0.00023 0.00386 -0.00182 0.00204 1.94157 A36 1.93985 0.00012 -0.00085 0.00045 -0.00039 1.93946 A37 1.88534 -0.00043 -0.00117 -0.00088 -0.00205 1.88330 A38 1.89214 -0.00042 -0.00043 -0.00205 -0.00248 1.88965 A39 1.89122 -0.00019 -0.00255 0.00074 -0.00181 1.88941 D1 -0.54838 -0.00258 -0.12155 0.07813 -0.04401 -0.59240 D2 2.42796 0.00225 0.04911 0.10595 0.15451 2.58247 D3 1.42479 -0.00127 -0.09124 0.07341 -0.01777 1.40702 D4 -1.88206 0.00355 0.07942 0.10123 0.18076 -1.70130 D5 -2.86850 -0.00253 -0.07302 0.05025 -0.02252 -2.89102 D6 0.10784 0.00229 0.09764 0.07807 0.17601 0.28384 D7 0.72108 0.00151 0.06020 -0.04306 0.01769 0.73877 D8 -1.39664 0.00137 0.05905 -0.04513 0.01420 -1.38244 D9 2.87922 0.00073 0.05476 -0.04697 0.00822 2.88744 D10 -1.22437 0.00020 0.03313 -0.02915 0.00390 -1.22047 D11 2.94110 0.00006 0.03198 -0.03121 0.00041 2.94151 D12 0.93377 -0.00059 0.02770 -0.03306 -0.00557 0.92820 D13 3.04165 -0.00068 0.00075 -0.02081 -0.01983 3.02182 D14 0.92393 -0.00082 -0.00040 -0.02288 -0.02332 0.90061 D15 -1.08340 -0.00146 -0.00469 -0.02472 -0.02930 -1.11270 D16 0.55526 0.00277 0.12193 -0.07402 0.04849 0.60375 D17 2.88058 0.00250 0.07121 -0.04750 0.02346 2.90404 D18 -1.41158 0.00140 0.08824 -0.06821 0.01999 -1.39159 D19 -2.42127 -0.00202 -0.04855 -0.10172 -0.14983 -2.57110 D20 -0.09595 -0.00230 -0.09927 -0.07519 -0.17485 -0.27080 D21 1.89507 -0.00340 -0.08223 -0.09591 -0.17832 1.71674 D22 -0.71977 -0.00187 -0.05892 0.03341 -0.02616 -0.74593 D23 1.32102 -0.00121 -0.05399 0.03443 -0.01991 1.30111 D24 -2.92462 -0.00079 -0.05047 0.03509 -0.01578 -2.94039 D25 -3.04908 0.00039 0.00292 0.01163 0.01424 -3.03484 D26 -1.00829 0.00105 0.00786 0.01264 0.02049 -0.98780 D27 1.02926 0.00146 0.01138 0.01331 0.02463 1.05389 D28 1.22933 -0.00049 -0.03005 0.01978 -0.01027 1.21906 D29 -3.01307 0.00018 -0.02511 0.02079 -0.00401 -3.01708 D30 -0.97552 0.00059 -0.02159 0.02145 0.00012 -0.97540 D31 0.95367 -0.00004 0.00915 -0.01217 -0.00288 0.95079 D32 -1.20470 0.00032 0.02570 -0.01887 0.00693 -1.19777 D33 3.04928 0.00044 0.02166 -0.01564 0.00618 3.05546 D34 -1.04537 -0.00075 -0.00598 -0.01423 -0.02028 -1.06565 D35 3.07945 -0.00038 0.01057 -0.02093 -0.01048 3.06897 D36 1.05024 -0.00026 0.00653 -0.01770 -0.01122 1.03902 D37 3.11521 -0.00017 0.00425 -0.00997 -0.00575 3.10946 D38 0.95684 0.00019 0.02080 -0.01667 0.00405 0.96090 D39 -1.07237 0.00031 0.01676 -0.01344 0.00331 -1.06906 D40 -3.05241 0.00013 -0.01204 0.00828 -0.00360 -3.05601 D41 -0.96900 0.00016 -0.01042 0.00828 -0.00198 -0.97098 D42 1.13872 0.00016 -0.01161 0.00830 -0.00315 1.13556 D43 1.06794 -0.00045 -0.00680 0.00310 -0.00384 1.06410 D44 -3.13184 -0.00042 -0.00518 0.00310 -0.00221 -3.13405 D45 -1.02412 -0.00042 -0.00637 0.00312 -0.00339 -1.02751 D46 -1.05564 0.00031 0.00262 0.00846 0.01106 -1.04458 D47 1.02776 0.00034 0.00424 0.00846 0.01268 1.04045 D48 3.13548 0.00033 0.00305 0.00848 0.01151 -3.13619 D49 -0.96688 0.00025 -0.00984 0.01761 0.00762 -0.95926 D50 1.10864 0.00093 0.00005 0.02242 0.02251 1.13114 D51 -3.07342 -0.00004 -0.01078 0.01658 0.00575 -3.06767 D52 1.18774 -0.00016 -0.02593 0.02368 -0.00235 1.18539 D53 -3.01993 0.00052 -0.01605 0.02850 0.01254 -3.00739 D54 -0.91880 -0.00045 -0.02687 0.02265 -0.00422 -0.92302 D55 -3.05884 -0.00028 -0.02328 0.02160 -0.00183 -3.06067 D56 -0.98332 0.00040 -0.01339 0.02642 0.01305 -0.97027 D57 1.11780 -0.00057 -0.02422 0.02057 -0.00370 1.11410 Item Value Threshold Converged? Maximum Force 0.007408 0.000450 NO RMS Force 0.001593 0.000300 NO Maximum Displacement 0.201037 0.001800 NO RMS Displacement 0.023034 0.001200 NO Predicted change in Energy=-1.032168D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017446 0.060706 0.084533 2 6 0 0.058715 -0.039268 1.522129 3 6 0 1.292824 0.085470 2.257093 4 6 0 2.320631 1.108668 1.642478 5 6 0 2.380235 0.952531 0.122410 6 6 0 1.007272 1.069554 -0.529098 7 1 0 0.602215 2.073686 -0.390674 8 1 0 1.053182 0.883234 -1.600904 9 1 0 2.839912 -0.007008 -0.134143 10 1 0 3.032002 1.731158 -0.282502 11 1 0 1.927809 2.102223 1.876231 12 6 0 3.677447 0.950917 2.321928 13 1 0 4.366418 1.716116 1.959434 14 1 0 3.592839 1.061241 3.404469 15 1 0 4.112068 -0.029166 2.110664 16 1 0 1.127505 0.218685 3.324524 17 1 0 1.754549 -0.916345 2.136628 18 1 0 -0.855290 -0.248934 2.076590 19 1 0 0.299168 -0.949932 -0.246335 20 1 0 -1.038000 0.190626 -0.268707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.443079 0.000000 3 C 2.537211 1.441790 0.000000 4 C 2.998670 2.539391 1.575143 0.000000 5 C 2.558449 2.886578 2.547769 1.529227 0.000000 6 C 1.563447 2.517296 2.968640 2.538145 1.524200 7 H 2.159141 2.901514 3.382398 2.831593 2.163700 8 H 2.159513 3.404895 3.946897 3.489523 2.176163 9 H 2.866514 3.237180 2.849569 2.161196 1.094458 10 H 3.496321 3.902759 3.490354 2.144548 1.093167 11 H 3.340957 2.864417 2.148384 1.093664 2.145313 12 C 4.410288 3.836061 2.537642 1.525610 2.553554 13 H 5.047168 4.672142 3.492075 2.157475 2.811164 14 H 5.005717 4.152633 2.749304 2.173793 3.500591 15 H 4.600671 4.095869 2.825371 2.173272 2.813561 16 H 3.439972 2.111274 1.088341 2.246085 3.515877 17 H 2.881959 2.005673 1.109655 2.159933 2.818022 18 H 2.183152 1.089401 2.181468 3.481094 3.966228 19 H 1.109552 2.003644 2.885578 3.448443 2.843620 20 H 1.087745 2.112517 3.438527 3.971880 3.523891 6 7 8 9 10 6 C 0.000000 7 H 1.091564 0.000000 8 H 1.088848 1.756474 0.000000 9 H 2.161839 3.066330 2.477161 0.000000 10 H 2.144308 2.456194 2.524458 1.755030 0.000000 11 H 2.774779 2.626190 3.787000 3.053259 2.452969 12 C 3.907973 4.251572 4.720165 2.766111 2.794356 13 H 4.230212 4.451975 4.934291 3.111662 2.609055 14 H 4.707247 4.936799 5.615630 3.772245 3.789074 15 H 4.220816 4.795596 4.895406 2.580316 3.161096 16 H 3.948270 4.185648 4.970612 3.865961 4.350323 17 H 3.407098 4.081104 4.207083 2.676062 3.807012 18 H 3.463692 3.688669 4.295118 4.312817 4.959548 19 H 2.158631 3.042192 2.400810 2.712392 3.828567 20 H 2.241307 2.500219 2.574393 3.885277 4.351821 11 12 13 14 15 11 H 0.000000 12 C 2.141351 0.000000 13 H 2.470387 1.091610 0.000000 14 H 2.488269 1.091433 1.765053 0.000000 15 H 3.060844 1.092744 1.770190 1.769892 0.000000 16 H 2.507140 2.836118 3.820514 2.606562 3.231486 17 H 3.034728 2.686733 3.712560 2.982880 2.519058 18 H 3.648798 4.695268 5.580447 4.823451 4.972334 19 H 4.058744 4.649942 5.340014 5.312387 4.576184 20 H 4.129284 5.433679 6.041479 5.974518 5.677404 16 17 18 19 20 16 H 0.000000 17 H 1.758572 0.000000 18 H 2.389034 2.694495 0.000000 19 H 3.847446 2.792450 2.687034 0.000000 20 H 4.195415 3.848293 2.393119 1.757667 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.941561 0.116358 0.174892 2 6 0 -1.134857 1.284625 -0.083673 3 6 0 0.300913 1.296400 0.047412 4 6 0 1.005943 -0.055110 -0.349361 5 6 0 0.224298 -1.245101 0.208750 6 6 0 -1.241048 -1.227239 -0.210330 7 1 0 -1.331419 -1.346153 -1.291628 8 1 0 -1.802092 -2.037228 0.253067 9 1 0 0.305230 -1.263071 1.300063 10 1 0 0.685711 -2.166737 -0.155530 11 1 0 0.974356 -0.098055 -1.441725 12 6 0 2.465641 -0.027031 0.093334 13 1 0 2.978098 -0.925019 -0.256836 14 1 0 2.987123 0.838944 -0.318211 15 1 0 2.546179 0.010641 1.182455 16 1 0 0.751279 2.175689 -0.409213 17 1 0 0.448271 1.404481 1.141915 18 1 0 -1.637039 2.210391 -0.362178 19 1 0 -2.027620 0.120592 1.281094 20 1 0 -2.954056 0.218119 -0.209408 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3541261 2.2268744 1.5997841 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5407725877 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.941561 0.116358 0.174892 2 C 2 1.9255 1.100 -1.134857 1.284625 -0.083673 3 C 3 1.9255 1.100 0.300913 1.296400 0.047412 4 C 4 1.9255 1.100 1.005943 -0.055110 -0.349361 5 C 5 1.9255 1.100 0.224298 -1.245101 0.208750 6 C 6 1.9255 1.100 -1.241048 -1.227239 -0.210330 7 H 7 1.4430 1.100 -1.331419 -1.346153 -1.291628 8 H 8 1.4430 1.100 -1.802092 -2.037228 0.253067 9 H 9 1.4430 1.100 0.305230 -1.263071 1.300063 10 H 10 1.4430 1.100 0.685711 -2.166737 -0.155530 11 H 11 1.4430 1.100 0.974356 -0.098055 -1.441725 12 C 12 1.9255 1.100 2.465641 -0.027031 0.093334 13 H 13 1.4430 1.100 2.978098 -0.925019 -0.256836 14 H 14 1.4430 1.100 2.987123 0.838944 -0.318211 15 H 15 1.4430 1.100 2.546179 0.010641 1.182455 16 H 16 1.4430 1.100 0.751279 2.175689 -0.409213 17 H 17 1.4430 1.100 0.448271 1.404481 1.141915 18 H 18 1.4430 1.100 -1.637039 2.210391 -0.362178 19 H 19 1.4430 1.100 -2.027620 0.120592 1.281094 20 H 20 1.4430 1.100 -2.954056 0.218119 -0.209408 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.36D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.001335 0.000223 -0.002292 Ang= 0.31 deg. B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999997 0.000244 0.000035 -0.002380 Ang= 0.27 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= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1404. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1138 340. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1384. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1382 209. Error on total polarization charges = 0.00969 SCF Done: E(RB3LYP) = -274.432799796 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0052 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 0.006478175 0.007045668 -0.000988664 2 6 -0.001150935 -0.002237527 0.000390318 3 6 0.004350688 0.006710272 -0.004822385 4 6 -0.003370177 -0.003218904 0.002586584 5 6 0.000529799 0.000599512 0.000122457 6 6 -0.004050267 -0.003003202 0.001161412 7 1 -0.000107132 0.000299974 -0.000159504 8 1 0.000687400 0.000152904 -0.000306019 9 1 0.000161686 -0.000252905 -0.000046328 10 1 0.000202446 -0.000108273 -0.000174411 11 1 0.000003046 0.000360935 0.000131182 12 6 -0.000218706 0.000474767 -0.000761573 13 1 0.000352523 -0.000067212 0.000108373 14 1 0.000143044 -0.000014751 0.000349097 15 1 0.000209655 -0.000218199 0.000003608 16 1 -0.000733802 -0.000615356 0.000643805 17 1 -0.001464128 -0.002038092 0.000844342 18 1 0.000410090 -0.001174156 -0.000345640 19 1 -0.001509344 -0.002085211 0.000927822 20 1 -0.000924061 -0.000610245 0.000335524 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045668 RMS 0.002094517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004021463 RMS 0.000763064 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 DE= -1.35D-03 DEPred=-1.03D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 7.1352D-01 1.2602D+00 Trust test= 1.31D+00 RLast= 4.20D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.00272 0.00401 0.00510 0.01490 Eigenvalues --- 0.01982 0.03034 0.03235 0.03422 0.03840 Eigenvalues --- 0.04407 0.04785 0.05049 0.05427 0.05548 Eigenvalues --- 0.05579 0.05849 0.06040 0.07429 0.08128 Eigenvalues --- 0.08250 0.09009 0.09379 0.09884 0.10757 Eigenvalues --- 0.12515 0.14695 0.15974 0.15989 0.16000 Eigenvalues --- 0.16004 0.16760 0.18110 0.20435 0.25041 Eigenvalues --- 0.27262 0.27769 0.28265 0.28344 0.28778 Eigenvalues --- 0.31382 0.31786 0.31793 0.31932 0.31958 Eigenvalues --- 0.32015 0.32043 0.32094 0.32105 0.32131 Eigenvalues --- 0.32171 0.32195 0.34462 0.38902 RFO step: Lambda=-1.28627247D-03 EMin= 1.47274731D-03 Quartic linear search produced a step of 0.32143. Iteration 1 RMS(Cart)= 0.04801095 RMS(Int)= 0.00258709 Iteration 2 RMS(Cart)= 0.00320485 RMS(Int)= 0.00095593 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00095593 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72702 -0.00116 0.00175 -0.00156 -0.00079 2.72623 R2 2.95449 -0.00393 0.00267 -0.01557 -0.01296 2.94152 R3 2.09675 0.00119 0.00309 0.00887 0.01196 2.10871 R4 2.05554 0.00068 0.00071 0.00389 0.00460 2.06014 R5 2.72459 -0.00082 0.00164 0.00016 0.00085 2.72544 R6 2.05867 -0.00029 0.00091 -0.00004 0.00086 2.05953 R7 2.97659 -0.00402 0.00382 -0.01529 -0.01142 2.96517 R8 2.05667 0.00067 0.00063 0.00368 0.00431 2.06097 R9 2.09694 0.00114 0.00321 0.00893 0.01214 2.10908 R10 2.88982 0.00032 -0.00078 -0.00076 -0.00062 2.88920 R11 2.06673 0.00036 0.00110 0.00310 0.00420 2.07092 R12 2.88299 0.00028 -0.00100 -0.00017 -0.00116 2.88182 R13 2.88032 0.00059 -0.00086 0.00062 0.00066 2.88098 R14 2.06823 0.00030 0.00058 0.00203 0.00261 2.07084 R15 2.06579 0.00011 0.00163 0.00268 0.00431 2.07010 R16 2.06276 0.00030 0.00106 0.00272 0.00378 2.06654 R17 2.05763 0.00030 0.00056 0.00201 0.00257 2.06019 R18 2.06284 0.00016 0.00102 0.00189 0.00291 2.06575 R19 2.06251 0.00032 0.00078 0.00247 0.00324 2.06575 R20 2.06499 0.00028 0.00076 0.00217 0.00293 2.06792 A1 1.98352 0.00124 0.01171 0.03268 0.04016 2.02368 A2 1.79149 -0.00157 -0.01009 -0.03769 -0.04744 1.74405 A3 1.96200 -0.00101 0.00332 -0.00829 -0.00478 1.95722 A4 1.85843 0.00146 -0.00570 0.01434 0.01017 1.86860 A5 1.99370 0.00027 0.00334 0.01208 0.01557 2.00927 A6 1.85426 -0.00057 -0.00575 -0.02200 -0.02856 1.82570 A7 2.14958 -0.00089 0.00403 0.00216 0.00086 2.15044 A8 2.06699 0.00037 -0.00145 -0.00254 -0.00176 2.06523 A9 2.06616 0.00052 -0.00118 -0.00075 0.00030 2.06646 A10 1.99964 0.00092 0.01068 0.02756 0.03428 2.03392 A11 1.96117 -0.00091 0.00409 -0.00699 -0.00255 1.95862 A12 1.79539 -0.00144 -0.00937 -0.03428 -0.04336 1.75204 A13 1.98483 0.00042 0.00325 0.01217 0.01550 2.00033 A14 1.84688 0.00142 -0.00635 0.01381 0.00893 1.85581 A15 1.85479 -0.00056 -0.00553 -0.02042 -0.02663 1.82816 A16 1.92513 -0.00035 0.00235 0.00284 0.00451 1.92964 A17 1.84664 -0.00006 -0.00282 -0.00124 -0.00386 1.84278 A18 1.91705 0.00068 0.00019 0.00462 0.00492 1.92197 A19 1.89569 0.00030 -0.00012 -0.00056 -0.00107 1.89463 A20 1.97956 -0.00046 -0.00063 -0.00627 -0.00605 1.97351 A21 1.89461 -0.00008 0.00083 0.00084 0.00154 1.89616 A22 1.96268 0.00001 0.00349 0.00257 0.00431 1.96700 A23 1.91654 -0.00020 0.00112 -0.00074 0.00099 1.91753 A24 1.89515 0.00026 -0.00337 -0.00019 -0.00317 1.89198 A25 1.92351 -0.00003 0.00167 0.00086 0.00311 1.92662 A26 1.90080 0.00005 -0.00275 -0.00079 -0.00312 1.89768 A27 1.86212 -0.00008 -0.00045 -0.00197 -0.00267 1.85945 A28 1.95312 -0.00067 0.00297 0.00306 0.00479 1.95791 A29 1.87612 0.00003 -0.00170 -0.00116 -0.00232 1.87380 A30 1.87922 0.00082 -0.00084 0.00691 0.00634 1.88557 A31 1.92910 0.00034 -0.00014 -0.00167 -0.00204 1.92705 A32 1.94941 -0.00034 -0.00127 -0.00706 -0.00744 1.94198 A33 1.87327 -0.00013 0.00086 0.00020 0.00086 1.87413 A34 1.91872 0.00041 0.00092 0.00526 0.00619 1.92490 A35 1.94157 0.00018 -0.00132 0.00015 -0.00117 1.94040 A36 1.93946 0.00003 0.00031 0.00021 0.00052 1.93998 A37 1.88330 -0.00025 -0.00006 -0.00151 -0.00157 1.88172 A38 1.88965 -0.00026 -0.00058 -0.00351 -0.00409 1.88556 A39 1.88941 -0.00015 0.00073 -0.00085 -0.00013 1.88928 D1 -0.59240 0.00014 0.04811 0.12384 0.17225 -0.42014 D2 2.58247 0.00011 0.02451 0.16405 0.18920 2.77167 D3 1.40702 0.00150 0.04102 0.13335 0.17316 1.58018 D4 -1.70130 0.00147 0.01742 0.17355 0.19011 -1.51120 D5 -2.89102 -0.00046 0.03016 0.08353 0.11378 -2.77724 D6 0.28384 -0.00048 0.00656 0.12373 0.13073 0.41458 D7 0.73877 -0.00003 -0.02515 -0.06183 -0.08856 0.65020 D8 -1.38244 -0.00006 -0.02568 -0.06087 -0.08743 -1.46987 D9 2.88744 -0.00033 -0.02541 -0.06397 -0.09043 2.79701 D10 -1.22047 0.00036 -0.01572 -0.04141 -0.05759 -1.27806 D11 2.94151 0.00034 -0.01625 -0.04045 -0.05645 2.88506 D12 0.92820 0.00006 -0.01598 -0.04356 -0.05945 0.86875 D13 3.02182 -0.00004 -0.00676 -0.03048 -0.03779 2.98403 D14 0.90061 -0.00007 -0.00729 -0.02952 -0.03665 0.86396 D15 -1.11270 -0.00034 -0.00702 -0.03262 -0.03965 -1.15235 D16 0.60375 -0.00021 -0.04687 -0.11779 -0.16471 0.43904 D17 2.90404 0.00039 -0.02893 -0.08040 -0.10923 2.79481 D18 -1.39159 -0.00145 -0.03877 -0.12610 -0.16373 -1.55532 D19 -2.57110 -0.00019 -0.02329 -0.15801 -0.18171 -2.75281 D20 -0.27080 0.00041 -0.00536 -0.12062 -0.12623 -0.39704 D21 1.71674 -0.00143 -0.01520 -0.16632 -0.18073 1.53602 D22 -0.74593 -0.00005 0.02177 0.04658 0.06996 -0.67597 D23 1.30111 0.00009 0.02125 0.04667 0.06882 1.36992 D24 -2.94039 0.00030 0.02078 0.04929 0.07097 -2.86942 D25 -3.03484 -0.00003 0.00308 0.01774 0.02152 -3.01332 D26 -0.98780 0.00012 0.00256 0.01783 0.02037 -0.96743 D27 1.05389 0.00033 0.00209 0.02045 0.02252 1.07641 D28 1.21906 -0.00046 0.01209 0.02737 0.04001 1.25907 D29 -3.01708 -0.00031 0.01157 0.02746 0.03886 -2.97822 D30 -0.97540 -0.00010 0.01110 0.03008 0.04101 -0.93439 D31 0.95079 -0.00029 -0.00561 -0.00469 -0.01027 0.94052 D32 -1.19777 -0.00011 -0.01094 -0.00705 -0.01805 -1.21582 D33 3.05546 -0.00005 -0.00911 -0.00418 -0.01361 3.04186 D34 -1.06565 -0.00020 -0.00346 -0.00444 -0.00750 -1.07316 D35 3.06897 -0.00002 -0.00878 -0.00681 -0.01529 3.05368 D36 1.03902 0.00004 -0.00695 -0.00393 -0.01084 1.02818 D37 3.10946 -0.00001 -0.00402 -0.00103 -0.00480 3.10466 D38 0.96090 0.00017 -0.00935 -0.00340 -0.01258 0.94831 D39 -1.06906 0.00023 -0.00752 -0.00052 -0.00814 -1.07720 D40 -3.05601 -0.00022 0.00501 -0.00110 0.00377 -3.05224 D41 -0.97098 -0.00014 0.00470 0.00054 0.00509 -0.96589 D42 1.13556 -0.00018 0.00493 -0.00030 0.00449 1.14006 D43 1.06410 0.00005 0.00225 -0.00380 -0.00149 1.06261 D44 -3.13405 0.00013 0.00194 -0.00217 -0.00017 -3.13422 D45 -1.02751 0.00009 0.00217 -0.00300 -0.00077 -1.02828 D46 -1.04458 0.00003 0.00221 0.00039 0.00269 -1.04189 D47 1.04045 0.00011 0.00191 0.00202 0.00402 1.04446 D48 -3.13619 0.00006 0.00214 0.00119 0.00341 -3.13278 D49 -0.95926 0.00049 0.00749 0.01369 0.02105 -0.93821 D50 1.13114 0.00032 0.00721 0.01312 0.01989 1.15103 D51 -3.06767 0.00016 0.00737 0.00763 0.01479 -3.05288 D52 1.18539 0.00021 0.01253 0.01518 0.02769 1.21308 D53 -3.00739 0.00004 0.01225 0.01460 0.02653 -2.98086 D54 -0.92302 -0.00012 0.01241 0.00912 0.02143 -0.90159 D55 -3.06067 0.00013 0.01133 0.01283 0.02440 -3.03627 D56 -0.97027 -0.00005 0.01106 0.01226 0.02324 -0.94703 D57 1.11410 -0.00020 0.01122 0.00677 0.01814 1.13225 Item Value Threshold Converged? Maximum Force 0.004021 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.384540 0.001800 NO RMS Displacement 0.047727 0.001200 NO Predicted change in Energy=-9.180475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027548 0.103128 0.091141 2 6 0 0.066815 -0.087489 1.518034 3 6 0 1.282637 0.123690 2.264521 4 6 0 2.323431 1.119337 1.642016 5 6 0 2.384153 0.952613 0.123450 6 6 0 1.015326 1.073168 -0.536870 7 1 0 0.625614 2.088703 -0.424182 8 1 0 1.071666 0.862654 -1.605073 9 1 0 2.845650 -0.009127 -0.127431 10 1 0 3.040737 1.729211 -0.283737 11 1 0 1.943136 2.122011 1.867807 12 6 0 3.680464 0.949327 2.316675 13 1 0 4.383214 1.701898 1.949588 14 1 0 3.600179 1.067165 3.400485 15 1 0 4.103306 -0.038543 2.109794 16 1 0 1.093091 0.271197 3.328366 17 1 0 1.740001 -0.892037 2.195621 18 1 0 -0.811454 -0.452424 2.050251 19 1 0 0.230019 -0.925044 -0.257733 20 1 0 -1.056383 0.254725 -0.235976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442658 0.000000 3 C 2.537831 1.442242 0.000000 4 C 2.994161 2.562053 1.569101 0.000000 5 C 2.557142 2.897711 2.546495 1.528897 0.000000 6 C 1.556587 2.543506 2.969975 2.541813 1.524547 7 H 2.152833 2.969894 3.394418 2.844543 2.164038 8 H 2.159235 3.415596 3.945166 3.489469 2.172213 9 H 2.883686 3.230421 2.860435 2.162658 1.095840 10 H 3.492714 3.923134 3.487439 2.143594 1.095448 11 H 3.334070 2.919727 2.141711 1.095884 2.145873 12 C 4.406633 3.843341 2.536527 1.524994 2.547679 13 H 5.046258 4.692488 3.493352 2.162565 2.809351 14 H 5.004151 4.166714 2.748010 2.173711 3.497255 15 H 4.599890 4.079930 2.829564 2.174271 2.807746 16 H 3.429826 2.111682 1.090620 2.253188 3.521740 17 H 2.922912 1.976353 1.116078 2.166217 2.848079 18 H 2.182030 1.089858 2.182438 3.530523 3.987304 19 H 1.115881 1.970148 2.927390 3.488683 2.882913 20 H 1.090178 2.110743 3.426466 3.962013 3.528955 6 7 8 9 10 6 C 0.000000 7 H 1.093565 0.000000 8 H 1.090206 1.759734 0.000000 9 H 2.165431 3.068797 2.467884 0.000000 10 H 2.144005 2.445767 2.524696 1.756220 0.000000 11 H 2.782691 2.643895 3.795568 3.055693 2.447072 12 C 3.906535 4.259411 4.710993 2.754851 2.789196 13 H 4.233255 4.461385 4.930142 3.099309 2.605903 14 H 4.710017 4.951732 5.611668 3.764825 3.784808 15 H 4.216201 4.800057 4.878856 2.566659 3.159588 16 H 3.948323 4.195650 4.968813 3.884917 4.355045 17 H 3.442919 4.121897 4.239208 2.720030 3.835371 18 H 3.515359 3.826919 4.317055 4.279395 5.004638 19 H 2.165057 3.044153 2.391559 2.774420 3.865989 20 H 2.247747 2.495598 2.602422 3.912450 4.354627 11 12 13 14 15 11 H 0.000000 12 C 2.143591 0.000000 13 H 2.477331 1.093149 0.000000 14 H 2.491505 1.093149 1.766672 0.000000 15 H 3.064782 1.094295 1.770070 1.772458 0.000000 16 H 2.506256 2.859699 3.843546 2.631398 3.262246 17 H 3.038620 2.677812 3.711551 2.958113 2.514166 18 H 3.774754 4.713090 5.624573 4.857447 4.932516 19 H 4.091116 4.695361 5.387218 5.358118 4.625302 20 H 4.112149 5.425515 6.038230 5.963847 5.675476 16 17 18 19 20 16 H 0.000000 17 H 1.747775 0.000000 18 H 2.405099 2.593128 0.000000 19 H 3.877627 2.880986 2.575815 0.000000 20 H 4.162336 3.879109 2.405593 1.745611 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.940677 0.103427 0.133533 2 6 0 -1.145204 1.294173 -0.041425 3 6 0 0.296351 1.294763 0.003091 4 6 0 1.009238 -0.056759 -0.353645 5 6 0 0.232401 -1.241583 0.221020 6 6 0 -1.233416 -1.242974 -0.198053 7 1 0 -1.321611 -1.400937 -1.276550 8 1 0 -1.784775 -2.044143 0.294574 9 1 0 0.317093 -1.247738 1.313565 10 1 0 0.700399 -2.166507 -0.133242 11 1 0 0.986101 -0.122077 -1.447336 12 6 0 2.464152 -0.018584 0.101740 13 1 0 2.987481 -0.920905 -0.225241 14 1 0 2.987621 0.843197 -0.320501 15 1 0 2.535235 0.037901 1.192262 16 1 0 0.723526 2.174708 -0.479269 17 1 0 0.463859 1.459453 1.094167 18 1 0 -1.660284 2.246243 -0.168089 19 1 0 -2.088875 0.131823 1.239165 20 1 0 -2.942833 0.214204 -0.281075 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3291832 2.2283067 1.5934440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.2454827211 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.940677 0.103427 0.133533 2 C 2 1.9255 1.100 -1.145204 1.294173 -0.041425 3 C 3 1.9255 1.100 0.296351 1.294763 0.003091 4 C 4 1.9255 1.100 1.009238 -0.056759 -0.353645 5 C 5 1.9255 1.100 0.232401 -1.241583 0.221020 6 C 6 1.9255 1.100 -1.233416 -1.242974 -0.198053 7 H 7 1.4430 1.100 -1.321611 -1.400937 -1.276550 8 H 8 1.4430 1.100 -1.784775 -2.044143 0.294574 9 H 9 1.4430 1.100 0.317093 -1.247738 1.313565 10 H 10 1.4430 1.100 0.700399 -2.166507 -0.133242 11 H 11 1.4430 1.100 0.986101 -0.122077 -1.447336 12 C 12 1.9255 1.100 2.464152 -0.018584 0.101740 13 H 13 1.4430 1.100 2.987481 -0.920905 -0.225241 14 H 14 1.4430 1.100 2.987621 0.843197 -0.320501 15 H 15 1.4430 1.100 2.535235 0.037901 1.192262 16 H 16 1.4430 1.100 0.723526 2.174708 -0.479269 17 H 17 1.4430 1.100 0.463859 1.459453 1.094167 18 H 18 1.4430 1.100 -1.660284 2.246243 -0.168089 19 H 19 1.4430 1.100 -2.088875 0.131823 1.239165 20 H 20 1.4430 1.100 -2.942833 0.214204 -0.281075 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.20D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.003119 0.000519 -0.002228 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5947392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 974 109. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1014 80. Error on total polarization charges = 0.00974 SCF Done: E(RB3LYP) = -274.434175254 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0054 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 0.009226393 0.004615078 -0.001505085 2 6 0.000949848 0.003773745 -0.001158800 3 6 0.007082959 0.004829909 -0.007401734 4 6 -0.008090360 -0.003458457 0.004657196 5 6 0.002794803 0.002113545 -0.001072866 6 6 -0.007541244 -0.003206039 0.002876309 7 1 0.000517532 -0.000473562 -0.000553548 8 1 0.000251294 0.000714922 0.000401560 9 1 -0.000511972 0.000157320 0.000283258 10 1 -0.000393348 -0.001671039 0.000151791 11 1 0.000757867 -0.000423511 -0.000327604 12 6 0.001119217 0.000705004 0.000387457 13 1 -0.000553721 -0.000668715 0.000229272 14 1 0.000370170 -0.000250361 -0.000548485 15 1 -0.000303910 0.000432042 0.000284752 16 1 -0.000797478 -0.000866827 0.000453780 17 1 -0.002393216 -0.001806572 0.002182932 18 1 0.001287783 -0.001890722 -0.000779060 19 1 -0.003089962 -0.001787551 0.001098456 20 1 -0.000682656 -0.000838210 0.000340420 ------------------------------------------------------------------- Cartesian Forces: Max 0.009226393 RMS 0.002849379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007501742 RMS 0.001255505 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.38D-03 DEPred=-9.18D-04 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-01 DXNew= 1.2000D+00 1.8591D+00 Trust test= 1.50D+00 RLast= 6.20D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00033 0.00273 0.00374 0.00526 0.01464 Eigenvalues --- 0.01906 0.02865 0.03211 0.03303 0.03832 Eigenvalues --- 0.04442 0.04786 0.05029 0.05424 0.05512 Eigenvalues --- 0.05542 0.05721 0.06131 0.07126 0.07596 Eigenvalues --- 0.08300 0.08363 0.09664 0.10158 0.11352 Eigenvalues --- 0.12727 0.14816 0.15972 0.15978 0.16001 Eigenvalues --- 0.16052 0.17188 0.18779 0.21038 0.25242 Eigenvalues --- 0.27325 0.27844 0.28321 0.28720 0.28860 Eigenvalues --- 0.30699 0.31721 0.31793 0.31927 0.31951 Eigenvalues --- 0.32011 0.32043 0.32091 0.32114 0.32124 Eigenvalues --- 0.32172 0.32198 0.34527 0.55310 RFO step: Lambda=-1.35556460D-03 EMin= 3.30962233D-04 Quartic linear search produced a step of 0.77550. Iteration 1 RMS(Cart)= 0.05251742 RMS(Int)= 0.00720421 Iteration 2 RMS(Cart)= 0.00717666 RMS(Int)= 0.00168856 Iteration 3 RMS(Cart)= 0.00005958 RMS(Int)= 0.00168737 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00168737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72623 -0.00326 -0.00062 -0.00238 -0.00471 2.72152 R2 2.94152 -0.00668 -0.01005 -0.03353 -0.04369 2.89783 R3 2.10871 0.00060 0.00927 0.01138 0.02066 2.12937 R4 2.06014 0.00042 0.00357 0.00743 0.01099 2.07113 R5 2.72544 -0.00273 0.00066 0.00106 0.00008 2.72553 R6 2.05953 -0.00078 0.00067 -0.00101 -0.00034 2.05919 R7 2.96517 -0.00750 -0.00885 -0.03589 -0.04466 2.92051 R8 2.06097 0.00047 0.00334 0.00721 0.01055 2.07152 R9 2.10908 0.00053 0.00941 0.01146 0.02088 2.12996 R10 2.88920 0.00109 -0.00048 0.00555 0.00663 2.89582 R11 2.07092 -0.00071 0.00325 0.00368 0.00693 2.07785 R12 2.88182 0.00068 -0.00090 0.00194 0.00103 2.88286 R13 2.88098 0.00146 0.00051 0.00780 0.00992 2.89089 R14 2.07084 -0.00042 0.00203 0.00281 0.00483 2.07567 R15 2.07010 -0.00148 0.00334 0.00151 0.00486 2.07496 R16 2.06654 -0.00069 0.00293 0.00340 0.00633 2.07287 R17 2.06019 -0.00052 0.00199 0.00306 0.00505 2.06525 R18 2.06575 -0.00087 0.00225 0.00187 0.00412 2.06988 R19 2.06575 -0.00061 0.00251 0.00301 0.00552 2.07127 R20 2.06792 -0.00057 0.00227 0.00266 0.00493 2.07285 A1 2.02368 -0.00013 0.03115 0.02172 0.04566 2.06934 A2 1.74405 -0.00140 -0.03679 -0.04367 -0.08093 1.66312 A3 1.95722 -0.00055 -0.00371 -0.01224 -0.01594 1.94128 A4 1.86860 0.00285 0.00789 0.04001 0.05071 1.91931 A5 2.00927 0.00045 0.01208 0.01629 0.02872 2.03799 A6 1.82570 -0.00135 -0.02215 -0.03400 -0.05879 1.76691 A7 2.15044 0.00166 0.00067 -0.00769 -0.01510 2.13534 A8 2.06523 -0.00084 -0.00136 0.00284 0.00531 2.07054 A9 2.06646 -0.00085 0.00024 0.00453 0.00864 2.07510 A10 2.03392 -0.00025 0.02658 0.01619 0.03621 2.07013 A11 1.95862 -0.00065 -0.00198 -0.01239 -0.01375 1.94487 A12 1.75204 -0.00134 -0.03362 -0.03902 -0.07316 1.67888 A13 2.00033 0.00061 0.01202 0.01659 0.02880 2.02913 A14 1.85581 0.00285 0.00692 0.04068 0.05034 1.90615 A15 1.82816 -0.00132 -0.02065 -0.03189 -0.05492 1.77323 A16 1.92964 -0.00036 0.00350 0.00020 0.00288 1.93252 A17 1.84278 0.00037 -0.00300 0.00510 0.00240 1.84518 A18 1.92197 0.00027 0.00382 0.00739 0.01118 1.93315 A19 1.89463 0.00002 -0.00083 -0.00337 -0.00512 1.88950 A20 1.97351 -0.00002 -0.00469 -0.00734 -0.01054 1.96297 A21 1.89616 -0.00026 0.00120 -0.00134 -0.00035 1.89581 A22 1.96700 -0.00053 0.00334 -0.00044 -0.00028 1.96671 A23 1.91753 -0.00007 0.00077 -0.00425 -0.00214 1.91538 A24 1.89198 0.00053 -0.00246 0.00645 0.00453 1.89652 A25 1.92662 0.00003 0.00241 -0.00298 0.00059 1.92721 A26 1.89768 0.00027 -0.00242 0.00439 0.00267 1.90036 A27 1.85945 -0.00021 -0.00207 -0.00300 -0.00555 1.85390 A28 1.95791 -0.00074 0.00371 -0.00172 0.00005 1.95796 A29 1.87380 0.00047 -0.00180 0.00440 0.00361 1.87741 A30 1.88557 0.00055 0.00492 0.01214 0.01728 1.90285 A31 1.92705 0.00010 -0.00158 -0.00434 -0.00653 1.92053 A32 1.94198 0.00001 -0.00577 -0.00666 -0.01082 1.93115 A33 1.87413 -0.00036 0.00066 -0.00322 -0.00300 1.87113 A34 1.92490 -0.00010 0.00480 0.00589 0.01068 1.93558 A35 1.94040 0.00053 -0.00091 0.00206 0.00114 1.94154 A36 1.93998 -0.00009 0.00040 -0.00055 -0.00015 1.93982 A37 1.88172 -0.00012 -0.00122 -0.00147 -0.00271 1.87901 A38 1.88556 0.00005 -0.00317 -0.00393 -0.00711 1.87846 A39 1.88928 -0.00028 -0.00010 -0.00233 -0.00243 1.88686 D1 -0.42014 -0.00093 0.13358 0.06716 0.20078 -0.21936 D2 2.77167 -0.00015 0.14673 0.07476 0.22261 2.99428 D3 1.58018 0.00154 0.13428 0.09681 0.22785 1.80803 D4 -1.51120 0.00231 0.14743 0.10440 0.24968 -1.26152 D5 -2.77724 -0.00087 0.08824 0.03243 0.12132 -2.65592 D6 0.41458 -0.00009 0.10138 0.04002 0.14315 0.55772 D7 0.65020 0.00018 -0.06868 -0.03655 -0.10814 0.54206 D8 -1.46987 0.00020 -0.06780 -0.03304 -0.10247 -1.57234 D9 2.79701 0.00010 -0.07013 -0.03762 -0.10968 2.68733 D10 -1.27806 0.00016 -0.04466 -0.01956 -0.06533 -1.34339 D11 2.88506 0.00018 -0.04378 -0.01605 -0.05966 2.82539 D12 0.86875 0.00008 -0.04610 -0.02063 -0.06687 0.80188 D13 2.98403 -0.00033 -0.02930 -0.01335 -0.04351 2.94052 D14 0.86396 -0.00032 -0.02842 -0.00984 -0.03784 0.82612 D15 -1.15235 -0.00041 -0.03075 -0.01442 -0.04504 -1.19739 D16 0.43904 0.00093 -0.12773 -0.06092 -0.18782 0.25121 D17 2.79481 0.00087 -0.08471 -0.03155 -0.11631 2.67850 D18 -1.55532 -0.00153 -0.12697 -0.09188 -0.21570 -1.77102 D19 -2.75281 0.00015 -0.14092 -0.06856 -0.20980 -2.96261 D20 -0.39704 0.00010 -0.09789 -0.03920 -0.13829 -0.53533 D21 1.53602 -0.00231 -0.14015 -0.09952 -0.23767 1.29834 D22 -0.67597 -0.00027 0.05426 0.02188 0.07910 -0.59687 D23 1.36992 -0.00021 0.05337 0.02088 0.07586 1.44578 D24 -2.86942 -0.00018 0.05504 0.02584 0.08247 -2.78695 D25 -3.01332 0.00036 0.01669 0.00456 0.02259 -2.99074 D26 -0.96743 0.00041 0.01580 0.00356 0.01935 -0.94808 D27 1.07641 0.00045 0.01746 0.00852 0.02596 1.10237 D28 1.25907 -0.00019 0.03103 0.00848 0.04081 1.29988 D29 -2.97822 -0.00014 0.03014 0.00748 0.03757 -2.94065 D30 -0.93439 -0.00010 0.03181 0.01243 0.04419 -0.89020 D31 0.94052 -0.00009 -0.00797 -0.00235 -0.01015 0.93037 D32 -1.21582 0.00030 -0.01400 0.00498 -0.00913 -1.22495 D33 3.04186 0.00028 -0.01055 0.00726 -0.00387 3.03798 D34 -1.07316 -0.00035 -0.00582 -0.00665 -0.01166 -1.08481 D35 3.05368 0.00004 -0.01185 0.00068 -0.01064 3.04305 D36 1.02818 0.00002 -0.00840 0.00296 -0.00538 1.02280 D37 3.10466 -0.00002 -0.00372 0.00209 -0.00108 3.10358 D38 0.94831 0.00036 -0.00976 0.00942 -0.00006 0.94825 D39 -1.07720 0.00034 -0.00631 0.01170 0.00520 -1.07200 D40 -3.05224 -0.00035 0.00292 -0.01115 -0.00836 -3.06060 D41 -0.96589 -0.00022 0.00395 -0.00780 -0.00397 -0.96985 D42 1.14006 -0.00028 0.00348 -0.00974 -0.00638 1.13367 D43 1.06261 -0.00006 -0.00116 -0.01168 -0.01289 1.04972 D44 -3.13422 0.00007 -0.00013 -0.00833 -0.00849 3.14047 D45 -1.02828 0.00000 -0.00059 -0.01027 -0.01091 -1.03919 D46 -1.04189 0.00010 0.00209 -0.00178 0.00047 -1.04142 D47 1.04446 0.00023 0.00311 0.00158 0.00487 1.04933 D48 -3.13278 0.00017 0.00265 -0.00036 0.00245 -3.13033 D49 -0.93821 0.00030 0.01632 0.01152 0.02728 -0.91094 D50 1.15103 0.00048 0.01542 0.01299 0.02744 1.17847 D51 -3.05288 0.00010 0.01147 0.00184 0.01273 -3.04016 D52 1.21308 -0.00014 0.02147 0.00345 0.02473 1.23780 D53 -2.98086 0.00003 0.02057 0.00493 0.02489 -2.95597 D54 -0.90159 -0.00034 0.01662 -0.00623 0.01018 -0.89141 D55 -3.03627 -0.00022 0.01892 0.00071 0.01992 -3.01635 D56 -0.94703 -0.00004 0.01802 0.00218 0.02008 -0.92694 D57 1.13225 -0.00041 0.01407 -0.00897 0.00537 1.13762 Item Value Threshold Converged? Maximum Force 0.007502 0.000450 NO RMS Force 0.001256 0.000300 NO Maximum Displacement 0.419357 0.001800 NO RMS Displacement 0.056523 0.001200 NO Predicted change in Energy=-1.834573D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026291 0.158588 0.099523 2 6 0 0.090798 -0.138823 1.503773 3 6 0 1.278917 0.168941 2.261297 4 6 0 2.321313 1.129302 1.645185 5 6 0 2.388392 0.953529 0.124374 6 6 0 1.018382 1.077783 -0.544882 7 1 0 0.650587 2.107702 -0.459895 8 1 0 1.087719 0.846144 -1.610679 9 1 0 2.846572 -0.015037 -0.117348 10 1 0 3.056612 1.720588 -0.288843 11 1 0 1.954796 2.143695 1.858934 12 6 0 3.681312 0.951902 2.313175 13 1 0 4.400681 1.686818 1.936139 14 1 0 3.610472 1.082786 3.399095 15 1 0 4.091758 -0.046045 2.116100 16 1 0 1.049687 0.318236 3.322815 17 1 0 1.695700 -0.878289 2.264563 18 1 0 -0.721996 -0.674338 1.993655 19 1 0 0.130330 -0.902812 -0.244871 20 1 0 -1.071687 0.323489 -0.185362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440166 0.000000 3 C 2.525261 1.442286 0.000000 4 C 2.973651 2.569696 1.545470 0.000000 5 C 2.542291 2.893944 2.532381 1.532404 0.000000 6 C 1.533466 2.556858 2.961167 2.548858 1.529794 7 H 2.137792 3.035824 3.399776 2.860062 2.166437 8 H 2.153728 3.415234 3.935399 3.493220 2.171104 9 H 2.886264 3.199632 2.854705 2.166086 1.098398 10 H 3.477781 3.932802 3.474337 2.151917 1.098019 11 H 3.310722 2.968251 2.125643 1.099553 2.147835 12 C 4.390435 3.838828 2.527295 1.525542 2.542143 13 H 5.030579 4.700532 3.486415 2.172384 2.805265 14 H 4.996735 4.180033 2.750608 2.177221 3.497711 15 H 4.589857 4.048609 2.824779 2.176620 2.804920 16 H 3.401886 2.106487 1.096201 2.255948 3.525018 17 H 2.954279 1.923882 1.127125 2.192133 2.900998 18 H 2.183004 1.089677 2.187785 3.554754 3.977270 19 H 1.126813 1.908663 2.957834 3.535846 2.946385 20 H 1.095995 2.101971 3.396375 3.938615 3.530586 6 7 8 9 10 6 C 0.000000 7 H 1.096918 0.000000 8 H 1.092881 1.762644 0.000000 9 H 2.172399 3.073387 2.462770 0.000000 10 H 2.152472 2.442963 2.527537 1.756679 0.000000 11 H 2.791302 2.660681 3.804428 3.059587 2.450706 12 C 3.908392 4.267444 4.704736 2.745760 2.784174 13 H 4.238672 4.470048 4.925685 3.086807 2.599656 14 H 4.719524 4.970229 5.614100 3.762197 3.783443 15 H 4.217754 4.807913 4.869203 2.557291 3.158524 16 H 3.941696 4.203613 4.961804 3.895457 4.363303 17 H 3.489693 4.175054 4.284953 2.782663 3.889233 18 H 3.541612 3.955204 4.310239 4.198296 5.022285 19 H 2.191209 3.062694 2.416790 2.860485 3.930303 20 H 2.250912 2.494997 2.639646 3.933444 4.359524 11 12 13 14 15 11 H 0.000000 12 C 2.146523 0.000000 13 H 2.489388 1.095331 0.000000 14 H 2.497776 1.096071 1.769047 0.000000 15 H 3.070456 1.096906 1.769360 1.775379 0.000000 16 H 2.508878 2.889006 3.876216 2.673569 3.292879 17 H 3.060074 2.700855 3.742268 2.966366 2.540820 18 H 3.889045 4.704877 5.640939 4.881907 4.856127 19 H 4.127453 4.753213 5.449669 5.415946 4.690538 20 H 4.080673 5.406347 6.025467 5.945374 5.665196 16 17 18 19 20 16 H 0.000000 17 H 1.723050 0.000000 18 H 2.427083 2.441360 0.000000 19 H 3.881309 2.957743 2.406171 0.000000 20 H 4.099703 3.886494 2.421995 1.718197 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.928064 0.091914 0.082844 2 6 0 -1.144615 1.297856 0.005430 3 6 0 0.296589 1.279728 -0.047386 4 6 0 1.008985 -0.056094 -0.358109 5 6 0 0.234447 -1.235580 0.239524 6 6 0 -1.235876 -1.250445 -0.182611 7 1 0 -1.316449 -1.457801 -1.256734 8 1 0 -1.779143 -2.041100 0.340949 9 1 0 0.318630 -1.218092 1.334552 10 1 0 0.708116 -2.169893 -0.089631 11 1 0 0.994439 -0.153803 -1.453215 12 6 0 2.460976 -0.015828 0.108129 13 1 0 2.990595 -0.929075 -0.183818 14 1 0 2.995875 0.833773 -0.331681 15 1 0 2.523739 0.069966 1.199872 16 1 0 0.690059 2.168579 -0.554122 17 1 0 0.461291 1.544793 1.035677 18 1 0 -1.657651 2.257926 0.054982 19 1 0 -2.165160 0.192309 1.179846 20 1 0 -2.918994 0.233117 -0.363615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3316275 2.2355512 1.5958991 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5077138765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.928064 0.091914 0.082844 2 C 2 1.9255 1.100 -1.144615 1.297856 0.005430 3 C 3 1.9255 1.100 0.296589 1.279728 -0.047386 4 C 4 1.9255 1.100 1.008985 -0.056094 -0.358109 5 C 5 1.9255 1.100 0.234447 -1.235580 0.239524 6 C 6 1.9255 1.100 -1.235876 -1.250445 -0.182611 7 H 7 1.4430 1.100 -1.316449 -1.457801 -1.256734 8 H 8 1.4430 1.100 -1.779143 -2.041100 0.340949 9 H 9 1.4430 1.100 0.318630 -1.218092 1.334552 10 H 10 1.4430 1.100 0.708116 -2.169893 -0.089631 11 H 11 1.4430 1.100 0.994439 -0.153803 -1.453215 12 C 12 1.9255 1.100 2.460976 -0.015828 0.108129 13 H 13 1.4430 1.100 2.990595 -0.929075 -0.183818 14 H 14 1.4430 1.100 2.995875 0.833773 -0.331681 15 H 15 1.4430 1.100 2.523739 0.069966 1.199872 16 H 16 1.4430 1.100 0.690059 2.168579 -0.554122 17 H 17 1.4430 1.100 0.461291 1.544793 1.035677 18 H 18 1.4430 1.100 -1.657651 2.257926 0.054982 19 H 19 1.4430 1.100 -2.165160 0.192309 1.179846 20 H 20 1.4430 1.100 -2.918994 0.233117 -0.363615 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.01D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.004895 0.000748 -0.000490 Ang= 0.57 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1311 4. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1179 531. Error on total polarization charges = 0.00989 SCF Done: E(RB3LYP) = -274.435068932 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0055 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 0.001488150 -0.010129488 0.000147454 2 6 0.003886180 0.016081872 -0.002223773 3 6 0.002724844 -0.009340648 -0.003005792 4 6 -0.007743537 0.001667179 0.002371606 5 6 0.003856896 0.002444609 -0.002353060 6 6 -0.004091087 0.001820474 0.003055967 7 1 0.001350912 -0.001974722 -0.000965847 8 1 -0.000956962 0.000709106 0.001851790 9 1 -0.001712408 0.001015103 0.000697433 10 1 -0.001847758 -0.002918704 0.001114171 11 1 0.001746984 -0.001904947 -0.000850620 12 6 0.003119468 -0.000132033 0.002676785 13 1 -0.002281215 -0.001206606 0.000261877 14 1 0.000365058 -0.000539509 -0.002202951 15 1 -0.001217727 0.001606056 0.000604390 16 1 0.000224805 0.000390554 -0.001181926 17 1 0.000293733 0.001539792 0.002900644 18 1 0.001816893 -0.000676755 -0.000963460 19 1 -0.002228109 0.001313622 -0.001920898 20 1 0.001204878 0.000235044 -0.000013789 ------------------------------------------------------------------- Cartesian Forces: Max 0.016081872 RMS 0.003440675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006402531 RMS 0.001559006 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -8.94D-04 DEPred=-1.83D-03 R= 4.87D-01 Trust test= 4.87D-01 RLast= 7.56D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.00273 0.00350 0.00522 0.01520 Eigenvalues --- 0.01797 0.02898 0.03157 0.03170 0.03785 Eigenvalues --- 0.04415 0.04784 0.04917 0.05177 0.05417 Eigenvalues --- 0.05433 0.05475 0.05582 0.06388 0.07725 Eigenvalues --- 0.08314 0.08317 0.09945 0.10615 0.12046 Eigenvalues --- 0.13075 0.15053 0.15952 0.15978 0.16001 Eigenvalues --- 0.16071 0.17490 0.19230 0.21501 0.25346 Eigenvalues --- 0.27280 0.27865 0.28330 0.28631 0.28869 Eigenvalues --- 0.29556 0.31727 0.31802 0.31927 0.31951 Eigenvalues --- 0.32008 0.32041 0.32075 0.32113 0.32124 Eigenvalues --- 0.32170 0.32177 0.34521 0.46773 RFO step: Lambda=-8.10204154D-04 EMin= 1.71427764D-03 Quartic linear search produced a step of -0.25005. Iteration 1 RMS(Cart)= 0.01055028 RMS(Int)= 0.00028572 Iteration 2 RMS(Cart)= 0.00014965 RMS(Int)= 0.00025142 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72152 -0.00374 0.00118 -0.00529 -0.00383 2.71769 R2 2.89783 -0.00342 0.01093 -0.00900 0.00194 2.89977 R3 2.12937 -0.00094 -0.00517 0.00146 -0.00370 2.12567 R4 2.07113 -0.00112 -0.00275 -0.00048 -0.00323 2.06790 R5 2.72553 -0.00371 -0.00002 -0.00498 -0.00473 2.72080 R6 2.05919 -0.00145 0.00009 -0.00231 -0.00223 2.05696 R7 2.92051 -0.00517 0.01117 -0.01202 -0.00087 2.91965 R8 2.07152 -0.00114 -0.00264 -0.00071 -0.00335 2.06817 R9 2.12996 -0.00131 -0.00522 0.00070 -0.00452 2.12544 R10 2.89582 0.00075 -0.00166 0.00097 -0.00093 2.89489 R11 2.07785 -0.00250 -0.00173 -0.00263 -0.00436 2.07349 R12 2.88286 0.00058 -0.00026 0.00088 0.00062 2.88347 R13 2.89089 0.00059 -0.00248 0.00076 -0.00199 2.88890 R14 2.07567 -0.00177 -0.00121 -0.00188 -0.00309 2.07259 R15 2.07496 -0.00358 -0.00121 -0.00438 -0.00559 2.06936 R16 2.07287 -0.00239 -0.00158 -0.00262 -0.00421 2.06867 R17 2.06525 -0.00201 -0.00126 -0.00222 -0.00348 2.06177 R18 2.06988 -0.00239 -0.00103 -0.00281 -0.00384 2.06603 R19 2.07127 -0.00226 -0.00138 -0.00251 -0.00389 2.06739 R20 2.07285 -0.00204 -0.00123 -0.00224 -0.00347 2.06938 A1 2.06934 -0.00408 -0.01142 -0.00495 -0.01540 2.05394 A2 1.66312 0.00275 0.02024 0.01275 0.03311 1.69622 A3 1.94128 0.00195 0.00399 -0.00338 0.00028 1.94157 A4 1.91931 0.00113 -0.01268 0.01343 0.00049 1.91980 A5 2.03799 0.00039 -0.00718 -0.00352 -0.01102 2.02697 A6 1.76691 -0.00119 0.01470 -0.00999 0.00515 1.77206 A7 2.13534 0.00640 0.00377 0.01169 0.01678 2.15212 A8 2.07054 -0.00313 -0.00133 -0.00613 -0.00808 2.06246 A9 2.07510 -0.00336 -0.00216 -0.00600 -0.00880 2.06631 A10 2.07013 -0.00315 -0.00905 -0.00381 -0.01202 2.05811 A11 1.94487 0.00132 0.00344 -0.00574 -0.00276 1.94211 A12 1.67888 0.00234 0.01829 0.01329 0.03169 1.71057 A13 2.02913 0.00014 -0.00720 -0.00499 -0.01251 2.01662 A14 1.90615 0.00125 -0.01259 0.01507 0.00218 1.90833 A15 1.77323 -0.00109 0.01373 -0.00868 0.00551 1.77874 A16 1.93252 -0.00003 -0.00072 -0.00160 -0.00218 1.93035 A17 1.84518 0.00100 -0.00060 0.00609 0.00545 1.85062 A18 1.93315 -0.00113 -0.00280 -0.00105 -0.00387 1.92928 A19 1.88950 -0.00064 0.00128 -0.00128 0.00013 1.88963 A20 1.96297 0.00111 0.00264 0.00005 0.00247 1.96544 A21 1.89581 -0.00032 0.00009 -0.00185 -0.00172 1.89409 A22 1.96671 -0.00040 0.00007 -0.00130 -0.00083 1.96588 A23 1.91538 0.00021 0.00054 -0.00128 -0.00092 1.91447 A24 1.89652 0.00014 -0.00113 0.00214 0.00094 1.89745 A25 1.92721 -0.00015 -0.00015 -0.00310 -0.00339 1.92381 A26 1.90036 0.00015 -0.00067 0.00202 0.00126 1.90162 A27 1.85390 0.00008 0.00139 0.00183 0.00328 1.85718 A28 1.95796 0.00023 -0.00001 -0.00106 -0.00075 1.95721 A29 1.87741 0.00094 -0.00090 0.00620 0.00515 1.88256 A30 1.90285 -0.00098 -0.00432 -0.00196 -0.00634 1.89651 A31 1.92053 -0.00063 0.00163 0.00008 0.00176 1.92229 A32 1.93115 0.00074 0.00271 -0.00060 0.00187 1.93302 A33 1.87113 -0.00033 0.00075 -0.00257 -0.00173 1.86940 A34 1.93558 -0.00140 -0.00267 -0.00267 -0.00533 1.93025 A35 1.94154 0.00064 -0.00028 0.00177 0.00149 1.94303 A36 1.93982 -0.00026 0.00004 -0.00074 -0.00070 1.93912 A37 1.87901 0.00043 0.00068 0.00099 0.00167 1.88068 A38 1.87846 0.00085 0.00178 0.00152 0.00329 1.88175 A39 1.88686 -0.00020 0.00061 -0.00078 -0.00018 1.88668 D1 -0.21936 -0.00227 -0.05021 0.02681 -0.02340 -0.24276 D2 2.99428 -0.00070 -0.05566 0.03446 -0.02134 2.97294 D3 1.80803 -0.00064 -0.05698 0.04937 -0.00721 1.80082 D4 -1.26152 0.00093 -0.06243 0.05701 -0.00515 -1.26667 D5 -2.65592 -0.00039 -0.03034 0.04324 0.01276 -2.64316 D6 0.55772 0.00118 -0.03579 0.05088 0.01482 0.57254 D7 0.54206 0.00089 0.02704 -0.01191 0.01544 0.55750 D8 -1.57234 0.00090 0.02562 -0.01550 0.01026 -1.56208 D9 2.68733 0.00129 0.02743 -0.01479 0.01284 2.70018 D10 -1.34339 -0.00109 0.01634 -0.03460 -0.01813 -1.36152 D11 2.82539 -0.00108 0.01492 -0.03818 -0.02331 2.80208 D12 0.80188 -0.00069 0.01672 -0.03747 -0.02073 0.78115 D13 2.94052 -0.00062 0.01088 -0.02923 -0.01817 2.92235 D14 0.82612 -0.00061 0.00946 -0.03281 -0.02335 0.80277 D15 -1.19739 -0.00022 0.01126 -0.03210 -0.02077 -1.21816 D16 0.25121 0.00238 0.04697 -0.02502 0.02181 0.27302 D17 2.67850 0.00044 0.02908 -0.04545 -0.01629 2.66220 D18 -1.77102 0.00055 0.05394 -0.05043 0.00308 -1.76794 D19 -2.96261 0.00082 0.05246 -0.03269 0.01977 -2.94284 D20 -0.53533 -0.00112 0.03458 -0.05311 -0.01833 -0.55365 D21 1.29834 -0.00101 0.05943 -0.05809 0.00104 1.29939 D22 -0.59687 -0.00079 -0.01978 0.00891 -0.01120 -0.60807 D23 1.44578 -0.00100 -0.01897 0.01004 -0.00906 1.43672 D24 -2.78695 -0.00139 -0.02062 0.01079 -0.00998 -2.79694 D25 -2.99074 0.00087 -0.00565 0.03057 0.02465 -2.96609 D26 -0.94808 0.00066 -0.00484 0.03170 0.02678 -0.92130 D27 1.10237 0.00027 -0.00649 0.03245 0.02587 1.12823 D28 1.29988 0.00129 -0.01021 0.03408 0.02371 1.32360 D29 -2.94065 0.00109 -0.00940 0.03521 0.02585 -2.91480 D30 -0.89020 0.00070 -0.01105 0.03596 0.02493 -0.86526 D31 0.93037 0.00064 0.00254 0.00756 0.01011 0.94048 D32 -1.22495 0.00096 0.00228 0.01344 0.01575 -1.20920 D33 3.03798 0.00067 0.00097 0.01075 0.01181 3.04979 D34 -1.08481 -0.00018 0.00292 0.00187 0.00468 -1.08013 D35 3.04305 0.00014 0.00266 0.00775 0.01033 3.05338 D36 1.02280 -0.00015 0.00135 0.00505 0.00638 1.02918 D37 3.10358 -0.00004 0.00027 0.00500 0.00521 3.10879 D38 0.94825 0.00029 0.00001 0.01088 0.01086 0.95911 D39 -1.07200 -0.00001 -0.00130 0.00819 0.00691 -1.06509 D40 -3.06060 -0.00022 0.00209 -0.00735 -0.00523 -3.06584 D41 -0.96985 -0.00018 0.00099 -0.00671 -0.00570 -0.97555 D42 1.13367 -0.00019 0.00160 -0.00701 -0.00539 1.12829 D43 1.04972 -0.00015 0.00322 -0.00449 -0.00127 1.04846 D44 3.14047 -0.00012 0.00212 -0.00385 -0.00173 3.13874 D45 -1.03919 -0.00012 0.00273 -0.00414 -0.00142 -1.04061 D46 -1.04142 0.00017 -0.00012 -0.00168 -0.00182 -1.04323 D47 1.04933 0.00021 -0.00122 -0.00104 -0.00228 1.04705 D48 -3.13033 0.00020 -0.00061 -0.00134 -0.00197 -3.13230 D49 -0.91094 -0.00071 -0.00682 -0.00602 -0.01279 -0.92373 D50 1.17847 0.00021 -0.00686 0.00116 -0.00558 1.17289 D51 -3.04016 -0.00013 -0.00318 -0.00233 -0.00545 -3.04561 D52 1.23780 -0.00084 -0.00618 -0.01092 -0.01708 1.22073 D53 -2.95597 0.00008 -0.00622 -0.00373 -0.00986 -2.96584 D54 -0.89141 -0.00026 -0.00254 -0.00722 -0.00974 -0.90115 D55 -3.01635 -0.00073 -0.00498 -0.00928 -0.01430 -3.03065 D56 -0.92694 0.00018 -0.00502 -0.00209 -0.00709 -0.93403 D57 1.13762 -0.00016 -0.00134 -0.00558 -0.00697 1.13065 Item Value Threshold Converged? Maximum Force 0.006403 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.059489 0.001800 NO RMS Displacement 0.010562 0.001200 NO Predicted change in Energy=-5.528985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025502 0.147960 0.093932 2 6 0 0.100586 -0.136284 1.498053 3 6 0 1.285718 0.157734 2.260936 4 6 0 2.320369 1.126270 1.645718 5 6 0 2.385958 0.950293 0.125364 6 6 0 1.016271 1.078397 -0.541414 7 1 0 0.648128 2.105442 -0.451981 8 1 0 1.082306 0.852731 -1.606815 9 1 0 2.835464 -0.020771 -0.115205 10 1 0 3.055413 1.711964 -0.287969 11 1 0 1.952963 2.137867 1.859332 12 6 0 3.680347 0.952957 2.315566 13 1 0 4.393095 1.689532 1.935107 14 1 0 3.609934 1.085629 3.399220 15 1 0 4.091729 -0.043037 2.120796 16 1 0 1.046942 0.329601 3.315081 17 1 0 1.717019 -0.880695 2.286864 18 1 0 -0.715883 -0.660316 1.991608 19 1 0 0.121600 -0.903966 -0.276351 20 1 0 -1.068401 0.332853 -0.181093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438140 0.000000 3 C 2.532844 1.439783 0.000000 4 C 2.977959 2.557984 1.545011 0.000000 5 C 2.541626 2.878862 2.529693 1.531909 0.000000 6 C 1.534493 2.544278 2.961991 2.546862 1.528739 7 H 2.140919 3.021219 3.400002 2.855785 2.165121 8 H 2.148600 3.403252 3.934959 3.490930 2.170131 9 H 2.873557 3.177341 2.842468 2.163764 1.096765 10 H 3.476204 3.916234 3.470500 2.149993 1.095061 11 H 3.315221 2.955263 2.127775 1.097244 2.145801 12 C 4.395110 3.830072 2.523808 1.525868 2.544098 13 H 5.028953 4.685109 3.479707 2.167303 2.801829 14 H 5.002054 4.174090 2.749302 2.177016 3.497795 15 H 4.593065 4.040510 2.816672 2.175016 2.806797 16 H 3.399842 2.101006 1.094428 2.245678 3.514615 17 H 2.983867 1.946594 1.124734 2.191577 2.910683 18 H 2.175111 1.088498 2.179025 3.539824 3.962113 19 H 1.124854 1.933465 2.986671 3.556795 2.954144 20 H 1.094286 2.099083 3.396476 3.930713 3.522462 6 7 8 9 10 6 C 0.000000 7 H 1.094691 0.000000 8 H 1.091039 1.758249 0.000000 9 H 2.167784 3.068980 2.462006 0.000000 10 H 2.150289 2.444739 2.524042 1.755162 0.000000 11 H 2.786296 2.654395 3.797867 3.055703 2.451059 12 C 3.908371 4.264023 4.705841 2.751476 2.782989 13 H 4.231971 4.460487 4.920038 3.091137 2.594603 14 H 4.717598 4.964279 5.612801 3.764984 3.780893 15 H 4.219409 4.805573 4.873819 2.564838 3.155333 16 H 3.928636 4.183708 4.949745 3.884383 4.350500 17 H 3.511160 4.190563 4.309103 2.785736 3.891393 18 H 3.526993 3.934599 4.297841 4.178486 5.004683 19 H 2.190995 3.060166 2.403971 2.858506 3.930710 20 H 2.243106 2.482322 2.632204 3.920402 4.349622 11 12 13 14 15 11 H 0.000000 12 C 2.143832 0.000000 13 H 2.482134 1.093299 0.000000 14 H 2.494797 1.094014 1.766823 0.000000 15 H 3.065782 1.095068 1.768360 1.772112 0.000000 16 H 2.491968 2.884861 3.866585 2.673498 3.291793 17 H 3.057804 2.686588 3.727087 2.947353 2.523588 18 H 3.869116 4.694085 5.623756 4.872617 4.848799 19 H 4.143402 4.778166 5.464654 5.443968 4.716930 20 H 4.068175 5.400781 6.012222 5.939034 5.662766 16 17 18 19 20 16 H 0.000000 17 H 1.723673 0.000000 18 H 2.416416 2.460642 0.000000 19 H 3.908494 3.019268 2.429893 0.000000 20 H 4.086308 3.914342 2.414804 1.718982 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932083 0.100724 0.089687 2 6 0 -1.133106 1.293333 0.002696 3 6 0 0.306008 1.279577 -0.038988 4 6 0 1.007785 -0.059564 -0.357217 5 6 0 0.226005 -1.233295 0.241048 6 6 0 -1.241706 -1.241575 -0.186502 7 1 0 -1.320656 -1.445336 -1.259161 8 1 0 -1.790745 -2.029580 0.331157 9 1 0 0.302178 -1.208810 1.334890 10 1 0 0.695548 -2.168738 -0.080875 11 1 0 0.992545 -0.157507 -1.449975 12 6 0 2.461177 -0.025708 0.106227 13 1 0 2.979690 -0.942578 -0.186683 14 1 0 3.000026 0.817872 -0.335225 15 1 0 2.525623 0.062159 1.195860 16 1 0 0.696324 2.154372 -0.568288 17 1 0 0.496510 1.553912 1.035012 18 1 0 -1.640696 2.255601 0.037646 19 1 0 -2.189731 0.183284 1.181519 20 1 0 -2.911105 0.244399 -0.377577 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529956 2.2343751 1.5985026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.7705115237 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.932083 0.100724 0.089687 2 C 2 1.9255 1.100 -1.133106 1.293333 0.002696 3 C 3 1.9255 1.100 0.306008 1.279577 -0.038988 4 C 4 1.9255 1.100 1.007785 -0.059564 -0.357217 5 C 5 1.9255 1.100 0.226005 -1.233295 0.241048 6 C 6 1.9255 1.100 -1.241706 -1.241575 -0.186502 7 H 7 1.4430 1.100 -1.320656 -1.445336 -1.259161 8 H 8 1.4430 1.100 -1.790745 -2.029580 0.331157 9 H 9 1.4430 1.100 0.302178 -1.208810 1.334890 10 H 10 1.4430 1.100 0.695548 -2.168738 -0.080875 11 H 11 1.4430 1.100 0.992545 -0.157507 -1.449975 12 C 12 1.9255 1.100 2.461177 -0.025708 0.106227 13 H 13 1.4430 1.100 2.979690 -0.942578 -0.186683 14 H 14 1.4430 1.100 3.000026 0.817872 -0.335225 15 H 15 1.4430 1.100 2.525623 0.062159 1.195860 16 H 16 1.4430 1.100 0.696324 2.154372 -0.568288 17 H 17 1.4430 1.100 0.496510 1.553912 1.035012 18 H 18 1.4430 1.100 -1.640696 2.255601 0.037646 19 H 19 1.4430 1.100 -2.189731 0.183284 1.181519 20 H 20 1.4430 1.100 -2.911105 0.244399 -0.377577 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999997 0.000077 0.000136 0.002365 Ang= 0.27 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1007 93. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1383 1057. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -274.435863917 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0053 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 0.004069671 -0.005252590 -0.000883141 2 6 0.001015684 0.008909258 -0.000948801 3 6 0.004239511 -0.004346817 -0.003957584 4 6 -0.005827867 -0.000213808 0.002384587 5 6 0.002829410 0.001819451 -0.001544869 6 6 -0.003728599 0.000126313 0.002012282 7 1 0.000664874 -0.000885176 -0.000467662 8 1 -0.000240547 0.000778540 0.000545597 9 1 -0.000860564 0.000272319 0.000384342 10 1 -0.000694315 -0.001712068 0.000365334 11 1 0.000913332 -0.000883298 -0.000481231 12 6 0.002052775 0.000384175 0.001207160 13 1 -0.000947804 -0.000591737 0.000127936 14 1 0.000140360 -0.000287498 -0.000972044 15 1 -0.000614487 0.000656871 0.000277127 16 1 -0.000483192 -0.000216513 0.000247887 17 1 -0.000986762 0.001344524 0.002080337 18 1 0.000877592 -0.001123088 -0.000384000 19 1 -0.002120459 0.001381487 -0.000154829 20 1 -0.000298615 -0.000160345 0.000161573 ------------------------------------------------------------------- Cartesian Forces: Max 0.008909258 RMS 0.002176056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003674076 RMS 0.000865461 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -7.95D-04 DEPred=-5.53D-04 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.0182D+00 3.7809D-01 Trust test= 1.44D+00 RLast= 1.26D-01 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00273 0.00354 0.00519 0.01360 Eigenvalues --- 0.01847 0.02938 0.03220 0.03321 0.03778 Eigenvalues --- 0.03967 0.04650 0.04787 0.04958 0.05417 Eigenvalues --- 0.05446 0.05503 0.05624 0.06762 0.07718 Eigenvalues --- 0.08293 0.08331 0.09923 0.10603 0.11761 Eigenvalues --- 0.12902 0.14944 0.15951 0.15977 0.15999 Eigenvalues --- 0.16056 0.17500 0.19185 0.21061 0.24012 Eigenvalues --- 0.27069 0.27486 0.27858 0.28333 0.28809 Eigenvalues --- 0.29267 0.31753 0.31899 0.31906 0.31941 Eigenvalues --- 0.32010 0.32046 0.32100 0.32123 0.32146 Eigenvalues --- 0.32172 0.32742 0.34472 0.36939 RFO step: Lambda=-5.54602517D-04 EMin= 1.68060003D-03 Quartic linear search produced a step of 0.81816. Iteration 1 RMS(Cart)= 0.01871076 RMS(Int)= 0.00041245 Iteration 2 RMS(Cart)= 0.00037499 RMS(Int)= 0.00016645 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71769 -0.00215 -0.00313 -0.00145 -0.00453 2.71316 R2 2.89977 -0.00246 0.00159 -0.01592 -0.01436 2.88541 R3 2.12567 -0.00150 -0.00303 -0.00189 -0.00492 2.12075 R4 2.06790 0.00021 -0.00264 0.00614 0.00349 2.07139 R5 2.72080 -0.00189 -0.00387 0.00080 -0.00299 2.71780 R6 2.05696 -0.00029 -0.00182 0.00044 -0.00139 2.05558 R7 2.91965 -0.00367 -0.00071 -0.02090 -0.02158 2.89807 R8 2.06817 0.00031 -0.00274 0.00637 0.00363 2.07179 R9 2.12544 -0.00157 -0.00370 -0.00192 -0.00562 2.11982 R10 2.89489 0.00102 -0.00076 0.00548 0.00467 2.89956 R11 2.07349 -0.00121 -0.00357 0.00015 -0.00342 2.07007 R12 2.88347 0.00081 0.00050 0.00413 0.00463 2.88811 R13 2.88890 0.00101 -0.00163 0.00595 0.00426 2.89315 R14 2.07259 -0.00068 -0.00252 0.00112 -0.00141 2.07118 R15 2.06936 -0.00175 -0.00457 -0.00141 -0.00598 2.06338 R16 2.06867 -0.00110 -0.00344 0.00031 -0.00314 2.06553 R17 2.06177 -0.00071 -0.00285 0.00169 -0.00115 2.06061 R18 2.06603 -0.00106 -0.00314 0.00008 -0.00306 2.06297 R19 2.06739 -0.00100 -0.00318 0.00042 -0.00276 2.06462 R20 2.06938 -0.00089 -0.00284 0.00046 -0.00238 2.06700 A1 2.05394 -0.00170 -0.01260 0.00086 -0.01207 2.04188 A2 1.69622 0.00092 0.02709 -0.00129 0.02564 1.72186 A3 1.94157 0.00033 0.00023 -0.01401 -0.01444 1.92713 A4 1.91980 0.00129 0.00040 0.03083 0.03135 1.95114 A5 2.02697 0.00044 -0.00902 0.00390 -0.00575 2.02121 A6 1.77206 -0.00098 0.00422 -0.02102 -0.01663 1.75543 A7 2.15212 0.00302 0.01373 -0.00053 0.01338 2.16550 A8 2.06246 -0.00142 -0.00661 0.00042 -0.00630 2.05615 A9 2.06631 -0.00166 -0.00720 -0.00032 -0.00762 2.05868 A10 2.05811 -0.00138 -0.00983 -0.00011 -0.01029 2.04782 A11 1.94211 0.00004 -0.00226 -0.01511 -0.01807 1.92403 A12 1.71057 0.00077 0.02593 0.00027 0.02594 1.73651 A13 2.01662 0.00044 -0.01024 0.00429 -0.00668 2.00994 A14 1.90833 0.00135 0.00178 0.03193 0.03372 1.94205 A15 1.77874 -0.00100 0.00450 -0.02147 -0.01670 1.76204 A16 1.93035 0.00005 -0.00178 -0.00065 -0.00234 1.92800 A17 1.85062 0.00046 0.00446 0.00606 0.01053 1.86116 A18 1.92928 -0.00032 -0.00316 0.00574 0.00250 1.93178 A19 1.88963 -0.00029 0.00010 -0.00426 -0.00425 1.88538 A20 1.96544 0.00031 0.00202 -0.00302 -0.00097 1.96446 A21 1.89409 -0.00021 -0.00141 -0.00363 -0.00503 1.88906 A22 1.96588 -0.00054 -0.00068 -0.00752 -0.00853 1.95735 A23 1.91447 0.00014 -0.00075 -0.00201 -0.00272 1.91175 A24 1.89745 0.00029 0.00077 0.00711 0.00794 1.90539 A25 1.92381 0.00002 -0.00278 -0.00298 -0.00570 1.91812 A26 1.90162 0.00020 0.00103 0.00573 0.00685 1.90847 A27 1.85718 -0.00008 0.00268 0.00034 0.00300 1.86018 A28 1.95721 -0.00005 -0.00062 -0.00381 -0.00439 1.95282 A29 1.88256 0.00047 0.00422 0.00532 0.00957 1.89213 A30 1.89651 -0.00011 -0.00518 0.00955 0.00431 1.90083 A31 1.92229 -0.00025 0.00144 -0.00344 -0.00209 1.92020 A32 1.93302 0.00023 0.00153 -0.00224 -0.00065 1.93237 A33 1.86940 -0.00029 -0.00141 -0.00514 -0.00657 1.86283 A34 1.93025 -0.00049 -0.00436 0.00252 -0.00184 1.92840 A35 1.94303 0.00025 0.00122 0.00025 0.00147 1.94450 A36 1.93912 -0.00023 -0.00057 -0.00200 -0.00257 1.93655 A37 1.88068 0.00019 0.00137 0.00066 0.00203 1.88272 A38 1.88175 0.00038 0.00269 -0.00001 0.00267 1.88442 A39 1.88668 -0.00007 -0.00014 -0.00144 -0.00158 1.88510 D1 -0.24276 -0.00134 -0.01914 0.00167 -0.01740 -0.26016 D2 2.97294 -0.00033 -0.01746 0.00859 -0.00870 2.96424 D3 1.80082 0.00011 -0.00590 0.03822 0.03221 1.83303 D4 -1.26667 0.00112 -0.00421 0.04513 0.04090 -1.22576 D5 -2.64316 -0.00049 0.01044 0.01123 0.02145 -2.62171 D6 0.57254 0.00052 0.01212 0.01814 0.03014 0.60268 D7 0.55750 0.00059 0.01264 0.00736 0.01977 0.57728 D8 -1.56208 0.00062 0.00840 0.01046 0.01870 -1.54338 D9 2.70018 0.00077 0.01051 0.00871 0.01906 2.71923 D10 -1.36152 -0.00048 -0.01484 -0.01277 -0.02776 -1.38929 D11 2.80208 -0.00045 -0.01907 -0.00968 -0.02884 2.77324 D12 0.78115 -0.00030 -0.01696 -0.01143 -0.02848 0.75267 D13 2.92235 -0.00040 -0.01487 -0.01013 -0.02495 2.89740 D14 0.80277 -0.00038 -0.01911 -0.00704 -0.02602 0.77675 D15 -1.21816 -0.00023 -0.01699 -0.00879 -0.02566 -1.24383 D16 0.27302 0.00138 0.01784 -0.00353 0.01427 0.28729 D17 2.66220 0.00058 -0.01333 -0.01478 -0.02782 2.63438 D18 -1.76794 -0.00017 0.00252 -0.04228 -0.03972 -1.80766 D19 -2.94284 0.00038 0.01618 -0.01043 0.00562 -2.93722 D20 -0.55365 -0.00043 -0.01499 -0.02168 -0.03648 -0.59013 D21 1.29939 -0.00118 0.00085 -0.04919 -0.04837 1.25102 D22 -0.60807 -0.00056 -0.00916 -0.00433 -0.01331 -0.62139 D23 1.43672 -0.00062 -0.00742 -0.00627 -0.01356 1.42315 D24 -2.79694 -0.00076 -0.00817 -0.00413 -0.01217 -2.80911 D25 -2.96609 0.00049 0.02016 0.01555 0.03565 -2.93044 D26 -0.92130 0.00043 0.02191 0.01361 0.03540 -0.88590 D27 1.12823 0.00029 0.02116 0.01575 0.03679 1.16502 D28 1.32360 0.00056 0.01940 0.01826 0.03784 1.36144 D29 -2.91480 0.00051 0.02115 0.01632 0.03759 -2.87721 D30 -0.86526 0.00036 0.02040 0.01846 0.03898 -0.82628 D31 0.94048 0.00026 0.00827 0.01118 0.01954 0.96001 D32 -1.20920 0.00050 0.01289 0.02176 0.03467 -1.17453 D33 3.04979 0.00036 0.00966 0.01845 0.02810 3.07789 D34 -1.08013 -0.00015 0.00383 0.00671 0.01063 -1.06950 D35 3.05338 0.00009 0.00845 0.01729 0.02576 3.07914 D36 1.02918 -0.00005 0.00522 0.01399 0.01919 1.04837 D37 3.10879 0.00011 0.00426 0.01598 0.02032 3.12911 D38 0.95911 0.00035 0.00888 0.02656 0.03545 0.99456 D39 -1.06509 0.00021 0.00565 0.02326 0.02888 -1.03620 D40 -3.06584 -0.00012 -0.00428 -0.00641 -0.01065 -3.07648 D41 -0.97555 -0.00005 -0.00466 -0.00373 -0.00835 -0.98390 D42 1.12829 -0.00012 -0.00441 -0.00675 -0.01112 1.11717 D43 1.04846 -0.00017 -0.00104 -0.00769 -0.00876 1.03969 D44 3.13874 -0.00010 -0.00142 -0.00501 -0.00647 3.13228 D45 -1.04061 -0.00017 -0.00116 -0.00803 -0.00923 -1.04984 D46 -1.04323 0.00013 -0.00149 0.00197 0.00049 -1.04274 D47 1.04705 0.00021 -0.00187 0.00465 0.00279 1.04984 D48 -3.13230 0.00013 -0.00161 0.00163 0.00002 -3.13227 D49 -0.92373 -0.00019 -0.01046 -0.01144 -0.02201 -0.94573 D50 1.17289 0.00019 -0.00456 -0.00957 -0.01423 1.15867 D51 -3.04561 -0.00018 -0.00446 -0.01948 -0.02404 -3.06965 D52 1.22073 -0.00038 -0.01397 -0.02156 -0.03554 1.18519 D53 -2.96584 0.00001 -0.00807 -0.01969 -0.02776 -2.99360 D54 -0.90115 -0.00037 -0.00797 -0.02959 -0.03757 -0.93873 D55 -3.03065 -0.00035 -0.01170 -0.01950 -0.03119 -3.06184 D56 -0.93403 0.00004 -0.00580 -0.01763 -0.02341 -0.95744 D57 1.13065 -0.00033 -0.00570 -0.02753 -0.03322 1.09743 Item Value Threshold Converged? Maximum Force 0.003674 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.086706 0.001800 NO RMS Displacement 0.018718 0.001200 NO Predicted change in Energy=-4.976580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016732 0.141119 0.083956 2 6 0 0.118074 -0.139478 1.485544 3 6 0 1.299646 0.145511 2.254363 4 6 0 2.317233 1.118831 1.646856 5 6 0 2.386687 0.941283 0.124367 6 6 0 1.012906 1.082571 -0.536466 7 1 0 0.650571 2.108370 -0.430792 8 1 0 1.076838 0.880842 -1.606164 9 1 0 2.814778 -0.039829 -0.111046 10 1 0 3.067139 1.686369 -0.292847 11 1 0 1.947274 2.128923 1.853784 12 6 0 3.681276 0.962266 2.318149 13 1 0 4.385295 1.700718 1.929813 14 1 0 3.611927 1.101415 3.399581 15 1 0 4.097536 -0.031798 2.131120 16 1 0 1.033789 0.341523 3.299770 17 1 0 1.723651 -0.890068 2.332747 18 1 0 -0.695790 -0.667022 1.978043 19 1 0 0.085807 -0.905298 -0.308401 20 1 0 -1.063850 0.347910 -0.165628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435742 0.000000 3 C 2.538413 1.438198 0.000000 4 C 2.974217 2.538831 1.533591 0.000000 5 C 2.533440 2.857875 2.520277 1.534379 0.000000 6 C 1.526896 2.526391 2.957876 2.543516 1.530991 7 H 2.140172 3.001452 3.388831 2.841403 2.164346 8 H 2.144665 3.393956 3.936245 3.489606 2.171196 9 H 2.843979 3.135481 2.815162 2.163392 1.096021 10 H 3.469875 3.897868 3.462160 2.155668 1.091895 11 H 3.307714 2.937212 2.124572 1.095433 2.143468 12 C 4.397859 3.821450 2.518595 1.528320 2.547368 13 H 5.021691 4.668284 3.470625 2.166919 2.798359 14 H 5.008263 4.172572 2.751712 2.179124 3.500554 15 H 4.598694 4.032925 2.806211 2.174383 2.810863 16 H 3.388985 2.088376 1.096346 2.232389 3.503317 17 H 3.024788 1.964439 1.121762 2.204193 2.944556 18 H 2.168359 1.087765 2.172171 3.518134 3.940105 19 H 1.122250 1.950835 3.024130 3.591571 2.981811 20 H 1.096135 2.088267 3.388722 3.912945 3.513174 6 7 8 9 10 6 C 0.000000 7 H 1.093032 0.000000 8 H 1.090429 1.752150 0.000000 9 H 2.165065 3.066071 2.470515 0.000000 10 H 2.154946 2.457013 2.516937 1.753994 0.000000 11 H 2.771495 2.627003 3.779762 3.052311 2.461295 12 C 3.909411 4.249165 4.710622 2.766948 2.778271 13 H 4.223463 4.436981 4.911335 3.108236 2.584175 14 H 4.716749 4.945234 5.615408 3.776557 3.777960 15 H 4.227620 4.798467 4.891300 2.583184 3.144747 16 H 3.907210 4.145564 4.935677 3.866654 4.341660 17 H 3.553709 4.216549 4.366865 2.808129 3.916214 18 H 3.507631 3.913819 4.287730 4.133008 4.985481 19 H 2.205255 3.068572 2.420047 2.869715 3.950356 20 H 2.233868 2.471593 2.634712 3.898343 4.344275 11 12 13 14 15 11 H 0.000000 12 C 2.140908 0.000000 13 H 2.476507 1.091677 0.000000 14 H 2.493257 1.092550 1.765639 0.000000 15 H 3.060924 1.093808 1.767751 1.768893 0.000000 16 H 2.473889 2.891036 3.867401 2.689645 3.300251 17 H 3.064918 2.695117 3.736159 2.944440 2.532314 18 H 3.849485 4.682837 5.605885 4.868733 4.837657 19 H 4.164924 4.828453 5.503319 5.496321 4.775797 20 H 4.039418 5.390993 5.992841 5.928016 5.662079 16 17 18 19 20 16 H 0.000000 17 H 1.711099 0.000000 18 H 2.399077 2.455456 0.000000 19 H 3.933463 3.107801 2.428064 0.000000 20 H 4.050817 3.942669 2.400183 1.706642 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.932228 0.104028 0.093314 2 6 0 -1.120564 1.284886 0.003137 3 6 0 0.317203 1.273781 -0.030283 4 6 0 1.003738 -0.058959 -0.353352 5 6 0 0.216540 -1.228602 0.252102 6 6 0 -1.248182 -1.230610 -0.193454 7 1 0 -1.312586 -1.427981 -1.266587 8 1 0 -1.802168 -2.026113 0.305856 9 1 0 0.273775 -1.181848 1.345629 10 1 0 0.686176 -2.168632 -0.044580 11 1 0 0.984407 -0.165561 -1.443414 12 6 0 2.463335 -0.037953 0.099302 13 1 0 2.966740 -0.962154 -0.190862 14 1 0 3.008204 0.795840 -0.349667 15 1 0 2.534386 0.057981 1.186576 16 1 0 0.690210 2.138407 -0.591766 17 1 0 0.529275 1.595969 1.023078 18 1 0 -1.622386 2.249392 0.036844 19 1 0 -2.239496 0.192040 1.169086 20 1 0 -2.895580 0.263238 -0.404798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3877910 2.2338475 1.6033200 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.2094700370 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.932228 0.104028 0.093314 2 C 2 1.9255 1.100 -1.120564 1.284886 0.003137 3 C 3 1.9255 1.100 0.317203 1.273781 -0.030283 4 C 4 1.9255 1.100 1.003738 -0.058959 -0.353352 5 C 5 1.9255 1.100 0.216540 -1.228602 0.252102 6 C 6 1.9255 1.100 -1.248182 -1.230610 -0.193454 7 H 7 1.4430 1.100 -1.312586 -1.427981 -1.266587 8 H 8 1.4430 1.100 -1.802168 -2.026113 0.305856 9 H 9 1.4430 1.100 0.273775 -1.181848 1.345629 10 H 10 1.4430 1.100 0.686176 -2.168632 -0.044580 11 H 11 1.4430 1.100 0.984407 -0.165561 -1.443414 12 C 12 1.9255 1.100 2.463335 -0.037953 0.099302 13 H 13 1.4430 1.100 2.966740 -0.962154 -0.190862 14 H 14 1.4430 1.100 3.008204 0.795840 -0.349667 15 H 15 1.4430 1.100 2.534386 0.057981 1.186576 16 H 16 1.4430 1.100 0.690210 2.138407 -0.591766 17 H 17 1.4430 1.100 0.529275 1.595969 1.023078 18 H 18 1.4430 1.100 -1.622386 2.249392 0.036844 19 H 19 1.4430 1.100 -2.239496 0.192040 1.169086 20 H 20 1.4430 1.100 -2.895580 0.263238 -0.404798 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.04D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.001015 0.000388 0.002380 Ang= 0.30 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1389. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 991 936. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1017 81. Error on total polarization charges = 0.00990 SCF Done: E(RB3LYP) = -274.436376942 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0051 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 -0.000325605 -0.001785412 0.000286160 2 6 -0.000553518 0.001762052 0.000266970 3 6 -0.000353080 -0.001548291 -0.000187014 4 6 0.000959783 0.000271738 -0.000178352 5 6 0.000369873 0.000173336 -0.000243361 6 6 0.000873849 -0.000054503 -0.001137463 7 1 -0.000209492 -0.000187322 0.000239754 8 1 0.000007226 0.000311341 0.000021265 9 1 -0.000117674 -0.000025084 0.000096529 10 1 0.000060837 -0.000173885 -0.000026111 11 1 -0.000129354 -0.000252910 0.000045817 12 6 0.000577797 0.000106342 0.000030639 13 1 -0.000124728 -0.000043551 -0.000041206 14 1 -0.000115579 -0.000019052 -0.000069779 15 1 -0.000069036 0.000028372 0.000006175 16 1 -0.000313530 0.000020725 0.000324305 17 1 -0.000422627 0.001218296 0.000200533 18 1 0.000332045 -0.001347026 -0.000072245 19 1 -0.000202452 0.001361565 0.000299558 20 1 -0.000244737 0.000183270 0.000137827 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785412 RMS 0.000569016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001378292 RMS 0.000269408 Search for a local minimum. Step number 9 out of a maximum of 120 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 9 DE= -5.13D-04 DEPred=-4.98D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.0182D+00 6.3988D-01 Trust test= 1.03D+00 RLast= 2.13D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00145 0.00273 0.00358 0.00501 0.01623 Eigenvalues --- 0.01895 0.02822 0.03266 0.03278 0.03763 Eigenvalues --- 0.04198 0.04607 0.04791 0.04898 0.05411 Eigenvalues --- 0.05426 0.05515 0.05658 0.06719 0.07663 Eigenvalues --- 0.08203 0.08303 0.09981 0.10490 0.11444 Eigenvalues --- 0.12724 0.14847 0.15933 0.15969 0.16002 Eigenvalues --- 0.16048 0.17431 0.19118 0.20620 0.24846 Eigenvalues --- 0.27095 0.27450 0.27834 0.28327 0.28793 Eigenvalues --- 0.29621 0.31732 0.31835 0.31906 0.31942 Eigenvalues --- 0.32010 0.32046 0.32097 0.32124 0.32145 Eigenvalues --- 0.32172 0.32750 0.34354 0.37872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-3.96273676D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.10811 -1.10811 Iteration 1 RMS(Cart)= 0.03903169 RMS(Int)= 0.00129993 Iteration 2 RMS(Cart)= 0.00147185 RMS(Int)= 0.00018618 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00018618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71316 -0.00008 -0.00502 -0.00044 -0.00545 2.70771 R2 2.88541 0.00097 -0.01591 0.02441 0.00852 2.89393 R3 2.12075 -0.00138 -0.00545 -0.00368 -0.00914 2.11161 R4 2.07139 0.00023 0.00387 -0.00586 -0.00199 2.06940 R5 2.71780 -0.00014 -0.00332 -0.00295 -0.00627 2.71153 R6 2.05558 0.00037 -0.00154 0.00162 0.00008 2.05566 R7 2.89807 0.00102 -0.02391 0.03025 0.00632 2.90439 R8 2.07179 0.00038 0.00402 -0.00548 -0.00146 2.07033 R9 2.11982 -0.00126 -0.00622 -0.00304 -0.00926 2.11056 R10 2.89956 0.00035 0.00517 -0.00543 -0.00027 2.89929 R11 2.07007 -0.00017 -0.00379 -0.00155 -0.00534 2.06473 R12 2.88811 0.00018 0.00513 -0.00400 0.00114 2.88924 R13 2.89315 0.00034 0.00472 -0.00649 -0.00178 2.89138 R14 2.07118 -0.00005 -0.00156 -0.00195 -0.00351 2.06767 R15 2.06338 -0.00007 -0.00663 0.00084 -0.00579 2.05759 R16 2.06553 -0.00008 -0.00348 -0.00134 -0.00481 2.06072 R17 2.06061 -0.00008 -0.00128 -0.00281 -0.00408 2.05653 R18 2.06297 -0.00009 -0.00340 -0.00089 -0.00428 2.05869 R19 2.06462 -0.00006 -0.00306 -0.00138 -0.00444 2.06018 R20 2.06700 -0.00007 -0.00264 -0.00136 -0.00400 2.06300 A1 2.04188 0.00011 -0.01337 0.00607 -0.00823 2.03365 A2 1.72186 0.00016 0.02841 -0.00261 0.02597 1.74783 A3 1.92713 -0.00022 -0.01600 0.01595 -0.00040 1.92673 A4 1.95114 -0.00030 0.03474 -0.03938 -0.00457 1.94658 A5 2.02121 0.00018 -0.00637 0.00004 -0.00662 2.01459 A6 1.75543 0.00003 -0.01843 0.01813 -0.00020 1.75523 A7 2.16550 -0.00002 0.01483 0.00586 0.02005 2.18555 A8 2.05615 0.00010 -0.00698 -0.00346 -0.01046 2.04569 A9 2.05868 -0.00011 -0.00845 -0.00457 -0.01304 2.04564 A10 2.04782 0.00013 -0.01140 0.00814 -0.00432 2.04350 A11 1.92403 -0.00029 -0.02003 0.01687 -0.00350 1.92054 A12 1.73651 0.00012 0.02874 -0.00431 0.02452 1.76103 A13 2.00994 0.00028 -0.00741 0.00089 -0.00680 2.00314 A14 1.94205 -0.00022 0.03737 -0.04050 -0.00321 1.93884 A15 1.76204 -0.00007 -0.01851 0.01627 -0.00204 1.76000 A16 1.92800 -0.00001 -0.00259 0.00057 -0.00235 1.92565 A17 1.86116 -0.00017 0.01167 -0.01130 0.00039 1.86155 A18 1.93178 0.00024 0.00277 -0.00190 0.00109 1.93287 A19 1.88538 0.00004 -0.00471 0.00265 -0.00192 1.88346 A20 1.96446 -0.00010 -0.00108 0.00527 0.00422 1.96869 A21 1.88906 -0.00000 -0.00558 0.00398 -0.00171 1.88735 A22 1.95735 -0.00016 -0.00945 0.00465 -0.00486 1.95249 A23 1.91175 0.00004 -0.00301 0.00255 -0.00066 1.91109 A24 1.90539 0.00003 0.00880 -0.00718 0.00173 1.90712 A25 1.91812 0.00005 -0.00631 0.00401 -0.00244 1.91567 A26 1.90847 0.00007 0.00759 -0.00483 0.00286 1.91133 A27 1.86018 -0.00003 0.00332 0.00049 0.00382 1.86400 A28 1.95282 0.00001 -0.00486 0.00280 -0.00246 1.95036 A29 1.89213 -0.00025 0.01060 -0.01169 -0.00106 1.89107 A30 1.90083 0.00016 0.00478 -0.00526 -0.00026 1.90057 A31 1.92020 0.00008 -0.00231 0.00196 -0.00014 1.92006 A32 1.93237 0.00001 -0.00072 0.00636 0.00568 1.93805 A33 1.86283 -0.00001 -0.00728 0.00551 -0.00187 1.86096 A34 1.92840 -0.00011 -0.00204 -0.00323 -0.00527 1.92313 A35 1.94450 -0.00016 0.00163 -0.00258 -0.00095 1.94355 A36 1.93655 0.00000 -0.00285 0.00183 -0.00103 1.93552 A37 1.88272 0.00013 0.00225 0.00058 0.00283 1.88555 A38 1.88442 0.00008 0.00296 0.00112 0.00408 1.88850 A39 1.88510 0.00007 -0.00175 0.00247 0.00072 1.88581 D1 -0.26016 0.00014 -0.01928 0.09777 0.07865 -0.18151 D2 2.96424 0.00054 -0.00965 0.12963 0.12006 3.08430 D3 1.83303 -0.00006 0.03569 0.05095 0.08673 1.91975 D4 -1.22576 0.00034 0.04533 0.08282 0.12814 -1.09762 D5 -2.62171 -0.00001 0.02376 0.07381 0.09756 -2.52415 D6 0.60268 0.00039 0.03340 0.10567 0.13897 0.74166 D7 0.57728 -0.00005 0.02191 -0.04781 -0.02575 0.55153 D8 -1.54338 0.00002 0.02072 -0.04415 -0.02330 -1.56668 D9 2.71923 0.00008 0.02112 -0.04155 -0.02038 2.69885 D10 -1.38929 -0.00011 -0.03077 -0.02004 -0.05074 -1.44003 D11 2.77324 -0.00004 -0.03195 -0.01639 -0.04829 2.72495 D12 0.75267 0.00002 -0.03156 -0.01378 -0.04537 0.70730 D13 2.89740 -0.00006 -0.02764 -0.01542 -0.04295 2.85445 D14 0.77675 0.00001 -0.02883 -0.01177 -0.04050 0.73624 D15 -1.24383 0.00007 -0.02844 -0.00916 -0.03758 -1.28141 D16 0.28729 -0.00013 0.01582 -0.09886 -0.08331 0.20398 D17 2.63438 0.00011 -0.03083 -0.07083 -0.10165 2.53273 D18 -1.80766 -0.00000 -0.04401 -0.05012 -0.09434 -1.90200 D19 -2.93722 -0.00052 0.00623 -0.13071 -0.12461 -3.06183 D20 -0.59013 -0.00029 -0.04042 -0.10269 -0.14295 -0.73308 D21 1.25102 -0.00040 -0.05360 -0.08197 -0.13564 1.11538 D22 -0.62139 0.00002 -0.01475 0.04970 0.03482 -0.58657 D23 1.42315 -0.00003 -0.01503 0.04669 0.03152 1.45468 D24 -2.80911 -0.00001 -0.01349 0.04386 0.03029 -2.77882 D25 -2.93044 0.00003 0.03950 0.01308 0.05249 -2.87795 D26 -0.88590 -0.00002 0.03923 0.01007 0.04919 -0.83671 D27 1.16502 0.00000 0.04077 0.00724 0.04796 1.21298 D28 1.36144 0.00010 0.04193 0.01965 0.06155 1.42298 D29 -2.87721 0.00005 0.04165 0.01664 0.05825 -2.81896 D30 -0.82628 0.00007 0.04319 0.01381 0.05701 -0.76927 D31 0.96001 -0.00011 0.02165 -0.00534 0.01612 0.97614 D32 -1.17453 -0.00009 0.03842 -0.01540 0.02295 -1.15157 D33 3.07789 -0.00010 0.03114 -0.01334 0.01774 3.09563 D34 -1.06950 0.00008 0.01178 0.00637 0.01804 -1.05146 D35 3.07914 0.00009 0.02855 -0.00369 0.02487 3.10401 D36 1.04837 0.00009 0.02127 -0.00163 0.01966 1.06803 D37 3.12911 0.00012 0.02252 -0.00353 0.01887 -3.13520 D38 0.99456 0.00013 0.03929 -0.01358 0.02570 1.02027 D39 -1.03620 0.00013 0.03201 -0.01152 0.02049 -1.01571 D40 -3.07648 0.00007 -0.01180 0.01029 -0.00161 -3.07810 D41 -0.98390 0.00005 -0.00926 0.00718 -0.00218 -0.98608 D42 1.11717 0.00004 -0.01232 0.00981 -0.00261 1.11456 D43 1.03969 -0.00002 -0.00971 0.00710 -0.00248 1.03721 D44 3.13228 -0.00003 -0.00717 0.00398 -0.00305 3.12923 D45 -1.04984 -0.00004 -0.01023 0.00662 -0.00348 -1.05332 D46 -1.04274 -0.00001 0.00054 -0.00205 -0.00154 -1.04428 D47 1.04984 -0.00002 0.00309 -0.00516 -0.00210 1.04773 D48 -3.13227 -0.00003 0.00003 -0.00253 -0.00253 -3.13481 D49 -0.94573 0.00010 -0.02439 0.00314 -0.02106 -0.96679 D50 1.15867 -0.00017 -0.01577 -0.00844 -0.02411 1.13455 D51 -3.06965 -0.00012 -0.02664 0.00345 -0.02302 -3.09267 D52 1.18519 0.00008 -0.03938 0.01241 -0.02689 1.15829 D53 -2.99360 -0.00018 -0.03076 0.00082 -0.02995 -3.02355 D54 -0.93873 -0.00014 -0.04163 0.01271 -0.02886 -0.96758 D55 -3.06184 0.00011 -0.03456 0.01249 -0.02201 -3.08385 D56 -0.95744 -0.00015 -0.02594 0.00091 -0.02507 -0.98251 D57 1.09743 -0.00010 -0.03681 0.01279 -0.02398 1.07345 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.228357 0.001800 NO RMS Displacement 0.038899 0.001200 NO Predicted change in Energy=-2.349939D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025416 0.148991 0.083268 2 6 0 0.139771 -0.165428 1.471410 3 6 0 1.296119 0.151190 2.259758 4 6 0 2.319922 1.117734 1.643488 5 6 0 2.386806 0.925010 0.122874 6 6 0 1.014387 1.089105 -0.533326 7 1 0 0.663735 2.114709 -0.413587 8 1 0 1.068215 0.901442 -1.603939 9 1 0 2.788087 -0.067737 -0.102123 10 1 0 3.081348 1.648629 -0.300848 11 1 0 1.953311 2.128382 1.838365 12 6 0 3.682596 0.967012 2.320250 13 1 0 4.383475 1.699521 1.921482 14 1 0 3.610212 1.120572 3.397150 15 1 0 4.095108 -0.028881 2.147566 16 1 0 0.996504 0.392652 3.285530 17 1 0 1.738177 -0.864331 2.403581 18 1 0 -0.622711 -0.787863 1.934578 19 1 0 0.034530 -0.875414 -0.359022 20 1 0 -1.070120 0.398864 -0.129707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432859 0.000000 3 C 2.546286 1.434880 0.000000 4 C 2.978819 2.535582 1.536935 0.000000 5 C 2.534283 2.838445 2.520847 1.534237 0.000000 6 C 1.531403 2.521463 2.959794 2.538457 1.530052 7 H 2.141458 3.004459 3.376698 2.822848 2.161515 8 H 2.146830 3.384966 3.942458 3.487023 2.172813 9 H 2.827921 3.082065 2.802209 2.161406 1.094165 10 H 3.471087 3.883887 3.462090 2.154544 1.088831 11 H 3.303592 2.947057 2.125737 1.092607 2.139844 12 C 4.407108 3.815044 2.522795 1.528923 2.551333 13 H 5.022101 4.657212 3.470378 2.161945 2.796703 14 H 5.014338 4.172078 2.754703 2.177198 3.500837 15 H 4.612124 4.015037 2.807018 2.172580 2.815597 16 H 3.370189 2.082420 1.095573 2.230130 3.495531 17 H 3.085601 1.977956 1.116863 2.201079 2.970537 18 H 2.159121 1.087809 2.160896 3.517829 3.908119 19 H 1.117415 1.966122 3.082780 3.633964 3.001158 20 H 1.095080 2.084668 3.371940 3.892734 3.505847 6 7 8 9 10 6 C 0.000000 7 H 1.090485 0.000000 8 H 1.088267 1.747157 0.000000 9 H 2.161072 3.061527 2.480467 0.000000 10 H 2.153936 2.464709 2.511779 1.752543 0.000000 11 H 2.754377 2.595088 3.760084 3.047176 2.465535 12 C 3.908599 4.231382 4.715776 2.781860 2.774213 13 H 4.213009 4.411507 4.904739 3.124651 2.576213 14 H 4.710409 4.918512 5.614326 3.785879 3.772762 15 H 4.234138 4.788403 4.909315 2.602098 3.136317 16 H 3.881885 4.093858 4.916392 3.859782 4.334300 17 H 3.600724 4.238577 4.430239 2.831153 3.928487 18 H 3.506230 3.948891 4.270139 4.037359 4.965246 19 H 2.202234 3.056093 2.403235 2.881044 3.956927 20 H 2.232601 2.455801 2.645453 3.886417 4.338880 11 12 13 14 15 11 H 0.000000 12 C 2.138087 0.000000 13 H 2.469114 1.089411 0.000000 14 H 2.488134 1.090199 1.763722 0.000000 15 H 3.055598 1.091691 1.766818 1.765737 0.000000 16 H 2.454083 2.911485 3.878158 2.715474 3.327762 17 H 3.053208 2.672364 3.715287 2.903711 2.513691 18 H 3.892252 4.665190 5.590094 4.868150 4.783224 19 H 4.187244 4.886861 5.544755 5.556824 4.846431 20 H 4.000709 5.377117 5.969990 5.904668 5.661141 16 17 18 19 20 16 H 0.000000 17 H 1.705262 0.000000 18 H 2.416721 2.408236 0.000000 19 H 3.976951 3.245691 2.387515 0.000000 20 H 3.991844 3.987448 2.422761 1.701946 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.938597 0.111163 0.077001 2 6 0 -1.110967 1.279739 0.026571 3 6 0 0.322021 1.276407 -0.047013 4 6 0 1.003991 -0.067087 -0.350506 5 6 0 0.208112 -1.221563 0.272106 6 6 0 -1.248214 -1.228033 -0.197075 7 1 0 -1.294174 -1.425006 -1.268638 8 1 0 -1.812074 -2.021345 0.289797 9 1 0 0.244991 -1.144046 1.362898 10 1 0 0.679572 -2.166736 0.007667 11 1 0 0.982647 -0.191065 -1.435847 12 6 0 2.465665 -0.045871 0.097448 13 1 0 2.957317 -0.977740 -0.179525 14 1 0 3.011647 0.775055 -0.367867 15 1 0 2.539381 0.069798 1.180489 16 1 0 0.668396 2.115825 -0.659943 17 1 0 0.586830 1.639556 0.975426 18 1 0 -1.599615 2.241684 0.165179 19 1 0 -2.305644 0.175291 1.130463 20 1 0 -2.871339 0.280205 -0.471287 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4000815 2.2303406 1.6042014 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3293259020 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.938597 0.111163 0.077001 2 C 2 1.9255 1.100 -1.110967 1.279739 0.026571 3 C 3 1.9255 1.100 0.322021 1.276407 -0.047013 4 C 4 1.9255 1.100 1.003991 -0.067087 -0.350506 5 C 5 1.9255 1.100 0.208112 -1.221563 0.272106 6 C 6 1.9255 1.100 -1.248214 -1.228033 -0.197075 7 H 7 1.4430 1.100 -1.294174 -1.425006 -1.268638 8 H 8 1.4430 1.100 -1.812074 -2.021345 0.289797 9 H 9 1.4430 1.100 0.244991 -1.144046 1.362898 10 H 10 1.4430 1.100 0.679572 -2.166736 0.007667 11 H 11 1.4430 1.100 0.982647 -0.191065 -1.435847 12 C 12 1.9255 1.100 2.465665 -0.045871 0.097448 13 H 13 1.4430 1.100 2.957317 -0.977740 -0.179525 14 H 14 1.4430 1.100 3.011647 0.775055 -0.367867 15 H 15 1.4430 1.100 2.539381 0.069798 1.180489 16 H 16 1.4430 1.100 0.668396 2.115825 -0.659943 17 H 17 1.4430 1.100 0.586830 1.639556 0.975426 18 H 18 1.4430 1.100 -1.599615 2.241684 0.165179 19 H 19 1.4430 1.100 -2.305644 0.175291 1.130463 20 H 20 1.4430 1.100 -2.871339 0.280205 -0.471287 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.90D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 0.002163 0.000601 0.001620 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 982 110. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1403. Iteration 1 A^-1*A deviation from orthogonality is 3.30D-15 for 1379 1060. Error on total polarization charges = 0.00984 SCF Done: E(RB3LYP) = -274.436267521 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0050 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 0.006552366 0.002015317 -0.002522059 2 6 -0.002912662 -0.005624081 0.001849776 3 6 0.004925816 0.002735603 -0.004485403 4 6 -0.000521562 -0.000775364 0.001363050 5 6 -0.001225612 -0.000458314 0.000988471 6 6 -0.001856256 -0.000679963 0.000741410 7 1 -0.000267744 0.001648095 0.000294510 8 1 0.000358934 -0.000296304 -0.001310074 9 1 0.000834968 -0.001080436 -0.000337915 10 1 0.001236706 0.001006951 -0.000804135 11 1 -0.000501642 0.001545961 0.000143432 12 6 -0.001463235 0.000043873 -0.001300834 13 1 0.001230427 0.000644140 -0.000312009 14 1 -0.000121225 0.000255095 0.001384475 15 1 0.000763791 -0.001079698 -0.000257445 16 1 -0.001409880 -0.000446034 0.001961046 17 1 -0.001017882 -0.000501240 0.000515375 18 1 -0.001532723 0.001345107 0.000918330 19 1 -0.000765667 -0.000040856 0.000747653 20 1 -0.002306919 -0.000257850 0.000422346 ------------------------------------------------------------------- Cartesian Forces: Max 0.006552366 RMS 0.001826874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783666 RMS 0.000753711 Search for a local minimum. Step number 10 out of a maximum of 120 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 9 10 DE= 1.09D-04 DEPred=-2.35D-04 R=-4.66D-01 Trust test=-4.66D-01 RLast= 4.48D-01 DXMaxT set to 6.00D-01 ITU= -1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00263 0.00273 0.00353 0.00505 0.01829 Eigenvalues --- 0.01920 0.02870 0.03295 0.03377 0.03774 Eigenvalues --- 0.04469 0.04659 0.04799 0.04901 0.05427 Eigenvalues --- 0.05443 0.05550 0.05722 0.07484 0.07888 Eigenvalues --- 0.08152 0.08491 0.10011 0.10462 0.11314 Eigenvalues --- 0.12641 0.14812 0.15871 0.15982 0.16007 Eigenvalues --- 0.16064 0.17483 0.19197 0.21987 0.24729 Eigenvalues --- 0.27038 0.27406 0.27802 0.28339 0.28778 Eigenvalues --- 0.29456 0.31652 0.31784 0.31906 0.31946 Eigenvalues --- 0.32009 0.32046 0.32081 0.32125 0.32145 Eigenvalues --- 0.32171 0.32242 0.34457 0.40339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-4.43729911D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.45993 0.29697 0.24309 Iteration 1 RMS(Cart)= 0.01849158 RMS(Int)= 0.00032722 Iteration 2 RMS(Cart)= 0.00036815 RMS(Int)= 0.00006731 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70771 0.00164 0.00404 0.00036 0.00436 2.71207 R2 2.89393 -0.00052 -0.00111 -0.00470 -0.00582 2.88811 R3 2.11161 -0.00029 0.00613 -0.00363 0.00250 2.11411 R4 2.06940 0.00206 0.00023 0.00379 0.00402 2.07342 R5 2.71153 0.00151 0.00411 0.00065 0.00473 2.71627 R6 2.05566 0.00070 0.00029 0.00059 0.00088 2.05654 R7 2.90439 -0.00027 0.00183 -0.00619 -0.00435 2.90004 R8 2.07033 0.00212 -0.00009 0.00415 0.00406 2.07439 R9 2.11056 0.00013 0.00637 -0.00320 0.00317 2.11373 R10 2.89929 0.00033 -0.00099 0.00255 0.00159 2.90088 R11 2.06473 0.00163 0.00372 0.00047 0.00419 2.06891 R12 2.88924 0.00015 -0.00174 0.00183 0.00009 2.88933 R13 2.89138 0.00061 -0.00008 0.00271 0.00267 2.89405 R14 2.06767 0.00135 0.00224 0.00091 0.00315 2.07082 R15 2.05759 0.00178 0.00458 -0.00015 0.00443 2.06202 R16 2.06072 0.00167 0.00336 0.00076 0.00412 2.06483 R17 2.05653 0.00136 0.00249 0.00086 0.00335 2.05988 R18 2.05869 0.00134 0.00306 0.00022 0.00327 2.06196 R19 2.06018 0.00142 0.00307 0.00058 0.00366 2.06383 R20 2.06300 0.00131 0.00274 0.00054 0.00328 2.06627 A1 2.03365 0.00172 0.00738 -0.00060 0.00702 2.04066 A2 1.74783 -0.00099 -0.02026 0.00652 -0.01381 1.73402 A3 1.92673 -0.00157 0.00373 -0.01001 -0.00609 1.92064 A4 1.94658 0.00065 -0.00515 0.01347 0.00831 1.95488 A5 2.01459 0.00007 0.00497 -0.00030 0.00484 2.01944 A6 1.75523 -0.00024 0.00415 -0.00810 -0.00409 1.75114 A7 2.18555 -0.00278 -0.01408 -0.00066 -0.01467 2.17088 A8 2.04569 0.00142 0.00718 0.00080 0.00805 2.05374 A9 2.04564 0.00144 0.00890 -0.00023 0.00874 2.05438 A10 2.04350 0.00144 0.00484 0.00048 0.00562 2.04912 A11 1.92054 -0.00142 0.00628 -0.01114 -0.00469 1.91585 A12 1.76103 -0.00107 -0.01955 0.00548 -0.01410 1.74693 A13 2.00314 0.00027 0.00530 0.00041 0.00586 2.00899 A14 1.93884 0.00081 -0.00646 0.01472 0.00833 1.94717 A15 1.76000 -0.00039 0.00516 -0.00975 -0.00478 1.75522 A16 1.92565 -0.00005 0.00184 -0.00128 0.00066 1.92631 A17 1.86155 -0.00000 -0.00277 0.00257 -0.00020 1.86135 A18 1.93287 0.00023 -0.00120 0.00227 0.00100 1.93387 A19 1.88346 0.00009 0.00207 -0.00166 0.00035 1.88382 A20 1.96869 -0.00034 -0.00204 -0.00102 -0.00306 1.96563 A21 1.88735 0.00009 0.00215 -0.00077 0.00141 1.88875 A22 1.95249 -0.00017 0.00470 -0.00398 0.00074 1.95323 A23 1.91109 0.00000 0.00101 -0.00084 0.00024 1.91133 A24 1.90712 0.00012 -0.00287 0.00309 0.00019 1.90731 A25 1.91567 0.00020 0.00270 -0.00100 0.00176 1.91744 A26 1.91133 0.00003 -0.00321 0.00283 -0.00043 1.91090 A27 1.86400 -0.00018 -0.00279 0.00012 -0.00268 1.86132 A28 1.95036 -0.00030 0.00240 -0.00283 -0.00032 1.95004 A29 1.89107 0.00022 -0.00175 0.00182 0.00006 1.89113 A30 1.90057 0.00025 -0.00091 0.00363 0.00266 1.90323 A31 1.92006 -0.00004 0.00058 -0.00163 -0.00112 1.91894 A32 1.93805 -0.00014 -0.00291 0.00057 -0.00235 1.93571 A33 1.86096 0.00003 0.00261 -0.00141 0.00121 1.86217 A34 1.92313 0.00060 0.00329 0.00005 0.00335 1.92648 A35 1.94355 -0.00020 0.00016 -0.00031 -0.00015 1.94340 A36 1.93552 0.00022 0.00118 -0.00013 0.00106 1.93658 A37 1.88555 -0.00019 -0.00202 0.00067 -0.00136 1.88419 A38 1.88850 -0.00045 -0.00285 0.00009 -0.00276 1.88574 A39 1.88581 -0.00001 -0.00000 -0.00035 -0.00035 1.88546 D1 -0.18151 -0.00010 -0.03825 -0.00253 -0.04083 -0.22234 D2 3.08430 -0.00091 -0.06273 -0.00161 -0.06436 3.01995 D3 1.91975 0.00088 -0.05467 0.01811 -0.03664 1.88312 D4 -1.09762 0.00007 -0.07915 0.01904 -0.06017 -1.15778 D5 -2.52415 -0.00027 -0.05790 0.00912 -0.04873 -2.57288 D6 0.74166 -0.00108 -0.08238 0.01004 -0.07226 0.66940 D7 0.55153 0.00035 0.00910 0.00862 0.01768 0.56921 D8 -1.56668 0.00044 0.00804 0.01123 0.01924 -1.54744 D9 2.69885 0.00015 0.00637 0.00998 0.01635 2.71521 D10 -1.44003 0.00004 0.03415 -0.00918 0.02495 -1.41507 D11 2.72495 0.00012 0.03309 -0.00657 0.02651 2.75147 D12 0.70730 -0.00016 0.03142 -0.00781 0.02362 0.73092 D13 2.85445 -0.00015 0.02926 -0.00798 0.02122 2.87567 D14 0.73624 -0.00007 0.02820 -0.00537 0.02278 0.75902 D15 -1.28141 -0.00036 0.02654 -0.00661 0.01989 -1.26152 D16 0.20398 0.00001 0.04152 -0.00159 0.04002 0.24400 D17 2.53273 0.00034 0.06166 -0.01219 0.04942 2.58216 D18 -1.90200 -0.00099 0.06060 -0.02399 0.03676 -1.86524 D19 -3.06183 0.00082 0.06593 -0.00245 0.06351 -2.99832 D20 -0.73308 0.00115 0.08607 -0.01305 0.07291 -0.66016 D21 1.11538 -0.00018 0.08501 -0.02485 0.06025 1.17562 D22 -0.58657 -0.00031 -0.01557 -0.00080 -0.01631 -0.60288 D23 1.45468 -0.00023 -0.01373 -0.00198 -0.01566 1.43901 D24 -2.77882 0.00000 -0.01340 -0.00020 -0.01357 -2.79239 D25 -2.87795 0.00007 -0.03701 0.01547 -0.02149 -2.89944 D26 -0.83671 0.00015 -0.03517 0.01428 -0.02084 -0.85755 D27 1.21298 0.00038 -0.03484 0.01606 -0.01874 1.19424 D28 1.42298 -0.00015 -0.04244 0.01766 -0.02477 1.39822 D29 -2.81896 -0.00007 -0.04060 0.01647 -0.02412 -2.84308 D30 -0.76927 0.00016 -0.04027 0.01826 -0.02202 -0.79129 D31 0.97614 0.00003 -0.01346 0.00621 -0.00719 0.96895 D32 -1.15157 -0.00011 -0.02083 0.01071 -0.01009 -1.16167 D33 3.09563 0.00004 -0.01641 0.00928 -0.00711 3.08852 D34 -1.05146 0.00001 -0.01233 0.00478 -0.00751 -1.05897 D35 3.10401 -0.00013 -0.01969 0.00928 -0.01041 3.09360 D36 1.06803 0.00001 -0.01528 0.00785 -0.00743 1.06060 D37 -3.13520 0.00004 -0.01513 0.00746 -0.00763 3.14035 D38 1.02027 -0.00010 -0.02250 0.01196 -0.01053 1.00973 D39 -1.01571 0.00005 -0.01809 0.01053 -0.00756 -1.02327 D40 -3.07810 -0.00012 0.00346 -0.00238 0.00110 -3.07699 D41 -0.98608 -0.00009 0.00321 -0.00171 0.00152 -0.98456 D42 1.11456 -0.00009 0.00411 -0.00245 0.00169 1.11625 D43 1.03721 0.00002 0.00347 -0.00169 0.00175 1.03895 D44 3.12923 0.00005 0.00322 -0.00102 0.00216 3.13139 D45 -1.05332 0.00005 0.00412 -0.00175 0.00233 -1.05098 D46 -1.04428 0.00006 0.00071 0.00152 0.00224 -1.04204 D47 1.04773 0.00009 0.00046 0.00219 0.00266 1.05039 D48 -3.13481 0.00008 0.00136 0.00145 0.00283 -3.13198 D49 -0.96679 0.00001 0.01672 -0.00999 0.00668 -0.96011 D50 1.13455 0.00007 0.01648 -0.01066 0.00579 1.14035 D51 -3.09267 -0.00000 0.01828 -0.01308 0.00516 -3.08751 D52 1.15829 0.00004 0.02316 -0.01443 0.00872 1.16701 D53 -3.02355 0.00010 0.02292 -0.01509 0.00783 -3.01572 D54 -0.96758 0.00003 0.02472 -0.01751 0.00719 -0.96039 D55 -3.08385 -0.00005 0.01947 -0.01321 0.00625 -3.07760 D56 -0.98251 0.00001 0.01923 -0.01388 0.00536 -0.97715 D57 1.07345 -0.00006 0.02103 -0.01629 0.00472 1.07818 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.108331 0.001800 NO RMS Displacement 0.018523 0.001200 NO Predicted change in Energy=-2.299347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018038 0.143638 0.082196 2 6 0 0.128116 -0.155605 1.478188 3 6 0 1.298208 0.149025 2.255468 4 6 0 2.319308 1.118281 1.644734 5 6 0 2.388268 0.932463 0.122504 6 6 0 1.013796 1.087131 -0.534982 7 1 0 0.656808 2.112917 -0.415667 8 1 0 1.071946 0.898507 -1.607002 9 1 0 2.801728 -0.056038 -0.107190 10 1 0 3.077985 1.665424 -0.299070 11 1 0 1.950330 2.129499 1.844556 12 6 0 3.683388 0.965402 2.318278 13 1 0 4.386089 1.701594 1.924795 14 1 0 3.612157 1.111585 3.398238 15 1 0 4.099160 -0.029722 2.138171 16 1 0 1.008970 0.368964 3.291307 17 1 0 1.726393 -0.877307 2.375578 18 1 0 -0.662018 -0.730537 1.957237 19 1 0 0.058437 -0.891721 -0.334644 20 1 0 -1.066977 0.370660 -0.145948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435166 0.000000 3 C 2.540796 1.437386 0.000000 4 C 2.975675 2.540048 1.534633 0.000000 5 C 2.532623 2.851326 2.520227 1.535080 0.000000 6 C 1.528322 2.526197 2.957624 2.540963 1.531465 7 H 2.140408 3.002065 3.376867 2.828155 2.163574 8 H 2.147389 3.394166 3.941013 3.489699 2.173717 9 H 2.833164 3.109910 2.807985 2.163560 1.095830 10 H 3.470814 3.895705 3.463053 2.157158 1.091176 11 H 3.305152 2.945571 2.125180 1.094822 2.142464 12 C 4.401809 3.821305 2.521806 1.528970 2.549480 13 H 5.021825 4.666795 3.472006 2.165703 2.798411 14 H 5.011125 4.175033 2.754416 2.178596 3.501489 15 H 4.605259 4.027482 2.809100 2.174687 2.813515 16 H 3.376968 2.082901 1.097722 2.233755 3.501615 17 H 3.056955 1.969937 1.118538 2.206366 2.964741 18 H 2.166719 1.088277 2.169114 3.521944 3.928875 19 H 1.118737 1.957826 3.054319 3.615188 2.994118 20 H 1.097207 2.083992 3.377872 3.902872 3.510899 6 7 8 9 10 6 C 0.000000 7 H 1.092664 0.000000 8 H 1.090040 1.751116 0.000000 9 H 2.164843 3.065976 2.480471 0.000000 10 H 2.156607 2.464942 2.514565 1.754014 0.000000 11 H 2.761490 2.604243 3.768309 3.051355 2.466192 12 C 3.909301 4.236913 4.715075 2.775529 2.776159 13 H 4.219055 4.422045 4.909387 3.119043 2.580314 14 H 4.714053 4.927740 5.616983 3.782614 3.776528 15 H 4.232326 4.791949 4.904279 2.593389 3.139500 16 H 3.893105 4.111818 4.927251 3.865797 4.341939 17 H 3.583039 4.228061 4.409394 2.827537 3.930143 18 H 3.510473 3.931311 4.285348 4.088318 4.981884 19 H 2.206513 3.064713 2.418886 2.876760 3.957010 20 H 2.234792 2.465694 2.643538 3.892359 4.345178 11 12 13 14 15 11 H 0.000000 12 C 2.140800 0.000000 13 H 2.474361 1.091144 0.000000 14 H 2.492337 1.092134 1.765819 0.000000 15 H 3.060379 1.093424 1.767855 1.768481 0.000000 16 H 2.465508 2.907754 3.879199 2.709151 3.322340 17 H 3.061538 2.688623 3.732012 2.925343 2.530768 18 H 3.875160 4.678580 5.603543 4.872214 4.815879 19 H 4.178031 4.860779 5.528012 5.529608 4.815112 20 H 4.019921 5.384432 5.982917 5.916462 5.662728 16 17 18 19 20 16 H 0.000000 17 H 1.704830 0.000000 18 H 2.404339 2.429209 0.000000 19 H 3.954789 3.182387 2.407852 0.000000 20 H 4.015505 3.964648 2.408322 1.701697 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934237 0.103871 0.086805 2 6 0 -1.118951 1.282864 0.016180 3 6 0 0.317330 1.274397 -0.039518 4 6 0 1.004261 -0.061902 -0.351816 5 6 0 0.214237 -1.225430 0.263434 6 6 0 -1.246397 -1.231103 -0.196894 7 1 0 -1.297885 -1.423195 -1.271307 8 1 0 -1.804963 -2.029861 0.291139 9 1 0 0.259871 -1.161334 1.356436 10 1 0 0.687105 -2.168766 -0.014374 11 1 0 0.983386 -0.178464 -1.440215 12 6 0 2.465211 -0.039768 0.098610 13 1 0 2.964406 -0.967613 -0.185120 14 1 0 3.009780 0.789054 -0.358835 15 1 0 2.538127 0.065716 1.184489 16 1 0 0.671040 2.129219 -0.630418 17 1 0 0.555668 1.627334 0.994772 18 1 0 -1.616374 2.247102 0.100804 19 1 0 -2.275448 0.182178 1.149357 20 1 0 -2.883438 0.271056 -0.437533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3891149 2.2315453 1.6030230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1688590685 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.934237 0.103871 0.086805 2 C 2 1.9255 1.100 -1.118951 1.282864 0.016180 3 C 3 1.9255 1.100 0.317330 1.274397 -0.039518 4 C 4 1.9255 1.100 1.004261 -0.061902 -0.351816 5 C 5 1.9255 1.100 0.214237 -1.225430 0.263434 6 C 6 1.9255 1.100 -1.246397 -1.231103 -0.196894 7 H 7 1.4430 1.100 -1.297885 -1.423195 -1.271307 8 H 8 1.4430 1.100 -1.804963 -2.029861 0.291139 9 H 9 1.4430 1.100 0.259871 -1.161334 1.356436 10 H 10 1.4430 1.100 0.687105 -2.168766 -0.014374 11 H 11 1.4430 1.100 0.983386 -0.178464 -1.440215 12 C 12 1.9255 1.100 2.465211 -0.039768 0.098610 13 H 13 1.4430 1.100 2.964406 -0.967613 -0.185120 14 H 14 1.4430 1.100 3.009780 0.789054 -0.358835 15 H 15 1.4430 1.100 2.538127 0.065716 1.184489 16 H 16 1.4430 1.100 0.671040 2.129219 -0.630418 17 H 17 1.4430 1.100 0.555668 1.627334 0.994772 18 H 18 1.4430 1.100 -1.616374 2.247102 0.100804 19 H 19 1.4430 1.100 -2.275448 0.182178 1.149357 20 H 20 1.4430 1.100 -2.883438 0.271056 -0.437533 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001043 -0.000270 -0.001467 Ang= -0.21 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1386. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1396 1082. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1386. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1388 191. Error on total polarization charges = 0.00987 SCF Done: E(RB3LYP) = -274.436506030 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0051 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 0.000721032 0.000062856 -0.000250743 2 6 -0.000348225 -0.000925053 0.000308368 3 6 0.000385676 0.000389760 -0.000687811 4 6 0.000376233 -0.000062239 0.000066868 5 6 -0.000348281 -0.000147007 0.000172467 6 6 0.000072357 -0.000067581 -0.000142321 7 1 -0.000068923 0.000193276 0.000111723 8 1 0.000055838 -0.000058779 -0.000131205 9 1 0.000113391 -0.000145526 -0.000048766 10 1 0.000219752 0.000157716 -0.000130431 11 1 -0.000107206 0.000150902 0.000061721 12 6 -0.000300893 -0.000026980 -0.000248477 13 1 0.000205608 0.000087629 -0.000054698 14 1 -0.000020157 0.000036765 0.000191073 15 1 0.000094879 -0.000154005 -0.000055171 16 1 -0.000253579 -0.000039813 0.000390888 17 1 -0.000115592 0.000096220 0.000165720 18 1 -0.000134328 0.000127494 0.000123437 19 1 -0.000128491 0.000270763 0.000044300 20 1 -0.000419091 0.000053601 0.000113058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925053 RMS 0.000255262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423280 RMS 0.000117829 Search for a local minimum. Step number 11 out of a maximum of 120 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 9 10 11 DE= -2.39D-04 DEPred=-2.30D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 1.0091D+00 6.5095D-01 Trust test= 1.04D+00 RLast= 2.17D-01 DXMaxT set to 6.51D-01 ITU= 1 -1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00248 0.00273 0.00357 0.00503 0.01772 Eigenvalues --- 0.01902 0.02894 0.03286 0.03341 0.03808 Eigenvalues --- 0.04455 0.04524 0.04794 0.04886 0.05411 Eigenvalues --- 0.05435 0.05528 0.05712 0.07494 0.07845 Eigenvalues --- 0.08162 0.08434 0.10007 0.10440 0.11372 Eigenvalues --- 0.12587 0.14750 0.15907 0.15983 0.16006 Eigenvalues --- 0.16058 0.17435 0.19085 0.21363 0.24668 Eigenvalues --- 0.27084 0.27447 0.27812 0.28331 0.28820 Eigenvalues --- 0.29151 0.30823 0.31765 0.31907 0.31945 Eigenvalues --- 0.31951 0.32021 0.32047 0.32104 0.32132 Eigenvalues --- 0.32147 0.32176 0.34447 0.37319 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-1.73285948D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22607 -0.00862 -0.16138 -0.05607 Iteration 1 RMS(Cart)= 0.00553560 RMS(Int)= 0.00003195 Iteration 2 RMS(Cart)= 0.00003323 RMS(Int)= 0.00001532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71207 0.00030 -0.00045 0.00087 0.00042 2.71249 R2 2.88811 0.00012 -0.00027 -0.00069 -0.00095 2.88716 R3 2.11411 -0.00026 -0.00170 0.00031 -0.00139 2.11272 R4 2.07342 0.00038 0.00067 0.00105 0.00172 2.07514 R5 2.71627 0.00017 -0.00046 0.00043 -0.00003 2.71623 R6 2.05654 0.00009 0.00014 -0.00006 0.00008 2.05662 R7 2.90004 0.00014 -0.00082 -0.00022 -0.00105 2.89899 R8 2.07439 0.00042 0.00080 0.00113 0.00193 2.07632 R9 2.11373 -0.00011 -0.00161 0.00084 -0.00077 2.11296 R10 2.90088 0.00003 0.00056 -0.00026 0.00030 2.90118 R11 2.06891 0.00019 -0.00041 0.00080 0.00039 2.06931 R12 2.88933 -0.00010 0.00053 -0.00081 -0.00028 2.88905 R13 2.89405 0.00002 0.00046 -0.00029 0.00017 2.89422 R14 2.07082 0.00017 -0.00013 0.00058 0.00045 2.07127 R15 2.06202 0.00030 -0.00059 0.00117 0.00057 2.06260 R16 2.06483 0.00022 -0.00029 0.00082 0.00053 2.06537 R17 2.05988 0.00014 -0.00020 0.00043 0.00023 2.06011 R18 2.06196 0.00021 -0.00036 0.00077 0.00041 2.06237 R19 2.06383 0.00021 -0.00029 0.00078 0.00048 2.06432 R20 2.06627 0.00017 -0.00026 0.00062 0.00036 2.06663 A1 2.04066 0.00021 -0.00088 0.00159 0.00063 2.04130 A2 1.73402 -0.00001 0.00396 -0.00052 0.00343 1.73745 A3 1.92064 -0.00025 -0.00227 -0.00216 -0.00446 1.91619 A4 1.95488 -0.00006 0.00264 0.00032 0.00295 1.95784 A5 2.01944 0.00008 -0.00067 0.00087 0.00017 2.01960 A6 1.75114 -0.00002 -0.00190 -0.00057 -0.00244 1.74870 A7 2.17088 -0.00040 0.00179 -0.00214 -0.00039 2.17049 A8 2.05374 0.00024 -0.00081 0.00154 0.00073 2.05447 A9 2.05438 0.00018 -0.00129 0.00136 0.00007 2.05445 A10 2.04912 0.00023 -0.00025 0.00219 0.00186 2.05097 A11 1.91585 -0.00024 -0.00283 -0.00144 -0.00428 1.91157 A12 1.74693 -0.00008 0.00360 -0.00160 0.00197 1.74890 A13 2.00899 0.00010 -0.00053 0.00123 0.00068 2.00967 A14 1.94717 0.00000 0.00308 0.00030 0.00335 1.95051 A15 1.75522 -0.00007 -0.00246 -0.00162 -0.00406 1.75116 A16 1.92631 0.00000 -0.00049 0.00003 -0.00048 1.92583 A17 1.86135 -0.00004 0.00063 -0.00070 -0.00007 1.86127 A18 1.93387 0.00004 0.00060 -0.00044 0.00017 1.93404 A19 1.88382 0.00001 -0.00058 0.00057 0.00000 1.88382 A20 1.96563 -0.00004 0.00017 -0.00030 -0.00011 1.96551 A21 1.88875 0.00003 -0.00034 0.00086 0.00052 1.88927 A22 1.95323 -0.00005 -0.00137 0.00047 -0.00092 1.95231 A23 1.91133 0.00003 -0.00024 0.00042 0.00017 1.91150 A24 1.90731 -0.00001 0.00086 -0.00056 0.00032 1.90763 A25 1.91744 0.00004 -0.00045 0.00076 0.00030 1.91774 A26 1.91090 0.00001 0.00091 -0.00036 0.00056 1.91146 A27 1.86132 -0.00003 0.00039 -0.00079 -0.00040 1.86092 A28 1.95004 -0.00000 -0.00085 -0.00009 -0.00096 1.94907 A29 1.89113 -0.00001 0.00032 -0.00019 0.00013 1.89126 A30 1.90323 0.00001 0.00079 -0.00033 0.00047 1.90370 A31 1.91894 -0.00003 -0.00040 -0.00026 -0.00066 1.91828 A32 1.93571 -0.00001 0.00067 -0.00025 0.00042 1.93613 A33 1.86217 0.00004 -0.00050 0.00118 0.00067 1.86284 A34 1.92648 0.00011 -0.00049 0.00079 0.00029 1.92677 A35 1.94340 -0.00005 -0.00016 0.00003 -0.00013 1.94327 A36 1.93658 0.00001 -0.00013 0.00019 0.00006 1.93664 A37 1.88419 -0.00003 0.00042 -0.00041 0.00002 1.88421 A38 1.88574 -0.00006 0.00041 -0.00072 -0.00031 1.88543 A39 1.88546 0.00002 -0.00001 0.00007 0.00006 1.88552 D1 -0.22234 0.00011 0.00690 0.00454 0.01144 -0.21090 D2 3.01995 -0.00004 0.01107 -0.00466 0.00641 3.02636 D3 1.88312 0.00014 0.01238 0.00535 0.01775 1.90086 D4 -1.15778 -0.00001 0.01656 -0.00385 0.01272 -1.14507 D5 -2.57288 0.00005 0.01140 0.00394 0.01532 -2.55757 D6 0.66940 -0.00010 0.01557 -0.00526 0.01029 0.67969 D7 0.56921 0.00002 -0.00049 -0.00138 -0.00187 0.56734 D8 -1.54744 0.00007 0.00033 -0.00087 -0.00053 -1.54797 D9 2.71521 0.00002 0.00033 -0.00199 -0.00165 2.71355 D10 -1.41507 -0.00006 -0.00695 -0.00199 -0.00895 -1.42402 D11 2.75147 -0.00002 -0.00612 -0.00148 -0.00761 2.74386 D12 0.73092 -0.00006 -0.00612 -0.00260 -0.00873 0.72220 D13 2.87567 -0.00006 -0.00594 -0.00206 -0.00800 2.86767 D14 0.75902 -0.00001 -0.00512 -0.00155 -0.00666 0.75236 D15 -1.26152 -0.00006 -0.00511 -0.00267 -0.00778 -1.26930 D16 0.24400 -0.00012 -0.00827 -0.00592 -0.01420 0.22979 D17 2.58216 -0.00000 -0.01249 -0.00342 -0.01590 2.56626 D18 -1.86524 -0.00018 -0.01443 -0.00628 -0.02073 -1.88598 D19 -2.99832 0.00003 -0.01243 0.00330 -0.00914 -3.00746 D20 -0.66016 0.00015 -0.01665 0.00580 -0.01083 -0.67100 D21 1.17562 -0.00003 -0.01859 0.00293 -0.01567 1.15995 D22 -0.60288 -0.00000 0.00314 0.00404 0.00717 -0.59571 D23 1.43901 -0.00001 0.00255 0.00433 0.00687 1.44589 D24 -2.79239 0.00002 0.00284 0.00472 0.00755 -2.78484 D25 -2.89944 0.00002 0.00855 0.00255 0.01110 -2.88834 D26 -0.85755 0.00001 0.00797 0.00284 0.01081 -0.84674 D27 1.19424 0.00004 0.00825 0.00323 0.01148 1.20572 D28 1.39822 0.00005 0.00991 0.00363 0.01355 1.41177 D29 -2.84308 0.00004 0.00932 0.00393 0.01325 -2.82982 D30 -0.79129 0.00007 0.00961 0.00431 0.01393 -0.77736 D31 0.96895 0.00001 0.00298 -0.00176 0.00121 0.97016 D32 -1.16167 -0.00004 0.00465 -0.00333 0.00132 -1.16034 D33 3.08852 -0.00001 0.00383 -0.00229 0.00153 3.09005 D34 -1.05897 0.00005 0.00282 -0.00126 0.00156 -1.05741 D35 3.09360 0.00000 0.00450 -0.00283 0.00167 3.09528 D36 1.06060 0.00003 0.00367 -0.00179 0.00188 1.06248 D37 3.14035 0.00003 0.00352 -0.00253 0.00098 3.14133 D38 1.00973 -0.00002 0.00520 -0.00410 0.00110 1.01083 D39 -1.02327 0.00001 0.00437 -0.00306 0.00130 -1.02197 D40 -3.07699 0.00001 -0.00070 0.00101 0.00031 -3.07669 D41 -0.98456 0.00001 -0.00060 0.00104 0.00044 -0.98412 D42 1.11625 0.00001 -0.00081 0.00128 0.00046 1.11671 D43 1.03895 0.00000 -0.00064 0.00153 0.00090 1.03985 D44 3.13139 0.00001 -0.00054 0.00156 0.00103 3.13242 D45 -1.05098 0.00001 -0.00075 0.00179 0.00105 -1.04993 D46 -1.04204 -0.00001 0.00020 0.00042 0.00062 -1.04142 D47 1.05039 -0.00000 0.00030 0.00046 0.00075 1.05115 D48 -3.13198 -0.00001 0.00009 0.00069 0.00078 -3.13120 D49 -0.96011 -0.00002 -0.00430 0.00028 -0.00401 -0.96412 D50 1.14035 -0.00006 -0.00473 -0.00019 -0.00492 1.13543 D51 -3.08751 -0.00004 -0.00519 0.00094 -0.00424 -3.09175 D52 1.16701 0.00002 -0.00587 0.00166 -0.00421 1.16280 D53 -3.01572 -0.00002 -0.00630 0.00119 -0.00511 -3.02083 D54 -0.96039 0.00000 -0.00676 0.00232 -0.00444 -0.96483 D55 -3.07760 0.00001 -0.00512 0.00093 -0.00419 -3.08179 D56 -0.97715 -0.00003 -0.00555 0.00046 -0.00509 -0.98224 D57 1.07818 -0.00000 -0.00601 0.00159 -0.00442 1.07376 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.027833 0.001800 NO RMS Displacement 0.005537 0.001200 NO Predicted change in Energy=-8.637245D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016645 0.142968 0.081066 2 6 0 0.131757 -0.162191 1.475766 3 6 0 1.298268 0.150877 2.255044 4 6 0 2.319816 1.118688 1.644159 5 6 0 2.388614 0.931194 0.121965 6 6 0 1.013860 1.088073 -0.534614 7 1 0 0.657314 2.113822 -0.411156 8 1 0 1.071150 0.902667 -1.607366 9 1 0 2.800183 -0.058550 -0.106918 10 1 0 3.080157 1.662281 -0.300656 11 1 0 1.951144 2.130444 1.842960 12 6 0 3.683692 0.965230 2.317647 13 1 0 4.387155 1.700979 1.924099 14 1 0 3.612384 1.111623 3.397832 15 1 0 4.099112 -0.030267 2.137629 16 1 0 0.999892 0.377699 3.287885 17 1 0 1.726781 -0.872988 2.390307 18 1 0 -0.654549 -0.743896 1.953027 19 1 0 0.051165 -0.889314 -0.342876 20 1 0 -1.067194 0.374822 -0.139052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435386 0.000000 3 C 2.540716 1.437369 0.000000 4 C 2.975624 2.540985 1.534079 0.000000 5 C 2.531451 2.849855 2.519480 1.535241 0.000000 6 C 1.527817 2.526439 2.956588 2.540376 1.531553 7 H 2.140273 3.002819 3.372328 2.824628 2.163384 8 H 2.147381 3.394420 3.941444 3.489734 2.174192 9 H 2.830277 3.104212 2.806862 2.164005 1.096070 10 H 3.470476 3.895823 3.462813 2.157758 1.091480 11 H 3.305530 2.949775 2.124794 1.095030 2.142757 12 C 4.401239 3.820482 2.521377 1.528821 2.549393 13 H 5.021715 4.666992 3.471825 2.165946 2.799004 14 H 5.010896 4.175129 2.753930 2.178566 3.501639 15 H 4.604228 4.024347 2.809151 2.174743 2.813025 16 H 3.372259 2.080604 1.098743 2.234524 3.501136 17 H 3.066642 1.971223 1.118132 2.207985 2.972957 18 H 2.167415 1.088319 2.169177 3.522991 3.926775 19 H 1.118003 1.960271 3.063731 3.623142 2.998999 20 H 1.098117 2.081707 3.373019 3.899361 3.510027 6 7 8 9 10 6 C 0.000000 7 H 1.092945 0.000000 8 H 1.090162 1.751878 0.000000 9 H 2.165322 3.066537 2.482909 0.000000 10 H 2.157321 2.467036 2.514082 1.754189 0.000000 11 H 2.760054 2.599098 3.766507 3.051981 2.467577 12 C 3.908770 4.233745 4.715402 2.776190 2.775905 13 H 4.219010 4.419906 4.909627 3.120809 2.580558 14 H 4.713493 4.923945 5.617254 3.783154 3.776944 15 H 4.232062 4.789509 4.905498 2.593455 3.138188 16 H 3.887971 4.100534 4.923835 3.867305 4.342267 17 H 3.592934 4.232374 4.423143 2.837540 3.937067 18 H 3.511134 3.934069 4.285512 4.080227 4.981647 19 H 2.207624 3.064458 2.418781 2.881484 3.960709 20 H 2.235169 2.464161 2.647090 3.891716 4.345594 11 12 13 14 15 11 H 0.000000 12 C 2.141209 0.000000 13 H 2.474909 1.091360 0.000000 14 H 2.493059 1.092390 1.766211 0.000000 15 H 3.060926 1.093615 1.767986 1.768878 0.000000 16 H 2.462682 2.913647 3.883881 2.715851 3.330869 17 H 3.061132 2.685856 3.730984 2.917067 2.530213 18 H 3.881183 4.677008 5.603306 4.872077 4.810472 19 H 4.184106 4.869597 5.536209 5.538856 4.824598 20 H 4.015090 5.380973 5.980402 5.911926 5.660220 16 17 18 19 20 16 H 0.000000 17 H 1.702420 0.000000 18 H 2.403538 2.424586 0.000000 19 H 3.960786 3.205971 2.406314 0.000000 20 H 4.002093 3.970011 2.408028 1.700091 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.933974 0.103256 0.086351 2 6 0 -1.118471 1.282694 0.021421 3 6 0 0.317430 1.273603 -0.042896 4 6 0 1.004494 -0.062723 -0.352047 5 6 0 0.213695 -1.224796 0.265356 6 6 0 -1.246063 -1.230960 -0.198028 7 1 0 -1.294437 -1.420971 -1.273242 8 1 0 -1.805452 -2.030813 0.287538 9 1 0 0.257428 -1.157648 1.358493 10 1 0 0.687281 -2.169232 -0.008660 11 1 0 0.983970 -0.181525 -1.440420 12 6 0 2.464915 -0.039924 0.099556 13 1 0 2.964730 -0.968255 -0.182318 14 1 0 3.009849 0.788548 -0.358701 15 1 0 2.536974 0.067002 1.185543 16 1 0 0.663534 2.126372 -0.643092 17 1 0 0.564072 1.638422 0.984865 18 1 0 -1.614877 2.246890 0.112763 19 1 0 -2.286143 0.179322 1.144709 20 1 0 -2.879085 0.274979 -0.445756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3892082 2.2316268 1.6034118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1683308403 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.933974 0.103256 0.086351 2 C 2 1.9255 1.100 -1.118471 1.282694 0.021421 3 C 3 1.9255 1.100 0.317430 1.273603 -0.042896 4 C 4 1.9255 1.100 1.004494 -0.062723 -0.352047 5 C 5 1.9255 1.100 0.213695 -1.224796 0.265356 6 C 6 1.9255 1.100 -1.246063 -1.230960 -0.198028 7 H 7 1.4430 1.100 -1.294437 -1.420971 -1.273242 8 H 8 1.4430 1.100 -1.805452 -2.030813 0.287538 9 H 9 1.4430 1.100 0.257428 -1.157648 1.358493 10 H 10 1.4430 1.100 0.687281 -2.169232 -0.008660 11 H 11 1.4430 1.100 0.983970 -0.181525 -1.440420 12 C 12 1.9255 1.100 2.464915 -0.039924 0.099556 13 H 13 1.4430 1.100 2.964730 -0.968255 -0.182318 14 H 14 1.4430 1.100 3.009849 0.788548 -0.358701 15 H 15 1.4430 1.100 2.536974 0.067002 1.185543 16 H 16 1.4430 1.100 0.663534 2.126372 -0.643092 17 H 17 1.4430 1.100 0.564072 1.638422 0.984865 18 H 18 1.4430 1.100 -1.614877 2.246890 0.112763 19 H 19 1.4430 1.100 -2.286143 0.179322 1.144709 20 H 20 1.4430 1.100 -2.879085 0.274979 -0.445756 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000241 0.000090 0.000024 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1394 292. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1394. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1377 1059. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -274.436519176 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0051 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 -0.000015835 -0.000172581 -0.000011354 2 6 -0.000097224 -0.000341421 0.000202043 3 6 -0.000138709 0.000017942 -0.000089896 4 6 0.000279817 0.000025559 -0.000072367 5 6 -0.000180259 -0.000034292 0.000071711 6 6 0.000163174 0.000105192 -0.000095184 7 1 0.000010892 0.000042176 0.000001778 8 1 0.000033779 -0.000034100 -0.000039282 9 1 0.000035281 -0.000042832 -0.000006424 10 1 0.000060790 0.000060630 -0.000036698 11 1 0.000004426 0.000052195 -0.000000479 12 6 -0.000116510 0.000001221 -0.000086814 13 1 0.000096683 0.000010502 -0.000008320 14 1 0.000014847 0.000010656 0.000036835 15 1 0.000029521 -0.000053678 -0.000023896 16 1 -0.000045934 0.000016355 0.000090009 17 1 0.000062392 0.000032484 0.000066750 18 1 -0.000072451 0.000114850 0.000051353 19 1 -0.000010118 0.000135107 -0.000103838 20 1 -0.000114561 0.000054036 0.000054073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000341421 RMS 0.000094908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000245156 RMS 0.000056690 Search for a local minimum. Step number 12 out of a maximum of 120 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 9 10 11 12 DE= -1.31D-05 DEPred=-8.64D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 6.42D-02 DXNew= 1.0948D+00 1.9249D-01 Trust test= 1.52D+00 RLast= 6.42D-02 DXMaxT set to 6.51D-01 ITU= 1 1 -1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00190 0.00273 0.00357 0.00521 0.01604 Eigenvalues --- 0.01901 0.02914 0.03230 0.03320 0.03812 Eigenvalues --- 0.04449 0.04533 0.04790 0.04880 0.05402 Eigenvalues --- 0.05435 0.05527 0.05715 0.07545 0.08009 Eigenvalues --- 0.08149 0.09223 0.09966 0.10460 0.11379 Eigenvalues --- 0.12362 0.14596 0.15916 0.15977 0.16008 Eigenvalues --- 0.16033 0.17458 0.19004 0.21093 0.24583 Eigenvalues --- 0.26535 0.27443 0.27733 0.28319 0.28759 Eigenvalues --- 0.29007 0.31324 0.31769 0.31899 0.31939 Eigenvalues --- 0.31990 0.32047 0.32058 0.32100 0.32147 Eigenvalues --- 0.32171 0.32450 0.34334 0.35717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-5.37487058D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81824 -1.04829 0.07436 0.17377 -0.01808 Iteration 1 RMS(Cart)= 0.00312085 RMS(Int)= 0.00001483 Iteration 2 RMS(Cart)= 0.00001143 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71249 0.00023 0.00010 0.00078 0.00089 2.71338 R2 2.88716 0.00025 -0.00103 0.00223 0.00120 2.88836 R3 2.11272 -0.00007 -0.00038 -0.00092 -0.00129 2.11142 R4 2.07514 0.00010 0.00086 -0.00002 0.00083 2.07598 R5 2.71623 0.00011 -0.00019 0.00031 0.00012 2.71636 R6 2.05662 0.00001 -0.00018 0.00027 0.00009 2.05672 R7 2.89899 0.00025 -0.00123 0.00241 0.00118 2.90017 R8 2.07632 0.00010 0.00094 -0.00005 0.00089 2.07721 R9 2.11296 0.00001 -0.00002 -0.00071 -0.00072 2.11224 R10 2.90118 -0.00004 0.00001 -0.00017 -0.00017 2.90102 R11 2.06931 0.00005 0.00013 -0.00001 0.00012 2.06943 R12 2.88905 -0.00003 -0.00034 0.00029 -0.00005 2.88900 R13 2.89422 -0.00004 -0.00012 -0.00005 -0.00018 2.89404 R14 2.07127 0.00004 0.00017 0.00002 0.00019 2.07146 R15 2.06260 0.00010 0.00024 0.00010 0.00034 2.06294 R16 2.06537 0.00004 0.00018 -0.00008 0.00010 2.06547 R17 2.06011 0.00005 0.00003 0.00010 0.00013 2.06024 R18 2.06237 0.00007 0.00019 0.00006 0.00025 2.06262 R19 2.06432 0.00005 0.00020 -0.00004 0.00016 2.06448 R20 2.06663 0.00005 0.00012 0.00004 0.00016 2.06680 A1 2.04130 0.00003 -0.00003 -0.00007 -0.00007 2.04123 A2 1.73745 0.00010 0.00240 0.00226 0.00465 1.74209 A3 1.91619 -0.00006 -0.00245 -0.00051 -0.00297 1.91322 A4 1.95784 -0.00011 0.00178 -0.00169 0.00008 1.95792 A5 2.01960 0.00003 -0.00005 -0.00061 -0.00069 2.01891 A6 1.74870 0.00001 -0.00132 0.00116 -0.00015 1.74855 A7 2.17049 -0.00015 0.00018 -0.00036 -0.00014 2.17035 A8 2.05447 0.00008 0.00026 0.00013 0.00037 2.05484 A9 2.05445 0.00008 -0.00006 0.00018 0.00010 2.05455 A10 2.05097 0.00007 0.00071 0.00027 0.00101 2.05199 A11 1.91157 -0.00005 -0.00221 -0.00019 -0.00241 1.90915 A12 1.74890 0.00003 0.00151 0.00133 0.00281 1.75171 A13 2.00967 0.00001 0.00015 -0.00044 -0.00032 2.00935 A14 1.95051 -0.00007 0.00193 -0.00153 0.00039 1.95090 A15 1.75116 -0.00000 -0.00220 0.00083 -0.00136 1.74981 A16 1.92583 0.00001 -0.00022 0.00027 0.00007 1.92590 A17 1.86127 -0.00001 0.00012 -0.00003 0.00008 1.86136 A18 1.93404 0.00001 -0.00021 0.00035 0.00012 1.93417 A19 1.88382 -0.00001 0.00014 -0.00043 -0.00029 1.88352 A20 1.96551 -0.00001 -0.00007 0.00003 -0.00004 1.96547 A21 1.88927 0.00001 0.00028 -0.00023 0.00005 1.88932 A22 1.95231 0.00001 -0.00033 0.00041 0.00008 1.95239 A23 1.91150 0.00000 0.00014 -0.00029 -0.00014 1.91136 A24 1.90763 -0.00002 0.00009 -0.00017 -0.00008 1.90755 A25 1.91774 0.00002 0.00012 0.00015 0.00028 1.91802 A26 1.91146 -0.00001 0.00024 -0.00013 0.00011 1.91157 A27 1.86092 -0.00000 -0.00025 -0.00000 -0.00026 1.86067 A28 1.94907 0.00003 -0.00041 0.00025 -0.00013 1.94894 A29 1.89126 0.00002 0.00043 -0.00017 0.00026 1.89152 A30 1.90370 -0.00001 -0.00011 0.00021 0.00009 1.90378 A31 1.91828 -0.00004 -0.00030 -0.00004 -0.00035 1.91793 A32 1.93613 -0.00001 -0.00001 -0.00005 -0.00006 1.93607 A33 1.86284 0.00001 0.00044 -0.00023 0.00022 1.86306 A34 1.92677 0.00007 0.00026 0.00028 0.00054 1.92731 A35 1.94327 -0.00001 0.00010 -0.00010 0.00001 1.94328 A36 1.93664 -0.00000 -0.00008 0.00001 -0.00007 1.93657 A37 1.88421 -0.00003 -0.00008 -0.00012 -0.00020 1.88401 A38 1.88543 -0.00004 -0.00020 -0.00010 -0.00030 1.88513 A39 1.88552 0.00000 -0.00001 0.00001 -0.00000 1.88552 D1 -0.21090 0.00004 0.00619 -0.00115 0.00504 -0.20586 D2 3.02636 -0.00002 0.00120 -0.00047 0.00073 3.02709 D3 1.90086 -0.00000 0.01003 -0.00170 0.00833 1.90919 D4 -1.14507 -0.00007 0.00504 -0.00102 0.00403 -1.14104 D5 -2.55757 0.00004 0.00894 0.00037 0.00929 -2.54827 D6 0.67969 -0.00003 0.00395 0.00106 0.00499 0.68468 D7 0.56734 0.00000 -0.00123 0.00051 -0.00073 0.56660 D8 -1.54797 0.00003 -0.00090 0.00052 -0.00039 -1.54836 D9 2.71355 0.00001 -0.00160 0.00077 -0.00084 2.71272 D10 -1.42402 -0.00007 -0.00566 -0.00115 -0.00683 -1.43085 D11 2.74386 -0.00005 -0.00533 -0.00115 -0.00648 2.73737 D12 0.72220 -0.00007 -0.00603 -0.00090 -0.00693 0.71527 D13 2.86767 -0.00003 -0.00519 -0.00104 -0.00624 2.86143 D14 0.75236 -0.00001 -0.00486 -0.00103 -0.00589 0.74647 D15 -1.26930 -0.00003 -0.00556 -0.00078 -0.00634 -1.27564 D16 0.22979 -0.00005 -0.00760 0.00060 -0.00699 0.22280 D17 2.56626 -0.00002 -0.00905 -0.00000 -0.00903 2.55723 D18 -1.88598 -0.00003 -0.01145 0.00141 -0.01004 -1.89602 D19 -3.00746 0.00001 -0.00259 -0.00009 -0.00268 -3.01014 D20 -0.67100 0.00004 -0.00404 -0.00069 -0.00472 -0.67571 D21 1.15995 0.00004 -0.00644 0.00072 -0.00573 1.15423 D22 -0.59571 0.00001 0.00396 0.00056 0.00452 -0.59119 D23 1.44589 -0.00000 0.00407 0.00017 0.00425 1.45014 D24 -2.78484 0.00001 0.00436 0.00007 0.00443 -2.78041 D25 -2.88834 0.00001 0.00650 0.00105 0.00755 -2.88079 D26 -0.84674 -0.00001 0.00662 0.00067 0.00728 -0.83946 D27 1.20572 0.00000 0.00690 0.00056 0.00746 1.21318 D28 1.41177 0.00005 0.00789 0.00132 0.00922 1.42099 D29 -2.82982 0.00004 0.00800 0.00094 0.00896 -2.82087 D30 -0.77736 0.00005 0.00829 0.00083 0.00913 -0.76823 D31 0.97016 0.00001 0.00049 -0.00115 -0.00066 0.96950 D32 -1.16034 -0.00002 0.00046 -0.00142 -0.00096 -1.16130 D33 3.09005 -0.00001 0.00063 -0.00116 -0.00052 3.08952 D34 -1.05741 0.00002 0.00039 -0.00102 -0.00062 -1.05803 D35 3.09528 -0.00001 0.00036 -0.00129 -0.00093 3.09435 D36 1.06248 -0.00000 0.00053 -0.00102 -0.00049 1.06198 D37 3.14133 0.00002 -0.00001 -0.00047 -0.00047 3.14086 D38 1.01083 -0.00001 -0.00004 -0.00074 -0.00078 1.01006 D39 -1.02197 0.00000 0.00014 -0.00047 -0.00034 -1.02231 D40 -3.07669 0.00001 0.00006 0.00013 0.00019 -3.07649 D41 -0.98412 0.00001 0.00020 0.00010 0.00031 -0.98382 D42 1.11671 0.00001 0.00019 0.00006 0.00026 1.11698 D43 1.03985 -0.00001 0.00056 -0.00051 0.00004 1.03989 D44 3.13242 -0.00001 0.00070 -0.00054 0.00015 3.13257 D45 -1.04993 -0.00001 0.00070 -0.00058 0.00011 -1.04982 D46 -1.04142 0.00001 0.00024 0.00015 0.00039 -1.04102 D47 1.05115 0.00001 0.00038 0.00012 0.00051 1.05165 D48 -3.13120 0.00001 0.00038 0.00008 0.00046 -3.13074 D49 -0.96412 -0.00003 -0.00194 0.00053 -0.00142 -0.96554 D50 1.13543 -0.00002 -0.00186 0.00045 -0.00142 1.13401 D51 -3.09175 -0.00003 -0.00151 0.00012 -0.00140 -3.09316 D52 1.16280 -0.00000 -0.00190 0.00055 -0.00136 1.16144 D53 -3.02083 0.00001 -0.00182 0.00047 -0.00135 -3.02219 D54 -0.96483 -0.00001 -0.00147 0.00013 -0.00134 -0.96617 D55 -3.08179 0.00000 -0.00200 0.00056 -0.00145 -3.08324 D56 -0.98224 0.00001 -0.00192 0.00048 -0.00144 -0.98368 D57 1.07376 -0.00000 -0.00157 0.00014 -0.00143 1.07233 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.017166 0.001800 NO RMS Displacement 0.003120 0.001200 NO Predicted change in Energy=-2.630589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016279 0.141240 0.080323 2 6 0 0.133136 -0.166278 1.474882 3 6 0 1.297747 0.151358 2.255269 4 6 0 2.320256 1.118843 1.643905 5 6 0 2.388713 0.931323 0.121787 6 6 0 1.013952 1.088189 -0.534560 7 1 0 0.657099 2.113712 -0.409638 8 1 0 1.071417 0.904106 -1.607600 9 1 0 2.800550 -0.058434 -0.107033 10 1 0 3.080411 1.662450 -0.300975 11 1 0 1.952221 2.130949 1.842460 12 6 0 3.684166 0.964709 2.317107 13 1 0 4.388409 1.700016 1.923761 14 1 0 3.613123 1.110990 3.397410 15 1 0 4.099081 -0.031051 2.136854 16 1 0 0.994205 0.383091 3.286011 17 1 0 1.728007 -0.870145 2.399391 18 1 0 -0.652142 -0.749702 1.951853 19 1 0 0.047451 -0.888089 -0.349583 20 1 0 -1.067466 0.376884 -0.134876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435858 0.000000 3 C 2.541094 1.437433 0.000000 4 C 2.976557 2.542360 1.534704 0.000000 5 C 2.531786 2.850126 2.519980 1.535152 0.000000 6 C 1.528453 2.527327 2.956576 2.540292 1.531459 7 H 2.141062 3.004049 3.370904 2.823631 2.163086 8 H 2.148053 3.395260 3.942032 3.489699 2.174118 9 H 2.830105 3.103092 2.807650 2.163896 1.096169 10 H 3.471161 3.896709 3.463477 2.157754 1.091659 11 H 3.307425 2.953207 2.125447 1.095094 2.142508 12 C 4.401659 3.820771 2.521976 1.528794 2.549264 13 H 5.022880 4.668178 3.472812 2.166411 2.799425 14 H 5.011590 4.175863 2.754332 2.178611 3.501594 15 H 4.603824 4.023085 2.809763 2.174736 2.812831 16 H 3.369868 2.079287 1.099212 2.235231 3.501075 17 H 3.073029 1.973261 1.117750 2.208527 2.978137 18 H 2.168115 1.088368 2.169340 3.524406 3.927058 19 H 1.117318 1.963932 3.070659 3.628693 3.002326 20 H 1.098559 2.080335 3.370147 3.897592 3.509765 6 7 8 9 10 6 C 0.000000 7 H 1.093000 0.000000 8 H 1.090231 1.752119 0.000000 9 H 2.165515 3.066622 2.483563 0.000000 10 H 2.157450 2.467364 2.513645 1.754246 0.000000 11 H 2.760059 2.597996 3.766149 3.051816 2.467107 12 C 3.908619 4.233023 4.715237 2.775618 2.775918 13 H 4.219554 4.420245 4.909829 3.120507 2.581031 14 H 4.713449 4.923123 5.617223 3.782717 3.777028 15 H 4.231687 4.788724 4.905325 2.592675 3.138256 16 H 3.885141 4.094693 4.921875 3.869183 4.342291 17 H 3.599030 4.235669 4.431146 2.844535 3.941448 18 H 3.512258 3.935720 4.286658 4.078963 4.982535 19 H 2.207717 3.063673 2.417246 2.885604 3.963137 20 H 2.235621 2.462964 2.649849 3.892534 4.345705 11 12 13 14 15 11 H 0.000000 12 C 2.141270 0.000000 13 H 2.475343 1.091492 0.000000 14 H 2.493347 1.092474 1.766256 0.000000 15 H 3.061032 1.093702 1.767968 1.769015 0.000000 16 H 2.461024 2.917696 3.887240 2.720474 3.336515 17 H 3.060556 2.683285 3.729569 2.911116 2.528833 18 H 3.884947 4.677198 5.604378 4.872811 4.808825 19 H 4.189008 4.875428 5.541687 5.545294 4.830382 20 H 4.013117 5.379198 5.979568 5.909642 5.658655 16 17 18 19 20 16 H 0.000000 17 H 1.701518 0.000000 18 H 2.402843 2.424851 0.000000 19 H 3.966080 3.222025 2.409396 0.000000 20 H 3.994120 3.973947 2.407515 1.699793 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934402 0.102823 0.087004 2 6 0 -1.118845 1.282917 0.024280 3 6 0 0.316906 1.273907 -0.044651 4 6 0 1.004900 -0.063031 -0.352187 5 6 0 0.213972 -1.224809 0.265388 6 6 0 -1.245526 -1.231383 -0.198499 7 1 0 -1.293027 -1.420514 -1.273963 8 1 0 -1.804630 -2.032030 0.286240 9 1 0 0.257603 -1.157198 1.358599 10 1 0 0.687952 -2.169443 -0.007980 11 1 0 0.985199 -0.182963 -1.440516 12 6 0 2.464932 -0.039587 0.100546 13 1 0 2.965753 -0.967897 -0.180117 14 1 0 3.010049 0.788844 -0.357764 15 1 0 2.536038 0.068004 1.186618 16 1 0 0.658442 2.124901 -0.650811 17 1 0 0.569733 1.644574 0.979091 18 1 0 -1.615142 2.247093 0.117004 19 1 0 -2.292960 0.175000 1.142762 20 1 0 -2.876622 0.276612 -0.450445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869427 2.2311114 1.6029777 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1174761930 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.934402 0.102823 0.087004 2 C 2 1.9255 1.100 -1.118845 1.282917 0.024280 3 C 3 1.9255 1.100 0.316906 1.273907 -0.044651 4 C 4 1.9255 1.100 1.004900 -0.063031 -0.352187 5 C 5 1.9255 1.100 0.213972 -1.224809 0.265388 6 C 6 1.9255 1.100 -1.245526 -1.231383 -0.198499 7 H 7 1.4430 1.100 -1.293027 -1.420514 -1.273963 8 H 8 1.4430 1.100 -1.804630 -2.032030 0.286240 9 H 9 1.4430 1.100 0.257603 -1.157198 1.358599 10 H 10 1.4430 1.100 0.687952 -2.169443 -0.007980 11 H 11 1.4430 1.100 0.985199 -0.182963 -1.440516 12 C 12 1.9255 1.100 2.464932 -0.039587 0.100546 13 H 13 1.4430 1.100 2.965753 -0.967897 -0.180117 14 H 14 1.4430 1.100 3.010049 0.788844 -0.357764 15 H 15 1.4430 1.100 2.536038 0.068004 1.186618 16 H 16 1.4430 1.100 0.658442 2.124901 -0.650811 17 H 17 1.4430 1.100 0.569733 1.644574 0.979091 18 H 18 1.4430 1.100 -1.615142 2.247093 0.117004 19 H 19 1.4430 1.100 -2.292960 0.175000 1.142762 20 H 20 1.4430 1.100 -2.876622 0.276612 -0.450445 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000068 0.000040 -0.000115 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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1396. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1142 365. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1396. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1188 593. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -274.436522619 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0052 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 -0.000048060 0.000096899 0.000073080 2 6 0.000123649 -0.000083431 -0.000037556 3 6 -0.000118644 0.000207507 0.000027884 4 6 0.000017927 -0.000005300 -0.000022932 5 6 -0.000035988 -0.000069944 0.000022186 6 6 0.000007623 0.000003093 0.000035094 7 1 0.000004286 -0.000003935 -0.000017308 8 1 0.000000549 -0.000035700 0.000018634 9 1 -0.000011953 -0.000012652 -0.000011129 10 1 -0.000016467 -0.000001588 0.000005225 11 1 0.000004476 0.000000477 0.000010685 12 6 -0.000040108 -0.000038427 -0.000013702 13 1 -0.000001639 -0.000022288 -0.000010845 14 1 0.000016626 -0.000004518 -0.000011309 15 1 0.000005809 -0.000013985 -0.000004879 16 1 0.000060930 0.000010091 -0.000022690 17 1 0.000036537 -0.000084327 0.000010622 18 1 -0.000004708 0.000070110 -0.000001468 19 1 -0.000016622 -0.000029251 -0.000052449 20 1 0.000015778 0.000017170 0.000002855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207507 RMS 0.000047804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099452 RMS 0.000021295 Search for a local minimum. Step number 13 out of a maximum of 120 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 9 10 11 12 13 DE= -3.44D-06 DEPred=-2.63D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 1.0948D+00 1.0899D-01 Trust test= 1.31D+00 RLast= 3.63D-02 DXMaxT set to 6.51D-01 ITU= 1 1 1 -1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00171 0.00273 0.00360 0.00519 0.01526 Eigenvalues --- 0.01906 0.03004 0.03178 0.03325 0.03774 Eigenvalues --- 0.04413 0.04521 0.04791 0.04880 0.05401 Eigenvalues --- 0.05435 0.05524 0.05713 0.07507 0.07920 Eigenvalues --- 0.08157 0.08627 0.09959 0.10469 0.11393 Eigenvalues --- 0.12447 0.14720 0.15930 0.15954 0.16009 Eigenvalues --- 0.16042 0.17470 0.19074 0.21442 0.24954 Eigenvalues --- 0.26474 0.27414 0.27739 0.28322 0.28785 Eigenvalues --- 0.29985 0.31458 0.31766 0.31890 0.31941 Eigenvalues --- 0.31992 0.32043 0.32051 0.32105 0.32150 Eigenvalues --- 0.32178 0.32465 0.34181 0.36605 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-5.52719311D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92149 0.42439 -0.59993 0.10013 0.15475 RFO-DIIS coefs: -0.00084 Iteration 1 RMS(Cart)= 0.00059504 RMS(Int)= 0.00001016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00001016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71338 -0.00002 -0.00020 0.00018 -0.00002 2.71336 R2 2.88836 -0.00006 -0.00027 0.00025 -0.00002 2.88833 R3 2.11142 0.00006 0.00039 -0.00023 0.00016 2.11159 R4 2.07598 -0.00002 -0.00018 0.00013 -0.00005 2.07592 R5 2.71636 -0.00003 -0.00026 0.00008 -0.00017 2.71618 R6 2.05672 -0.00003 -0.00022 0.00012 -0.00009 2.05662 R7 2.90017 -0.00009 -0.00034 0.00019 -0.00014 2.90003 R8 2.07721 -0.00004 -0.00021 0.00007 -0.00014 2.07707 R9 2.11224 0.00010 0.00041 -0.00007 0.00034 2.11258 R10 2.90102 -0.00003 -0.00024 0.00006 -0.00018 2.90084 R11 2.06943 0.00001 -0.00012 0.00014 0.00002 2.06945 R12 2.88900 -0.00004 -0.00029 0.00016 -0.00013 2.88887 R13 2.89404 -0.00005 -0.00033 0.00016 -0.00018 2.89386 R14 2.07146 -0.00000 -0.00012 0.00012 -0.00000 2.07146 R15 2.06294 -0.00001 -0.00007 0.00005 -0.00001 2.06292 R16 2.06547 -0.00001 -0.00013 0.00009 -0.00004 2.06543 R17 2.06024 -0.00001 -0.00015 0.00012 -0.00003 2.06021 R18 2.06262 -0.00001 -0.00005 0.00003 -0.00003 2.06259 R19 2.06448 -0.00000 -0.00009 0.00007 -0.00002 2.06446 R20 2.06680 0.00000 -0.00011 0.00012 0.00001 2.06681 A1 2.04123 -0.00003 -0.00030 0.00025 -0.00001 2.04122 A2 1.74209 0.00003 0.00035 0.00045 0.00079 1.74288 A3 1.91322 0.00002 0.00029 -0.00041 -0.00012 1.91309 A4 1.95792 -0.00002 -0.00037 0.00004 -0.00033 1.95759 A5 2.01891 0.00000 -0.00010 -0.00005 -0.00017 2.01875 A6 1.74855 -0.00000 0.00022 -0.00028 -0.00005 1.74850 A7 2.17035 0.00003 0.00053 -0.00036 0.00021 2.17056 A8 2.05484 -0.00003 -0.00022 0.00009 -0.00014 2.05470 A9 2.05455 -0.00001 -0.00020 0.00024 0.00003 2.05458 A10 2.05199 -0.00001 -0.00021 0.00022 0.00006 2.05205 A11 1.90915 0.00005 0.00042 -0.00003 0.00038 1.90954 A12 1.75171 -0.00000 0.00029 -0.00019 0.00009 1.75180 A13 2.00935 -0.00002 -0.00019 0.00006 -0.00014 2.00921 A14 1.95090 -0.00001 -0.00047 0.00012 -0.00034 1.95056 A15 1.74981 0.00000 0.00022 -0.00029 -0.00007 1.74974 A16 1.92590 -0.00000 0.00002 -0.00008 -0.00004 1.92586 A17 1.86136 -0.00000 -0.00003 0.00006 0.00003 1.86139 A18 1.93417 -0.00002 -0.00037 0.00015 -0.00024 1.93393 A19 1.88352 0.00001 0.00023 0.00000 0.00022 1.88374 A20 1.96547 0.00001 0.00009 -0.00015 -0.00006 1.96541 A21 1.88932 0.00001 0.00008 0.00003 0.00011 1.88943 A22 1.95239 0.00001 0.00023 0.00006 0.00028 1.95267 A23 1.91136 0.00001 0.00011 -0.00003 0.00008 1.91144 A24 1.90755 -0.00001 -0.00019 -0.00004 -0.00023 1.90732 A25 1.91802 -0.00001 0.00001 0.00001 0.00002 1.91804 A26 1.91157 -0.00001 -0.00014 -0.00008 -0.00022 1.91134 A27 1.86067 0.00001 -0.00002 0.00009 0.00006 1.86073 A28 1.94894 -0.00000 0.00013 -0.00004 0.00011 1.94905 A29 1.89152 0.00001 0.00018 0.00002 0.00020 1.89172 A30 1.90378 -0.00001 -0.00048 0.00021 -0.00028 1.90351 A31 1.91793 0.00000 0.00010 0.00008 0.00017 1.91811 A32 1.93607 0.00000 -0.00013 -0.00014 -0.00027 1.93581 A33 1.86306 0.00000 0.00019 -0.00013 0.00006 1.86312 A34 1.92731 -0.00001 0.00002 -0.00004 -0.00002 1.92729 A35 1.94328 0.00001 0.00014 -0.00005 0.00009 1.94337 A36 1.93657 0.00001 -0.00009 0.00016 0.00007 1.93664 A37 1.88401 -0.00000 -0.00007 -0.00002 -0.00009 1.88392 A38 1.88513 -0.00000 -0.00001 -0.00006 -0.00007 1.88506 A39 1.88552 -0.00000 -0.00000 0.00001 0.00001 1.88552 D1 -0.20586 0.00002 0.00181 -0.00023 0.00158 -0.20429 D2 3.02709 -0.00001 0.00002 0.00022 0.00024 3.02733 D3 1.90919 0.00000 0.00147 0.00025 0.00172 1.91092 D4 -1.14104 -0.00002 -0.00032 0.00071 0.00039 -1.14065 D5 -2.54827 0.00002 0.00195 0.00002 0.00197 -2.54631 D6 0.68468 -0.00001 0.00016 0.00048 0.00063 0.68531 D7 0.56660 -0.00001 -0.00110 -0.00010 -0.00121 0.56539 D8 -1.54836 -0.00001 -0.00144 -0.00019 -0.00164 -1.55000 D9 2.71272 -0.00001 -0.00151 -0.00015 -0.00167 2.71105 D10 -1.43085 -0.00001 -0.00111 -0.00088 -0.00200 -1.43285 D11 2.73737 -0.00002 -0.00145 -0.00097 -0.00243 2.73495 D12 0.71527 -0.00002 -0.00152 -0.00094 -0.00246 0.71281 D13 2.86143 0.00000 -0.00108 -0.00052 -0.00160 2.85983 D14 0.74647 -0.00000 -0.00142 -0.00060 -0.00202 0.74445 D15 -1.27564 -0.00000 -0.00149 -0.00057 -0.00206 -1.27769 D16 0.22280 -0.00002 -0.00169 0.00046 -0.00122 0.22157 D17 2.55723 -0.00002 -0.00172 0.00074 -0.00097 2.55626 D18 -1.89602 -0.00000 -0.00123 0.00033 -0.00090 -1.89691 D19 -3.01014 0.00000 0.00010 0.00000 0.00010 -3.01004 D20 -0.67571 0.00001 0.00007 0.00028 0.00036 -0.67536 D21 1.15423 0.00002 0.00056 -0.00013 0.00043 1.15466 D22 -0.59119 0.00002 0.00090 -0.00035 0.00056 -0.59063 D23 1.45014 0.00002 0.00116 -0.00035 0.00082 1.45096 D24 -2.78041 0.00002 0.00104 -0.00020 0.00084 -2.77957 D25 -2.88079 -0.00002 0.00066 -0.00061 0.00005 -2.88074 D26 -0.83946 -0.00001 0.00092 -0.00061 0.00031 -0.83915 D27 1.21318 -0.00001 0.00080 -0.00047 0.00033 1.21351 D28 1.42099 -0.00000 0.00081 -0.00036 0.00046 1.42144 D29 -2.82087 0.00000 0.00107 -0.00036 0.00072 -2.82015 D30 -0.76823 0.00000 0.00095 -0.00022 0.00074 -0.76749 D31 0.96950 0.00001 -0.00017 -0.00001 -0.00017 0.96933 D32 -1.16130 0.00001 -0.00041 -0.00004 -0.00044 -1.16174 D33 3.08952 -0.00000 -0.00033 -0.00010 -0.00043 3.08909 D34 -1.05803 0.00001 -0.00027 -0.00005 -0.00031 -1.05835 D35 3.09435 0.00000 -0.00051 -0.00007 -0.00058 3.09377 D36 1.06198 -0.00000 -0.00043 -0.00013 -0.00057 1.06141 D37 3.14086 -0.00001 -0.00057 0.00001 -0.00055 3.14031 D38 1.01006 -0.00001 -0.00081 -0.00001 -0.00082 1.00923 D39 -1.02231 -0.00002 -0.00073 -0.00008 -0.00081 -1.02312 D40 -3.07649 0.00000 0.00005 0.00010 0.00016 -3.07634 D41 -0.98382 -0.00000 0.00007 0.00002 0.00009 -0.98372 D42 1.11698 0.00000 0.00010 0.00010 0.00021 1.11719 D43 1.03989 0.00001 0.00024 0.00020 0.00043 1.04033 D44 3.13257 0.00001 0.00026 0.00012 0.00037 3.13294 D45 -1.04982 0.00001 0.00029 0.00020 0.00049 -1.04934 D46 -1.04102 -0.00001 -0.00015 0.00027 0.00012 -1.04090 D47 1.05165 -0.00001 -0.00013 0.00019 0.00006 1.05171 D48 -3.13074 -0.00000 -0.00010 0.00027 0.00018 -3.13056 D49 -0.96554 -0.00002 0.00025 0.00024 0.00047 -0.96507 D50 1.13401 -0.00001 0.00064 0.00028 0.00091 1.13493 D51 -3.09316 -0.00000 0.00086 0.00009 0.00094 -3.09222 D52 1.16144 -0.00000 0.00055 0.00024 0.00078 1.16222 D53 -3.02219 0.00000 0.00094 0.00028 0.00122 -3.02097 D54 -0.96617 0.00001 0.00115 0.00009 0.00124 -0.96493 D55 -3.08324 -0.00000 0.00044 0.00030 0.00073 -3.08251 D56 -0.98368 0.00001 0.00083 0.00034 0.00117 -0.98251 D57 1.07233 0.00001 0.00105 0.00015 0.00120 1.07353 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002545 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-2.197737D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016377 0.141265 0.080413 2 6 0 0.133577 -0.166773 1.474790 3 6 0 1.297771 0.151552 2.255348 4 6 0 2.320150 1.119061 1.643996 5 6 0 2.388577 0.931493 0.121979 6 6 0 1.014008 1.087902 -0.534661 7 1 0 0.657102 2.113517 -0.410826 8 1 0 1.071880 0.902759 -1.607481 9 1 0 2.800895 -0.058049 -0.106899 10 1 0 3.079915 1.663027 -0.300648 11 1 0 1.952193 2.131166 1.842757 12 6 0 3.683982 0.964520 2.317113 13 1 0 4.388286 1.699886 1.924030 14 1 0 3.613064 1.110454 3.397459 15 1 0 4.098867 -0.031191 2.136488 16 1 0 0.994290 0.383414 3.286002 17 1 0 1.728660 -0.869836 2.399802 18 1 0 -0.651677 -0.750145 1.951749 19 1 0 0.046382 -0.887717 -0.350688 20 1 0 -1.067489 0.377853 -0.133975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435848 0.000000 3 C 2.541148 1.437341 0.000000 4 C 2.976615 2.542264 1.534628 0.000000 5 C 2.531796 2.849791 2.519807 1.535057 0.000000 6 C 1.528441 2.527303 2.956590 2.540380 1.531365 7 H 2.141183 3.004887 3.371683 2.824352 2.163115 8 H 2.147827 3.394805 3.941673 3.489566 2.173832 9 H 2.830519 3.102926 2.807761 2.163871 1.096168 10 H 3.471021 3.896313 3.463193 2.157494 1.091652 11 H 3.307693 2.953521 2.125410 1.095105 2.142598 12 C 4.401503 3.820302 2.521653 1.528727 2.549074 13 H 5.022876 4.667846 3.472520 2.166325 2.799403 14 H 5.011483 4.175499 2.753996 2.178607 3.501452 15 H 4.603522 4.022406 2.809566 2.174732 2.812490 16 H 3.369850 2.079429 1.099140 2.235009 3.500782 17 H 3.073605 1.973382 1.117929 2.208351 2.978045 18 H 2.167975 1.088318 2.169234 3.524259 3.926717 19 H 1.117404 1.964620 3.072048 3.629869 3.003134 20 H 1.098532 2.080216 3.369648 3.897008 3.509476 6 7 8 9 10 6 C 0.000000 7 H 1.092979 0.000000 8 H 1.090215 1.752129 0.000000 9 H 2.165445 3.066581 2.482820 0.000000 10 H 2.157198 2.466800 2.513568 1.754278 0.000000 11 H 2.760563 2.599271 3.766706 3.051903 2.466799 12 C 3.908529 4.233656 4.714799 2.775125 2.775875 13 H 4.219650 4.420903 4.909739 3.120067 2.581160 14 H 4.713509 4.924112 5.616954 3.782266 3.776980 15 H 4.231284 4.788979 4.904306 2.591956 3.138195 16 H 3.885121 4.095545 4.921576 3.869172 4.341808 17 H 3.599242 4.236538 4.430775 2.844685 3.941283 18 H 3.512145 3.936397 4.286124 4.078883 4.982115 19 H 2.207536 3.063331 2.415984 2.887062 3.963726 20 H 2.235475 2.462395 2.650215 3.892960 4.345159 11 12 13 14 15 11 H 0.000000 12 C 2.141301 0.000000 13 H 2.475310 1.091477 0.000000 14 H 2.493480 1.092463 1.766180 0.000000 15 H 3.061090 1.093707 1.767917 1.769013 0.000000 16 H 2.460725 2.917340 3.886808 2.720108 3.336417 17 H 3.060437 2.682347 3.728732 2.909957 2.527951 18 H 3.885096 4.676698 5.603985 4.872363 4.808190 19 H 4.190104 4.876482 5.542758 5.546396 4.831388 20 H 4.012488 5.378521 5.979017 5.908917 5.658052 16 17 18 19 20 16 H 0.000000 17 H 1.701554 0.000000 18 H 2.402997 2.425094 0.000000 19 H 3.967344 3.224217 2.409861 0.000000 20 H 3.993396 3.974318 2.407389 1.699806 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934427 0.103162 0.086796 2 6 0 -1.118449 1.282990 0.024776 3 6 0 0.317173 1.273797 -0.044894 4 6 0 1.004902 -0.063194 -0.352415 5 6 0 0.213803 -1.224723 0.265172 6 6 0 -1.245750 -1.231234 -0.198230 7 1 0 -1.293833 -1.421285 -1.273484 8 1 0 -1.804721 -2.031325 0.287541 9 1 0 0.257794 -1.157417 1.358387 10 1 0 0.687514 -2.169347 -0.008665 11 1 0 0.985413 -0.183036 -1.440768 12 6 0 2.464732 -0.039792 0.100747 13 1 0 2.965642 -0.968024 -0.179957 14 1 0 3.010052 0.788676 -0.357230 15 1 0 2.535583 0.067529 1.186867 16 1 0 0.658883 2.124568 -0.651139 17 1 0 0.570717 1.644420 0.978883 18 1 0 -1.614595 2.247198 0.117401 19 1 0 -2.294409 0.174743 1.142202 20 1 0 -2.875934 0.277268 -0.451742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872805 2.2312252 1.6030789 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1252209436 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ 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= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.934427 0.103162 0.086796 2 C 2 1.9255 1.100 -1.118449 1.282990 0.024776 3 C 3 1.9255 1.100 0.317173 1.273797 -0.044894 4 C 4 1.9255 1.100 1.004902 -0.063194 -0.352415 5 C 5 1.9255 1.100 0.213803 -1.224723 0.265172 6 C 6 1.9255 1.100 -1.245750 -1.231234 -0.198230 7 H 7 1.4430 1.100 -1.293833 -1.421285 -1.273484 8 H 8 1.4430 1.100 -1.804721 -2.031325 0.287541 9 H 9 1.4430 1.100 0.257794 -1.157417 1.358387 10 H 10 1.4430 1.100 0.687514 -2.169347 -0.008665 11 H 11 1.4430 1.100 0.985413 -0.183036 -1.440768 12 C 12 1.9255 1.100 2.464732 -0.039792 0.100747 13 H 13 1.4430 1.100 2.965642 -0.968024 -0.179957 14 H 14 1.4430 1.100 3.010052 0.788676 -0.357230 15 H 15 1.4430 1.100 2.535583 0.067529 1.186867 16 H 16 1.4430 1.100 0.658883 2.124568 -0.651139 17 H 17 1.4430 1.100 0.570717 1.644420 0.978883 18 H 18 1.4430 1.100 -1.614595 2.247198 0.117401 19 H 19 1.4430 1.100 -2.294409 0.174743 1.142202 20 H 20 1.4430 1.100 -2.875934 0.277268 -0.451742 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000005 0.000007 0.000071 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1208 635. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1018 80. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -274.436523031 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0052 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 0.000055383 -0.000003999 0.000005438 2 6 0.000012366 0.000005345 -0.000001734 3 6 -0.000009970 0.000089143 0.000001193 4 6 -0.000008284 -0.000028496 0.000002734 5 6 0.000012562 -0.000017833 -0.000002584 6 6 -0.000020507 -0.000010169 0.000006647 7 1 0.000003898 0.000003281 -0.000003890 8 1 -0.000000932 -0.000007756 -0.000001952 9 1 -0.000014668 -0.000014649 -0.000000741 10 1 0.000005756 -0.000014946 -0.000012077 11 1 0.000010697 -0.000002605 -0.000003268 12 6 0.000010467 -0.000009294 -0.000008680 13 1 0.000011058 -0.000014907 -0.000015379 14 1 0.000009721 -0.000005406 -0.000003238 15 1 -0.000004457 -0.000014915 -0.000005382 16 1 0.000014742 0.000000273 0.000008723 17 1 -0.000019477 -0.000014578 -0.000001590 18 1 -0.000008238 0.000021674 0.000010667 19 1 -0.000037222 0.000030387 0.000010768 20 1 -0.000022896 0.000009449 0.000014344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089143 RMS 0.000018437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000028208 RMS 0.000006464 Search for a local minimum. Step number 14 out of a maximum of 120 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 9 10 11 12 13 14 DE= -4.12D-07 DEPred=-2.20D-07 R= 1.87D+00 Trust test= 1.87D+00 RLast= 8.05D-03 DXMaxT set to 6.51D-01 ITU= 0 1 1 1 -1 1 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00186 0.00273 0.00323 0.00501 0.01383 Eigenvalues --- 0.01907 0.02974 0.03104 0.03427 0.03925 Eigenvalues --- 0.04470 0.04510 0.04795 0.04869 0.05392 Eigenvalues --- 0.05442 0.05524 0.05718 0.07441 0.07879 Eigenvalues --- 0.08153 0.08271 0.09953 0.10497 0.11248 Eigenvalues --- 0.12469 0.14654 0.15902 0.15957 0.16023 Eigenvalues --- 0.16056 0.17448 0.19068 0.21249 0.25268 Eigenvalues --- 0.26540 0.27470 0.27735 0.28322 0.28767 Eigenvalues --- 0.30389 0.30760 0.31733 0.31786 0.31926 Eigenvalues --- 0.31967 0.32030 0.32052 0.32082 0.32154 Eigenvalues --- 0.32175 0.32280 0.34283 0.36127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-7.70166093D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29822 -0.41862 0.19850 -0.10932 0.01330 RFO-DIIS coefs: 0.02329 -0.00537 Iteration 1 RMS(Cart)= 0.00025675 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 -0.00001 -0.00014 0.00012 -0.00002 2.71334 R2 2.88833 -0.00002 -0.00027 0.00021 -0.00007 2.88827 R3 2.11159 -0.00002 0.00016 -0.00021 -0.00006 2.11153 R4 2.07592 0.00001 -0.00005 0.00012 0.00006 2.07599 R5 2.71618 -0.00001 -0.00012 0.00005 -0.00007 2.71611 R6 2.05662 -0.00000 -0.00007 0.00006 -0.00001 2.05661 R7 2.90003 -0.00003 -0.00036 0.00023 -0.00013 2.89990 R8 2.07707 -0.00000 -0.00008 0.00008 0.00001 2.07708 R9 2.11258 0.00001 0.00017 -0.00008 0.00008 2.11266 R10 2.90084 0.00001 -0.00003 0.00004 0.00001 2.90085 R11 2.06945 -0.00000 -0.00003 0.00003 -0.00000 2.06944 R12 2.88887 -0.00000 -0.00005 0.00005 -0.00000 2.88887 R13 2.89386 0.00000 -0.00005 0.00006 0.00001 2.89387 R14 2.07146 -0.00000 -0.00003 0.00002 -0.00001 2.07145 R15 2.06292 0.00000 -0.00007 0.00008 0.00001 2.06293 R16 2.06543 0.00000 -0.00004 0.00004 0.00000 2.06543 R17 2.06021 0.00000 -0.00004 0.00005 0.00001 2.06022 R18 2.06259 0.00000 -0.00005 0.00006 0.00001 2.06260 R19 2.06446 0.00000 -0.00004 0.00005 0.00001 2.06447 R20 2.06681 -0.00000 -0.00003 0.00003 -0.00000 2.06680 A1 2.04122 0.00000 -0.00008 0.00012 0.00004 2.04126 A2 1.74288 0.00001 0.00005 0.00026 0.00031 1.74319 A3 1.91309 -0.00001 0.00009 -0.00033 -0.00024 1.91286 A4 1.95759 0.00000 0.00011 0.00002 0.00013 1.95772 A5 2.01875 0.00001 -0.00002 0.00002 -0.00000 2.01874 A6 1.74850 -0.00001 -0.00014 -0.00009 -0.00023 1.74827 A7 2.17056 0.00001 0.00022 -0.00019 0.00003 2.17060 A8 2.05470 -0.00000 -0.00013 0.00010 -0.00003 2.05467 A9 2.05458 -0.00000 -0.00008 0.00009 0.00001 2.05459 A10 2.05205 0.00000 -0.00011 0.00012 0.00001 2.05206 A11 1.90954 0.00001 0.00018 -0.00002 0.00016 1.90969 A12 1.75180 -0.00002 -0.00002 -0.00022 -0.00024 1.75156 A13 2.00921 0.00000 -0.00005 0.00021 0.00015 2.00936 A14 1.95056 0.00001 0.00009 -0.00009 0.00000 1.95056 A15 1.74974 -0.00000 -0.00008 -0.00010 -0.00017 1.74957 A16 1.92586 0.00000 -0.00005 0.00002 -0.00003 1.92583 A17 1.86139 -0.00000 0.00005 -0.00008 -0.00003 1.86136 A18 1.93393 0.00001 -0.00011 0.00016 0.00005 1.93398 A19 1.88374 0.00000 0.00010 -0.00007 0.00003 1.88377 A20 1.96541 -0.00000 -0.00001 -0.00000 -0.00001 1.96540 A21 1.88943 -0.00000 0.00003 -0.00004 -0.00002 1.88942 A22 1.95267 -0.00000 0.00002 -0.00002 -0.00000 1.95267 A23 1.91144 0.00000 0.00004 -0.00005 -0.00001 1.91143 A24 1.90732 0.00000 -0.00003 0.00006 0.00003 1.90735 A25 1.91804 -0.00000 -0.00005 0.00000 -0.00004 1.91799 A26 1.91134 -0.00000 -0.00004 0.00003 -0.00001 1.91134 A27 1.86073 0.00000 0.00005 -0.00001 0.00003 1.86076 A28 1.94905 -0.00001 0.00001 -0.00002 -0.00001 1.94904 A29 1.89172 0.00000 0.00011 -0.00007 0.00004 1.89176 A30 1.90351 0.00000 -0.00011 0.00013 0.00002 1.90352 A31 1.91811 0.00000 0.00007 -0.00005 0.00002 1.91812 A32 1.93581 0.00000 -0.00007 0.00001 -0.00006 1.93575 A33 1.86312 -0.00000 0.00000 -0.00000 0.00000 1.86313 A34 1.92729 -0.00000 -0.00007 0.00007 -0.00000 1.92729 A35 1.94337 0.00000 0.00005 -0.00003 0.00001 1.94338 A36 1.93664 -0.00000 0.00001 -0.00003 -0.00002 1.93662 A37 1.88392 0.00000 0.00000 -0.00000 0.00000 1.88392 A38 1.88506 0.00000 0.00002 -0.00002 0.00000 1.88506 A39 1.88552 0.00000 -0.00000 0.00001 0.00001 1.88553 D1 -0.20429 -0.00000 0.00053 -0.00002 0.00051 -0.20378 D2 3.02733 -0.00000 0.00030 -0.00000 0.00030 3.02763 D3 1.91092 0.00001 0.00066 0.00025 0.00091 1.91183 D4 -1.14065 0.00001 0.00043 0.00027 0.00070 -1.13995 D5 -2.54631 -0.00000 0.00055 0.00017 0.00072 -2.54559 D6 0.68531 -0.00000 0.00032 0.00019 0.00051 0.68582 D7 0.56539 0.00000 -0.00040 0.00007 -0.00034 0.56505 D8 -1.55000 0.00000 -0.00057 0.00019 -0.00038 -1.55037 D9 2.71105 0.00000 -0.00057 0.00016 -0.00041 2.71064 D10 -1.43285 -0.00001 -0.00049 -0.00038 -0.00087 -1.43372 D11 2.73495 -0.00001 -0.00065 -0.00025 -0.00091 2.73404 D12 0.71281 -0.00001 -0.00066 -0.00028 -0.00094 0.71187 D13 2.85983 -0.00000 -0.00038 -0.00029 -0.00067 2.85916 D14 0.74445 -0.00000 -0.00054 -0.00017 -0.00071 0.74374 D15 -1.27769 -0.00000 -0.00054 -0.00020 -0.00074 -1.27843 D16 0.22157 -0.00001 -0.00031 -0.00005 -0.00036 0.22122 D17 2.55626 0.00001 -0.00031 0.00036 0.00005 2.55631 D18 -1.89691 -0.00000 -0.00035 0.00016 -0.00019 -1.89711 D19 -3.01004 -0.00001 -0.00008 -0.00007 -0.00015 -3.01019 D20 -0.67536 0.00001 -0.00008 0.00034 0.00026 -0.67510 D21 1.15466 -0.00000 -0.00012 0.00014 0.00002 1.15468 D22 -0.59063 0.00001 -0.00000 0.00005 0.00004 -0.59059 D23 1.45096 0.00001 0.00012 -0.00007 0.00005 1.45101 D24 -2.77957 0.00001 0.00012 -0.00008 0.00004 -2.77953 D25 -2.88074 -0.00001 -0.00011 -0.00028 -0.00038 -2.88112 D26 -0.83915 -0.00000 0.00002 -0.00040 -0.00038 -0.83953 D27 1.21351 -0.00001 0.00002 -0.00041 -0.00039 1.21312 D28 1.42144 -0.00001 -0.00004 -0.00023 -0.00027 1.42118 D29 -2.82015 -0.00001 0.00008 -0.00035 -0.00026 -2.82041 D30 -0.76749 -0.00001 0.00008 -0.00036 -0.00027 -0.76776 D31 0.96933 -0.00000 0.00016 -0.00006 0.00011 0.96944 D32 -1.16174 -0.00000 0.00018 -0.00001 0.00017 -1.16157 D33 3.08909 -0.00000 0.00011 0.00001 0.00012 3.08921 D34 -1.05835 0.00000 0.00007 0.00007 0.00014 -1.05821 D35 3.09377 0.00000 0.00009 0.00012 0.00020 3.09397 D36 1.06141 -0.00000 0.00002 0.00013 0.00015 1.06157 D37 3.14031 0.00000 -0.00002 0.00017 0.00015 3.14045 D38 1.00923 0.00000 -0.00001 0.00022 0.00021 1.00944 D39 -1.02312 0.00000 -0.00008 0.00023 0.00016 -1.02296 D40 -3.07634 0.00000 -0.00002 0.00006 0.00005 -3.07629 D41 -0.98372 0.00000 -0.00003 0.00009 0.00006 -0.98366 D42 1.11719 0.00000 0.00000 0.00006 0.00006 1.11725 D43 1.04033 0.00000 0.00014 -0.00008 0.00006 1.04038 D44 3.13294 0.00000 0.00012 -0.00006 0.00007 3.13301 D45 -1.04934 0.00000 0.00015 -0.00008 0.00007 -1.04927 D46 -1.04090 -0.00000 -0.00000 0.00004 0.00004 -1.04086 D47 1.05171 -0.00000 -0.00001 0.00006 0.00005 1.05176 D48 -3.13056 -0.00000 0.00002 0.00003 0.00005 -3.13051 D49 -0.96507 -0.00000 0.00005 0.00000 0.00005 -0.96502 D50 1.13493 -0.00000 0.00023 -0.00013 0.00010 1.13502 D51 -3.09222 -0.00000 0.00024 -0.00016 0.00008 -3.09214 D52 1.16222 -0.00000 0.00009 -0.00008 0.00001 1.16223 D53 -3.02097 -0.00000 0.00027 -0.00022 0.00005 -3.02091 D54 -0.96493 -0.00000 0.00028 -0.00024 0.00003 -0.96489 D55 -3.08251 -0.00000 0.00010 -0.00008 0.00002 -3.08249 D56 -0.98251 -0.00000 0.00028 -0.00022 0.00007 -0.98244 D57 1.07353 -0.00000 0.00029 -0.00024 0.00005 1.07357 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-3.788680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4358 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1174 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0985 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4373 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5346 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,17) 1.1179 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5351 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0951 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5287 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0962 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0917 -DE/DX = 0.0 ! ! R16 R(6,7) 1.093 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0925 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.9532 -DE/DX = 0.0 ! ! A2 A(2,1,19) 99.8599 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.6123 -DE/DX = 0.0 ! ! A4 A(6,1,19) 112.1615 -DE/DX = 0.0 ! ! A5 A(6,1,20) 115.6656 -DE/DX = 0.0 ! ! A6 A(19,1,20) 100.1818 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.364 -DE/DX = 0.0 ! ! A8 A(1,2,18) 117.7257 -DE/DX = 0.0 ! ! A9 A(3,2,18) 117.7186 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.5737 -DE/DX = 0.0 ! ! A11 A(2,3,16) 109.4085 -DE/DX = 0.0 ! ! A12 A(2,3,17) 100.3708 -DE/DX = 0.0 ! ! A13 A(4,3,16) 115.1191 -DE/DX = 0.0 ! ! A14 A(4,3,17) 111.7591 -DE/DX = 0.0 ! ! A15 A(16,3,17) 100.2527 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3436 -DE/DX = 0.0 ! ! A17 A(3,4,11) 106.6496 -DE/DX = 0.0 ! ! A18 A(3,4,12) 110.806 -DE/DX = 0.0 ! ! A19 A(5,4,11) 107.9306 -DE/DX = 0.0 ! ! A20 A(5,4,12) 112.6097 -DE/DX = 0.0 ! ! A21 A(11,4,12) 108.2566 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.8797 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.5175 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.2811 -DE/DX = 0.0 ! ! A25 A(6,5,9) 109.8953 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.512 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.6119 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.6726 -DE/DX = 0.0 ! ! A29 A(1,6,7) 108.3876 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.0628 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.8993 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.9136 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.7492 -DE/DX = 0.0 ! ! A34 A(4,12,13) 110.4257 -DE/DX = 0.0 ! ! A35 A(4,12,14) 111.3467 -DE/DX = 0.0 ! ! A36 A(4,12,15) 110.9613 -DE/DX = 0.0 ! ! A37 A(13,12,14) 107.9407 -DE/DX = 0.0 ! ! A38 A(13,12,15) 108.0058 -DE/DX = 0.0 ! ! A39 A(14,12,15) 108.0325 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.7048 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 173.4534 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 109.4875 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) -65.3543 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -145.8927 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 39.2655 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.3944 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -88.8082 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 155.3317 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -82.0964 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) 156.701 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 40.8409 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 163.8563 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 42.6537 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) -73.2064 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 12.6953 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) 146.4627 -DE/DX = 0.0 ! ! D18 D(1,2,3,17) -108.6852 -DE/DX = 0.0 ! ! D19 D(18,2,3,4) -172.4626 -DE/DX = 0.0 ! ! D20 D(18,2,3,16) -38.6952 -DE/DX = 0.0 ! ! D21 D(18,2,3,17) 66.1569 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -33.8408 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 83.1338 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -159.2576 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) -165.0544 -DE/DX = 0.0 ! ! D26 D(16,3,4,11) -48.0798 -DE/DX = 0.0 ! ! D27 D(16,3,4,12) 69.5288 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) 81.4428 -DE/DX = 0.0 ! ! D29 D(17,3,4,11) -161.5826 -DE/DX = 0.0 ! ! D30 D(17,3,4,12) -43.9741 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 55.5388 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -66.5628 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 176.9921 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -60.6387 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 177.2597 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 60.8146 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 179.9263 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 57.8247 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -58.6204 -DE/DX = 0.0 ! ! D40 D(3,4,12,13) -176.261 -DE/DX = 0.0 ! ! D41 D(3,4,12,14) -56.3631 -DE/DX = 0.0 ! ! D42 D(3,4,12,15) 64.0102 -DE/DX = 0.0 ! ! D43 D(5,4,12,13) 59.6063 -DE/DX = 0.0 ! ! D44 D(5,4,12,14) 179.5042 -DE/DX = 0.0 ! ! D45 D(5,4,12,15) -60.1225 -DE/DX = 0.0 ! ! D46 D(11,4,12,13) -59.6392 -DE/DX = 0.0 ! ! D47 D(11,4,12,14) 60.2588 -DE/DX = 0.0 ! ! D48 D(11,4,12,15) -179.3679 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -55.2945 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 65.0265 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) -177.1712 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 66.5905 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -173.0886 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -55.2862 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) -176.6146 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) -56.2936 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) 61.5087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016377 0.141265 0.080413 2 6 0 0.133577 -0.166773 1.474790 3 6 0 1.297771 0.151552 2.255348 4 6 0 2.320150 1.119061 1.643996 5 6 0 2.388577 0.931493 0.121979 6 6 0 1.014008 1.087902 -0.534661 7 1 0 0.657102 2.113517 -0.410826 8 1 0 1.071880 0.902759 -1.607481 9 1 0 2.800895 -0.058049 -0.106899 10 1 0 3.079915 1.663027 -0.300648 11 1 0 1.952193 2.131166 1.842757 12 6 0 3.683982 0.964520 2.317113 13 1 0 4.388286 1.699886 1.924030 14 1 0 3.613064 1.110454 3.397459 15 1 0 4.098867 -0.031191 2.136488 16 1 0 0.994290 0.383414 3.286002 17 1 0 1.728660 -0.869836 2.399802 18 1 0 -0.651677 -0.750145 1.951749 19 1 0 0.046382 -0.887717 -0.350688 20 1 0 -1.067489 0.377853 -0.133975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435848 0.000000 3 C 2.541148 1.437341 0.000000 4 C 2.976615 2.542264 1.534628 0.000000 5 C 2.531796 2.849791 2.519807 1.535057 0.000000 6 C 1.528441 2.527303 2.956590 2.540380 1.531365 7 H 2.141183 3.004887 3.371683 2.824352 2.163115 8 H 2.147827 3.394805 3.941673 3.489566 2.173832 9 H 2.830519 3.102926 2.807761 2.163871 1.096168 10 H 3.471021 3.896313 3.463193 2.157494 1.091652 11 H 3.307693 2.953521 2.125410 1.095105 2.142598 12 C 4.401503 3.820302 2.521653 1.528727 2.549074 13 H 5.022876 4.667846 3.472520 2.166325 2.799403 14 H 5.011483 4.175499 2.753996 2.178607 3.501452 15 H 4.603522 4.022406 2.809566 2.174732 2.812490 16 H 3.369850 2.079429 1.099140 2.235009 3.500782 17 H 3.073605 1.973382 1.117929 2.208351 2.978045 18 H 2.167975 1.088318 2.169234 3.524259 3.926717 19 H 1.117404 1.964620 3.072048 3.629869 3.003134 20 H 1.098532 2.080216 3.369648 3.897008 3.509476 6 7 8 9 10 6 C 0.000000 7 H 1.092979 0.000000 8 H 1.090215 1.752129 0.000000 9 H 2.165445 3.066581 2.482820 0.000000 10 H 2.157198 2.466800 2.513568 1.754278 0.000000 11 H 2.760563 2.599271 3.766706 3.051903 2.466799 12 C 3.908529 4.233656 4.714799 2.775125 2.775875 13 H 4.219650 4.420903 4.909739 3.120067 2.581160 14 H 4.713509 4.924112 5.616954 3.782266 3.776980 15 H 4.231284 4.788979 4.904306 2.591956 3.138195 16 H 3.885121 4.095545 4.921576 3.869172 4.341808 17 H 3.599242 4.236538 4.430775 2.844685 3.941283 18 H 3.512145 3.936397 4.286124 4.078883 4.982115 19 H 2.207536 3.063331 2.415984 2.887062 3.963726 20 H 2.235475 2.462395 2.650215 3.892960 4.345159 11 12 13 14 15 11 H 0.000000 12 C 2.141301 0.000000 13 H 2.475310 1.091477 0.000000 14 H 2.493480 1.092463 1.766180 0.000000 15 H 3.061090 1.093707 1.767917 1.769013 0.000000 16 H 2.460725 2.917340 3.886808 2.720108 3.336417 17 H 3.060437 2.682347 3.728732 2.909957 2.527951 18 H 3.885096 4.676698 5.603985 4.872363 4.808190 19 H 4.190104 4.876482 5.542758 5.546396 4.831388 20 H 4.012488 5.378521 5.979017 5.908917 5.658052 16 17 18 19 20 16 H 0.000000 17 H 1.701554 0.000000 18 H 2.402997 2.425094 0.000000 19 H 3.967344 3.224217 2.409861 0.000000 20 H 3.993396 3.974318 2.407389 1.699806 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934427 0.103162 0.086796 2 6 0 -1.118449 1.282990 0.024776 3 6 0 0.317173 1.273797 -0.044894 4 6 0 1.004902 -0.063194 -0.352415 5 6 0 0.213803 -1.224723 0.265172 6 6 0 -1.245750 -1.231234 -0.198230 7 1 0 -1.293833 -1.421285 -1.273484 8 1 0 -1.804721 -2.031325 0.287541 9 1 0 0.257794 -1.157417 1.358387 10 1 0 0.687514 -2.169347 -0.008665 11 1 0 0.985413 -0.183036 -1.440768 12 6 0 2.464732 -0.039792 0.100747 13 1 0 2.965642 -0.968024 -0.179957 14 1 0 3.010052 0.788676 -0.357230 15 1 0 2.535583 0.067529 1.186867 16 1 0 0.658883 2.124568 -0.651139 17 1 0 0.570717 1.644420 0.978883 18 1 0 -1.614595 2.247198 0.117401 19 1 0 -2.294409 0.174743 1.142202 20 1 0 -2.875934 0.277268 -0.451742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872805 2.2312252 1.6030789 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31921 -10.22918 -10.22720 -10.20061 -10.19291 Alpha occ. eigenvalues -- -10.18264 -10.16901 -0.90680 -0.81711 -0.79980 Alpha occ. eigenvalues -- -0.72095 -0.65657 -0.63176 -0.57189 -0.54960 Alpha occ. eigenvalues -- -0.49689 -0.48194 -0.47619 -0.45935 -0.43385 Alpha occ. eigenvalues -- -0.42309 -0.41329 -0.39106 -0.36907 -0.35092 Alpha occ. eigenvalues -- -0.34855 -0.34092 Alpha virt. eigenvalues -- -0.15753 -0.00696 0.01365 0.01869 0.02082 Alpha virt. eigenvalues -- 0.03677 0.04363 0.04734 0.05082 0.05956 Alpha virt. eigenvalues -- 0.06934 0.07580 0.08263 0.08935 0.08999 Alpha virt. eigenvalues -- 0.09658 0.10162 0.11438 0.12844 0.13109 Alpha virt. eigenvalues -- 0.13612 0.14258 0.14920 0.15263 0.15647 Alpha virt. eigenvalues -- 0.16443 0.16670 0.17391 0.17646 0.18194 Alpha virt. eigenvalues -- 0.19552 0.20148 0.20630 0.21286 0.22037 Alpha virt. eigenvalues -- 0.22718 0.23122 0.23760 0.24279 0.24556 Alpha virt. eigenvalues -- 0.25179 0.25861 0.27419 0.27755 0.28727 Alpha virt. eigenvalues -- 0.30699 0.31377 0.32205 0.34372 0.37228 Alpha virt. eigenvalues -- 0.39391 0.40225 0.41950 0.43567 0.45648 Alpha virt. eigenvalues -- 0.46788 0.47170 0.48482 0.49336 0.50058 Alpha virt. eigenvalues -- 0.52147 0.52317 0.53221 0.54085 0.54295 Alpha virt. eigenvalues -- 0.57124 0.57494 0.58166 0.59273 0.60680 Alpha virt. eigenvalues -- 0.61982 0.62818 0.63218 0.63775 0.66029 Alpha virt. eigenvalues -- 0.67176 0.67446 0.68482 0.69056 0.70372 Alpha virt. eigenvalues -- 0.72176 0.72792 0.73894 0.74228 0.76550 Alpha virt. eigenvalues -- 0.77553 0.79769 0.82237 0.83367 0.84708 Alpha virt. eigenvalues -- 0.85820 0.88568 0.90624 0.94054 0.95703 Alpha virt. eigenvalues -- 0.98130 1.01128 1.02414 1.07406 1.09975 Alpha virt. eigenvalues -- 1.10645 1.11796 1.12788 1.14203 1.18500 Alpha virt. eigenvalues -- 1.20806 1.22903 1.24255 1.24823 1.25412 Alpha virt. eigenvalues -- 1.26106 1.26685 1.29162 1.30882 1.33087 Alpha virt. eigenvalues -- 1.35054 1.37604 1.39012 1.40315 1.43144 Alpha virt. eigenvalues -- 1.45429 1.47245 1.48583 1.51411 1.53634 Alpha virt. eigenvalues -- 1.60162 1.67310 1.72803 1.75741 1.77763 Alpha virt. eigenvalues -- 1.80263 1.80726 1.84123 1.85212 1.90573 Alpha virt. eigenvalues -- 1.92503 1.93109 1.98792 2.00263 2.04458 Alpha virt. eigenvalues -- 2.09919 2.11692 2.14507 2.16308 2.19034 Alpha virt. eigenvalues -- 2.21142 2.21610 2.25961 2.26204 2.27588 Alpha virt. eigenvalues -- 2.29260 2.29673 2.33721 2.34267 2.36711 Alpha virt. eigenvalues -- 2.38013 2.39874 2.42660 2.45479 2.46217 Alpha virt. eigenvalues -- 2.48511 2.52963 2.54559 2.59931 2.65078 Alpha virt. eigenvalues -- 2.66862 2.69549 2.70213 2.72605 2.73587 Alpha virt. eigenvalues -- 2.76032 2.78608 2.81239 2.83554 2.85087 Alpha virt. eigenvalues -- 2.85827 2.88213 2.91424 2.96493 2.98797 Alpha virt. eigenvalues -- 3.03829 3.13786 3.16256 3.19011 3.21527 Alpha virt. eigenvalues -- 3.24987 3.26715 3.29497 3.31898 3.32408 Alpha virt. eigenvalues -- 3.36448 3.38432 3.40567 3.40835 3.43724 Alpha virt. eigenvalues -- 3.44812 3.47078 3.48877 3.49352 3.52747 Alpha virt. eigenvalues -- 3.53545 3.55427 3.56167 3.58120 3.59801 Alpha virt. eigenvalues -- 3.62436 3.64109 3.65269 3.66354 3.68793 Alpha virt. eigenvalues -- 3.71194 3.72129 3.74426 3.77395 3.79987 Alpha virt. eigenvalues -- 3.84159 3.87002 3.92145 3.97357 4.04807 Alpha virt. eigenvalues -- 4.14437 4.15862 4.22055 4.25338 4.25928 Alpha virt. eigenvalues -- 4.27523 4.35471 4.37744 4.42258 4.51772 Alpha virt. eigenvalues -- 4.52756 4.59557 4.77761 23.74362 23.84369 Alpha virt. eigenvalues -- 23.88984 23.96215 23.99705 24.05285 24.08851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374011 0.337263 -0.075687 -0.066646 0.037094 0.044386 2 C 0.337263 4.768292 0.233092 0.044750 -0.030442 0.037814 3 C -0.075687 0.233092 5.652726 0.113721 -0.112406 0.016425 4 C -0.066646 0.044750 0.113721 4.982527 0.117691 0.050784 5 C 0.037094 -0.030442 -0.112406 0.117691 5.481112 -0.025625 6 C 0.044386 0.037814 0.016425 0.050784 -0.025625 5.516127 7 H -0.059992 0.000387 -0.002365 0.004161 -0.052364 0.455977 8 H -0.033711 0.009462 0.001302 0.002526 -0.046713 0.432377 9 H 0.008739 0.003835 -0.015616 -0.044505 0.465688 -0.066611 10 H 0.014773 -0.007289 0.023675 -0.050726 0.406540 -0.017866 11 H 0.013323 -0.010601 -0.059233 0.462291 -0.038481 -0.022153 12 C 0.021053 -0.030232 -0.064414 0.160668 0.043843 -0.093191 13 H 0.001287 -0.003312 0.032460 -0.051640 -0.018439 0.001105 14 H -0.000871 0.012820 -0.027511 -0.035973 0.026558 0.000611 15 H 0.000229 -0.012498 -0.020614 0.003929 -0.031280 -0.005693 16 H 0.001105 -0.020505 0.383620 -0.028586 0.016012 -0.003460 17 H -0.011427 -0.037463 0.427913 -0.033177 -0.022483 0.019425 18 H -0.023478 0.380010 -0.016675 0.001964 -0.001607 0.006087 19 H 0.397146 -0.026234 -0.016797 0.019018 -0.008909 -0.039792 20 H 0.400499 -0.038375 0.001143 -0.005572 0.022302 -0.035059 7 8 9 10 11 12 1 C -0.059992 -0.033711 0.008739 0.014773 0.013323 0.021053 2 C 0.000387 0.009462 0.003835 -0.007289 -0.010601 -0.030232 3 C -0.002365 0.001302 -0.015616 0.023675 -0.059233 -0.064414 4 C 0.004161 0.002526 -0.044505 -0.050726 0.462291 0.160668 5 C -0.052364 -0.046713 0.465688 0.406540 -0.038481 0.043843 6 C 0.455977 0.432377 -0.066611 -0.017866 -0.022153 -0.093191 7 H 0.540294 -0.033409 0.006073 -0.006933 0.000778 0.000273 8 H -0.033409 0.548263 -0.005600 -0.003882 0.000097 -0.001384 9 H 0.006073 -0.005600 0.544287 -0.033759 0.006595 -0.002991 10 H -0.006933 -0.003882 -0.033759 0.559586 -0.007512 -0.008369 11 H 0.000778 0.000097 0.006595 -0.007512 0.582166 -0.028666 12 C 0.000273 -0.001384 -0.002991 -0.008369 -0.028666 5.341463 13 H 0.000001 -0.000016 -0.000189 0.003920 -0.006150 0.414053 14 H -0.000018 0.000013 -0.000334 -0.000092 -0.006480 0.399619 15 H 0.000002 0.000027 0.003753 -0.000272 0.006970 0.437196 16 H 0.000084 0.000068 -0.000094 -0.000238 -0.006354 -0.001057 17 H -0.000271 0.000099 0.000901 -0.000098 0.005763 -0.021493 18 H -0.000263 -0.000187 -0.000194 0.000080 -0.000280 0.000573 19 H 0.004930 -0.009125 0.000317 -0.000088 -0.000314 0.001465 20 H -0.005096 -0.001105 -0.000090 -0.000240 0.000066 0.000164 13 14 15 16 17 18 1 C 0.001287 -0.000871 0.000229 0.001105 -0.011427 -0.023478 2 C -0.003312 0.012820 -0.012498 -0.020505 -0.037463 0.380010 3 C 0.032460 -0.027511 -0.020614 0.383620 0.427913 -0.016675 4 C -0.051640 -0.035973 0.003929 -0.028586 -0.033177 0.001964 5 C -0.018439 0.026558 -0.031280 0.016012 -0.022483 -0.001607 6 C 0.001105 0.000611 -0.005693 -0.003460 0.019425 0.006087 7 H 0.000001 -0.000018 0.000002 0.000084 -0.000271 -0.000263 8 H -0.000016 0.000013 0.000027 0.000068 0.000099 -0.000187 9 H -0.000189 -0.000334 0.003753 -0.000094 0.000901 -0.000194 10 H 0.003920 -0.000092 -0.000272 -0.000238 -0.000098 0.000080 11 H -0.006150 -0.006480 0.006970 -0.006354 0.005763 -0.000280 12 C 0.414053 0.399619 0.437196 -0.001057 -0.021493 0.000573 13 H 0.543490 -0.023563 -0.029207 -0.000278 -0.000008 0.000015 14 H -0.023563 0.547635 -0.030473 0.002869 -0.000162 -0.000021 15 H -0.029207 -0.030473 0.532863 -0.000400 0.004416 -0.000020 16 H -0.000278 0.002869 -0.000400 0.471166 -0.016156 -0.004757 17 H -0.000008 -0.000162 0.004416 -0.016156 0.446348 -0.000973 18 H 0.000015 -0.000021 -0.000020 -0.004757 -0.000973 0.455784 19 H -0.000005 -0.000003 -0.000024 0.000228 -0.002866 -0.001101 20 H -0.000002 -0.000002 -0.000000 -0.000307 0.000249 -0.004525 19 20 1 C 0.397146 0.400499 2 C -0.026234 -0.038375 3 C -0.016797 0.001143 4 C 0.019018 -0.005572 5 C -0.008909 0.022302 6 C -0.039792 -0.035059 7 H 0.004930 -0.005096 8 H -0.009125 -0.001105 9 H 0.000317 -0.000090 10 H -0.000088 -0.000240 11 H -0.000314 0.000066 12 C 0.001465 0.000164 13 H -0.000005 -0.000002 14 H -0.000003 -0.000002 15 H -0.000024 -0.000000 16 H 0.000228 -0.000307 17 H -0.002866 0.000249 18 H -0.001101 -0.004525 19 H 0.450317 -0.013715 20 H -0.013715 0.471487 Mulliken charges: 1 1 C -0.379097 2 C 0.389228 3 C -0.474761 4 C 0.352796 5 C -0.228092 6 C -0.271667 7 H 0.147749 8 H 0.140898 9 H 0.129795 10 H 0.128790 11 H 0.108175 12 C -0.568574 13 H 0.136479 14 H 0.135378 15 H 0.141096 16 H 0.207040 17 H 0.241462 18 H 0.209569 19 H 0.245554 20 H 0.208180 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074637 2 C 0.598796 3 C -0.026259 4 C 0.460972 5 C 0.030493 6 C 0.016981 12 C -0.155620 Electronic spatial extent (au): = 812.2174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2117 Y= 4.0863 Z= 0.4879 Tot= 5.8885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6475 YY= -32.5949 ZZ= -40.3559 XY= -2.8790 XZ= -1.2294 YZ= 0.6162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8853 YY= 1.9379 ZZ= -5.8232 XY= -2.8790 XZ= -1.2294 YZ= 0.6162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0720 YYY= 18.2006 ZZZ= 1.7263 XYY= -7.5308 XXY= 7.7785 XXZ= 0.9010 XZZ= -3.8179 YZZ= 2.9129 YYZ= -0.4213 XYZ= 0.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.7909 YYYY= -293.3485 ZZZZ= -88.8950 XXXY= -14.1954 XXXZ= -6.3478 YYYX= -13.2624 YYYZ= -0.2656 ZZZX= -2.1579 ZZZY= 2.7618 XXYY= -147.1184 XXZZ= -118.3572 YYZZ= -68.4120 XXYZ= -0.4906 YYXZ= -4.0152 ZZXY= 1.0398 N-N= 3.181252209436D+02 E-N=-1.260511677512D+03 KE= 2.730281761372D+02 B after Tr= -0.025897 -0.040556 0.019019 Rot= 0.999999 0.001702 -0.000071 0.000061 Ang= 0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 H,5,B9,6,A8,1,D7,0 H,4,B10,3,A9,2,D8,0 C,4,B11,3,A10,2,D9,0 H,12,B12,4,A11,3,D10,0 H,12,B13,4,A12,3,D11,0 H,12,B14,4,A13,3,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.43584816 B2=1.43734135 B3=1.53462845 B4=1.5350575 B5=1.5284407 B6=1.09297853 B7=1.09021482 B8=1.09616795 B9=1.09165156 B10=1.0951047 B11=1.52872681 B12=1.09147656 B13=1.09246262 B14=1.09370693 B15=1.09914041 B16=1.11792918 B17=1.08831833 B18=1.11740379 B19=1.09853151 A1=124.36401709 A2=117.57372484 A3=110.34358408 A4=116.95323462 A5=108.38761613 A6=109.06281415 A7=109.89531661 A8=109.51195973 A9=106.64958241 A10=110.80604885 A11=110.42568531 A12=111.34668289 A13=110.96131392 A14=109.40848098 A15=100.37077446 A16=117.72567812 A17=99.85989844 A18=109.61226864 D1=12.69526404 D2=-33.84078105 D3=-11.7048138 D4=-88.80819598 D5=155.33167837 D6=66.59049583 D7=-176.61456274 D8=83.13383329 D9=-159.25759788 D10=-176.2610438 D11=-56.36309725 D12=64.01020594 D13=146.4627325 D14=-108.68518359 D15=173.45342754 D16=109.48748914 D17=-145.89269743 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) G eom=Connectivity\\C7H13(+1) R 3-methylcyclohexylium\\1,1\C,-0.01637707 89,0.1412654597,0.0804128284\C,0.13357669,-0.1667725003,1.4747895452\C ,1.2977710484,0.1515520842,2.2553477438\C,2.3201504457,1.1190613356,1. 6439962203\C,2.3885769317,0.9314931499,0.1219786432\C,1.0140079612,1.0 879023084,-0.5346614229\H,0.6571020543,2.1135167407,-0.4108257607\H,1. 0718795612,0.9027594417,-1.6074807663\H,2.8008953453,-0.0580486224,-0. 1068985812\H,3.0799148579,1.6630271261,-0.300647714\H,1.9521929426,2.1 311658565,1.8427574124\C,3.6839820852,0.9645198933,2.3171127465\H,4.38 82863309,1.6998857229,1.9240304312\H,3.6130635173,1.1104544289,3.39745 91012\H,4.0988665797,-0.0311910954,2.1364879097\H,0.9942897135,0.38341 44056,3.2860021852\H,1.7286599708,-0.8698359217,2.3998016771\H,-0.6516 771687,-0.750144522,1.9517489298\H,0.0463820199,-0.8877167981,-0.35068 81249\H,-1.0674886331,0.3778529314,-0.1339754826\\Version=ES64L-G16Rev C.01\State=1-A\HF=-274.436523\RMSD=5.707e-09\RMSF=1.844e-05\Dipole=-1. 9809281,-1.1519678,0.34065\Quadrupole=2.4383646,-2.0850347,-0.3533299, 3.730381,0.5353765,-0.8929132\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 2 hours 44 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 13 minutes 48.1 seconds. File lengths (MBytes): RWF= 110 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 13:27:48 2021. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.chk" --------------------------------- C7H13(+1) R 3-methylcyclohexylium --------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0163770789,0.1412654597,0.0804128284 C,0,0.13357669,-0.1667725003,1.4747895452 C,0,1.2977710484,0.1515520842,2.2553477438 C,0,2.3201504457,1.1190613356,1.6439962203 C,0,2.3885769317,0.9314931499,0.1219786432 C,0,1.0140079612,1.0879023084,-0.5346614229 H,0,0.6571020543,2.1135167407,-0.4108257607 H,0,1.0718795612,0.9027594417,-1.6074807663 H,0,2.8008953453,-0.0580486224,-0.1068985812 H,0,3.0799148579,1.6630271261,-0.300647714 H,0,1.9521929426,2.1311658565,1.8427574124 C,0,3.6839820852,0.9645198933,2.3171127465 H,0,4.3882863309,1.6998857229,1.9240304312 H,0,3.6130635173,1.1104544289,3.3974591012 H,0,4.0988665797,-0.0311910954,2.1364879097 H,0,0.9942897135,0.3834144056,3.2860021852 H,0,1.7286599708,-0.8698359217,2.3998016771 H,0,-0.6516771687,-0.750144522,1.9517489298 H,0,0.0463820199,-0.8877167981,-0.3506881249 H,0,-1.0674886331,0.3778529314,-0.1339754826 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4358 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5284 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1174 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0985 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4373 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0883 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5346 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.0991 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.1179 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5351 calculate D2E/DX2 analytically ! ! R11 R(4,11) 1.0951 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.5287 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5314 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0962 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.0917 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.093 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.0915 calculate D2E/DX2 analytically ! ! R19 R(12,14) 1.0925 calculate D2E/DX2 analytically ! ! R20 R(12,15) 1.0937 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.9532 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 99.8599 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.6123 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 112.1615 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 115.6656 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 100.1818 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.364 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 117.7257 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 117.7186 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.5737 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 109.4085 calculate D2E/DX2 analytically ! ! A12 A(2,3,17) 100.3708 calculate D2E/DX2 analytically ! ! A13 A(4,3,16) 115.1191 calculate D2E/DX2 analytically ! ! A14 A(4,3,17) 111.7591 calculate D2E/DX2 analytically ! ! A15 A(16,3,17) 100.2527 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.3436 calculate D2E/DX2 analytically ! ! A17 A(3,4,11) 106.6496 calculate D2E/DX2 analytically ! ! A18 A(3,4,12) 110.806 calculate D2E/DX2 analytically ! ! A19 A(5,4,11) 107.9306 calculate D2E/DX2 analytically ! ! A20 A(5,4,12) 112.6097 calculate D2E/DX2 analytically ! ! A21 A(11,4,12) 108.2566 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 111.8797 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 109.5175 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 109.2811 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 109.8953 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 109.512 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 106.6119 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 111.6726 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 108.3876 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 109.0628 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 109.8993 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 110.9136 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.7492 calculate D2E/DX2 analytically ! ! A34 A(4,12,13) 110.4257 calculate D2E/DX2 analytically ! ! A35 A(4,12,14) 111.3467 calculate D2E/DX2 analytically ! ! A36 A(4,12,15) 110.9613 calculate D2E/DX2 analytically ! ! A37 A(13,12,14) 107.9407 calculate D2E/DX2 analytically ! ! A38 A(13,12,15) 108.0058 calculate D2E/DX2 analytically ! ! A39 A(14,12,15) 108.0325 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -11.7048 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 173.4534 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 109.4875 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,18) -65.3543 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -145.8927 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,18) 39.2655 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 32.3944 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) -88.8082 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) 155.3317 calculate D2E/DX2 analytically ! ! D10 D(19,1,6,5) -82.0964 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,7) 156.701 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,8) 40.8409 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) 163.8563 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) 42.6537 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) -73.2064 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 12.6953 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) 146.4627 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,17) -108.6852 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,4) -172.4626 calculate D2E/DX2 analytically ! ! D20 D(18,2,3,16) -38.6952 calculate D2E/DX2 analytically ! ! D21 D(18,2,3,17) 66.1569 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -33.8408 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,11) 83.1338 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) -159.2576 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,5) -165.0544 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,11) -48.0798 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,12) 69.5288 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,5) 81.4428 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,11) -161.5826 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,12) -43.9741 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 55.5388 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -66.5628 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 176.9921 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) -60.6387 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,9) 177.2597 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,10) 60.8146 calculate D2E/DX2 analytically ! ! D37 D(12,4,5,6) 179.9263 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,9) 57.8247 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,10) -58.6204 calculate D2E/DX2 analytically ! ! D40 D(3,4,12,13) -176.261 calculate D2E/DX2 analytically ! ! D41 D(3,4,12,14) -56.3631 calculate D2E/DX2 analytically ! ! D42 D(3,4,12,15) 64.0102 calculate D2E/DX2 analytically ! ! D43 D(5,4,12,13) 59.6063 calculate D2E/DX2 analytically ! ! D44 D(5,4,12,14) 179.5042 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,15) -60.1225 calculate D2E/DX2 analytically ! ! D46 D(11,4,12,13) -59.6392 calculate D2E/DX2 analytically ! ! D47 D(11,4,12,14) 60.2588 calculate D2E/DX2 analytically ! ! D48 D(11,4,12,15) -179.3679 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,1) -55.2945 calculate D2E/DX2 analytically ! ! D50 D(4,5,6,7) 65.0265 calculate D2E/DX2 analytically ! ! D51 D(4,5,6,8) -177.1712 calculate D2E/DX2 analytically ! ! D52 D(9,5,6,1) 66.5905 calculate D2E/DX2 analytically ! ! D53 D(9,5,6,7) -173.0886 calculate D2E/DX2 analytically ! ! D54 D(9,5,6,8) -55.2862 calculate D2E/DX2 analytically ! ! D55 D(10,5,6,1) -176.6146 calculate D2E/DX2 analytically ! ! D56 D(10,5,6,7) -56.2936 calculate D2E/DX2 analytically ! ! D57 D(10,5,6,8) 61.5087 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 -0.016377 0.141265 0.080413 2 6 0 0.133577 -0.166773 1.474790 3 6 0 1.297771 0.151552 2.255348 4 6 0 2.320150 1.119061 1.643996 5 6 0 2.388577 0.931493 0.121979 6 6 0 1.014008 1.087902 -0.534661 7 1 0 0.657102 2.113517 -0.410826 8 1 0 1.071880 0.902759 -1.607481 9 1 0 2.800895 -0.058049 -0.106899 10 1 0 3.079915 1.663027 -0.300648 11 1 0 1.952193 2.131166 1.842757 12 6 0 3.683982 0.964520 2.317113 13 1 0 4.388286 1.699886 1.924030 14 1 0 3.613064 1.110454 3.397459 15 1 0 4.098867 -0.031191 2.136488 16 1 0 0.994290 0.383414 3.286002 17 1 0 1.728660 -0.869836 2.399802 18 1 0 -0.651677 -0.750145 1.951749 19 1 0 0.046382 -0.887717 -0.350688 20 1 0 -1.067489 0.377853 -0.133975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435848 0.000000 3 C 2.541148 1.437341 0.000000 4 C 2.976615 2.542264 1.534628 0.000000 5 C 2.531796 2.849791 2.519807 1.535057 0.000000 6 C 1.528441 2.527303 2.956590 2.540380 1.531365 7 H 2.141183 3.004887 3.371683 2.824352 2.163115 8 H 2.147827 3.394805 3.941673 3.489566 2.173832 9 H 2.830519 3.102926 2.807761 2.163871 1.096168 10 H 3.471021 3.896313 3.463193 2.157494 1.091652 11 H 3.307693 2.953521 2.125410 1.095105 2.142598 12 C 4.401503 3.820302 2.521653 1.528727 2.549074 13 H 5.022876 4.667846 3.472520 2.166325 2.799403 14 H 5.011483 4.175499 2.753996 2.178607 3.501452 15 H 4.603522 4.022406 2.809566 2.174732 2.812490 16 H 3.369850 2.079429 1.099140 2.235009 3.500782 17 H 3.073605 1.973382 1.117929 2.208351 2.978045 18 H 2.167975 1.088318 2.169234 3.524259 3.926717 19 H 1.117404 1.964620 3.072048 3.629869 3.003134 20 H 1.098532 2.080216 3.369648 3.897008 3.509476 6 7 8 9 10 6 C 0.000000 7 H 1.092979 0.000000 8 H 1.090215 1.752129 0.000000 9 H 2.165445 3.066581 2.482820 0.000000 10 H 2.157198 2.466800 2.513568 1.754278 0.000000 11 H 2.760563 2.599271 3.766706 3.051903 2.466799 12 C 3.908529 4.233656 4.714799 2.775125 2.775875 13 H 4.219650 4.420903 4.909739 3.120067 2.581160 14 H 4.713509 4.924112 5.616954 3.782266 3.776980 15 H 4.231284 4.788979 4.904306 2.591956 3.138195 16 H 3.885121 4.095545 4.921576 3.869172 4.341808 17 H 3.599242 4.236538 4.430775 2.844685 3.941283 18 H 3.512145 3.936397 4.286124 4.078883 4.982115 19 H 2.207536 3.063331 2.415984 2.887062 3.963726 20 H 2.235475 2.462395 2.650215 3.892960 4.345159 11 12 13 14 15 11 H 0.000000 12 C 2.141301 0.000000 13 H 2.475310 1.091477 0.000000 14 H 2.493480 1.092463 1.766180 0.000000 15 H 3.061090 1.093707 1.767917 1.769013 0.000000 16 H 2.460725 2.917340 3.886808 2.720108 3.336417 17 H 3.060437 2.682347 3.728732 2.909957 2.527951 18 H 3.885096 4.676698 5.603985 4.872363 4.808190 19 H 4.190104 4.876482 5.542758 5.546396 4.831388 20 H 4.012488 5.378521 5.979017 5.908917 5.658052 16 17 18 19 20 16 H 0.000000 17 H 1.701554 0.000000 18 H 2.402997 2.425094 0.000000 19 H 3.967344 3.224217 2.409861 0.000000 20 H 3.993396 3.974318 2.407389 1.699806 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.934427 0.103162 0.086796 2 6 0 -1.118449 1.282990 0.024776 3 6 0 0.317173 1.273797 -0.044894 4 6 0 1.004902 -0.063194 -0.352415 5 6 0 0.213803 -1.224723 0.265172 6 6 0 -1.245750 -1.231234 -0.198230 7 1 0 -1.293833 -1.421285 -1.273484 8 1 0 -1.804721 -2.031325 0.287541 9 1 0 0.257794 -1.157417 1.358387 10 1 0 0.687514 -2.169347 -0.008665 11 1 0 0.985413 -0.183036 -1.440768 12 6 0 2.464732 -0.039792 0.100747 13 1 0 2.965642 -0.968024 -0.179957 14 1 0 3.010052 0.788676 -0.357230 15 1 0 2.535583 0.067529 1.186867 16 1 0 0.658883 2.124568 -0.651139 17 1 0 0.570717 1.644420 0.978883 18 1 0 -1.614595 2.247198 0.117401 19 1 0 -2.294409 0.174743 1.142202 20 1 0 -2.875934 0.277268 -0.451742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872805 2.2312252 1.6030789 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 281 symmetry adapted cartesian basis functions of A symmetry. There are 267 symmetry adapted basis functions of A symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1252209436 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -1.934427 0.103162 0.086796 2 C 2 1.9255 1.100 -1.118449 1.282990 0.024776 3 C 3 1.9255 1.100 0.317173 1.273797 -0.044894 4 C 4 1.9255 1.100 1.004902 -0.063194 -0.352415 5 C 5 1.9255 1.100 0.213803 -1.224723 0.265172 6 C 6 1.9255 1.100 -1.245750 -1.231234 -0.198230 7 H 7 1.4430 1.100 -1.293833 -1.421285 -1.273484 8 H 8 1.4430 1.100 -1.804721 -2.031325 0.287541 9 H 9 1.4430 1.100 0.257794 -1.157417 1.358387 10 H 10 1.4430 1.100 0.687514 -2.169347 -0.008665 11 H 11 1.4430 1.100 0.985413 -0.183036 -1.440768 12 C 12 1.9255 1.100 2.464732 -0.039792 0.100747 13 H 13 1.4430 1.100 2.965642 -0.968024 -0.179957 14 H 14 1.4430 1.100 3.010052 0.788676 -0.357230 15 H 15 1.4430 1.100 2.535583 0.067529 1.186867 16 H 16 1.4430 1.100 0.658883 2.124568 -0.651139 17 H 17 1.4430 1.100 0.570717 1.644420 0.978883 18 H 18 1.4430 1.100 -1.614595 2.247198 0.117401 19 H 19 1.4430 1.100 -2.294409 0.174743 1.142202 20 H 20 1.4430 1.100 -2.875934 0.277268 -0.451742 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.02D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557313/Gau-10233.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= 5913648. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1399. Iteration 1 A*A^-1 deviation from orthogonality is 1.41D-15 for 1370 173. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1399. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1377 1058. Error on total polarization charges = 0.00988 SCF Done: E(RB3LYP) = -274.436523031 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89184083D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=653394928. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.03D-14 1.59D-09 XBig12= 6.55D+01 3.20D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.03D-14 1.59D-09 XBig12= 2.36D+00 2.30D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 3.36D-02 2.23D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 5.27D-05 8.55D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 6.36D-08 3.00D-05. 28 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 5.92D-11 9.19D-07. 4 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 5.74D-14 3.48D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 332 with 63 vectors. Isotropic polarizability for W= 0.000000 99.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31921 -10.22918 -10.22720 -10.20061 -10.19291 Alpha occ. eigenvalues -- -10.18264 -10.16901 -0.90680 -0.81711 -0.79980 Alpha occ. eigenvalues -- -0.72095 -0.65657 -0.63176 -0.57189 -0.54960 Alpha occ. eigenvalues -- -0.49689 -0.48194 -0.47619 -0.45935 -0.43385 Alpha occ. eigenvalues -- -0.42309 -0.41329 -0.39106 -0.36907 -0.35092 Alpha occ. eigenvalues -- -0.34855 -0.34092 Alpha virt. eigenvalues -- -0.15753 -0.00696 0.01365 0.01869 0.02082 Alpha virt. eigenvalues -- 0.03677 0.04363 0.04734 0.05082 0.05956 Alpha virt. eigenvalues -- 0.06934 0.07580 0.08263 0.08935 0.08999 Alpha virt. eigenvalues -- 0.09658 0.10162 0.11438 0.12844 0.13109 Alpha virt. eigenvalues -- 0.13612 0.14258 0.14920 0.15263 0.15647 Alpha virt. eigenvalues -- 0.16443 0.16670 0.17391 0.17646 0.18194 Alpha virt. eigenvalues -- 0.19552 0.20148 0.20630 0.21286 0.22037 Alpha virt. eigenvalues -- 0.22718 0.23122 0.23760 0.24279 0.24556 Alpha virt. eigenvalues -- 0.25179 0.25861 0.27419 0.27755 0.28727 Alpha virt. eigenvalues -- 0.30699 0.31377 0.32205 0.34372 0.37228 Alpha virt. eigenvalues -- 0.39391 0.40225 0.41950 0.43567 0.45648 Alpha virt. eigenvalues -- 0.46788 0.47170 0.48482 0.49336 0.50058 Alpha virt. eigenvalues -- 0.52147 0.52317 0.53221 0.54085 0.54295 Alpha virt. eigenvalues -- 0.57124 0.57494 0.58166 0.59273 0.60680 Alpha virt. eigenvalues -- 0.61982 0.62818 0.63218 0.63775 0.66029 Alpha virt. eigenvalues -- 0.67176 0.67446 0.68482 0.69056 0.70372 Alpha virt. eigenvalues -- 0.72176 0.72792 0.73894 0.74228 0.76550 Alpha virt. eigenvalues -- 0.77553 0.79769 0.82237 0.83367 0.84708 Alpha virt. eigenvalues -- 0.85820 0.88568 0.90624 0.94054 0.95703 Alpha virt. eigenvalues -- 0.98130 1.01128 1.02414 1.07406 1.09975 Alpha virt. eigenvalues -- 1.10645 1.11796 1.12788 1.14203 1.18500 Alpha virt. eigenvalues -- 1.20806 1.22903 1.24255 1.24823 1.25412 Alpha virt. eigenvalues -- 1.26106 1.26685 1.29162 1.30882 1.33087 Alpha virt. eigenvalues -- 1.35054 1.37604 1.39012 1.40315 1.43144 Alpha virt. eigenvalues -- 1.45429 1.47245 1.48583 1.51411 1.53634 Alpha virt. eigenvalues -- 1.60162 1.67310 1.72803 1.75741 1.77763 Alpha virt. eigenvalues -- 1.80263 1.80726 1.84123 1.85212 1.90573 Alpha virt. eigenvalues -- 1.92503 1.93109 1.98792 2.00263 2.04458 Alpha virt. eigenvalues -- 2.09919 2.11692 2.14507 2.16308 2.19034 Alpha virt. eigenvalues -- 2.21142 2.21610 2.25961 2.26204 2.27588 Alpha virt. eigenvalues -- 2.29260 2.29673 2.33721 2.34267 2.36711 Alpha virt. eigenvalues -- 2.38013 2.39874 2.42660 2.45479 2.46217 Alpha virt. eigenvalues -- 2.48511 2.52963 2.54559 2.59931 2.65078 Alpha virt. eigenvalues -- 2.66862 2.69549 2.70213 2.72605 2.73587 Alpha virt. eigenvalues -- 2.76032 2.78608 2.81239 2.83554 2.85087 Alpha virt. eigenvalues -- 2.85827 2.88213 2.91424 2.96493 2.98797 Alpha virt. eigenvalues -- 3.03829 3.13786 3.16256 3.19011 3.21527 Alpha virt. eigenvalues -- 3.24987 3.26715 3.29497 3.31898 3.32408 Alpha virt. eigenvalues -- 3.36448 3.38432 3.40567 3.40835 3.43724 Alpha virt. eigenvalues -- 3.44812 3.47078 3.48877 3.49352 3.52747 Alpha virt. eigenvalues -- 3.53545 3.55427 3.56167 3.58120 3.59801 Alpha virt. eigenvalues -- 3.62436 3.64109 3.65269 3.66354 3.68793 Alpha virt. eigenvalues -- 3.71194 3.72128 3.74426 3.77395 3.79987 Alpha virt. eigenvalues -- 3.84159 3.87002 3.92145 3.97357 4.04807 Alpha virt. eigenvalues -- 4.14437 4.15862 4.22055 4.25338 4.25928 Alpha virt. eigenvalues -- 4.27523 4.35471 4.37744 4.42258 4.51772 Alpha virt. eigenvalues -- 4.52756 4.59557 4.77761 23.74362 23.84369 Alpha virt. eigenvalues -- 23.88984 23.96215 23.99705 24.05285 24.08851 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.374011 0.337263 -0.075687 -0.066646 0.037094 0.044386 2 C 0.337263 4.768293 0.233092 0.044750 -0.030442 0.037814 3 C -0.075687 0.233092 5.652727 0.113721 -0.112406 0.016425 4 C -0.066646 0.044750 0.113721 4.982527 0.117691 0.050784 5 C 0.037094 -0.030442 -0.112406 0.117691 5.481113 -0.025625 6 C 0.044386 0.037814 0.016425 0.050784 -0.025625 5.516126 7 H -0.059992 0.000387 -0.002365 0.004161 -0.052364 0.455977 8 H -0.033711 0.009462 0.001302 0.002526 -0.046713 0.432377 9 H 0.008739 0.003835 -0.015616 -0.044505 0.465688 -0.066611 10 H 0.014773 -0.007289 0.023675 -0.050726 0.406540 -0.017866 11 H 0.013323 -0.010601 -0.059233 0.462291 -0.038481 -0.022153 12 C 0.021053 -0.030232 -0.064414 0.160668 0.043843 -0.093191 13 H 0.001287 -0.003312 0.032460 -0.051640 -0.018439 0.001105 14 H -0.000871 0.012820 -0.027511 -0.035973 0.026558 0.000611 15 H 0.000229 -0.012498 -0.020614 0.003929 -0.031280 -0.005693 16 H 0.001105 -0.020505 0.383620 -0.028586 0.016012 -0.003460 17 H -0.011427 -0.037463 0.427913 -0.033177 -0.022483 0.019425 18 H -0.023478 0.380010 -0.016675 0.001964 -0.001607 0.006087 19 H 0.397146 -0.026234 -0.016797 0.019018 -0.008909 -0.039792 20 H 0.400499 -0.038375 0.001143 -0.005572 0.022302 -0.035059 7 8 9 10 11 12 1 C -0.059992 -0.033711 0.008739 0.014773 0.013323 0.021053 2 C 0.000387 0.009462 0.003835 -0.007289 -0.010601 -0.030232 3 C -0.002365 0.001302 -0.015616 0.023675 -0.059233 -0.064414 4 C 0.004161 0.002526 -0.044505 -0.050726 0.462291 0.160668 5 C -0.052364 -0.046713 0.465688 0.406540 -0.038481 0.043843 6 C 0.455977 0.432377 -0.066611 -0.017866 -0.022153 -0.093191 7 H 0.540294 -0.033409 0.006073 -0.006933 0.000778 0.000273 8 H -0.033409 0.548263 -0.005600 -0.003882 0.000097 -0.001384 9 H 0.006073 -0.005600 0.544287 -0.033759 0.006595 -0.002991 10 H -0.006933 -0.003882 -0.033759 0.559585 -0.007512 -0.008369 11 H 0.000778 0.000097 0.006595 -0.007512 0.582166 -0.028666 12 C 0.000273 -0.001384 -0.002991 -0.008369 -0.028666 5.341463 13 H 0.000001 -0.000016 -0.000189 0.003920 -0.006150 0.414053 14 H -0.000018 0.000013 -0.000334 -0.000092 -0.006480 0.399619 15 H 0.000002 0.000027 0.003753 -0.000272 0.006970 0.437196 16 H 0.000084 0.000068 -0.000094 -0.000238 -0.006353 -0.001057 17 H -0.000271 0.000099 0.000901 -0.000098 0.005763 -0.021493 18 H -0.000263 -0.000187 -0.000194 0.000080 -0.000280 0.000573 19 H 0.004930 -0.009125 0.000317 -0.000088 -0.000314 0.001465 20 H -0.005096 -0.001105 -0.000090 -0.000240 0.000066 0.000164 13 14 15 16 17 18 1 C 0.001287 -0.000871 0.000229 0.001105 -0.011427 -0.023478 2 C -0.003312 0.012820 -0.012498 -0.020505 -0.037463 0.380010 3 C 0.032460 -0.027511 -0.020614 0.383620 0.427913 -0.016675 4 C -0.051640 -0.035973 0.003929 -0.028586 -0.033177 0.001964 5 C -0.018439 0.026558 -0.031280 0.016012 -0.022483 -0.001607 6 C 0.001105 0.000611 -0.005693 -0.003460 0.019425 0.006087 7 H 0.000001 -0.000018 0.000002 0.000084 -0.000271 -0.000263 8 H -0.000016 0.000013 0.000027 0.000068 0.000099 -0.000187 9 H -0.000189 -0.000334 0.003753 -0.000094 0.000901 -0.000194 10 H 0.003920 -0.000092 -0.000272 -0.000238 -0.000098 0.000080 11 H -0.006150 -0.006480 0.006970 -0.006353 0.005763 -0.000280 12 C 0.414053 0.399619 0.437196 -0.001057 -0.021493 0.000573 13 H 0.543490 -0.023563 -0.029207 -0.000278 -0.000008 0.000015 14 H -0.023563 0.547635 -0.030473 0.002869 -0.000162 -0.000021 15 H -0.029207 -0.030473 0.532863 -0.000400 0.004416 -0.000020 16 H -0.000278 0.002869 -0.000400 0.471166 -0.016156 -0.004757 17 H -0.000008 -0.000162 0.004416 -0.016156 0.446348 -0.000973 18 H 0.000015 -0.000021 -0.000020 -0.004757 -0.000973 0.455784 19 H -0.000005 -0.000003 -0.000024 0.000228 -0.002866 -0.001101 20 H -0.000002 -0.000002 -0.000000 -0.000307 0.000249 -0.004525 19 20 1 C 0.397146 0.400499 2 C -0.026234 -0.038375 3 C -0.016797 0.001143 4 C 0.019018 -0.005572 5 C -0.008909 0.022302 6 C -0.039792 -0.035059 7 H 0.004930 -0.005096 8 H -0.009125 -0.001105 9 H 0.000317 -0.000090 10 H -0.000088 -0.000240 11 H -0.000314 0.000066 12 C 0.001465 0.000164 13 H -0.000005 -0.000002 14 H -0.000003 -0.000002 15 H -0.000024 -0.000000 16 H 0.000228 -0.000307 17 H -0.002866 0.000249 18 H -0.001101 -0.004525 19 H 0.450317 -0.013715 20 H -0.013715 0.471487 Mulliken charges: 1 1 C -0.379097 2 C 0.389227 3 C -0.474762 4 C 0.352797 5 C -0.228093 6 C -0.271666 7 H 0.147749 8 H 0.140898 9 H 0.129795 10 H 0.128791 11 H 0.108175 12 C -0.568574 13 H 0.136479 14 H 0.135378 15 H 0.141096 16 H 0.207041 17 H 0.241462 18 H 0.209569 19 H 0.245555 20 H 0.208180 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.074637 2 C 0.598796 3 C -0.026259 4 C 0.460972 5 C 0.030493 6 C 0.016981 12 C -0.155620 APT charges: 1 1 C -0.303594 2 C 0.763959 3 C -0.315879 4 C 0.155398 5 C 0.085333 6 C 0.109745 7 H -0.012632 8 H -0.010886 9 H -0.033259 10 H -0.017283 11 H -0.048780 12 C 0.085964 13 H -0.016602 14 H -0.025293 15 H -0.020673 16 H 0.111205 17 H 0.149011 18 H 0.071304 19 H 0.151647 20 H 0.121316 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030631 2 C 0.835263 3 C -0.055663 4 C 0.106618 5 C 0.034790 6 C 0.086227 12 C 0.023395 Electronic spatial extent (au): = 812.2174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2117 Y= 4.0863 Z= 0.4879 Tot= 5.8885 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.6475 YY= -32.5949 ZZ= -40.3559 XY= -2.8790 XZ= -1.2294 YZ= 0.6162 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8853 YY= 1.9379 ZZ= -5.8232 XY= -2.8790 XZ= -1.2294 YZ= 0.6162 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.0720 YYY= 18.2006 ZZZ= 1.7263 XYY= -7.5308 XXY= 7.7785 XXZ= 0.9010 XZZ= -3.8179 YZZ= 2.9129 YYZ= -0.4213 XYZ= 0.0477 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -601.7908 YYYY= -293.3485 ZZZZ= -88.8949 XXXY= -14.1954 XXXZ= -6.3478 YYYX= -13.2624 YYYZ= -0.2656 ZZZX= -2.1579 ZZZY= 2.7618 XXYY= -147.1184 XXZZ= -118.3572 YYZZ= -68.4120 XXYZ= -0.4906 YYXZ= -4.0152 ZZXY= 1.0398 N-N= 3.181252209436D+02 E-N=-1.260511685765D+03 KE= 2.730281783712D+02 Exact polarizability: 114.200 5.204 100.656 -0.589 0.260 83.649 Approx polarizability: 118.936 7.330 108.204 -0.790 -0.229 98.522 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 --- -12.6400 -0.0003 -0.0001 0.0005 21.7051 30.9820 Low frequencies --- 131.5897 192.7806 239.2689 Diagonal vibrational polarizability: 17.7197819 6.7929269 5.6193665 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 -- 130.9999 192.6732 239.2460 Red. masses -- 2.1004 1.5320 1.0894 Frc consts -- 0.0212 0.0335 0.0367 IR Inten -- 2.2857 2.9315 1.7976 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.16 -0.01 -0.02 -0.04 0.00 -0.00 0.02 2 6 -0.01 0.01 -0.03 0.01 -0.02 0.15 -0.01 0.00 -0.03 3 6 0.01 0.00 0.17 0.00 -0.00 -0.05 -0.00 -0.01 0.04 4 6 -0.03 0.02 0.04 -0.01 -0.02 0.01 -0.00 -0.01 0.03 5 6 0.00 0.03 0.10 -0.03 0.04 0.09 -0.01 -0.01 0.01 6 6 0.02 -0.03 0.05 0.03 0.01 -0.08 0.01 0.01 -0.05 7 1 0.06 -0.17 0.07 0.16 0.07 -0.09 0.05 0.10 -0.06 8 1 -0.00 0.03 0.13 -0.02 -0.03 -0.19 -0.02 -0.02 -0.13 9 1 -0.02 0.09 0.10 -0.14 0.17 0.09 -0.04 -0.04 0.01 10 1 0.02 0.02 0.16 0.00 0.01 0.24 -0.01 -0.01 -0.00 11 1 -0.17 0.05 0.04 -0.03 -0.11 0.02 -0.02 -0.01 0.03 12 6 0.03 -0.02 -0.16 0.01 -0.00 -0.03 0.01 0.02 -0.02 13 1 -0.02 -0.01 -0.29 -0.04 -0.06 0.09 -0.13 -0.19 0.42 14 1 -0.03 -0.00 -0.20 0.02 -0.09 -0.18 0.10 -0.28 -0.45 15 1 0.20 -0.08 -0.17 0.05 0.16 -0.05 0.07 0.54 -0.08 16 1 0.12 0.09 0.36 -0.19 -0.09 -0.30 0.07 0.03 0.13 17 1 -0.13 -0.21 0.28 0.25 0.25 -0.22 -0.10 -0.10 0.10 18 1 -0.03 0.00 -0.08 0.03 -0.03 0.39 -0.01 0.01 -0.09 19 1 -0.26 0.06 -0.24 -0.28 -0.14 -0.14 0.18 -0.01 0.09 20 1 0.10 -0.00 -0.36 0.11 0.08 -0.24 -0.07 -0.03 0.16 4 5 6 A A A Frequencies -- 253.2378 303.5617 353.5923 Red. masses -- 1.4317 2.1873 1.5584 Frc consts -- 0.0541 0.1188 0.1148 IR Inten -- 0.9362 3.8918 8.9580 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.02 0.06 0.03 -0.04 -0.02 0.12 2 6 -0.03 -0.00 -0.06 0.06 0.01 0.00 -0.01 -0.02 -0.00 3 6 -0.01 0.01 0.01 0.03 -0.13 -0.02 -0.03 -0.03 -0.10 4 6 -0.01 -0.01 0.06 0.01 -0.13 0.02 0.03 0.00 -0.08 5 6 -0.03 0.03 0.10 -0.04 -0.11 0.03 0.01 0.09 0.03 6 6 0.04 0.03 -0.10 -0.05 0.04 -0.03 0.04 0.04 -0.02 7 1 0.19 0.22 -0.14 0.00 0.14 -0.05 0.11 0.18 -0.04 8 1 -0.03 -0.06 -0.31 -0.12 0.03 -0.13 0.08 -0.06 -0.15 9 1 -0.17 0.11 0.10 -0.07 -0.12 0.04 -0.02 0.25 0.02 10 1 0.01 0.01 0.23 -0.13 -0.15 0.03 0.03 0.05 0.19 11 1 -0.07 -0.05 0.07 0.01 -0.18 0.02 0.06 -0.04 -0.08 12 6 0.02 -0.03 -0.05 0.02 0.21 -0.02 0.00 -0.05 0.02 13 1 0.04 0.06 -0.33 0.32 0.39 -0.08 -0.03 -0.07 0.02 14 1 -0.07 0.11 0.10 -0.28 0.41 -0.01 0.09 -0.06 0.10 15 1 0.12 -0.30 -0.03 0.03 0.21 -0.02 -0.08 -0.10 0.03 16 1 -0.02 -0.03 -0.05 0.19 -0.10 0.11 0.20 0.16 0.34 17 1 -0.01 0.07 -0.01 -0.06 -0.25 0.06 -0.37 -0.41 0.17 18 1 -0.04 -0.00 -0.15 0.15 0.05 0.01 0.02 0.00 -0.01 19 1 0.40 -0.03 0.18 -0.12 0.02 -0.02 -0.35 -0.17 -0.02 20 1 -0.17 -0.09 0.35 0.05 0.13 -0.07 0.12 0.05 -0.17 7 8 9 A A A Frequencies -- 419.3628 452.5569 535.8126 Red. masses -- 2.0846 2.8401 3.3748 Frc consts -- 0.2160 0.3427 0.5709 IR Inten -- 10.1229 6.1454 11.1219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 0.06 -0.14 -0.03 -0.05 0.10 -0.09 0.13 2 6 -0.09 0.01 -0.03 -0.01 -0.13 0.01 0.15 -0.05 -0.04 3 6 -0.08 0.00 -0.04 0.04 -0.07 0.05 0.11 0.18 -0.08 4 6 0.07 0.01 0.14 0.15 0.02 -0.05 -0.03 0.10 0.13 5 6 0.04 -0.06 -0.03 -0.09 0.15 -0.05 -0.16 -0.00 -0.02 6 6 -0.01 0.08 0.02 -0.15 -0.01 -0.01 -0.14 -0.17 -0.06 7 1 0.02 0.20 -0.01 -0.29 -0.19 0.03 -0.23 -0.13 -0.06 8 1 0.01 -0.00 -0.10 0.00 0.01 0.21 -0.11 -0.16 -0.00 9 1 0.12 -0.35 -0.01 -0.19 0.37 -0.05 -0.31 -0.10 -0.01 10 1 -0.06 -0.03 -0.32 -0.13 0.04 0.24 0.03 0.09 -0.03 11 1 0.10 0.02 0.13 0.22 0.06 -0.05 -0.01 0.11 0.13 12 6 0.16 -0.04 -0.01 0.19 0.03 0.02 0.02 0.03 -0.01 13 1 0.05 -0.07 -0.14 0.22 0.04 0.04 -0.05 0.03 -0.14 14 1 0.13 -0.08 -0.12 0.17 0.03 -0.00 -0.06 0.03 -0.11 15 1 0.39 -0.07 -0.03 0.19 0.07 0.02 0.23 0.02 -0.03 16 1 -0.12 -0.08 -0.17 -0.14 -0.00 0.03 0.23 0.19 0.02 17 1 -0.15 0.24 -0.10 0.11 -0.06 0.01 -0.22 0.15 0.04 18 1 -0.06 0.04 -0.18 0.06 -0.10 0.08 0.02 -0.11 -0.17 19 1 -0.38 -0.01 -0.05 0.20 0.06 0.09 -0.23 -0.22 -0.02 20 1 0.02 0.01 -0.20 -0.28 0.02 0.23 0.28 0.17 -0.15 10 11 12 A A A Frequencies -- 640.4857 740.6723 777.9039 Red. masses -- 1.8094 1.9558 2.0111 Frc consts -- 0.4373 0.6322 0.7170 IR Inten -- 13.8247 5.4873 8.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 -0.07 0.05 0.02 0.08 -0.04 -0.02 -0.04 2 6 -0.07 0.12 0.05 -0.09 0.15 0.01 -0.02 -0.02 0.00 3 6 -0.09 0.03 -0.12 -0.04 0.05 0.09 0.05 0.16 -0.00 4 6 0.01 -0.02 0.03 0.02 -0.07 -0.08 0.03 0.02 -0.13 5 6 -0.01 -0.06 0.02 -0.00 -0.08 -0.05 -0.02 -0.10 0.11 6 6 -0.01 -0.05 -0.03 0.01 -0.08 -0.04 -0.08 -0.04 0.07 7 1 -0.09 -0.30 0.02 -0.16 -0.07 -0.04 0.27 0.27 -0.01 8 1 -0.06 0.12 0.20 -0.02 -0.02 0.04 -0.29 -0.15 -0.37 9 1 -0.09 -0.06 0.03 -0.22 0.33 -0.06 0.21 -0.21 0.10 10 1 0.03 -0.05 0.06 0.07 -0.18 0.43 -0.10 -0.08 -0.12 11 1 0.09 -0.12 0.04 0.02 0.06 -0.09 -0.08 -0.07 -0.11 12 6 0.08 -0.01 0.02 0.07 -0.01 0.01 0.08 0.00 -0.01 13 1 0.02 -0.02 -0.06 0.19 0.02 0.11 0.16 -0.00 0.15 14 1 0.07 -0.03 -0.02 0.06 0.02 0.04 0.20 0.02 0.17 15 1 0.19 -0.04 0.01 -0.06 0.05 0.01 -0.21 -0.00 0.01 16 1 0.12 0.16 0.19 -0.08 -0.05 -0.08 -0.05 0.28 0.10 17 1 -0.33 -0.18 0.04 0.20 0.11 -0.01 0.14 -0.09 0.05 18 1 -0.06 0.07 0.58 -0.19 0.15 -0.46 -0.15 -0.09 0.10 19 1 0.25 -0.08 0.00 -0.19 -0.10 -0.01 0.02 0.18 -0.01 20 1 -0.07 0.00 0.18 0.14 -0.03 -0.11 -0.08 -0.04 0.01 13 14 15 A A A Frequencies -- 849.1137 881.5868 929.8726 Red. masses -- 3.0493 1.7320 1.3375 Frc consts -- 1.2953 0.7931 0.6814 IR Inten -- 29.6239 8.0026 9.4035 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.09 -0.01 0.07 0.06 0.02 -0.03 -0.02 0.01 2 6 -0.04 -0.11 -0.01 0.05 -0.05 -0.04 -0.03 0.04 -0.05 3 6 -0.09 0.01 0.02 -0.09 -0.11 0.02 0.05 0.04 0.01 4 6 -0.00 -0.04 -0.03 0.00 0.10 -0.02 0.01 -0.04 0.03 5 6 -0.15 0.03 -0.05 0.06 -0.08 0.01 0.01 0.01 -0.08 6 6 0.02 0.19 0.08 -0.07 -0.05 0.01 0.01 -0.04 0.05 7 1 -0.07 0.26 0.07 -0.04 0.19 -0.04 0.03 0.23 -0.00 8 1 -0.07 0.24 0.04 -0.25 -0.05 -0.20 0.05 -0.20 -0.17 9 1 -0.13 0.04 -0.05 -0.02 0.20 -0.01 -0.01 0.22 -0.09 10 1 -0.37 -0.07 -0.04 0.19 -0.09 0.27 0.07 -0.02 0.14 11 1 0.04 -0.01 -0.03 0.02 0.25 -0.04 0.23 0.04 0.01 12 6 0.05 -0.02 0.01 0.01 0.05 -0.01 -0.05 -0.04 0.03 13 1 0.15 0.04 0.02 -0.27 -0.09 -0.05 0.06 0.07 -0.11 14 1 -0.05 0.03 -0.03 0.28 -0.09 0.07 -0.33 0.03 -0.20 15 1 0.07 0.05 0.00 -0.00 -0.11 0.01 0.24 0.08 0.00 16 1 -0.21 0.05 0.01 -0.14 -0.12 -0.03 0.18 -0.02 -0.01 17 1 -0.10 -0.01 0.02 -0.26 0.18 -0.03 0.03 0.04 0.01 18 1 -0.32 -0.27 0.04 0.15 -0.02 0.18 -0.06 -0.02 0.43 19 1 0.03 0.21 -0.10 -0.00 0.41 -0.02 -0.08 0.43 -0.02 20 1 0.32 -0.25 -0.14 0.11 0.13 -0.03 -0.05 -0.23 -0.04 16 17 18 A A A Frequencies -- 950.5474 965.5196 991.3974 Red. masses -- 1.5864 1.6962 1.5423 Frc consts -- 0.8445 0.9316 0.8932 IR Inten -- 8.9436 16.2319 3.4201 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 -0.02 0.02 -0.03 0.03 0.04 0.07 -0.01 2 6 -0.03 0.07 0.05 0.00 0.09 -0.06 0.03 -0.05 0.03 3 6 -0.03 -0.09 -0.03 0.00 -0.09 0.04 -0.08 0.02 0.00 4 6 -0.04 0.03 -0.01 -0.07 0.01 -0.01 -0.01 -0.06 0.01 5 6 -0.05 0.08 -0.00 -0.08 0.09 -0.01 0.07 0.08 -0.00 6 6 -0.02 -0.10 0.04 0.02 -0.07 0.02 -0.04 -0.06 -0.01 7 1 0.19 0.11 -0.01 0.16 0.00 -0.00 0.07 0.01 -0.03 8 1 -0.10 -0.19 -0.20 0.09 -0.18 -0.08 -0.07 -0.08 -0.08 9 1 0.12 -0.07 -0.00 0.03 -0.09 -0.01 0.22 0.04 -0.01 10 1 0.04 0.19 -0.21 -0.07 0.16 -0.23 0.18 0.16 -0.10 11 1 0.18 -0.09 -0.00 -0.35 0.08 -0.02 -0.06 -0.04 0.00 12 6 0.03 0.03 0.06 0.10 -0.01 -0.03 0.01 -0.10 0.01 13 1 -0.17 -0.02 -0.16 0.28 0.01 0.22 0.44 0.11 0.10 14 1 0.04 -0.06 -0.10 0.16 0.06 0.19 -0.38 0.11 -0.08 15 1 0.34 -0.05 0.04 -0.25 0.04 -0.00 -0.02 0.17 -0.02 16 1 -0.06 -0.05 0.02 0.21 -0.25 -0.08 -0.26 0.12 0.04 17 1 0.43 -0.42 -0.05 -0.18 0.27 -0.03 -0.27 0.12 0.03 18 1 -0.06 0.09 -0.30 0.14 0.13 0.32 -0.01 -0.05 -0.15 19 1 0.03 0.07 -0.02 -0.04 0.00 -0.00 0.07 0.12 0.00 20 1 0.06 0.01 -0.01 0.03 -0.18 -0.04 0.06 0.42 0.05 19 20 21 A A A Frequencies -- 1015.9731 1047.4269 1095.9692 Red. masses -- 1.2169 1.8186 2.6999 Frc consts -- 0.7401 1.1756 1.9107 IR Inten -- 66.3506 13.2873 0.8714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.04 -0.07 0.07 0.00 0.06 0.00 0.04 2 6 -0.05 -0.04 -0.01 0.07 -0.03 0.03 -0.05 0.07 -0.03 3 6 0.02 0.01 -0.01 -0.05 0.03 -0.02 -0.02 -0.03 0.06 4 6 -0.03 -0.01 0.04 -0.01 0.01 -0.01 0.29 -0.04 0.00 5 6 0.05 0.03 0.01 -0.13 -0.05 -0.04 -0.04 0.08 0.07 6 6 -0.00 -0.00 -0.07 0.17 -0.06 0.03 -0.04 -0.08 -0.05 7 1 -0.33 0.02 -0.06 0.17 -0.05 0.03 0.01 -0.11 -0.04 8 1 0.14 0.00 0.10 0.45 -0.23 0.06 0.12 -0.16 0.01 9 1 -0.25 -0.17 0.04 -0.32 -0.09 -0.03 -0.01 -0.30 0.09 10 1 0.26 0.15 -0.04 -0.22 -0.12 0.04 -0.31 0.03 -0.23 11 1 -0.22 -0.29 0.08 -0.01 -0.01 -0.01 0.41 -0.21 0.02 12 6 0.03 0.01 -0.03 0.02 0.01 0.01 -0.14 0.02 -0.09 13 1 0.03 -0.03 0.10 -0.01 -0.01 -0.01 -0.23 -0.05 -0.02 14 1 0.14 0.01 0.12 0.05 -0.01 0.01 -0.02 -0.01 0.01 15 1 -0.16 -0.03 -0.01 0.04 -0.01 0.01 -0.34 -0.06 -0.07 16 1 0.01 0.00 -0.02 -0.36 0.26 0.12 -0.18 0.04 0.05 17 1 0.24 -0.27 0.01 -0.05 -0.02 0.00 -0.10 0.20 -0.01 18 1 -0.17 -0.11 0.07 0.25 0.07 -0.09 -0.07 0.05 0.10 19 1 -0.12 0.50 -0.02 0.07 0.39 0.04 -0.08 0.17 -0.02 20 1 0.03 0.02 -0.01 -0.03 0.10 -0.03 0.10 0.06 -0.01 22 23 24 A A A Frequencies -- 1111.7399 1143.1067 1167.6402 Red. masses -- 1.1556 2.2224 1.8031 Frc consts -- 0.8415 1.7110 1.4484 IR Inten -- 73.4849 3.5357 56.6467 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.01 -0.01 -0.11 0.02 0.05 0.03 2 6 -0.05 -0.04 0.01 -0.02 0.02 0.13 -0.08 -0.03 -0.01 3 6 0.03 0.02 0.01 0.01 -0.02 -0.10 0.04 -0.06 -0.03 4 6 -0.02 -0.04 0.00 0.08 0.02 0.16 0.04 0.17 -0.01 5 6 -0.00 0.01 -0.02 0.00 -0.00 -0.10 -0.06 -0.06 0.05 6 6 0.02 -0.02 0.01 -0.02 -0.01 0.12 0.07 -0.01 -0.02 7 1 0.18 -0.06 0.01 -0.02 0.36 0.05 0.16 -0.20 0.01 8 1 0.19 -0.13 0.01 -0.00 -0.20 -0.17 -0.17 0.20 0.06 9 1 0.11 0.08 -0.03 -0.23 0.12 -0.09 -0.11 -0.12 0.06 10 1 -0.26 -0.13 0.02 0.06 -0.05 0.18 0.02 -0.00 -0.01 11 1 -0.01 0.05 -0.01 -0.05 0.12 0.15 0.14 0.48 -0.04 12 6 0.01 0.04 0.00 -0.02 -0.01 -0.11 -0.02 -0.09 -0.02 13 1 -0.14 -0.04 -0.02 0.09 -0.04 0.21 0.33 0.08 0.06 14 1 0.15 -0.04 0.02 0.06 0.09 0.19 -0.30 0.10 -0.02 15 1 0.03 -0.07 0.01 -0.47 0.01 -0.08 -0.08 0.20 -0.04 16 1 0.34 -0.25 -0.17 0.19 -0.04 0.01 0.08 -0.18 -0.15 17 1 -0.11 0.01 0.04 -0.09 -0.13 -0.01 0.14 -0.27 0.01 18 1 -0.36 -0.20 0.02 -0.07 0.03 -0.31 -0.07 -0.03 0.04 19 1 -0.03 0.04 -0.02 0.14 -0.05 -0.04 -0.19 0.08 -0.03 20 1 -0.00 0.57 0.15 -0.09 -0.09 0.05 -0.05 0.10 0.14 25 26 27 A A A Frequencies -- 1244.2038 1246.9970 1257.4590 Red. masses -- 1.4231 1.3720 1.3072 Frc consts -- 1.2980 1.2570 1.2178 IR Inten -- 29.1255 51.7392 7.1816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.00 0.00 -0.02 0.03 -0.00 0.02 0.05 2 6 0.03 0.03 0.10 0.02 0.02 -0.11 0.00 -0.02 0.01 3 6 -0.02 -0.01 -0.05 -0.08 0.00 -0.00 0.01 0.03 -0.01 4 6 -0.01 0.02 -0.01 -0.01 0.03 0.08 -0.01 -0.07 0.09 5 6 0.04 0.00 0.07 0.04 -0.01 -0.01 -0.03 0.02 -0.06 6 6 -0.05 0.02 -0.09 -0.05 0.02 0.00 0.01 -0.01 -0.04 7 1 -0.14 -0.11 -0.06 0.03 -0.00 0.00 0.42 -0.37 0.00 8 1 0.21 -0.07 0.07 0.20 -0.16 -0.00 -0.34 0.27 0.01 9 1 0.29 0.04 0.05 0.16 0.11 -0.02 0.35 0.28 -0.09 10 1 -0.39 -0.19 -0.01 -0.28 -0.20 0.10 -0.03 0.00 -0.01 11 1 -0.09 0.32 -0.04 -0.02 0.15 0.07 0.06 0.03 0.08 12 6 0.00 -0.02 0.02 0.01 -0.02 -0.03 0.01 0.03 -0.04 13 1 0.05 0.02 -0.01 0.08 -0.01 0.10 -0.08 -0.06 0.10 14 1 -0.06 0.00 -0.02 -0.02 0.05 0.07 0.13 0.02 0.09 15 1 0.05 0.04 0.01 -0.10 0.03 -0.02 -0.13 -0.08 -0.02 16 1 0.26 -0.03 0.10 -0.13 0.14 0.14 -0.14 0.08 -0.02 17 1 -0.04 0.10 -0.07 0.53 -0.24 -0.10 0.03 -0.13 0.04 18 1 -0.00 0.05 -0.27 0.03 -0.01 0.29 0.07 0.01 -0.02 19 1 0.10 0.48 0.03 0.13 -0.22 0.06 -0.15 0.24 -0.00 20 1 0.04 -0.22 -0.12 0.16 0.26 -0.15 -0.05 -0.22 0.05 28 29 30 A A A Frequencies -- 1283.3948 1308.5820 1340.4895 Red. masses -- 1.1272 1.0778 1.2502 Frc consts -- 1.0939 1.0874 1.3236 IR Inten -- 186.3618 14.5808 1.6960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.03 0.04 0.02 -0.01 0.01 0.02 -0.02 2 6 0.00 -0.01 0.01 0.01 -0.02 -0.01 0.02 -0.00 -0.00 3 6 -0.03 -0.03 -0.01 -0.04 -0.03 -0.01 -0.00 0.00 0.00 4 6 0.01 -0.00 -0.01 0.00 0.02 -0.00 -0.07 -0.05 0.01 5 6 -0.04 -0.01 -0.01 0.01 -0.01 -0.01 -0.06 -0.03 0.06 6 6 0.03 0.01 0.01 -0.01 0.01 0.00 -0.01 0.03 -0.02 7 1 0.11 -0.10 0.02 0.09 -0.03 0.01 -0.17 0.11 -0.02 8 1 -0.17 0.15 0.01 0.03 -0.01 0.00 0.34 -0.15 0.08 9 1 -0.05 -0.00 -0.01 -0.05 0.03 -0.01 0.25 0.03 0.04 10 1 0.27 0.15 -0.04 -0.02 -0.02 -0.01 0.33 0.19 -0.05 11 1 0.15 -0.04 -0.01 -0.07 -0.12 0.01 0.62 0.30 -0.04 12 6 0.00 0.00 -0.01 -0.00 -0.01 0.01 0.01 0.01 -0.05 13 1 0.02 0.00 0.01 0.02 0.01 -0.01 0.04 -0.03 0.12 14 1 0.02 0.00 0.01 -0.01 -0.00 -0.01 0.11 0.02 0.08 15 1 -0.05 -0.00 -0.01 0.01 0.01 0.00 -0.09 -0.05 -0.03 16 1 0.31 0.06 0.30 0.25 0.19 0.43 -0.04 0.03 0.01 17 1 0.16 0.30 -0.16 0.26 0.35 -0.21 -0.01 0.02 0.00 18 1 -0.26 -0.14 -0.02 0.00 -0.04 -0.05 -0.06 -0.05 0.01 19 1 0.37 0.09 0.16 -0.41 -0.02 -0.16 -0.10 -0.06 -0.06 20 1 0.20 0.13 -0.37 -0.24 -0.03 0.43 -0.08 -0.07 0.12 31 32 33 A A A Frequencies -- 1353.0303 1368.4234 1375.3306 Red. masses -- 1.2855 1.3987 1.4679 Frc consts -- 1.3865 1.5432 1.6359 IR Inten -- 1.0805 5.8665 9.6080 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 -0.00 0.01 -0.05 0.01 -0.01 -0.01 -0.01 2 6 0.00 -0.02 0.01 0.04 0.04 0.01 0.02 -0.03 -0.01 3 6 -0.07 0.06 0.04 -0.01 0.00 0.01 -0.07 0.06 -0.01 4 6 -0.07 0.05 -0.01 -0.02 -0.01 -0.02 0.01 -0.13 -0.01 5 6 0.04 0.01 -0.01 0.07 -0.01 -0.02 0.05 0.08 0.02 6 6 0.02 -0.01 0.00 -0.13 0.09 0.02 0.04 -0.04 0.02 7 1 -0.04 0.03 0.00 0.65 -0.31 0.06 -0.10 0.12 -0.00 8 1 -0.15 0.10 -0.01 0.23 -0.14 0.05 -0.29 0.17 -0.02 9 1 -0.11 -0.02 0.00 -0.49 -0.18 0.01 -0.35 -0.30 0.05 10 1 -0.20 -0.11 -0.00 0.18 0.04 0.03 -0.06 0.04 -0.03 11 1 0.55 -0.43 0.04 0.12 0.08 -0.04 0.00 0.65 -0.10 12 6 0.01 -0.02 -0.04 0.01 -0.00 0.00 0.01 0.03 0.01 13 1 0.11 0.00 0.07 0.01 0.00 -0.02 -0.07 -0.02 0.03 14 1 0.04 0.04 0.10 -0.01 -0.01 -0.03 0.03 -0.05 -0.10 15 1 -0.05 0.06 -0.04 -0.02 -0.00 0.00 -0.03 -0.16 0.02 16 1 0.28 -0.21 -0.11 -0.05 -0.06 -0.09 0.16 -0.02 0.01 17 1 0.01 -0.01 0.04 -0.06 -0.06 0.04 0.17 -0.06 -0.03 18 1 0.38 0.17 -0.05 -0.06 -0.01 -0.04 0.18 0.05 0.04 19 1 0.00 0.09 -0.00 -0.01 0.10 -0.00 -0.05 0.01 -0.02 20 1 0.01 0.13 0.02 0.01 -0.04 0.02 -0.04 0.06 0.06 34 35 36 A A A Frequencies -- 1400.7693 1414.1183 1426.0513 Red. masses -- 1.5556 1.4777 1.5245 Frc consts -- 1.7983 1.7411 1.8266 IR Inten -- 1.4002 8.7278 3.1294 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.02 0.00 0.12 0.01 -0.01 -0.09 -0.00 2 6 0.04 -0.01 0.00 0.04 -0.05 0.00 -0.04 0.06 -0.00 3 6 0.05 -0.04 -0.01 -0.07 0.04 0.01 0.12 -0.07 -0.02 4 6 -0.10 0.02 0.00 0.03 0.00 -0.01 -0.06 -0.01 0.01 5 6 0.09 0.05 0.00 0.01 0.01 -0.00 0.05 0.02 -0.00 6 6 0.00 -0.06 -0.01 -0.02 -0.03 -0.01 0.02 -0.00 0.01 7 1 -0.02 0.03 -0.03 0.07 -0.02 -0.01 -0.05 0.03 0.01 8 1 -0.12 0.02 -0.02 0.06 -0.08 0.00 -0.17 0.11 -0.03 9 1 -0.22 -0.13 0.03 -0.02 -0.05 0.00 -0.18 0.00 0.00 10 1 -0.39 -0.19 0.01 -0.05 -0.02 0.01 -0.15 -0.06 -0.05 11 1 0.32 -0.03 0.01 -0.05 -0.03 -0.00 0.13 0.09 0.00 12 6 0.06 -0.01 -0.00 -0.11 -0.01 -0.03 -0.08 0.01 -0.04 13 1 -0.13 -0.10 -0.03 0.38 0.19 0.17 0.28 0.11 0.23 14 1 -0.16 0.12 -0.03 0.36 -0.16 0.22 0.31 -0.09 0.23 15 1 -0.22 0.04 0.01 0.46 0.00 -0.06 0.40 -0.04 -0.05 16 1 -0.15 0.10 0.08 0.19 -0.15 -0.09 -0.34 0.26 0.17 17 1 -0.09 0.09 -0.01 0.05 -0.08 0.02 -0.11 0.14 -0.03 18 1 -0.42 -0.24 0.02 -0.11 -0.14 0.02 -0.10 0.05 -0.02 19 1 0.01 -0.16 0.03 0.04 -0.15 0.03 -0.03 0.10 -0.02 20 1 -0.03 -0.36 -0.10 -0.01 -0.40 -0.11 0.01 0.30 0.07 37 38 39 A A A Frequencies -- 1477.9632 1487.8735 1493.0489 Red. masses -- 1.7232 1.0621 1.0636 Frc consts -- 2.2178 1.3853 1.3969 IR Inten -- 21.0410 15.1416 9.9895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 -0.01 -0.01 -0.02 -0.00 0.01 0.02 0.00 2 6 0.18 0.09 -0.01 0.01 0.01 -0.00 -0.02 -0.02 0.00 3 6 -0.09 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.01 0.00 4 6 0.03 0.01 -0.00 0.00 -0.03 -0.00 0.02 -0.01 -0.02 5 6 -0.01 -0.00 0.00 -0.01 0.03 -0.02 0.01 -0.02 0.02 6 6 0.07 0.04 0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 7 1 -0.33 -0.34 0.10 0.14 0.22 -0.05 -0.01 -0.04 0.01 8 1 -0.21 -0.06 -0.42 0.01 0.13 0.23 0.03 -0.05 -0.03 9 1 -0.01 0.05 -0.00 0.11 -0.25 -0.00 -0.15 0.22 0.01 10 1 0.01 0.03 -0.05 0.06 -0.02 0.24 -0.01 0.06 -0.27 11 1 -0.01 -0.04 0.01 -0.02 0.05 -0.01 -0.07 0.03 -0.03 12 6 -0.00 -0.02 -0.01 0.00 -0.04 -0.00 0.01 -0.00 -0.04 13 1 -0.06 -0.02 -0.07 -0.22 -0.05 -0.30 -0.32 -0.30 0.38 14 1 0.00 0.06 0.14 0.11 0.15 0.44 -0.30 0.39 0.33 15 1 0.03 0.19 -0.03 0.09 0.58 -0.07 0.36 -0.01 -0.04 16 1 -0.07 -0.14 -0.15 -0.01 0.02 0.01 0.06 -0.01 0.00 17 1 -0.02 -0.15 0.06 0.01 0.01 -0.00 0.01 0.01 -0.00 18 1 -0.43 -0.22 0.02 -0.01 0.00 0.01 0.07 0.03 -0.01 19 1 -0.16 0.07 -0.05 -0.01 0.02 -0.01 0.03 -0.02 0.01 20 1 -0.15 0.07 0.19 -0.01 0.03 0.02 0.02 -0.03 -0.03 40 41 42 A A A Frequencies -- 1496.1429 1498.9654 2842.4611 Red. masses -- 1.0873 1.2541 1.0697 Frc consts -- 1.4339 1.6602 5.0923 IR Inten -- 15.9467 28.9343 132.7747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 -0.04 -0.05 -0.01 -0.01 0.00 0.03 2 6 0.02 0.02 0.00 0.09 0.05 -0.00 -0.01 -0.00 -0.00 3 6 -0.01 -0.01 0.00 -0.04 -0.00 0.01 -0.02 -0.02 -0.06 4 6 0.00 0.03 -0.02 0.02 0.03 0.00 0.00 0.00 0.00 5 6 -0.03 0.04 -0.04 -0.00 -0.03 0.01 0.00 0.00 0.00 6 6 0.00 0.00 -0.01 -0.00 -0.05 -0.03 0.00 -0.00 -0.00 7 1 0.03 0.02 -0.01 0.23 0.52 -0.12 -0.00 0.00 0.01 8 1 -0.01 0.04 0.04 0.00 0.29 0.52 -0.00 -0.00 0.00 9 1 0.26 -0.49 -0.00 -0.06 0.24 -0.01 -0.00 -0.00 -0.01 10 1 0.08 -0.09 0.53 -0.04 0.03 -0.22 -0.00 0.00 0.00 11 1 -0.02 -0.09 -0.00 -0.04 -0.07 0.01 -0.00 -0.00 -0.03 12 6 0.00 0.02 -0.02 -0.00 0.01 -0.00 0.00 -0.00 -0.00 13 1 -0.02 -0.12 0.39 0.06 0.00 0.11 -0.00 0.00 0.00 14 1 -0.21 0.12 -0.07 -0.07 -0.02 -0.12 -0.00 -0.00 0.00 15 1 0.16 -0.33 0.01 -0.01 -0.17 0.02 0.00 0.00 0.01 16 1 -0.00 -0.02 -0.01 -0.03 -0.08 -0.08 -0.01 -0.01 -0.02 17 1 -0.02 0.01 0.00 -0.02 -0.08 0.03 0.25 0.29 0.82 18 1 -0.07 -0.03 -0.01 -0.23 -0.11 0.01 -0.00 -0.01 0.00 19 1 -0.03 0.03 -0.01 -0.06 0.04 -0.02 0.15 0.00 -0.40 20 1 -0.02 0.02 0.04 -0.07 0.04 0.07 0.00 -0.00 0.02 43 44 45 A A A Frequencies -- 2858.3192 3009.7049 3014.7066 Red. masses -- 1.0747 1.0730 1.0742 Frc consts -- 5.1733 5.7265 5.7519 IR Inten -- 53.0877 9.0784 40.6917 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.07 -0.00 -0.00 -0.00 -0.02 0.00 -0.01 2 6 0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.01 0.02 -0.02 -0.02 -0.05 0.03 4 6 0.00 -0.00 0.00 0.00 0.00 0.04 -0.00 -0.00 -0.00 5 6 0.00 -0.00 0.00 -0.01 0.01 -0.06 -0.00 0.01 -0.03 6 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.00 0.01 7 1 -0.00 -0.00 -0.03 -0.00 -0.02 -0.08 -0.00 -0.01 -0.09 8 1 0.01 0.01 -0.00 0.01 0.02 -0.01 -0.01 -0.00 0.01 9 1 0.00 -0.00 -0.01 0.03 0.06 0.77 0.01 0.03 0.38 10 1 -0.00 0.00 0.00 0.08 -0.17 -0.07 0.05 -0.10 -0.04 11 1 -0.00 -0.00 -0.02 -0.01 -0.05 -0.45 0.00 0.00 0.05 12 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 0.01 13 1 0.00 -0.00 -0.00 -0.01 0.02 0.00 -0.04 0.08 0.03 14 1 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.05 -0.09 0.05 15 1 0.00 -0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 -0.15 16 1 -0.01 -0.02 0.01 -0.12 -0.28 0.21 0.26 0.61 -0.45 17 1 0.11 0.14 0.39 0.00 0.00 -0.02 -0.01 -0.01 0.03 18 1 0.01 -0.02 0.01 -0.00 0.01 0.00 0.01 -0.02 -0.00 19 1 -0.31 0.01 0.85 0.00 0.00 -0.01 -0.02 0.00 0.00 20 1 0.03 0.00 -0.01 0.01 -0.00 0.00 0.31 -0.05 0.18 46 47 48 A A A Frequencies -- 3019.6322 3022.0805 3028.0338 Red. masses -- 1.0774 1.0474 1.0732 Frc consts -- 5.7883 5.6359 5.7974 IR Inten -- 15.5593 14.3734 49.1135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 -0.03 0.01 -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 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.03 -0.00 -0.01 -0.07 5 6 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.01 0.01 -0.03 6 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 7 1 -0.00 -0.01 -0.07 0.00 0.01 0.04 -0.00 -0.02 -0.11 8 1 -0.03 -0.04 0.02 0.01 0.01 -0.01 -0.00 -0.00 0.00 9 1 -0.01 -0.01 -0.15 -0.00 -0.00 -0.03 0.01 0.02 0.35 10 1 -0.03 0.05 0.02 -0.02 0.04 0.01 0.08 -0.16 -0.05 11 1 -0.00 -0.00 -0.01 -0.01 -0.04 -0.32 0.01 0.09 0.79 12 6 -0.01 -0.00 -0.01 -0.04 -0.01 -0.03 -0.02 -0.00 0.00 13 1 0.04 -0.08 -0.03 0.17 -0.33 -0.11 0.10 -0.21 -0.06 14 1 0.05 0.09 -0.05 0.22 0.34 -0.20 0.13 0.22 -0.12 15 1 0.01 0.01 0.14 0.03 0.06 0.65 0.01 0.02 0.17 16 1 -0.09 -0.22 0.16 0.10 0.24 -0.18 -0.04 -0.11 0.08 17 1 -0.00 -0.00 -0.03 -0.01 -0.01 -0.00 0.01 0.02 0.03 18 1 -0.02 0.04 0.01 0.01 -0.02 -0.00 -0.00 0.01 0.00 19 1 -0.02 -0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.00 20 1 0.78 -0.13 0.45 -0.08 0.01 -0.05 -0.04 0.01 -0.03 49 50 51 A A A Frequencies -- 3048.2590 3077.3372 3083.1405 Red. masses -- 1.0656 1.0952 1.1006 Frc consts -- 5.8340 6.1106 6.1640 IR Inten -- 21.3278 27.6615 55.8579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.00 -0.00 -0.00 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 -0.02 5 6 -0.01 0.02 0.00 0.03 -0.07 -0.04 0.01 -0.02 -0.01 6 6 -0.02 -0.04 -0.05 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 7 1 0.03 0.14 0.86 0.01 0.03 0.15 0.00 0.01 0.04 8 1 0.21 0.30 -0.20 0.06 0.09 -0.05 0.03 0.04 -0.02 9 1 0.00 0.01 0.05 0.02 0.01 0.27 0.00 0.00 0.09 10 1 0.10 -0.20 -0.06 -0.39 0.77 0.23 -0.11 0.21 0.06 11 1 -0.00 0.00 0.05 -0.00 0.01 0.06 0.00 0.02 0.17 12 6 -0.00 -0.00 0.00 -0.01 -0.00 0.03 0.03 0.02 -0.08 13 1 0.00 0.00 0.00 0.05 -0.10 -0.02 -0.08 0.17 0.03 14 1 0.01 0.01 -0.01 0.08 0.13 -0.07 -0.33 -0.52 0.27 15 1 0.00 -0.00 -0.01 -0.01 -0.02 -0.21 0.04 0.07 0.63 16 1 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 18 1 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 19 1 -0.01 0.00 0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.10 -0.02 0.05 0.01 -0.00 0.00 0.00 -0.00 0.00 52 53 54 A A A Frequencies -- 3095.0676 3096.4944 3158.0321 Red. masses -- 1.1001 1.1018 1.0920 Frc consts -- 6.2091 6.2244 6.4163 IR Inten -- 24.7448 38.9430 0.2663 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 0.04 -0.08 -0.01 3 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.04 -0.05 0.07 0.00 0.00 -0.00 0.00 0.00 0.00 7 1 -0.02 -0.08 -0.40 0.00 0.00 0.01 -0.00 -0.00 -0.01 8 1 0.46 0.66 -0.40 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.01 -0.01 -0.09 0.00 0.00 0.02 -0.00 0.00 -0.00 10 1 0.01 -0.02 -0.00 -0.02 0.05 0.01 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.02 0.00 0.01 0.05 0.00 -0.00 -0.01 12 6 -0.00 -0.00 0.00 0.01 -0.09 -0.02 -0.00 -0.00 0.00 13 1 -0.00 0.01 0.00 -0.39 0.73 0.22 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.24 0.34 -0.21 0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.01 0.01 0.00 0.20 0.00 -0.00 -0.00 16 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.02 17 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.00 0.01 18 1 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.45 0.88 0.08 19 1 0.01 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.00 0.01 20 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 411.357609 808.856600 1125.796884 X 0.999980 0.006322 0.000441 Y -0.006324 0.999966 0.005245 Z -0.000408 -0.005248 0.999986 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21056 0.10708 0.07694 Rotational constants (GHZ): 4.38728 2.23123 1.60308 Zero-point vibrational energy 478602.6 (Joules/Mol) 114.38877 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 188.48 277.21 344.22 364.35 436.76 (Kelvin) 508.74 603.37 651.13 770.91 921.52 1065.66 1119.23 1221.69 1268.41 1337.88 1367.63 1389.17 1426.40 1461.76 1507.01 1576.86 1599.55 1644.68 1679.97 1790.13 1794.15 1809.20 1846.52 1882.76 1928.67 1946.71 1968.86 1978.79 2015.39 2034.60 2051.77 2126.46 2140.72 2148.16 2152.62 2156.68 4089.67 4112.48 4330.29 4337.49 4344.58 4348.10 4356.67 4385.76 4427.60 4435.95 4453.11 4455.16 4543.70 Zero-point correction= 0.182290 (Hartree/Particle) Thermal correction to Energy= 0.189798 Thermal correction to Enthalpy= 0.190742 Thermal correction to Gibbs Free Energy= 0.151364 Sum of electronic and zero-point Energies= -274.254233 Sum of electronic and thermal Energies= -274.246725 Sum of electronic and thermal Enthalpies= -274.245781 Sum of electronic and thermal Free Energies= -274.285159 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.100 29.364 82.879 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.418 Vibrational 117.323 23.402 15.831 Vibration 1 0.612 1.922 2.931 Vibration 2 0.635 1.850 2.202 Vibration 3 0.657 1.780 1.808 Vibration 4 0.664 1.757 1.708 Vibration 5 0.695 1.667 1.397 Vibration 6 0.730 1.568 1.150 Vibration 7 0.782 1.428 0.894 Vibration 8 0.811 1.355 0.788 Vibration 9 0.891 1.171 0.574 Q Log10(Q) Ln(Q) Total Bot 0.238546D-69 -69.622428 -160.311566 Total V=0 0.167931D+15 14.225130 32.754572 Vib (Bot) 0.289505D-82 -82.538344 -190.051560 Vib (Bot) 1 0.155583D+01 0.191963 0.442010 Vib (Bot) 2 0.103774D+01 0.016088 0.037043 Vib (Bot) 3 0.819858D+00 -0.086261 -0.198624 Vib (Bot) 4 0.769516D+00 -0.113783 -0.261994 Vib (Bot) 5 0.625222D+00 -0.203965 -0.469648 Vib (Bot) 6 0.520565D+00 -0.283525 -0.652841 Vib (Bot) 7 0.418908D+00 -0.377881 -0.870103 Vib (Bot) 8 0.378142D+00 -0.422345 -0.972486 Vib (Bot) 9 0.296860D+00 -0.527448 -1.214495 Vib (V=0) 0.203805D+02 1.309214 3.014577 Vib (V=0) 1 0.213420D+01 0.329235 0.758092 Vib (V=0) 2 0.165191D+01 0.217987 0.501933 Vib (V=0) 3 0.146030D+01 0.164441 0.378639 Vib (V=0) 4 0.141769D+01 0.151581 0.349029 Vib (V=0) 5 0.130056D+01 0.114132 0.262798 Vib (V=0) 6 0.122179D+01 0.086998 0.200321 Vib (V=0) 7 0.115229D+01 0.061562 0.141753 Vib (V=0) 8 0.112689D+01 0.051882 0.119462 Vib (V=0) 9 0.108149D+01 0.034021 0.078336 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.219089D+06 5.340621 12.297235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055445 -0.000003959 0.000005362 2 6 0.000012317 0.000005311 -0.000001744 3 6 -0.000009921 0.000089209 0.000001227 4 6 -0.000008238 -0.000028477 0.000002764 5 6 0.000012506 -0.000017821 -0.000002588 6 6 -0.000020539 -0.000010150 0.000006611 7 1 0.000003908 0.000003269 -0.000003886 8 1 -0.000000931 -0.000007757 -0.000001922 9 1 -0.000014642 -0.000014688 -0.000000750 10 1 0.000005777 -0.000014933 -0.000012084 11 1 0.000010692 -0.000002593 -0.000003268 12 6 0.000010454 -0.000009292 -0.000008680 13 1 0.000011056 -0.000014906 -0.000015380 14 1 0.000009720 -0.000005405 -0.000003241 15 1 -0.000004453 -0.000014924 -0.000005384 16 1 0.000014743 0.000000273 0.000008754 17 1 -0.000019482 -0.000014608 -0.000001586 18 1 -0.000008257 0.000021634 0.000010683 19 1 -0.000037236 0.000030375 0.000010769 20 1 -0.000022918 0.000009441 0.000014342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089209 RMS 0.000018443 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000028189 RMS 0.000006463 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 --- 0.00177 0.00187 0.00269 0.00479 0.00725 Eigenvalues --- 0.01427 0.02732 0.02840 0.02845 0.03226 Eigenvalues --- 0.03603 0.03778 0.03917 0.04255 0.04318 Eigenvalues --- 0.04519 0.04572 0.05421 0.05982 0.06596 Eigenvalues --- 0.07128 0.07475 0.07863 0.08532 0.08726 Eigenvalues --- 0.10569 0.11608 0.12183 0.12286 0.14675 Eigenvalues --- 0.15192 0.18159 0.19153 0.20873 0.24170 Eigenvalues --- 0.25076 0.25584 0.28079 0.28637 0.29183 Eigenvalues --- 0.29468 0.31536 0.32282 0.32406 0.32723 Eigenvalues --- 0.32960 0.33027 0.33286 0.33624 0.33804 Eigenvalues --- 0.34047 0.34213 0.35003 0.36266 Angle between quadratic step and forces= 67.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073100 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 -0.00001 0.00000 0.00010 0.00010 2.71346 R2 2.88833 -0.00002 0.00000 -0.00004 -0.00004 2.88830 R3 2.11159 -0.00002 0.00000 -0.00033 -0.00033 2.11125 R4 2.07592 0.00001 0.00000 0.00020 0.00020 2.07612 R5 2.71618 -0.00001 0.00000 -0.00019 -0.00019 2.71599 R6 2.05662 -0.00000 0.00000 -0.00000 -0.00000 2.05662 R7 2.90003 -0.00003 0.00000 -0.00020 -0.00020 2.89982 R8 2.07707 -0.00000 0.00000 -0.00011 -0.00011 2.07696 R9 2.11258 0.00001 0.00000 0.00032 0.00032 2.11290 R10 2.90084 0.00001 0.00000 0.00003 0.00003 2.90087 R11 2.06945 -0.00000 0.00000 0.00001 0.00001 2.06945 R12 2.88887 -0.00000 0.00000 0.00000 0.00000 2.88888 R13 2.89386 0.00000 0.00000 0.00004 0.00004 2.89390 R14 2.07146 -0.00000 0.00000 -0.00001 -0.00001 2.07145 R15 2.06292 0.00000 0.00000 0.00000 0.00000 2.06293 R16 2.06543 0.00000 0.00000 0.00000 0.00000 2.06543 R17 2.06021 0.00000 0.00000 0.00001 0.00001 2.06021 R18 2.06259 0.00000 0.00000 0.00000 0.00000 2.06260 R19 2.06446 0.00000 0.00000 0.00001 0.00001 2.06447 R20 2.06681 -0.00000 0.00000 -0.00000 -0.00000 2.06680 A1 2.04122 0.00000 0.00000 -0.00004 -0.00004 2.04118 A2 1.74288 0.00001 0.00000 0.00129 0.00129 1.74417 A3 1.91309 -0.00001 0.00000 -0.00092 -0.00092 1.91217 A4 1.95759 0.00000 0.00000 0.00048 0.00048 1.95807 A5 2.01875 0.00001 0.00000 -0.00023 -0.00023 2.01852 A6 1.74850 -0.00001 0.00000 -0.00037 -0.00037 1.74813 A7 2.17056 0.00001 0.00000 0.00003 0.00003 2.17059 A8 2.05470 -0.00000 0.00000 -0.00004 -0.00004 2.05466 A9 2.05458 -0.00000 0.00000 0.00002 0.00002 2.05460 A10 2.05205 0.00000 0.00000 0.00010 0.00010 2.05215 A11 1.90954 0.00001 0.00000 0.00082 0.00082 1.91036 A12 1.75180 -0.00002 0.00000 -0.00135 -0.00135 1.75045 A13 2.00921 0.00000 0.00000 0.00045 0.00045 2.00965 A14 1.95056 0.00001 0.00000 -0.00025 -0.00025 1.95032 A15 1.74974 -0.00000 0.00000 -0.00008 -0.00008 1.74966 A16 1.92586 0.00000 0.00000 -0.00009 -0.00009 1.92577 A17 1.86139 -0.00000 0.00000 -0.00006 -0.00006 1.86133 A18 1.93393 0.00001 0.00000 0.00008 0.00007 1.93401 A19 1.88374 0.00000 0.00000 0.00008 0.00008 1.88382 A20 1.96541 -0.00000 0.00000 -0.00000 -0.00000 1.96541 A21 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A22 1.95267 -0.00000 0.00000 -0.00001 -0.00001 1.95266 A23 1.91144 0.00000 0.00000 -0.00002 -0.00002 1.91142 A24 1.90732 0.00000 0.00000 0.00004 0.00004 1.90735 A25 1.91804 -0.00000 0.00000 -0.00005 -0.00005 1.91799 A26 1.91134 -0.00000 0.00000 0.00001 0.00001 1.91135 A27 1.86073 0.00000 0.00000 0.00003 0.00003 1.86076 A28 1.94905 -0.00001 0.00000 0.00001 0.00001 1.94907 A29 1.89172 0.00000 0.00000 0.00005 0.00005 1.89177 A30 1.90351 0.00000 0.00000 0.00005 0.00005 1.90355 A31 1.91811 0.00000 0.00000 -0.00003 -0.00003 1.91807 A32 1.93581 0.00000 0.00000 -0.00008 -0.00008 1.93572 A33 1.86312 -0.00000 0.00000 0.00000 0.00000 1.86313 A34 1.92729 -0.00000 0.00000 -0.00004 -0.00004 1.92725 A35 1.94337 0.00000 0.00000 0.00001 0.00001 1.94337 A36 1.93664 -0.00000 0.00000 -0.00002 -0.00002 1.93662 A37 1.88392 0.00000 0.00000 0.00003 0.00003 1.88395 A38 1.88506 0.00000 0.00000 0.00002 0.00002 1.88508 A39 1.88552 0.00000 0.00000 0.00001 0.00001 1.88553 D1 -0.20429 -0.00000 0.00000 0.00042 0.00042 -0.20386 D2 3.02733 -0.00000 0.00000 0.00037 0.00037 3.02771 D3 1.91092 0.00001 0.00000 0.00190 0.00190 1.91282 D4 -1.14065 0.00001 0.00000 0.00185 0.00185 -1.13880 D5 -2.54631 -0.00000 0.00000 0.00178 0.00177 -2.54453 D6 0.68531 -0.00000 0.00000 0.00172 0.00172 0.68704 D7 0.56539 0.00000 0.00000 -0.00032 -0.00032 0.56507 D8 -1.55000 0.00000 0.00000 -0.00032 -0.00032 -1.55032 D9 2.71105 0.00000 0.00000 -0.00038 -0.00038 2.71067 D10 -1.43285 -0.00001 0.00000 -0.00234 -0.00234 -1.43519 D11 2.73495 -0.00001 0.00000 -0.00234 -0.00234 2.73260 D12 0.71281 -0.00001 0.00000 -0.00240 -0.00240 0.71041 D13 2.85983 -0.00000 0.00000 -0.00205 -0.00205 2.85778 D14 0.74445 -0.00000 0.00000 -0.00206 -0.00206 0.74239 D15 -1.27769 -0.00000 0.00000 -0.00212 -0.00212 -1.27981 D16 0.22157 -0.00001 0.00000 -0.00021 -0.00021 0.22136 D17 2.55626 0.00001 0.00000 0.00143 0.00143 2.55769 D18 -1.89691 -0.00000 0.00000 0.00102 0.00102 -1.89590 D19 -3.01004 -0.00001 0.00000 -0.00016 -0.00016 -3.01021 D20 -0.67536 0.00001 0.00000 0.00148 0.00148 -0.67388 D21 1.15466 -0.00000 0.00000 0.00107 0.00107 1.15572 D22 -0.59063 0.00001 0.00000 -0.00006 -0.00006 -0.59069 D23 1.45096 0.00001 0.00000 -0.00005 -0.00005 1.45091 D24 -2.77957 0.00001 0.00000 -0.00004 -0.00004 -2.77961 D25 -2.88074 -0.00001 0.00000 -0.00195 -0.00195 -2.88269 D26 -0.83915 -0.00000 0.00000 -0.00194 -0.00194 -0.84109 D27 1.21351 -0.00001 0.00000 -0.00193 -0.00193 1.21157 D28 1.42144 -0.00001 0.00000 -0.00196 -0.00196 1.41948 D29 -2.82015 -0.00001 0.00000 -0.00195 -0.00195 -2.82210 D30 -0.76749 -0.00001 0.00000 -0.00195 -0.00195 -0.76944 D31 0.96933 -0.00000 0.00000 0.00012 0.00012 0.96945 D32 -1.16174 -0.00000 0.00000 0.00020 0.00020 -1.16154 D33 3.08909 -0.00000 0.00000 0.00015 0.00015 3.08924 D34 -1.05835 0.00000 0.00000 0.00020 0.00020 -1.05815 D35 3.09377 0.00000 0.00000 0.00027 0.00027 3.09404 D36 1.06141 -0.00000 0.00000 0.00022 0.00022 1.06164 D37 3.14031 0.00000 0.00000 0.00015 0.00015 3.14045 D38 1.00923 0.00000 0.00000 0.00023 0.00023 1.00946 D39 -1.02312 0.00000 0.00000 0.00018 0.00018 -1.02294 D40 -3.07634 0.00000 0.00000 0.00001 0.00001 -3.07632 D41 -0.98372 0.00000 0.00000 0.00002 0.00002 -0.98370 D42 1.11719 0.00000 0.00000 0.00003 0.00003 1.11722 D43 1.04033 0.00000 0.00000 0.00008 0.00008 1.04040 D44 3.13294 0.00000 0.00000 0.00008 0.00008 3.13302 D45 -1.04934 0.00000 0.00000 0.00009 0.00009 -1.04925 D46 -1.04090 -0.00000 0.00000 -0.00002 -0.00002 -1.04092 D47 1.05171 -0.00000 0.00000 -0.00001 -0.00001 1.05170 D48 -3.13056 -0.00000 0.00000 -0.00000 -0.00000 -3.13057 D49 -0.96507 -0.00000 0.00000 0.00004 0.00004 -0.96504 D50 1.13493 -0.00000 0.00000 0.00009 0.00009 1.13502 D51 -3.09222 -0.00000 0.00000 0.00002 0.00002 -3.09220 D52 1.16222 -0.00000 0.00000 -0.00002 -0.00002 1.16220 D53 -3.02097 -0.00000 0.00000 0.00003 0.00003 -3.02094 D54 -0.96493 -0.00000 0.00000 -0.00004 -0.00004 -0.96497 D55 -3.08251 -0.00000 0.00000 -0.00001 -0.00001 -3.08252 D56 -0.98251 -0.00000 0.00000 0.00004 0.00004 -0.98247 D57 1.07353 -0.00000 0.00000 -0.00003 -0.00003 1.07350 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003591 0.001800 NO RMS Displacement 0.000731 0.001200 YES Predicted change in Energy=-1.206774D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5284 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1172 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0986 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4372 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0883 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5345 -DE/DX = 0.0 ! ! R8 R(3,16) 1.0991 -DE/DX = 0.0 ! ! R9 R(3,17) 1.1181 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5351 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0951 -DE/DX = 0.0 ! ! R12 R(4,12) 1.5287 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5314 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0962 -DE/DX = 0.0 ! ! R15 R(5,10) 1.0917 -DE/DX = 0.0 ! ! R16 R(6,7) 1.093 -DE/DX = 0.0 ! ! R17 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R18 R(12,13) 1.0915 -DE/DX = 0.0 ! ! R19 R(12,14) 1.0925 -DE/DX = 0.0 ! ! R20 R(12,15) 1.0937 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.951 -DE/DX = 0.0 ! ! A2 A(2,1,19) 99.9337 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.5594 -DE/DX = 0.0 ! ! A4 A(6,1,19) 112.1891 -DE/DX = 0.0 ! ! A5 A(6,1,20) 115.6526 -DE/DX = 0.0 ! ! A6 A(19,1,20) 100.1606 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.3656 -DE/DX = 0.0 ! ! A8 A(1,2,18) 117.7231 -DE/DX = 0.0 ! ! A9 A(3,2,18) 117.7198 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.5793 -DE/DX = 0.0 ! ! A11 A(2,3,16) 109.4557 -DE/DX = 0.0 ! ! A12 A(2,3,17) 100.2936 -DE/DX = 0.0 ! ! A13 A(4,3,16) 115.1447 -DE/DX = 0.0 ! ! A14 A(4,3,17) 111.7449 -DE/DX = 0.0 ! ! A15 A(16,3,17) 100.2481 -DE/DX = 0.0 ! ! A16 A(3,4,5) 110.3385 -DE/DX = 0.0 ! ! A17 A(3,4,11) 106.6461 -DE/DX = 0.0 ! ! A18 A(3,4,12) 110.8103 -DE/DX = 0.0 ! ! A19 A(5,4,11) 107.935 -DE/DX = 0.0 ! ! A20 A(5,4,12) 112.6095 -DE/DX = 0.0 ! ! A21 A(11,4,12) 108.2565 -DE/DX = 0.0 ! ! A22 A(4,5,6) 111.8793 -DE/DX = 0.0 ! ! A23 A(4,5,9) 109.5166 -DE/DX = 0.0 ! ! A24 A(4,5,10) 109.2833 -DE/DX = 0.0 ! ! A25 A(6,5,9) 109.8926 -DE/DX = 0.0 ! ! A26 A(6,5,10) 109.5123 -DE/DX = 0.0 ! ! A27 A(9,5,10) 106.6137 -DE/DX = 0.0 ! ! A28 A(1,6,5) 111.6735 -DE/DX = 0.0 ! ! A29 A(1,6,7) 108.3907 -DE/DX = 0.0 ! ! A30 A(1,6,8) 109.0657 -DE/DX = 0.0 ! ! A31 A(5,6,7) 109.8973 -DE/DX = 0.0 ! ! A32 A(5,6,8) 110.9088 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.7493 -DE/DX = 0.0 ! ! A34 A(4,12,13) 110.4232 -DE/DX = 0.0 ! ! A35 A(4,12,14) 111.347 -DE/DX = 0.0 ! ! A36 A(4,12,15) 110.9604 -DE/DX = 0.0 ! ! A37 A(13,12,14) 107.9422 -DE/DX = 0.0 ! ! A38 A(13,12,15) 108.007 -DE/DX = 0.0 ! ! A39 A(14,12,15) 108.0332 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -11.6805 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 173.4748 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 109.5964 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) -65.2483 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -145.791 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 39.3643 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.3761 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) -88.8266 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) 155.3099 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -82.2306 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) 156.5667 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 40.7032 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 163.7386 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) 42.5359 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) -73.3276 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 12.6831 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) 146.5447 -DE/DX = 0.0 ! ! D18 D(1,2,3,17) -108.6268 -DE/DX = 0.0 ! ! D19 D(18,2,3,4) -172.472 -DE/DX = 0.0 ! ! D20 D(18,2,3,16) -38.6105 -DE/DX = 0.0 ! ! D21 D(18,2,3,17) 66.218 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -33.8442 -DE/DX = 0.0 ! ! D23 D(2,3,4,11) 83.1311 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) -159.2601 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) -165.166 -DE/DX = 0.0 ! ! D26 D(16,3,4,11) -48.1907 -DE/DX = 0.0 ! ! D27 D(16,3,4,12) 69.4181 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) 81.3304 -DE/DX = 0.0 ! ! D29 D(17,3,4,11) -161.6943 -DE/DX = 0.0 ! ! D30 D(17,3,4,12) -44.0856 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 55.5456 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -66.5515 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 177.0005 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) -60.6275 -DE/DX = 0.0 ! ! D35 D(11,4,5,9) 177.2753 -DE/DX = 0.0 ! ! D36 D(11,4,5,10) 60.8274 -DE/DX = 0.0 ! ! D37 D(12,4,5,6) 179.9348 -DE/DX = 0.0 ! ! D38 D(12,4,5,9) 57.8377 -DE/DX = 0.0 ! ! D39 D(12,4,5,10) -58.6103 -DE/DX = 0.0 ! ! D40 D(3,4,12,13) -176.2602 -DE/DX = 0.0 ! ! D41 D(3,4,12,14) -56.3619 -DE/DX = 0.0 ! ! D42 D(3,4,12,15) 64.0118 -DE/DX = 0.0 ! ! D43 D(5,4,12,13) 59.6106 -DE/DX = 0.0 ! ! D44 D(5,4,12,14) 179.5089 -DE/DX = 0.0 ! ! D45 D(5,4,12,15) -60.1174 -DE/DX = 0.0 ! ! D46 D(11,4,12,13) -59.6402 -DE/DX = 0.0 ! ! D47 D(11,4,12,14) 60.2581 -DE/DX = 0.0 ! ! D48 D(11,4,12,15) -179.3682 -DE/DX = 0.0 ! ! D49 D(4,5,6,1) -55.2925 -DE/DX = 0.0 ! ! D50 D(4,5,6,7) 65.0316 -DE/DX = 0.0 ! ! D51 D(4,5,6,8) -177.17 -DE/DX = 0.0 ! ! D52 D(9,5,6,1) 66.5891 -DE/DX = 0.0 ! ! D53 D(9,5,6,7) -173.0869 -DE/DX = 0.0 ! ! D54 D(9,5,6,8) -55.2885 -DE/DX = 0.0 ! ! D55 D(10,5,6,1) -176.6152 -DE/DX = 0.0 ! ! D56 D(10,5,6,7) -56.2911 -DE/DX = 0.0 ! ! D57 D(10,5,6,8) 61.5073 -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 0.231671D+01 0.588849D+01 0.196419D+02 x -0.198093D+01 -0.503502D+01 -0.167950D+02 y -0.115197D+01 -0.292801D+01 -0.976679D+01 z 0.340649D+00 0.865845D+00 0.288815D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.995015D+02 0.147446D+02 0.164056D+02 aniso 0.280265D+02 0.415309D+01 0.462094D+01 xx 0.103476D+03 0.153336D+02 0.170609D+02 yx 0.575869D+01 0.853350D+00 0.949480D+00 yy 0.873257D+02 0.129403D+02 0.143981D+02 zx 0.101211D+02 0.149979D+01 0.166874D+01 zy -0.325203D+01 -0.481902D+00 -0.536188D+00 zz 0.107703D+03 0.159599D+02 0.177577D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01976048 0.29644161 -0.08393394 6 2.59135550 1.04500335 0.35066435 6 4.42734324 1.43486089 -1.61270062 6 3.46233804 1.57848490 -4.34368880 6 1.18128666 -0.17766195 -4.70092184 6 -0.93115415 0.40001893 -2.80927948 1 -1.69401659 2.28673746 -3.16189189 1 -2.49530846 -0.92304894 -3.02691982 1 1.78712114 -2.14842393 -4.50092987 1 0.45968989 0.02537438 -6.62282805 1 2.82243313 3.52332175 -4.64492984 6 5.59273647 1.02657596 -6.21515821 1 4.92507838 1.25397128 -8.15340713 1 7.18757731 2.30773366 -5.93750247 1 6.28261822 -0.90978814 -6.00010799 1 5.72234768 2.95960538 -1.05381285 1 5.67144933 -0.24531579 -1.30905513 1 3.23261139 1.17843911 2.30019925 1 0.08694221 -1.67795283 0.66175594 1 -1.21260354 1.18197058 1.33260287 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.231671D+01 0.588849D+01 0.196419D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.231671D+01 0.588849D+01 0.196419D+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 0.995015D+02 0.147446D+02 0.164056D+02 aniso 0.280265D+02 0.415309D+01 0.462094D+01 xx 0.111137D+03 0.164687D+02 0.183239D+02 yx 0.595725D+01 0.882774D+00 0.982219D+00 yy 0.849661D+02 0.125907D+02 0.140090D+02 zx -0.695878D+01 -0.103118D+01 -0.114735D+01 zy -0.618425D+00 -0.916411D-01 -0.101965D+00 zz 0.102402D+03 0.151744D+02 0.168838D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13(+1) R 3-methylcyclohexylium\\1,1\C,-0.016377078 9,0.1412654597,0.0804128284\C,0.13357669,-0.1667725003,1.4747895452\C, 1.2977710484,0.1515520842,2.2553477438\C,2.3201504457,1.1190613356,1.6 439962203\C,2.3885769317,0.9314931499,0.1219786432\C,1.0140079612,1.08 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001077,0.00002292,-0.00000944,-0.00001434\\\@ The archive entry for this job was punched. A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 1 hours 27 minutes 20.2 seconds. Elapsed time: 0 days 0 hours 7 minutes 17.7 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 13:35:06 2021.