Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557322/Gau-4738.inp" -scrdir="/scratch/webmo-13362/557322/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4739. 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) 1-cyclopentylethylium ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 7 B8 6 A7 5 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 2 D10 0 H 4 B13 3 A12 2 D11 0 H 3 B14 2 A13 1 D12 0 H 3 B15 2 A14 1 D13 0 H 2 B16 1 A15 5 D14 0 H 2 B17 1 A16 5 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.53772 B2 1.53944 B3 1.53587 B4 1.53479 B5 1.54665 B6 1.54427 B7 1.11361 B8 1.11327 B9 1.11332 B10 1.09186 B11 1.1167 B12 1.11624 B13 1.11599 B14 1.11606 B15 1.11661 B16 1.11618 B17 1.11647 B18 1.116 B19 1.1164 A1 106.12118 A2 105.8106 A3 103.83558 A4 112.76498 A5 120.55758 A6 110.36663 A7 109.66699 A8 110.12584 A9 119.81725 A10 109.75128 A11 109.78651 A12 112.49095 A13 112.51956 A14 109.70731 A15 111.08488 A16 110.12639 A17 112.64077 A18 109.36502 D1 4.54085 D2 -28.3827 D3 162.99384 D4 54.03807 D5 156.41595 D6 -83.54227 D7 36.4762 D8 -128.27063 D9 -75.12055 D10 88.59867 D11 -150.64323 D12 126.84168 D13 -113.24635 D14 142.86847 D15 -98.00336 D16 143.57456 D17 -96.16208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 estimate D2E/DX2 ! ! R2 R(1,5) 1.5357 estimate D2E/DX2 ! ! R3 R(1,19) 1.116 estimate D2E/DX2 ! ! R4 R(1,20) 1.1164 estimate D2E/DX2 ! ! R5 R(2,3) 1.5394 estimate D2E/DX2 ! ! R6 R(2,17) 1.1162 estimate D2E/DX2 ! ! R7 R(2,18) 1.1165 estimate D2E/DX2 ! ! R8 R(3,4) 1.5359 estimate D2E/DX2 ! ! R9 R(3,15) 1.1161 estimate D2E/DX2 ! ! R10 R(3,16) 1.1166 estimate D2E/DX2 ! ! R11 R(4,5) 1.5348 estimate D2E/DX2 ! ! R12 R(4,13) 1.1162 estimate D2E/DX2 ! ! R13 R(4,14) 1.116 estimate D2E/DX2 ! ! R14 R(5,6) 1.5466 estimate D2E/DX2 ! ! R15 R(5,12) 1.1167 estimate D2E/DX2 ! ! R16 R(6,7) 1.5443 estimate D2E/DX2 ! ! R17 R(6,11) 1.0919 estimate D2E/DX2 ! ! R18 R(7,8) 1.1136 estimate D2E/DX2 ! ! R19 R(7,9) 1.1133 estimate D2E/DX2 ! ! R20 R(7,10) 1.1133 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.7315 estimate D2E/DX2 ! ! A2 A(2,1,19) 112.6408 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.365 estimate D2E/DX2 ! ! A4 A(5,1,19) 112.4765 estimate D2E/DX2 ! ! A5 A(5,1,20) 109.4275 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.1302 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.1212 estimate D2E/DX2 ! ! A8 A(1,2,17) 111.0849 estimate D2E/DX2 ! ! A9 A(1,2,18) 110.1264 estimate D2E/DX2 ! ! A10 A(3,2,17) 111.8993 estimate D2E/DX2 ! ! A11 A(3,2,18) 110.0112 estimate D2E/DX2 ! ! A12 A(17,2,18) 107.6171 estimate D2E/DX2 ! ! A13 A(2,3,4) 105.8106 estimate D2E/DX2 ! ! A14 A(2,3,15) 112.5196 estimate D2E/DX2 ! ! A15 A(2,3,16) 109.7073 estimate D2E/DX2 ! ! A16 A(4,3,15) 111.7522 estimate D2E/DX2 ! ! A17 A(4,3,16) 109.2932 estimate D2E/DX2 ! ! A18 A(15,3,16) 107.7287 estimate D2E/DX2 ! ! A19 A(3,4,5) 103.8356 estimate D2E/DX2 ! ! A20 A(3,4,13) 109.7865 estimate D2E/DX2 ! ! A21 A(3,4,14) 112.491 estimate D2E/DX2 ! ! A22 A(5,4,13) 109.486 estimate D2E/DX2 ! ! A23 A(5,4,14) 112.7918 estimate D2E/DX2 ! ! A24 A(13,4,14) 108.3683 estimate D2E/DX2 ! ! A25 A(1,5,4) 102.0906 estimate D2E/DX2 ! ! A26 A(1,5,6) 113.2832 estimate D2E/DX2 ! ! A27 A(1,5,12) 109.6264 estimate D2E/DX2 ! ! A28 A(4,5,6) 112.765 estimate D2E/DX2 ! ! A29 A(4,5,12) 109.7513 estimate D2E/DX2 ! ! A30 A(6,5,12) 109.1265 estimate D2E/DX2 ! ! A31 A(5,6,7) 120.5576 estimate D2E/DX2 ! ! A32 A(5,6,11) 119.8172 estimate D2E/DX2 ! ! A33 A(7,6,11) 119.5852 estimate D2E/DX2 ! ! A34 A(6,7,8) 110.3666 estimate D2E/DX2 ! ! A35 A(6,7,9) 109.667 estimate D2E/DX2 ! ! A36 A(6,7,10) 110.1258 estimate D2E/DX2 ! ! A37 A(8,7,9) 108.9551 estimate D2E/DX2 ! ! A38 A(8,7,10) 108.6369 estimate D2E/DX2 ! ! A39 A(9,7,10) 109.0581 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 21.0288 estimate D2E/DX2 ! ! D2 D(5,1,2,17) 142.8685 estimate D2E/DX2 ! ! D3 D(5,1,2,18) -98.0034 estimate D2E/DX2 ! ! D4 D(19,1,2,3) 143.5746 estimate D2E/DX2 ! ! D5 D(19,1,2,17) -94.5857 estimate D2E/DX2 ! ! D6 D(19,1,2,18) 24.5424 estimate D2E/DX2 ! ! D7 D(20,1,2,3) -96.1621 estimate D2E/DX2 ! ! D8 D(20,1,2,17) 25.6776 estimate D2E/DX2 ! ! D9 D(20,1,2,18) 144.8058 estimate D2E/DX2 ! ! D10 D(2,1,5,4) -38.3384 estimate D2E/DX2 ! ! D11 D(2,1,5,6) -159.8716 estimate D2E/DX2 ! ! D12 D(2,1,5,12) 77.9769 estimate D2E/DX2 ! ! D13 D(19,1,5,4) -160.9908 estimate D2E/DX2 ! ! D14 D(19,1,5,6) 77.4759 estimate D2E/DX2 ! ! D15 D(19,1,5,12) -44.6756 estimate D2E/DX2 ! ! D16 D(20,1,5,4) 78.8096 estimate D2E/DX2 ! ! D17 D(20,1,5,6) -42.7237 estimate D2E/DX2 ! ! D18 D(20,1,5,12) -164.8752 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 4.5408 estimate D2E/DX2 ! ! D20 D(1,2,3,15) 126.8417 estimate D2E/DX2 ! ! D21 D(1,2,3,16) -113.2464 estimate D2E/DX2 ! ! D22 D(17,2,3,4) -116.7772 estimate D2E/DX2 ! ! D23 D(17,2,3,15) 5.5237 estimate D2E/DX2 ! ! D24 D(17,2,3,16) 125.4356 estimate D2E/DX2 ! ! D25 D(18,2,3,4) 123.6487 estimate D2E/DX2 ! ! D26 D(18,2,3,15) -114.0505 estimate D2E/DX2 ! ! D27 D(18,2,3,16) 5.8615 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -28.3827 estimate D2E/DX2 ! ! D29 D(2,3,4,13) 88.5987 estimate D2E/DX2 ! ! D30 D(2,3,4,14) -150.6432 estimate D2E/DX2 ! ! D31 D(15,3,4,5) -151.1727 estimate D2E/DX2 ! ! D32 D(15,3,4,13) -34.1913 estimate D2E/DX2 ! ! D33 D(15,3,4,14) 86.5668 estimate D2E/DX2 ! ! D34 D(16,3,4,5) 89.6812 estimate D2E/DX2 ! ! D35 D(16,3,4,13) -153.3374 estimate D2E/DX2 ! ! D36 D(16,3,4,14) -32.5793 estimate D2E/DX2 ! ! D37 D(3,4,5,1) 41.1041 estimate D2E/DX2 ! ! D38 D(3,4,5,6) 162.9938 estimate D2E/DX2 ! ! D39 D(3,4,5,12) -75.1205 estimate D2E/DX2 ! ! D40 D(13,4,5,1) -76.0869 estimate D2E/DX2 ! ! D41 D(13,4,5,6) 45.8028 estimate D2E/DX2 ! ! D42 D(13,4,5,12) 167.6884 estimate D2E/DX2 ! ! D43 D(14,4,5,1) 163.1651 estimate D2E/DX2 ! ! D44 D(14,4,5,6) -74.9452 estimate D2E/DX2 ! ! D45 D(14,4,5,12) 46.9404 estimate D2E/DX2 ! ! D46 D(1,5,6,7) 169.3707 estimate D2E/DX2 ! ! D47 D(1,5,6,11) -12.938 estimate D2E/DX2 ! ! D48 D(4,5,6,7) 54.0381 estimate D2E/DX2 ! ! D49 D(4,5,6,11) -128.2706 estimate D2E/DX2 ! ! D50 D(12,5,6,7) -68.1996 estimate D2E/DX2 ! ! D51 D(12,5,6,11) 109.4917 estimate D2E/DX2 ! ! D52 D(5,6,7,8) 156.4159 estimate D2E/DX2 ! ! D53 D(5,6,7,9) -83.5423 estimate D2E/DX2 ! ! D54 D(5,6,7,10) 36.4762 estimate D2E/DX2 ! ! D55 D(11,6,7,8) -21.2807 estimate D2E/DX2 ! ! D56 D(11,6,7,9) 98.7611 estimate D2E/DX2 ! ! D57 D(11,6,7,10) -141.2204 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 1.537721 3 6 0 1.478902 0.000000 1.965177 4 6 0 2.289949 0.116994 0.666175 5 6 0 1.386306 -0.532951 -0.390512 6 6 0 1.797009 -0.167063 -1.836048 7 6 0 3.243255 -0.400904 -2.324361 8 1 0 3.267299 -0.495044 -3.433720 9 1 0 3.884670 0.456681 -2.020231 10 1 0 3.651458 -1.336061 -1.879011 11 1 0 1.050554 0.224955 -2.529788 12 1 0 1.407753 -1.643349 -0.273992 13 1 0 2.444600 1.193057 0.412882 14 1 0 3.289413 -0.373780 0.741249 15 1 0 1.717897 0.825074 2.677729 16 1 0 1.725429 -0.965863 2.468309 17 1 0 -0.549409 0.884736 1.939266 18 1 0 -0.508737 -0.916573 1.921890 19 1 0 -0.828769 -0.611590 -0.429608 20 1 0 -0.113056 1.047157 -0.370183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537721 0.000000 3 C 2.459486 1.539438 0.000000 4 C 2.387748 2.452987 1.535868 0.000000 5 C 1.535702 2.433920 2.416998 1.534792 0.000000 6 C 2.574534 3.826156 3.818168 2.566085 1.546650 7 C 4.010247 5.059160 4.655512 3.181244 2.684300 8 H 4.765579 5.969551 5.708898 4.258983 3.577804 9 H 4.402335 5.287555 4.677580 3.142499 3.142798 10 H 4.318435 5.176124 4.613332 3.231570 2.826929 11 H 2.748472 4.207006 4.520929 3.429567 2.294265 12 H 2.181155 2.822175 2.778405 2.181970 1.116701 13 H 2.751349 2.943589 2.183020 1.116237 2.178194 14 H 3.392551 3.405043 2.217128 1.115985 2.219918 15 H 3.286663 2.220706 1.116063 2.207934 3.371689 16 H 3.162680 2.185404 1.116606 2.176914 2.911233 17 H 2.201218 1.116175 2.213024 3.205018 3.344353 18 H 2.189196 1.116470 2.189221 3.236931 3.014225 19 H 1.116003 2.220650 3.381476 3.384963 2.216816 20 H 1.116403 2.179316 3.014096 2.777350 2.178358 6 7 8 9 10 6 C 0.000000 7 C 1.544266 0.000000 8 H 2.195878 1.113606 0.000000 9 H 2.186620 1.113266 1.812423 0.000000 10 H 2.192574 1.113322 1.808869 1.813355 0.000000 11 H 1.091855 2.289505 2.499889 2.888867 3.102415 12 H 2.184253 3.019396 3.841926 3.687085 2.775738 13 H 2.706840 3.266658 4.280521 2.921658 3.620182 14 H 2.985375 3.066078 4.176789 2.944448 2.814752 15 H 4.622205 5.371279 6.441519 5.186661 5.401208 16 H 4.378435 5.058919 6.118250 5.180053 4.769259 17 H 4.567817 5.849417 6.733500 5.960026 6.095774 18 H 4.472172 5.689815 6.566482 6.060377 5.650667 19 H 3.011709 4.496205 5.080949 5.088005 4.764248 20 H 2.696561 4.144939 4.815646 4.364990 4.704026 11 12 13 14 15 11 H 0.000000 12 H 2.950723 0.000000 13 H 3.397041 3.097103 0.000000 14 H 4.008822 2.486597 1.810113 0.000000 15 H 5.284291 3.860306 2.406874 2.767104 0.000000 16 H 5.182131 2.842555 3.066419 2.404027 1.803156 17 H 4.792457 3.888472 3.374759 4.213747 2.385281 18 H 4.853031 3.003836 3.930628 4.014284 2.926179 19 H 2.939800 2.467950 3.831642 4.287993 4.266738 20 H 2.587258 3.092077 2.678821 3.851122 3.562510 16 17 18 19 20 16 H 0.000000 17 H 2.979848 0.000000 18 H 2.300543 1.801852 0.000000 19 H 3.879093 2.815776 2.392692 0.000000 20 H 3.935647 2.355915 3.044075 1.807544 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826831 -1.237072 -0.100405 2 6 0 -2.136571 -0.441116 0.024588 3 6 0 -1.735085 1.045045 0.026434 4 6 0 -0.218307 1.069048 -0.213775 5 6 0 0.266607 -0.265831 0.368068 6 6 0 1.680782 -0.654333 -0.123156 7 6 0 2.864310 0.324468 0.037988 8 1 0 3.829271 -0.231371 0.041084 9 1 0 2.867807 1.050328 -0.806095 10 1 0 2.772080 0.882495 0.996938 11 1 0 1.853491 -1.642801 -0.553564 12 1 0 0.268448 -0.212858 1.483510 13 1 0 -0.009713 1.095100 -1.310039 14 1 0 0.274901 1.951396 0.259121 15 1 0 -2.285139 1.637372 -0.743102 16 1 0 -1.957735 1.493990 1.024275 17 1 0 -2.834686 -0.682713 -0.812139 18 1 0 -2.652858 -0.698585 0.980445 19 1 0 -0.840375 -2.182436 0.492525 20 1 0 -0.654915 -1.501162 -1.171412 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5624429 1.6507870 1.3648737 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 308.1969260811 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 -0.826831 -1.237072 -0.100405 2 C 2 1.9255 1.100 -2.136571 -0.441116 0.024588 3 C 3 1.9255 1.100 -1.735085 1.045045 0.026434 4 C 4 1.9255 1.100 -0.218307 1.069048 -0.213775 5 C 5 1.9255 1.100 0.266607 -0.265831 0.368068 6 C 6 1.9255 1.100 1.680782 -0.654333 -0.123156 7 C 7 1.9255 1.100 2.864310 0.324468 0.037988 8 H 8 1.4430 1.100 3.829271 -0.231371 0.041084 9 H 9 1.4430 1.100 2.867807 1.050328 -0.806095 10 H 10 1.4430 1.100 2.772080 0.882495 0.996938 11 H 11 1.4430 1.100 1.853491 -1.642801 -0.553564 12 H 12 1.4430 1.100 0.268448 -0.212858 1.483510 13 H 13 1.4430 1.100 -0.009713 1.095100 -1.310039 14 H 14 1.4430 1.100 0.274901 1.951396 0.259121 15 H 15 1.4430 1.100 -2.285139 1.637372 -0.743102 16 H 16 1.4430 1.100 -1.957735 1.493990 1.024275 17 H 17 1.4430 1.100 -2.834686 -0.682713 -0.812139 18 H 18 1.4430 1.100 -2.652858 -0.698585 0.980445 19 H 19 1.4430 1.100 -0.840375 -2.182436 0.492525 20 H 20 1.4430 1.100 -0.654915 -1.501162 -1.171412 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.49D-06 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= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1313 378. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 6.14D-15 for 1335 1313. Error on total polarization charges = 0.01015 SCF Done: E(RB3LYP) = -274.402121794 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0072 ********************************************************************** 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 -- -10.35300 -10.23924 -10.23520 -10.20362 -10.19057 Alpha occ. eigenvalues -- -10.18374 -10.17959 -0.88821 -0.82497 -0.74356 Alpha occ. eigenvalues -- -0.73155 -0.66284 -0.59972 -0.57907 -0.52244 Alpha occ. eigenvalues -- -0.50977 -0.47993 -0.47028 -0.44909 -0.43676 Alpha occ. eigenvalues -- -0.43200 -0.38539 -0.36854 -0.36271 -0.35555 Alpha occ. eigenvalues -- -0.35453 -0.32830 Alpha virt. eigenvalues -- -0.18909 -0.00285 0.01157 0.01315 0.01802 Alpha virt. eigenvalues -- 0.03415 0.03859 0.04704 0.05154 0.05741 Alpha virt. eigenvalues -- 0.06301 0.07210 0.08151 0.08331 0.08639 Alpha virt. eigenvalues -- 0.09949 0.10269 0.10941 0.11095 0.11891 Alpha virt. eigenvalues -- 0.12728 0.13176 0.13635 0.14219 0.14768 Alpha virt. eigenvalues -- 0.16089 0.16656 0.16940 0.17062 0.18224 Alpha virt. eigenvalues -- 0.19092 0.19992 0.20162 0.20695 0.21226 Alpha virt. eigenvalues -- 0.21485 0.22480 0.23312 0.23983 0.24860 Alpha virt. eigenvalues -- 0.25613 0.26792 0.27007 0.27782 0.28302 Alpha virt. eigenvalues -- 0.29082 0.30631 0.32165 0.33521 0.38167 Alpha virt. eigenvalues -- 0.39494 0.40181 0.41358 0.41916 0.44130 Alpha virt. eigenvalues -- 0.45005 0.46104 0.46761 0.47689 0.49001 Alpha virt. eigenvalues -- 0.49650 0.50808 0.51651 0.52593 0.54802 Alpha virt. eigenvalues -- 0.55574 0.56168 0.57181 0.58281 0.58754 Alpha virt. eigenvalues -- 0.59965 0.61494 0.61841 0.63399 0.63952 Alpha virt. eigenvalues -- 0.65269 0.66232 0.66583 0.68064 0.68692 Alpha virt. eigenvalues -- 0.69436 0.71390 0.72219 0.73895 0.74061 Alpha virt. eigenvalues -- 0.75692 0.82262 0.83922 0.85569 0.86698 Alpha virt. eigenvalues -- 0.87684 0.91366 0.92988 0.94651 0.97937 Alpha virt. eigenvalues -- 0.98463 1.00931 1.01419 1.04691 1.07080 Alpha virt. eigenvalues -- 1.07867 1.08255 1.10448 1.12322 1.16189 Alpha virt. eigenvalues -- 1.18821 1.19407 1.20489 1.22952 1.23318 Alpha virt. eigenvalues -- 1.24792 1.25476 1.26207 1.28601 1.31195 Alpha virt. eigenvalues -- 1.34362 1.37402 1.38736 1.39922 1.42680 Alpha virt. eigenvalues -- 1.43322 1.45227 1.46214 1.48649 1.54854 Alpha virt. eigenvalues -- 1.57765 1.67398 1.69712 1.71612 1.72683 Alpha virt. eigenvalues -- 1.74637 1.79823 1.82726 1.83717 1.84627 Alpha virt. eigenvalues -- 1.87736 1.88909 1.91976 1.94867 1.97159 Alpha virt. eigenvalues -- 1.99604 2.06251 2.09181 2.12628 2.14629 Alpha virt. eigenvalues -- 2.16331 2.18677 2.21448 2.23321 2.24403 Alpha virt. eigenvalues -- 2.26236 2.26816 2.27583 2.28576 2.30010 Alpha virt. eigenvalues -- 2.31824 2.32988 2.34814 2.36003 2.38638 Alpha virt. eigenvalues -- 2.42638 2.48573 2.54286 2.58530 2.60418 Alpha virt. eigenvalues -- 2.65095 2.68091 2.69345 2.71106 2.72797 Alpha virt. eigenvalues -- 2.74518 2.75742 2.79803 2.80992 2.81869 Alpha virt. eigenvalues -- 2.84564 2.86397 2.88704 2.90240 2.94516 Alpha virt. eigenvalues -- 3.00561 3.05264 3.13158 3.16317 3.16760 Alpha virt. eigenvalues -- 3.20745 3.22966 3.27007 3.28760 3.31956 Alpha virt. eigenvalues -- 3.32683 3.34996 3.37624 3.38441 3.40462 Alpha virt. eigenvalues -- 3.42964 3.44558 3.46330 3.46916 3.52291 Alpha virt. eigenvalues -- 3.53373 3.54023 3.55920 3.56989 3.60159 Alpha virt. eigenvalues -- 3.60908 3.63756 3.65014 3.66240 3.69451 Alpha virt. eigenvalues -- 3.71087 3.73704 3.77662 3.78009 3.79058 Alpha virt. eigenvalues -- 3.82563 3.85048 3.90819 3.91659 4.01518 Alpha virt. eigenvalues -- 4.07767 4.11212 4.15258 4.19195 4.21456 Alpha virt. eigenvalues -- 4.23590 4.32448 4.32914 4.35391 4.36398 Alpha virt. eigenvalues -- 4.52869 4.56578 4.57563 23.61595 23.80814 Alpha virt. eigenvalues -- 23.84803 23.88277 23.94629 24.02441 24.04097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.072821 -0.324647 0.423866 -0.370584 -0.333106 0.320399 2 C -0.324647 5.668827 -0.174971 0.213781 0.186992 -0.091329 3 C 0.423866 -0.174971 5.741262 -0.153572 -0.207463 0.061243 4 C -0.370584 0.213781 -0.153572 5.710573 0.031184 0.137306 5 C -0.333106 0.186992 -0.207463 0.031184 5.907876 -0.418217 6 C 0.320399 -0.091329 0.061243 0.137306 -0.418217 5.330569 7 C -0.097967 -0.017510 -0.009400 -0.049133 0.154766 -0.005705 8 H 0.002970 -0.000356 0.000864 0.004524 0.003051 -0.008607 9 H 0.003284 -0.000745 0.002882 -0.009133 -0.032999 0.024245 10 H -0.003598 0.003518 -0.006764 -0.004113 0.029190 -0.066998 11 H -0.009053 0.004202 -0.000716 -0.009511 0.007741 0.365103 12 H -0.075494 0.023058 -0.017130 -0.051683 0.513668 -0.048255 13 H -0.061830 0.048748 -0.099224 0.485162 0.005602 -0.017968 14 H 0.027251 -0.009728 0.003594 0.394265 -0.052819 -0.006698 15 H 0.033988 -0.077934 0.470557 -0.075253 0.002126 0.002153 16 H 0.000371 -0.044846 0.429983 -0.039883 -0.002764 0.000585 17 H -0.075872 0.464083 -0.072700 0.028036 0.009799 0.001103 18 H -0.040117 0.427117 -0.046782 0.010570 -0.005207 0.000312 19 H 0.416231 -0.023088 0.005750 0.021093 -0.057477 0.000408 20 H 0.497457 -0.091141 0.028477 -0.040527 -0.034466 -0.017163 7 8 9 10 11 12 1 C -0.097967 0.002970 0.003284 -0.003598 -0.009053 -0.075494 2 C -0.017510 -0.000356 -0.000745 0.003518 0.004202 0.023058 3 C -0.009400 0.000864 0.002882 -0.006764 -0.000716 -0.017130 4 C -0.049133 0.004524 -0.009133 -0.004113 -0.009511 -0.051683 5 C 0.154766 0.003051 -0.032999 0.029190 0.007741 0.513668 6 C -0.005705 -0.008607 0.024245 -0.066998 0.365103 -0.048255 7 C 5.561184 0.365160 0.363826 0.413370 -0.022136 -0.007763 8 H 0.365160 0.477126 -0.012877 -0.022048 -0.004235 -0.000407 9 H 0.363826 -0.012877 0.435233 -0.014897 0.001540 0.000771 10 H 0.413370 -0.022048 -0.014897 0.457674 0.002832 -0.001062 11 H -0.022136 -0.004235 0.001540 0.002832 0.435836 0.002565 12 H -0.007763 -0.000407 0.000771 -0.001062 0.002565 0.480142 13 H -0.006478 -0.000145 0.001304 -0.000048 0.000767 0.003993 14 H 0.007579 0.000122 -0.000654 -0.000338 -0.000236 -0.007561 15 H -0.000250 0.000000 -0.000014 0.000011 0.000015 0.000010 16 H -0.000801 -0.000001 0.000000 0.000023 0.000013 0.001000 17 H -0.000157 -0.000000 -0.000001 0.000001 -0.000017 -0.000397 18 H 0.000554 -0.000000 -0.000001 -0.000003 -0.000025 0.000568 19 H -0.002666 0.000008 -0.000004 0.000018 0.000925 -0.006938 20 H 0.000683 -0.000046 0.000057 -0.000007 0.001733 0.004933 13 14 15 16 17 18 1 C -0.061830 0.027251 0.033988 0.000371 -0.075872 -0.040117 2 C 0.048748 -0.009728 -0.077934 -0.044846 0.464083 0.427117 3 C -0.099224 0.003594 0.470557 0.429983 -0.072700 -0.046782 4 C 0.485162 0.394265 -0.075253 -0.039883 0.028036 0.010570 5 C 0.005602 -0.052819 0.002126 -0.002764 0.009799 -0.005207 6 C -0.017968 -0.006698 0.002153 0.000585 0.001103 0.000312 7 C -0.006478 0.007579 -0.000250 -0.000801 -0.000157 0.000554 8 H -0.000145 0.000122 0.000000 -0.000001 -0.000000 -0.000000 9 H 0.001304 -0.000654 -0.000014 0.000000 -0.000001 -0.000001 10 H -0.000048 -0.000338 0.000011 0.000023 0.000001 -0.000003 11 H 0.000767 -0.000236 0.000015 0.000013 -0.000017 -0.000025 12 H 0.003993 -0.007561 0.000010 0.001000 -0.000397 0.000568 13 H 0.527407 -0.035692 -0.009789 0.006828 0.000272 -0.000641 14 H -0.035692 0.545464 0.002552 -0.011281 -0.000222 0.000009 15 H -0.009789 0.002552 0.573262 -0.039663 -0.012490 0.005715 16 H 0.006828 -0.011281 -0.039663 0.585553 0.006559 -0.018496 17 H 0.000272 -0.000222 -0.012490 0.006559 0.588077 -0.040714 18 H -0.000641 0.000009 0.005715 -0.018496 -0.040714 0.594201 19 H 0.000020 -0.000271 -0.000234 0.000008 0.003864 -0.011897 20 H -0.000550 0.000002 0.000254 -0.000695 -0.013706 0.007154 19 20 1 C 0.416231 0.497457 2 C -0.023088 -0.091141 3 C 0.005750 0.028477 4 C 0.021093 -0.040527 5 C -0.057477 -0.034466 6 C 0.000408 -0.017163 7 C -0.002666 0.000683 8 H 0.000008 -0.000046 9 H -0.000004 0.000057 10 H 0.000018 -0.000007 11 H 0.000925 0.001733 12 H -0.006938 0.004933 13 H 0.000020 -0.000550 14 H -0.000271 0.000002 15 H -0.000234 0.000254 16 H 0.000008 -0.000695 17 H 0.003864 -0.013706 18 H -0.011897 0.007154 19 H 0.551487 -0.036525 20 H -0.036525 0.549525 Mulliken charges: 1 1 C -0.406369 2 C -0.184031 3 C -0.379757 4 C -0.233103 5 C 0.292524 6 C 0.437512 7 C -0.647155 8 H 0.194897 9 H 0.238183 10 H 0.213239 11 H 0.222658 12 H 0.185981 13 H 0.152260 14 H 0.144661 15 H 0.124983 16 H 0.127507 17 H 0.114485 18 H 0.117683 19 H 0.139289 20 H 0.144552 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.122528 2 C 0.048137 3 C -0.127266 4 C 0.063818 5 C 0.478505 6 C 0.660171 7 C -0.000837 Electronic spatial extent (au): = 924.6041 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6952 Y= -1.1031 Z= -0.0507 Tot= 6.7856 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.0034 YY= -38.5777 ZZ= -39.6329 XY= -1.7220 XZ= -0.6458 YZ= 0.3136 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.7346 YY= -4.8397 ZZ= -5.8949 XY= -1.7220 XZ= -0.6458 YZ= 0.3136 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 58.1337 YYY= -4.0212 ZZZ= 1.4328 XYY= 9.8958 XXY= -0.9455 XXZ= -2.3517 XZZ= 3.7206 YZZ= 0.4141 YYZ= -0.9209 XYZ= 1.3977 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -709.5811 YYYY= -270.7254 ZZZZ= -88.4043 XXXY= -3.0148 XXXZ= 1.2409 YYYX= -6.1207 YYYZ= 0.9521 ZZZX= -0.1517 ZZZY= 0.6707 XXYY= -173.7444 XXZZ= -149.1600 YYZZ= -57.8077 XXYZ= -0.1163 YYXZ= -3.1189 ZZXY= 2.2821 N-N= 3.081969260811D+02 E-N=-1.240449493996D+03 KE= 2.724451013980D+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 -0.019949809 0.003067223 -0.011226010 2 6 -0.019570568 -0.001428180 0.011160483 3 6 0.007986892 -0.004594102 0.015819003 4 6 0.033712565 0.009199237 0.007523364 5 6 -0.008548656 0.015018809 -0.043578344 6 6 0.040863162 -0.032518788 0.032599124 7 6 -0.037327006 -0.007918160 -0.003940217 8 1 -0.001072814 0.006483680 0.014244520 9 1 -0.006892674 -0.005150662 -0.000516269 10 1 -0.004252027 0.014198568 0.000854668 11 1 0.002713696 0.002993190 0.002576231 12 1 0.006004825 0.008833265 -0.007009459 13 1 -0.000949060 -0.014340748 0.002233236 14 1 -0.013492288 0.008596504 -0.001878744 15 1 -0.001571661 -0.011816349 -0.010850094 16 1 -0.001996850 0.013625247 -0.005622192 17 1 0.006437375 -0.013454892 -0.005768292 18 1 0.005564732 0.013650486 -0.004261368 19 1 0.011276302 0.009715322 0.004862921 20 1 0.001063865 -0.014159650 0.002777439 ------------------------------------------------------------------- Cartesian Forces: Max 0.043578344 RMS 0.014571637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050903893 RMS 0.008432285 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 --- 0.00230 0.00230 0.00232 0.00292 0.00491 Eigenvalues --- 0.02009 0.02112 0.04113 0.04244 0.04309 Eigenvalues --- 0.04389 0.04951 0.05120 0.05528 0.05649 Eigenvalues --- 0.05696 0.06216 0.06867 0.07001 0.07093 Eigenvalues --- 0.07149 0.07173 0.07213 0.08828 0.09424 Eigenvalues --- 0.11281 0.13198 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.19551 0.20420 0.22002 0.26731 Eigenvalues --- 0.26854 0.27861 0.27938 0.28144 0.28718 Eigenvalues --- 0.28832 0.31901 0.31910 0.31925 0.31931 Eigenvalues --- 0.31949 0.31955 0.31966 0.31973 0.31974 Eigenvalues --- 0.32221 0.32251 0.32257 0.34599 RFO step: Lambda=-2.86359645D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.05190397 RMS(Int)= 0.00079521 Iteration 2 RMS(Cart)= 0.00133452 RMS(Int)= 0.00024022 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00024022 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90587 0.00255 0.00000 0.00856 0.00849 2.91436 R2 2.90206 0.00447 0.00000 0.01068 0.01070 2.91276 R3 2.10894 -0.01557 0.00000 -0.04439 -0.04439 2.06455 R4 2.10970 -0.01430 0.00000 -0.04082 -0.04082 2.06887 R5 2.90912 0.00913 0.00000 0.03198 0.03188 2.94100 R6 2.10927 -0.01590 0.00000 -0.04535 -0.04535 2.06391 R7 2.10982 -0.01521 0.00000 -0.04343 -0.04343 2.06639 R8 2.90237 0.00095 0.00000 0.00399 0.00400 2.90637 R9 2.10905 -0.01600 0.00000 -0.04561 -0.04561 2.06345 R10 2.11008 -0.01476 0.00000 -0.04216 -0.04216 2.06792 R11 2.90034 0.01271 0.00000 0.03826 0.03840 2.93873 R12 2.10938 -0.01446 0.00000 -0.04126 -0.04126 2.06812 R13 2.10891 -0.01599 0.00000 -0.04558 -0.04558 2.06333 R14 2.92274 -0.04961 0.00000 -0.15994 -0.15994 2.76281 R15 2.11026 -0.00940 0.00000 -0.02685 -0.02685 2.08341 R16 2.91824 -0.05090 0.00000 -0.16301 -0.16301 2.75523 R17 2.06331 -0.00242 0.00000 -0.00642 -0.00642 2.05689 R18 2.10441 -0.01476 0.00000 -0.04179 -0.04179 2.06262 R19 2.10377 -0.00808 0.00000 -0.02286 -0.02286 2.08091 R20 2.10387 -0.01313 0.00000 -0.03714 -0.03714 2.06674 A1 1.82791 -0.00216 0.00000 -0.01455 -0.01443 1.81348 A2 1.96595 0.00088 0.00000 0.00924 0.00921 1.97516 A3 1.90878 0.00189 0.00000 0.01345 0.01335 1.92213 A4 1.96309 0.00094 0.00000 0.00734 0.00735 1.97043 A5 1.90987 -0.00025 0.00000 -0.00593 -0.00588 1.90399 A6 1.88723 -0.00124 0.00000 -0.00931 -0.00936 1.87787 A7 1.85216 0.00019 0.00000 0.00376 0.00367 1.85583 A8 1.93880 -0.00028 0.00000 -0.00408 -0.00412 1.93468 A9 1.92207 0.00015 0.00000 0.00325 0.00330 1.92537 A10 1.95301 0.00073 0.00000 0.00779 0.00781 1.96083 A11 1.92006 0.00016 0.00000 0.00120 0.00122 1.92127 A12 1.87827 -0.00092 0.00000 -0.01154 -0.01155 1.86672 A13 1.84674 0.00359 0.00000 0.01792 0.01790 1.86464 A14 1.96384 0.00048 0.00000 0.00603 0.00608 1.96991 A15 1.91475 -0.00077 0.00000 0.00358 0.00362 1.91838 A16 1.95044 -0.00300 0.00000 -0.01838 -0.01842 1.93202 A17 1.90753 -0.00041 0.00000 -0.00188 -0.00207 1.90545 A18 1.88022 0.00009 0.00000 -0.00695 -0.00706 1.87316 A19 1.81227 -0.00546 0.00000 -0.02742 -0.02714 1.78513 A20 1.91614 0.00245 0.00000 0.01100 0.01075 1.92688 A21 1.96334 0.00193 0.00000 0.01454 0.01453 1.97787 A22 1.91089 0.00027 0.00000 -0.00387 -0.00381 1.90708 A23 1.96859 0.00260 0.00000 0.01360 0.01358 1.98216 A24 1.89138 -0.00177 0.00000 -0.00809 -0.00814 1.88324 A25 1.78182 0.00406 0.00000 0.03204 0.03177 1.81358 A26 1.97717 0.00207 0.00000 0.02936 0.02904 2.00620 A27 1.91334 0.00092 0.00000 0.01738 0.01782 1.93116 A28 1.96812 -0.00171 0.00000 -0.00000 -0.00148 1.96664 A29 1.91552 -0.00080 0.00000 -0.01435 -0.01532 1.90020 A30 1.90462 -0.00405 0.00000 -0.05857 -0.05877 1.84585 A31 2.10413 0.00812 0.00000 0.03281 0.03245 2.13657 A32 2.09121 -0.00384 0.00000 -0.01451 -0.01487 2.07634 A33 2.08716 -0.00423 0.00000 -0.01656 -0.01692 2.07024 A34 1.92626 0.00039 0.00000 0.00874 0.00841 1.93467 A35 1.91405 -0.00586 0.00000 -0.04166 -0.04207 1.87198 A36 1.92206 -0.00111 0.00000 -0.00168 -0.00219 1.91987 A37 1.90162 0.00066 0.00000 -0.00453 -0.00476 1.89687 A38 1.89607 0.00601 0.00000 0.05258 0.05217 1.94824 A39 1.90342 0.00003 0.00000 -0.01289 -0.01352 1.88991 D1 0.36702 -0.00049 0.00000 -0.01275 -0.01273 0.35429 D2 2.49353 0.00036 0.00000 -0.00324 -0.00327 2.49025 D3 -1.71048 -0.00088 0.00000 -0.01810 -0.01811 -1.72859 D4 2.50585 -0.00026 0.00000 -0.00804 -0.00803 2.49782 D5 -1.65083 0.00059 0.00000 0.00147 0.00143 -1.64940 D6 0.42835 -0.00064 0.00000 -0.01338 -0.01340 0.41494 D7 -1.67834 0.00004 0.00000 -0.00455 -0.00448 -1.68282 D8 0.44816 0.00089 0.00000 0.00496 0.00498 0.45314 D9 2.52734 -0.00034 0.00000 -0.00989 -0.00986 2.51748 D10 -0.66913 -0.00031 0.00000 0.00907 0.00924 -0.65989 D11 -2.79029 -0.00191 0.00000 -0.02645 -0.02675 -2.81704 D12 1.36095 0.00121 0.00000 0.01607 0.01611 1.37706 D13 -2.80982 -0.00050 0.00000 0.00309 0.00329 -2.80653 D14 1.35221 -0.00210 0.00000 -0.03242 -0.03270 1.31951 D15 -0.77974 0.00101 0.00000 0.01010 0.01016 -0.76958 D16 1.37549 0.00062 0.00000 0.01414 0.01438 1.38986 D17 -0.74567 -0.00097 0.00000 -0.02137 -0.02161 -0.76728 D18 -2.87761 0.00214 0.00000 0.02114 0.02124 -2.85637 D19 0.07925 0.00090 0.00000 0.00481 0.00474 0.08399 D20 2.21380 -0.00012 0.00000 -0.00231 -0.00234 2.21147 D21 -1.97652 -0.00021 0.00000 -0.00472 -0.00480 -1.98132 D22 -2.03815 0.00070 0.00000 0.00283 0.00281 -2.03534 D23 0.09641 -0.00032 0.00000 -0.00429 -0.00427 0.09213 D24 2.18927 -0.00042 0.00000 -0.00670 -0.00674 2.18253 D25 2.15808 0.00128 0.00000 0.01149 0.01147 2.16954 D26 -1.99056 0.00026 0.00000 0.00437 0.00439 -1.98617 D27 0.10230 0.00016 0.00000 0.00196 0.00192 0.10423 D28 -0.49537 0.00126 0.00000 0.01359 0.01341 -0.48196 D29 1.54634 -0.00019 0.00000 -0.00034 -0.00049 1.54585 D30 -2.62922 0.00055 0.00000 0.00671 0.00662 -2.62260 D31 -2.63846 0.00009 0.00000 0.00532 0.00532 -2.63314 D32 -0.59675 -0.00136 0.00000 -0.00861 -0.00857 -0.60532 D33 1.51088 -0.00062 0.00000 -0.00156 -0.00146 1.50941 D34 1.56523 0.00211 0.00000 0.02665 0.02654 1.59177 D35 -2.67624 0.00066 0.00000 0.01272 0.01265 -2.66359 D36 -0.56862 0.00140 0.00000 0.01977 0.01976 -0.54886 D37 0.71740 -0.00032 0.00000 -0.01132 -0.01130 0.70611 D38 2.84478 0.00384 0.00000 0.04400 0.04405 2.88883 D39 -1.31110 -0.00309 0.00000 -0.04139 -0.04127 -1.35237 D40 -1.32797 -0.00041 0.00000 -0.00789 -0.00801 -1.33598 D41 0.79941 0.00375 0.00000 0.04744 0.04733 0.84674 D42 2.92672 -0.00319 0.00000 -0.03796 -0.03799 2.88873 D43 2.84777 -0.00007 0.00000 -0.00390 -0.00394 2.84382 D44 -1.30804 0.00409 0.00000 0.05143 0.05140 -1.25664 D45 0.81926 -0.00284 0.00000 -0.03397 -0.03392 0.78534 D46 2.95608 0.00175 0.00000 0.01483 0.01506 2.97113 D47 -0.22581 0.00332 0.00000 0.06478 0.06503 -0.16078 D48 0.94314 -0.00367 0.00000 -0.04570 -0.04548 0.89767 D49 -2.23874 -0.00211 0.00000 0.00424 0.00450 -2.23425 D50 -1.19031 0.00140 0.00000 0.01449 0.01400 -1.17631 D51 1.91099 0.00296 0.00000 0.06444 0.06397 1.97496 D52 2.72997 0.00366 0.00000 0.04617 0.04623 2.77620 D53 -1.45809 0.00101 0.00000 0.01957 0.01939 -1.43870 D54 0.63663 -0.00334 0.00000 -0.02363 -0.02354 0.61309 D55 -0.37142 0.00210 0.00000 -0.00370 -0.00362 -0.37504 D56 1.72371 -0.00056 0.00000 -0.03030 -0.03046 1.69325 D57 -2.46476 -0.00491 0.00000 -0.07350 -0.07339 -2.53815 Item Value Threshold Converged? Maximum Force 0.050904 0.000450 NO RMS Force 0.008432 0.000300 NO Maximum Displacement 0.213236 0.001800 NO RMS Displacement 0.052860 0.001200 NO Predicted change in Energy=-1.614088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005288 0.007131 -0.032348 2 6 0 0.005684 -0.006394 1.509769 3 6 0 1.502270 -0.007748 1.936761 4 6 0 2.332879 0.128389 0.649535 5 6 0 1.396145 -0.506338 -0.417244 6 6 0 1.810818 -0.200101 -1.785363 7 6 0 3.172626 -0.420613 -2.257197 8 1 0 3.200106 -0.489212 -3.346186 9 1 0 3.771830 0.448281 -1.943267 10 1 0 3.591519 -1.314441 -1.786332 11 1 0 1.080510 0.216126 -2.476845 12 1 0 1.446082 -1.604065 -0.327836 13 1 0 2.492163 1.183880 0.408106 14 1 0 3.311002 -0.352633 0.713310 15 1 0 1.744029 0.793099 2.638548 16 1 0 1.749564 -0.955053 2.425579 17 1 0 -0.539536 0.851204 1.909905 18 1 0 -0.492646 -0.904450 1.885108 19 1 0 -0.810724 -0.593270 -0.461742 20 1 0 -0.124514 1.031684 -0.399316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542215 0.000000 3 C 2.479988 1.556308 0.000000 4 C 2.438584 2.484755 1.537984 0.000000 5 C 1.541366 2.428313 2.408567 1.555111 0.000000 6 C 2.532636 3.762170 3.739840 2.511808 1.462014 7 C 3.902827 4.938738 4.533192 3.075008 2.559035 8 H 4.637071 5.832473 5.569917 4.135130 3.439952 9 H 4.255919 5.129721 4.518128 2.982538 2.980591 10 H 4.214265 5.043162 4.464731 3.098287 2.710553 11 H 2.682946 4.134955 4.439360 3.369032 2.205342 12 H 2.188548 2.829150 2.771242 2.177857 1.102494 13 H 2.795711 2.968668 2.176385 1.094404 2.176993 14 H 3.418072 3.417507 2.210721 1.091867 2.229003 15 H 3.288090 2.221525 1.091929 2.178246 3.338776 16 H 3.169655 2.186271 1.094296 2.160656 2.899637 17 H 2.184085 1.092176 2.215287 3.218969 3.317440 18 H 2.178333 1.093488 2.187791 3.252228 3.004471 19 H 1.092515 2.213098 3.383134 3.411447 2.209029 20 H 1.094800 2.176961 3.030528 2.820427 2.162923 6 7 8 9 10 6 C 0.000000 7 C 1.458004 0.000000 8 H 2.109472 1.091493 0.000000 9 H 2.071449 1.101170 1.781557 0.000000 10 H 2.100631 1.093669 1.807582 1.778856 0.000000 11 H 1.088459 2.197870 2.397070 2.753508 3.020697 12 H 2.056340 2.846743 3.664688 3.497263 2.610363 13 H 2.681593 3.184536 4.170747 2.776258 3.502250 14 H 2.918421 2.974505 4.063306 2.812690 2.692949 15 H 4.534522 5.242357 6.291384 5.022340 5.237796 16 H 4.278520 4.923324 5.969451 5.014551 4.611090 17 H 4.503822 5.723846 6.588485 5.796306 5.951286 18 H 4.390263 5.552207 6.416796 5.888301 5.507083 19 H 2.962944 4.372705 4.941417 4.927428 4.653426 20 H 2.680285 4.053643 4.695770 4.231505 4.608364 11 12 13 14 15 11 H 0.000000 12 H 2.839891 0.000000 13 H 3.354438 3.067334 0.000000 14 H 3.933913 2.475479 1.767631 0.000000 15 H 5.190414 3.825520 2.384803 2.733980 0.000000 16 H 5.084590 2.845103 3.032604 2.394340 1.761086 17 H 4.719263 3.870208 3.399599 4.208053 2.397700 18 H 4.770444 3.024111 3.930870 4.018127 2.907242 19 H 2.879675 2.476451 3.850190 4.292701 4.249774 20 H 2.536403 3.069048 2.742643 3.867433 3.574491 16 17 18 19 20 16 H 0.000000 17 H 2.961160 0.000000 18 H 2.306984 1.756455 0.000000 19 H 3.875898 2.790119 2.388663 0.000000 20 H 3.929290 2.353151 3.017072 1.765009 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805880 -1.258323 -0.111473 2 6 0 -2.111538 -0.450853 0.035754 3 6 0 -1.699717 1.049972 0.040747 4 6 0 -0.185653 1.097322 -0.225265 5 6 0 0.291641 -0.272531 0.335148 6 6 0 1.644522 -0.618325 -0.098008 7 6 0 2.770354 0.296180 0.050169 8 1 0 3.717321 -0.245933 0.023248 9 1 0 2.738886 0.993690 -0.801339 10 1 0 2.663318 0.874964 0.971941 11 1 0 1.819054 -1.590043 -0.556315 12 1 0 0.335685 -0.212051 1.435100 13 1 0 0.011677 1.135947 -1.301039 14 1 0 0.307973 1.954273 0.237490 15 1 0 -2.240577 1.640865 -0.701293 16 1 0 -1.906316 1.489922 1.021178 17 1 0 -2.808131 -0.687639 -0.771425 18 1 0 -2.611960 -0.705986 0.973944 19 1 0 -0.806012 -2.184997 0.467202 20 1 0 -0.643293 -1.523663 -1.161115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5539810 1.7338824 1.4154602 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 312.4465942805 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 -0.805880 -1.258323 -0.111473 2 C 2 1.9255 1.100 -2.111538 -0.450853 0.035754 3 C 3 1.9255 1.100 -1.699717 1.049972 0.040747 4 C 4 1.9255 1.100 -0.185653 1.097322 -0.225265 5 C 5 1.9255 1.100 0.291641 -0.272531 0.335148 6 C 6 1.9255 1.100 1.644522 -0.618325 -0.098008 7 C 7 1.9255 1.100 2.770354 0.296180 0.050169 8 H 8 1.4430 1.100 3.717321 -0.245933 0.023248 9 H 9 1.4430 1.100 2.738886 0.993690 -0.801339 10 H 10 1.4430 1.100 2.663318 0.874964 0.971941 11 H 11 1.4430 1.100 1.819054 -1.590043 -0.556315 12 H 12 1.4430 1.100 0.335685 -0.212051 1.435100 13 H 13 1.4430 1.100 0.011677 1.135947 -1.301039 14 H 14 1.4430 1.100 0.307973 1.954273 0.237490 15 H 15 1.4430 1.100 -2.240577 1.640865 -0.701293 16 H 16 1.4430 1.100 -1.906316 1.489922 1.021178 17 H 17 1.4430 1.100 -2.808131 -0.687639 -0.771425 18 H 18 1.4430 1.100 -2.611960 -0.705986 0.973944 19 H 19 1.4430 1.100 -0.806012 -2.184997 0.467202 20 H 20 1.4430 1.100 -0.643293 -1.523663 -1.161115 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.67D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001585 -0.000764 0.000330 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= 6108987. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1416. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1395 1364. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1416. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1410 262. Error on total polarization charges = 0.00965 SCF Done: E(RB3LYP) = -274.419672250 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 -0.000813217 -0.001172927 0.002103409 2 6 -0.002652446 -0.000307251 0.001935682 3 6 0.000038844 -0.002265636 0.002134797 4 6 0.007805781 0.001854639 0.008580012 5 6 -0.011437874 0.012260077 -0.021396149 6 6 0.010092527 -0.008757992 0.012829938 7 6 -0.015275419 -0.009597914 -0.006528127 8 1 0.002814451 0.002589303 0.001541450 9 1 0.000909400 0.001641793 0.000421409 10 1 0.004001922 0.003810251 0.001549113 11 1 0.000310817 0.002593280 0.000085289 12 1 0.003742678 -0.000963813 0.000432715 13 1 -0.000870715 -0.001977746 -0.000993328 14 1 -0.002545248 -0.000075052 -0.000808659 15 1 -0.000620670 -0.000389303 -0.001241887 16 1 -0.000389272 0.001684395 -0.000602535 17 1 0.001286724 -0.001053663 -0.000236107 18 1 0.000977350 0.001527419 -0.000181682 19 1 0.002101314 0.000300349 0.000398902 20 1 0.000523053 -0.001700207 -0.000024242 ------------------------------------------------------------------- Cartesian Forces: Max 0.021396149 RMS 0.005358755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010068123 RMS 0.002011043 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= -1.76D-02 DEPred=-1.61D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.57D-01 DXNew= 5.0454D-01 1.0704D+00 Trust test= 1.09D+00 RLast= 3.57D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00234 0.00291 0.00486 Eigenvalues --- 0.02014 0.02040 0.03969 0.04073 0.04288 Eigenvalues --- 0.04503 0.04942 0.05120 0.05451 0.05652 Eigenvalues --- 0.05803 0.06250 0.06598 0.06754 0.06902 Eigenvalues --- 0.07275 0.07364 0.07523 0.08666 0.09533 Eigenvalues --- 0.11321 0.13696 0.15856 0.15999 0.16000 Eigenvalues --- 0.16107 0.19563 0.20534 0.21062 0.26054 Eigenvalues --- 0.26832 0.27201 0.27970 0.28616 0.28754 Eigenvalues --- 0.29222 0.31758 0.31914 0.31928 0.31938 Eigenvalues --- 0.31950 0.31960 0.31964 0.31973 0.32081 Eigenvalues --- 0.32202 0.32245 0.33721 0.34717 RFO step: Lambda=-3.27171899D-03 EMin= 2.29293651D-03 Quartic linear search produced a step of 0.18871. Iteration 1 RMS(Cart)= 0.04645262 RMS(Int)= 0.00221834 Iteration 2 RMS(Cart)= 0.00301295 RMS(Int)= 0.00041367 Iteration 3 RMS(Cart)= 0.00001654 RMS(Int)= 0.00041345 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91436 0.00146 0.00160 0.00435 0.00594 2.92030 R2 2.91276 -0.00065 0.00202 -0.00515 -0.00301 2.90975 R3 2.06455 -0.00187 -0.00838 -0.00115 -0.00953 2.05503 R4 2.06887 -0.00164 -0.00770 -0.00078 -0.00848 2.06039 R5 2.94100 -0.00047 0.00602 -0.00571 0.00010 2.94110 R6 2.06391 -0.00156 -0.00856 0.00010 -0.00845 2.05546 R7 2.06639 -0.00176 -0.00820 -0.00087 -0.00907 2.05733 R8 2.90637 0.00064 0.00075 0.00269 0.00332 2.90969 R9 2.06345 -0.00123 -0.00861 0.00136 -0.00724 2.05620 R10 2.06792 -0.00181 -0.00796 -0.00124 -0.00919 2.05873 R11 2.93873 0.00671 0.00725 0.02250 0.02996 2.96870 R12 2.06812 -0.00182 -0.00779 -0.00137 -0.00915 2.05897 R13 2.06333 -0.00230 -0.00860 -0.00256 -0.01116 2.05217 R14 2.76281 -0.01007 -0.03018 -0.02075 -0.05094 2.71187 R15 2.08341 0.00116 -0.00507 0.00772 0.00266 2.08607 R16 2.75523 -0.00583 -0.03076 -0.00246 -0.03322 2.72201 R17 2.05689 0.00073 -0.00121 0.00327 0.00206 2.05895 R18 2.06262 -0.00163 -0.00789 -0.00059 -0.00847 2.05415 R19 2.08091 0.00192 -0.00431 0.00990 0.00559 2.08650 R20 2.06674 -0.00092 -0.00701 0.00143 -0.00558 2.06115 A1 1.81348 0.00201 -0.00272 0.01381 0.01131 1.82478 A2 1.97516 -0.00038 0.00174 -0.00226 -0.00062 1.97454 A3 1.92213 -0.00009 0.00252 0.00365 0.00621 1.92834 A4 1.97043 -0.00121 0.00139 -0.01278 -0.01144 1.95899 A5 1.90399 -0.00087 -0.00111 -0.00606 -0.00731 1.89668 A6 1.87787 0.00050 -0.00177 0.00361 0.00180 1.87967 A7 1.85583 0.00007 0.00069 0.00188 0.00247 1.85830 A8 1.93468 0.00034 -0.00078 0.00382 0.00302 1.93770 A9 1.92537 0.00014 0.00062 0.00287 0.00358 1.92894 A10 1.96083 -0.00033 0.00147 -0.00610 -0.00457 1.95625 A11 1.92127 -0.00026 0.00023 -0.00644 -0.00621 1.91506 A12 1.86672 0.00005 -0.00218 0.00391 0.00168 1.86840 A13 1.86464 0.00029 0.00338 0.00226 0.00539 1.87003 A14 1.96991 -0.00008 0.00115 -0.00667 -0.00552 1.96439 A15 1.91838 -0.00026 0.00068 -0.00219 -0.00137 1.91701 A16 1.93202 -0.00041 -0.00348 -0.00120 -0.00455 1.92747 A17 1.90545 0.00028 -0.00039 0.00296 0.00256 1.90801 A18 1.87316 0.00019 -0.00133 0.00499 0.00360 1.87676 A19 1.78513 0.00057 -0.00512 0.00860 0.00376 1.78889 A20 1.92688 0.00060 0.00203 0.00881 0.01067 1.93755 A21 1.97787 -0.00003 0.00274 -0.00020 0.00254 1.98040 A22 1.90708 -0.00133 -0.00072 -0.01481 -0.01552 1.89156 A23 1.98216 -0.00041 0.00256 -0.01201 -0.00963 1.97253 A24 1.88324 0.00053 -0.00154 0.00897 0.00730 1.89054 A25 1.81358 -0.00201 0.00599 -0.00310 0.00206 1.81564 A26 2.00620 0.00341 0.00548 0.03870 0.04356 2.04976 A27 1.93116 0.00061 0.00336 -0.00244 0.00096 1.93212 A28 1.96664 0.00149 -0.00028 0.01983 0.01808 1.98472 A29 1.90020 -0.00135 -0.00289 -0.04200 -0.04501 1.85519 A30 1.84585 -0.00226 -0.01109 -0.01501 -0.02598 1.81987 A31 2.13657 0.00707 0.00612 0.03287 0.03871 2.17528 A32 2.07634 -0.00328 -0.00281 -0.01459 -0.01767 2.05866 A33 2.07024 -0.00379 -0.00319 -0.01788 -0.02136 2.04888 A34 1.93467 0.00377 0.00159 0.03316 0.03331 1.96798 A35 1.87198 -0.00294 -0.00794 -0.02800 -0.03570 1.83628 A36 1.91987 0.00484 -0.00041 0.04246 0.04062 1.96049 A37 1.89687 -0.00237 -0.00090 -0.02979 -0.03047 1.86640 A38 1.94824 -0.00049 0.00984 0.01291 0.02030 1.96854 A39 1.88991 -0.00319 -0.00255 -0.03524 -0.03752 1.85238 D1 0.35429 0.00002 -0.00240 -0.01394 -0.01635 0.33794 D2 2.49025 -0.00014 -0.00062 -0.01795 -0.01859 2.47167 D3 -1.72859 0.00022 -0.00342 -0.00891 -0.01232 -1.74091 D4 2.49782 -0.00034 -0.00151 -0.02169 -0.02321 2.47461 D5 -1.64940 -0.00050 0.00027 -0.02569 -0.02544 -1.67484 D6 0.41494 -0.00013 -0.00253 -0.01665 -0.01917 0.39577 D7 -1.68282 -0.00001 -0.00085 -0.01599 -0.01688 -1.69970 D8 0.45314 -0.00017 0.00094 -0.02000 -0.01912 0.43402 D9 2.51748 0.00019 -0.00186 -0.01095 -0.01285 2.50464 D10 -0.65989 0.00152 0.00174 0.02850 0.03029 -0.62960 D11 -2.81704 -0.00097 -0.00505 -0.01769 -0.02297 -2.84000 D12 1.37706 -0.00086 0.00304 -0.02331 -0.02042 1.35664 D13 -2.80653 0.00134 0.00062 0.02937 0.03014 -2.77639 D14 1.31951 -0.00116 -0.00617 -0.01682 -0.02312 1.29639 D15 -0.76958 -0.00104 0.00192 -0.02244 -0.02058 -0.79016 D16 1.38986 0.00206 0.00271 0.03710 0.03993 1.42979 D17 -0.76728 -0.00043 -0.00408 -0.00909 -0.01333 -0.78061 D18 -2.85637 -0.00032 0.00401 -0.01471 -0.01079 -2.86716 D19 0.08399 0.00043 0.00089 0.00210 0.00292 0.08692 D20 2.21147 0.00005 -0.00044 -0.00197 -0.00250 2.20897 D21 -1.98132 0.00006 -0.00091 -0.00155 -0.00250 -1.98382 D22 -2.03534 0.00015 0.00053 -0.00022 0.00029 -2.03505 D23 0.09213 -0.00022 -0.00081 -0.00430 -0.00513 0.08701 D24 2.18253 -0.00021 -0.00127 -0.00387 -0.00513 2.17740 D25 2.16954 0.00049 0.00216 0.00314 0.00525 2.17480 D26 -1.98617 0.00011 0.00083 -0.00094 -0.00016 -1.98633 D27 0.10423 0.00012 0.00036 -0.00051 -0.00017 0.10406 D28 -0.48196 0.00049 0.00253 0.01467 0.01701 -0.46496 D29 1.54585 -0.00048 -0.00009 0.00589 0.00567 1.55153 D30 -2.62260 0.00063 0.00125 0.02375 0.02489 -2.59771 D31 -2.63314 0.00066 0.00100 0.02213 0.02307 -2.61006 D32 -0.60532 -0.00031 -0.00162 0.01335 0.01174 -0.59358 D33 1.50941 0.00080 -0.00028 0.03121 0.03096 1.54037 D34 1.59177 0.00050 0.00501 0.01493 0.01982 1.61160 D35 -2.66359 -0.00047 0.00239 0.00615 0.00849 -2.65510 D36 -0.54886 0.00064 0.00373 0.02401 0.02771 -0.52115 D37 0.70611 -0.00149 -0.00213 -0.02795 -0.03004 0.67607 D38 2.88883 0.00224 0.00831 0.02960 0.03780 2.92663 D39 -1.35237 -0.00053 -0.00779 -0.00414 -0.01211 -1.36448 D40 -1.33598 -0.00190 -0.00151 -0.03607 -0.03748 -1.37346 D41 0.84674 0.00183 0.00893 0.02149 0.03035 0.87710 D42 2.88873 -0.00095 -0.00717 -0.01226 -0.01955 2.86918 D43 2.84382 -0.00136 -0.00074 -0.02900 -0.02967 2.81415 D44 -1.25664 0.00237 0.00970 0.02856 0.03817 -1.21847 D45 0.78534 -0.00041 -0.00640 -0.00519 -0.01174 0.77361 D46 2.97113 0.00026 0.00284 0.09793 0.10142 3.07255 D47 -0.16078 0.00058 0.01227 0.04910 0.06199 -0.09879 D48 0.89767 -0.00072 -0.00858 0.05859 0.04966 0.94732 D49 -2.23425 -0.00040 0.00085 0.00976 0.01023 -2.22402 D50 -1.17631 0.00153 0.00264 0.10822 0.11061 -1.06570 D51 1.97496 0.00184 0.01207 0.05939 0.07118 2.04614 D52 2.77620 0.00213 0.00872 -0.10565 -0.09594 2.68027 D53 -1.43870 -0.00039 0.00366 -0.13992 -0.13623 -1.57492 D54 0.61309 -0.00327 -0.00444 -0.17506 -0.18048 0.43260 D55 -0.37504 0.00182 -0.00068 -0.05697 -0.05669 -0.43173 D56 1.69325 -0.00070 -0.00575 -0.09124 -0.09698 1.59627 D57 -2.53815 -0.00358 -0.01385 -0.12638 -0.14124 -2.67939 Item Value Threshold Converged? Maximum Force 0.010068 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.253172 0.001800 NO RMS Displacement 0.046068 0.001200 NO Predicted change in Energy=-2.761013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007092 0.018306 -0.031917 2 6 0 -0.003904 -0.020453 1.512952 3 6 0 1.489429 -0.018597 1.951380 4 6 0 2.336564 0.148471 0.676525 5 6 0 1.402387 -0.453762 -0.433684 6 6 0 1.838558 -0.170361 -1.771156 7 6 0 3.151365 -0.467106 -2.284286 8 1 0 3.158807 -0.612487 -3.361503 9 1 0 3.753975 0.434609 -2.077240 10 1 0 3.632437 -1.283684 -1.744443 11 1 0 1.121013 0.276809 -2.458387 12 1 0 1.485899 -1.551078 -0.346985 13 1 0 2.501589 1.201874 0.452351 14 1 0 3.302755 -0.344221 0.731646 15 1 0 1.714317 0.772863 2.663397 16 1 0 1.736403 -0.967343 2.426505 17 1 0 -0.552308 0.823406 1.925567 18 1 0 -0.491440 -0.924835 1.873019 19 1 0 -0.788340 -0.596204 -0.473083 20 1 0 -0.147893 1.039270 -0.387712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545358 0.000000 3 C 2.484834 1.556363 0.000000 4 C 2.451847 2.491172 1.539742 0.000000 5 C 1.539771 2.440246 2.426000 1.570966 0.000000 6 C 2.543024 3.768621 3.741951 2.518096 1.435059 7 C 3.909557 4.957241 4.572095 3.131969 2.546336 8 H 4.637560 5.840682 5.600559 4.190562 3.417943 9 H 4.301428 5.217108 4.643634 3.110329 3.003406 10 H 4.227776 5.042752 4.455562 3.097005 2.716613 11 H 2.688346 4.138277 4.434979 3.364774 2.170789 12 H 2.188893 2.832259 2.762425 2.158627 1.103900 13 H 2.815817 2.982692 2.181995 1.089561 2.175875 14 H 3.416071 3.413102 2.209510 1.085960 2.231904 15 H 3.285928 2.214759 1.088096 2.173642 3.345717 16 H 3.170980 2.181708 1.089431 2.160478 2.925067 17 H 2.185678 1.087702 2.208693 3.218886 3.319345 18 H 2.180112 1.088690 2.179736 3.252875 3.021484 19 H 1.087474 2.211598 3.376371 3.411915 2.195706 20 H 1.090313 2.180887 3.044874 2.845813 2.152818 6 7 8 9 10 6 C 0.000000 7 C 1.440424 0.000000 8 H 2.113702 1.087009 0.000000 9 H 2.031871 1.104128 1.760673 0.000000 10 H 2.111446 1.090715 1.813757 1.754439 0.000000 11 H 1.089549 2.169343 2.399806 2.665082 3.041727 12 H 2.014699 2.775231 3.573079 3.475760 2.575270 13 H 2.695667 3.270609 4.274263 2.925063 3.504671 14 H 2.904845 3.022229 4.104456 2.949579 2.668763 15 H 4.535457 5.299263 6.348635 5.171872 5.228539 16 H 4.273871 4.944077 5.970778 5.130281 4.592583 17 H 4.513267 5.753736 6.617196 5.892173 5.951545 18 H 4.390687 5.546415 6.389216 5.956188 5.497378 19 H 2.960900 4.338017 4.891135 4.926309 4.651049 20 H 2.706125 4.092831 4.744049 4.294729 4.639798 11 12 13 14 15 11 H 0.000000 12 H 2.816439 0.000000 13 H 3.351735 3.041268 0.000000 14 H 3.914331 2.433294 1.763600 0.000000 15 H 5.179841 3.809892 2.385911 2.739101 0.000000 16 H 5.078266 2.845302 3.031220 2.390457 1.756395 17 H 4.724175 3.867422 3.411728 4.201228 2.384227 18 H 4.775461 3.038168 3.936929 4.004468 2.893483 19 H 2.889500 2.469787 3.861754 4.272228 4.239710 20 H 2.545420 3.062815 2.784224 3.882523 3.584420 16 17 18 19 20 16 H 0.000000 17 H 2.948885 0.000000 18 H 2.295962 1.750089 0.000000 19 H 3.862601 2.797235 2.387539 0.000000 20 H 3.936609 2.358264 3.014405 1.758475 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.800857 -1.264179 -0.105615 2 6 0 -2.113929 -0.466797 0.062190 3 6 0 -1.720448 1.038958 0.050324 4 6 0 -0.211880 1.111536 -0.249277 5 6 0 0.308018 -0.270568 0.286848 6 6 0 1.648517 -0.580585 -0.121005 7 6 0 2.787309 0.275699 0.090541 8 1 0 3.723011 -0.274837 0.144947 9 1 0 2.841243 0.913552 -0.809089 10 1 0 2.645754 0.952619 0.933987 11 1 0 1.826707 -1.542109 -0.601460 12 1 0 0.373371 -0.172282 1.384420 13 1 0 -0.028307 1.154798 -1.322391 14 1 0 0.281086 1.960044 0.215835 15 1 0 -2.281867 1.611194 -0.685412 16 1 0 -1.915524 1.479743 1.027316 17 1 0 -2.822043 -0.710670 -0.726605 18 1 0 -2.592342 -0.714112 1.008341 19 1 0 -0.772102 -2.170982 0.493951 20 1 0 -0.659357 -1.551347 -1.147870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5886422 1.7163962 1.4046820 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 312.3904130057 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 -0.800857 -1.264179 -0.105615 2 C 2 1.9255 1.100 -2.113929 -0.466797 0.062190 3 C 3 1.9255 1.100 -1.720448 1.038958 0.050324 4 C 4 1.9255 1.100 -0.211880 1.111536 -0.249277 5 C 5 1.9255 1.100 0.308018 -0.270568 0.286848 6 C 6 1.9255 1.100 1.648517 -0.580585 -0.121005 7 C 7 1.9255 1.100 2.787309 0.275699 0.090541 8 H 8 1.4430 1.100 3.723011 -0.274837 0.144947 9 H 9 1.4430 1.100 2.841243 0.913552 -0.809089 10 H 10 1.4430 1.100 2.645754 0.952619 0.933987 11 H 11 1.4430 1.100 1.826707 -1.542109 -0.601460 12 H 12 1.4430 1.100 0.373371 -0.172282 1.384420 13 H 13 1.4430 1.100 -0.028307 1.154798 -1.322391 14 H 14 1.4430 1.100 0.281086 1.960044 0.215835 15 H 15 1.4430 1.100 -2.281867 1.611194 -0.685412 16 H 16 1.4430 1.100 -1.915524 1.479743 1.027316 17 H 17 1.4430 1.100 -2.822043 -0.710670 -0.726605 18 H 18 1.4430 1.100 -2.592342 -0.714112 1.008341 19 H 19 1.4430 1.100 -0.772102 -2.170982 0.493951 20 H 20 1.4430 1.100 -0.659357 -1.551347 -1.147870 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.43D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 0.002358 -0.000796 -0.002375 Ang= 0.39 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= 6272748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1302 377. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 988 503. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.422580538 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.003140036 -0.000459563 0.001832233 2 6 0.001717102 -0.000566968 -0.001150415 3 6 -0.001015980 -0.001146431 -0.002502866 4 6 0.001760109 0.001066912 0.005839337 5 6 -0.008549952 0.004112186 -0.001740939 6 6 -0.002339543 -0.005141736 -0.002229185 7 6 -0.000584562 -0.007262538 0.002298899 8 1 0.000214549 0.001449949 -0.001735174 9 1 0.000689507 0.003545665 -0.001066993 10 1 0.001782605 0.001196473 0.000017679 11 1 0.001376467 0.004117286 0.000038071 12 1 0.002690816 -0.001435363 0.000908060 13 1 -0.000113352 0.000787532 -0.000532341 14 1 0.000849965 -0.001252842 -0.000529737 15 1 0.000254747 0.001302997 0.000459817 16 1 0.000627333 -0.000771888 0.000562720 17 1 -0.000413910 0.001187897 0.000190667 18 1 -0.000839268 -0.000831503 0.000297881 19 1 -0.000708886 -0.001131069 -0.000663613 20 1 -0.000537784 0.001233003 -0.000294102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549952 RMS 0.002310047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889162 RMS 0.000970469 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= -2.91D-03 DEPred=-2.76D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 8.4853D-01 1.2286D+00 Trust test= 1.05D+00 RLast= 4.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.00230 0.00289 0.00295 0.00474 Eigenvalues --- 0.01894 0.02030 0.03687 0.04057 0.04125 Eigenvalues --- 0.04305 0.04916 0.05159 0.05380 0.05499 Eigenvalues --- 0.05623 0.06048 0.06299 0.06677 0.07005 Eigenvalues --- 0.07304 0.07408 0.07903 0.08708 0.09606 Eigenvalues --- 0.11349 0.14108 0.15324 0.15996 0.16016 Eigenvalues --- 0.16370 0.20068 0.20698 0.21187 0.25857 Eigenvalues --- 0.26885 0.27352 0.28209 0.28743 0.28975 Eigenvalues --- 0.29781 0.31789 0.31915 0.31928 0.31939 Eigenvalues --- 0.31950 0.31960 0.31973 0.31976 0.32083 Eigenvalues --- 0.32198 0.32326 0.34546 0.37254 RFO step: Lambda=-3.27771339D-03 EMin= 1.78519050D-03 Quartic linear search produced a step of 0.35382. Iteration 1 RMS(Cart)= 0.03304354 RMS(Int)= 0.02274914 Iteration 2 RMS(Cart)= 0.01828090 RMS(Int)= 0.00233538 Iteration 3 RMS(Cart)= 0.00062593 RMS(Int)= 0.00227201 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00227201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92030 -0.00063 0.00210 -0.00184 0.00028 2.92058 R2 2.90975 -0.00188 -0.00107 -0.00992 -0.01088 2.89887 R3 2.05503 0.00143 -0.00337 0.00379 0.00042 2.05545 R4 2.06039 0.00131 -0.00300 0.00357 0.00057 2.06096 R5 2.94110 -0.00036 0.00004 -0.00145 -0.00161 2.93949 R6 2.05546 0.00120 -0.00299 0.00319 0.00020 2.05566 R7 2.05733 0.00117 -0.00321 0.00290 -0.00031 2.05702 R8 2.90969 -0.00133 0.00118 -0.00420 -0.00318 2.90651 R9 2.05620 0.00130 -0.00256 0.00388 0.00132 2.05752 R10 2.05873 0.00105 -0.00325 0.00239 -0.00086 2.05787 R11 2.96870 0.00389 0.01060 0.02354 0.03437 3.00306 R12 2.05897 0.00086 -0.00324 0.00165 -0.00159 2.05738 R13 2.05217 0.00129 -0.00395 0.00287 -0.00108 2.05109 R14 2.71187 0.00241 -0.01802 0.00049 -0.01754 2.69433 R15 2.08607 0.00170 0.00094 0.00760 0.00854 2.09461 R16 2.72201 0.00235 -0.01175 0.00450 -0.00726 2.71475 R17 2.05895 0.00075 0.00073 0.00326 0.00399 2.06294 R18 2.05415 0.00152 -0.00300 0.00430 0.00131 2.05546 R19 2.08650 0.00308 0.00198 0.01346 0.01544 2.10194 R20 2.06115 -0.00009 -0.00198 -0.00119 -0.00317 2.05798 A1 1.82478 0.00034 0.00400 0.00353 0.00777 1.83255 A2 1.97454 -0.00015 -0.00022 -0.00181 -0.00218 1.97236 A3 1.92834 -0.00003 0.00220 0.00214 0.00437 1.93271 A4 1.95899 -0.00039 -0.00405 -0.00809 -0.01218 1.94681 A5 1.89668 0.00016 -0.00259 0.00319 0.00042 1.89711 A6 1.87967 0.00008 0.00064 0.00128 0.00192 1.88159 A7 1.85830 0.00048 0.00087 0.00313 0.00395 1.86226 A8 1.93770 -0.00019 0.00107 -0.00438 -0.00335 1.93435 A9 1.92894 -0.00032 0.00127 0.00080 0.00214 1.93108 A10 1.95625 -0.00014 -0.00162 -0.00300 -0.00457 1.95168 A11 1.91506 0.00004 -0.00220 0.00231 0.00008 1.91514 A12 1.86840 0.00012 0.00059 0.00117 0.00175 1.87015 A13 1.87003 0.00017 0.00191 0.00307 0.00471 1.87474 A14 1.96439 0.00009 -0.00195 -0.00447 -0.00647 1.95793 A15 1.91701 0.00002 -0.00048 0.00496 0.00464 1.92164 A16 1.92747 -0.00046 -0.00161 -0.00707 -0.00855 1.91893 A17 1.90801 0.00008 0.00090 0.00142 0.00231 1.91032 A18 1.87676 0.00009 0.00127 0.00223 0.00348 1.88024 A19 1.78889 -0.00051 0.00133 -0.00304 -0.00140 1.78749 A20 1.93755 0.00031 0.00377 0.00664 0.01019 1.94774 A21 1.98040 0.00037 0.00090 0.00431 0.00516 1.98556 A22 1.89156 -0.00028 -0.00549 -0.00671 -0.01217 1.87940 A23 1.97253 -0.00008 -0.00341 -0.00937 -0.01300 1.95953 A24 1.89054 0.00013 0.00258 0.00717 0.00956 1.90010 A25 1.81564 -0.00037 0.00073 0.00202 0.00191 1.81755 A26 2.04976 0.00060 0.01541 0.02270 0.03738 2.08714 A27 1.93212 0.00077 0.00034 0.01080 0.01097 1.94309 A28 1.98472 0.00051 0.00640 0.01054 0.01544 2.00015 A29 1.85519 -0.00104 -0.01592 -0.03748 -0.05327 1.80192 A30 1.81987 -0.00059 -0.00919 -0.01437 -0.02357 1.79631 A31 2.17528 0.00110 0.01370 0.01689 0.01718 2.19246 A32 2.05866 0.00039 -0.00625 0.00307 -0.01720 2.04146 A33 2.04888 -0.00146 -0.00756 -0.01189 -0.03293 2.01595 A34 1.96798 -0.00055 0.01179 0.00341 0.01287 1.98084 A35 1.83628 -0.00180 -0.01263 -0.02908 -0.04135 1.79494 A36 1.96049 0.00316 0.01437 0.04114 0.05362 2.01411 A37 1.86640 -0.00116 -0.01078 -0.03243 -0.04339 1.82301 A38 1.96854 0.00011 0.00718 0.01642 0.02040 1.98894 A39 1.85238 -0.00015 -0.01328 -0.00858 -0.02099 1.83140 D1 0.33794 0.00017 -0.00579 -0.00618 -0.01199 0.32595 D2 2.47167 0.00020 -0.00658 -0.01045 -0.01703 2.45463 D3 -1.74091 0.00002 -0.00436 -0.01125 -0.01561 -1.75652 D4 2.47461 -0.00016 -0.00821 -0.01483 -0.02306 2.45156 D5 -1.67484 -0.00014 -0.00900 -0.01909 -0.02810 -1.70295 D6 0.39577 -0.00032 -0.00678 -0.01990 -0.02669 0.36908 D7 -1.69970 -0.00019 -0.00597 -0.01288 -0.01893 -1.71864 D8 0.43402 -0.00016 -0.00676 -0.01715 -0.02398 0.41005 D9 2.50464 -0.00034 -0.00455 -0.01795 -0.02256 2.48208 D10 -0.62960 0.00036 0.01072 0.01155 0.02228 -0.60732 D11 -2.84000 -0.00042 -0.00813 -0.01994 -0.02825 -2.86826 D12 1.35664 -0.00070 -0.00723 -0.02596 -0.03349 1.32315 D13 -2.77639 0.00054 0.01066 0.01610 0.02689 -2.74950 D14 1.29639 -0.00024 -0.00818 -0.01539 -0.02364 1.27275 D15 -0.79016 -0.00051 -0.00728 -0.02141 -0.02888 -0.81903 D16 1.42979 0.00057 0.01413 0.01738 0.03164 1.46143 D17 -0.78061 -0.00021 -0.00472 -0.01411 -0.01889 -0.79950 D18 -2.86716 -0.00048 -0.00382 -0.02013 -0.02413 -2.89128 D19 0.08692 0.00036 0.00103 0.00336 0.00432 0.09124 D20 2.20897 -0.00005 -0.00088 -0.00614 -0.00712 2.20186 D21 -1.98382 0.00014 -0.00089 -0.00284 -0.00379 -1.98761 D22 -2.03505 0.00036 0.00010 0.00849 0.00858 -2.02647 D23 0.08701 -0.00004 -0.00181 -0.00101 -0.00286 0.08415 D24 2.17740 0.00015 -0.00182 0.00229 0.00047 2.17787 D25 2.17480 0.00027 0.00186 0.00740 0.00922 2.18402 D26 -1.98633 -0.00013 -0.00006 -0.00211 -0.00221 -1.98854 D27 0.10406 0.00005 -0.00006 0.00120 0.00112 0.10518 D28 -0.46496 0.00023 0.00602 0.00650 0.01230 -0.45265 D29 1.55153 -0.00023 0.00201 -0.00000 0.00186 1.55339 D30 -2.59771 0.00045 0.00881 0.01756 0.02626 -2.57144 D31 -2.61006 0.00029 0.00816 0.01433 0.02240 -2.58766 D32 -0.59358 -0.00016 0.00415 0.00782 0.01196 -0.58162 D33 1.54037 0.00052 0.01095 0.02539 0.03636 1.57673 D34 1.61160 0.00040 0.00701 0.01495 0.02184 1.63344 D35 -2.65510 -0.00005 0.00301 0.00845 0.01140 -2.64370 D36 -0.52115 0.00063 0.00980 0.02601 0.03580 -0.48535 D37 0.67607 -0.00020 -0.01063 -0.01053 -0.02110 0.65497 D38 2.92663 0.00063 0.01337 0.02730 0.04048 2.96710 D39 -1.36448 -0.00046 -0.00428 -0.00756 -0.01212 -1.37660 D40 -1.37346 -0.00019 -0.01326 -0.01376 -0.02686 -1.40032 D41 0.87710 0.00064 0.01074 0.02408 0.03472 0.91181 D42 2.86918 -0.00044 -0.00692 -0.01078 -0.01788 2.85130 D43 2.81415 -0.00012 -0.01050 -0.01228 -0.02263 2.79153 D44 -1.21847 0.00071 0.01351 0.02556 0.03895 -1.17953 D45 0.77361 -0.00037 -0.00415 -0.00930 -0.01364 0.75996 D46 3.07255 -0.00052 0.03589 -0.08849 -0.05197 3.02059 D47 -0.09879 0.00097 0.02193 0.24294 0.26566 0.16688 D48 0.94732 -0.00095 0.01757 -0.11966 -0.10262 0.84470 D49 -2.22402 0.00054 0.00362 0.21177 0.21501 -2.00901 D50 -1.06570 0.00040 0.03914 -0.07125 -0.03245 -1.09815 D51 2.04614 0.00188 0.02519 0.26018 0.28519 2.33133 D52 2.68027 0.00182 -0.03394 0.07635 0.04222 2.72248 D53 -1.57492 -0.00094 -0.04820 0.02176 -0.02715 -1.60207 D54 0.43260 -0.00061 -0.06386 0.01492 -0.05149 0.38111 D55 -0.43173 0.00031 -0.02006 -0.25362 -0.27156 -0.70330 D56 1.59627 -0.00244 -0.03431 -0.30821 -0.34093 1.25533 D57 -2.67939 -0.00211 -0.04997 -0.31505 -0.36528 -3.04467 Item Value Threshold Converged? Maximum Force 0.003889 0.000450 NO RMS Force 0.000970 0.000300 NO Maximum Displacement 0.240275 0.001800 NO RMS Displacement 0.047727 0.001200 NO Predicted change in Energy=-2.694646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022416 0.013050 -0.029191 2 6 0 -0.005577 -0.013484 1.515995 3 6 0 1.489107 -0.025147 1.946574 4 6 0 2.336478 0.127999 0.672161 5 6 0 1.375552 -0.458298 -0.449571 6 6 0 1.820172 -0.238341 -1.786275 7 6 0 3.144228 -0.495761 -2.280627 8 1 0 3.181352 -0.661471 -3.354989 9 1 0 3.657500 0.479829 -2.132350 10 1 0 3.727921 -1.210644 -1.702487 11 1 0 1.200368 0.403957 -2.414781 12 1 0 1.484406 -1.554797 -0.329429 13 1 0 2.519910 1.174916 0.436294 14 1 0 3.287070 -0.394234 0.713595 15 1 0 1.721711 0.776364 2.645823 16 1 0 1.731428 -0.969384 2.431923 17 1 0 -0.537095 0.843736 1.923413 18 1 0 -0.502676 -0.906781 1.889902 19 1 0 -0.800951 -0.614799 -0.456710 20 1 0 -0.173967 1.028766 -0.396324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545506 0.000000 3 C 2.487933 1.555511 0.000000 4 C 2.463634 2.493450 1.538057 0.000000 5 C 1.534015 2.443118 2.437627 1.589153 0.000000 6 C 2.558452 3.780068 3.753561 2.538639 1.425779 7 C 3.918608 4.956632 4.564004 3.124179 2.546053 8 H 4.666909 5.856867 5.601354 4.189870 3.426900 9 H 4.264147 5.193449 4.646993 3.119962 2.986489 10 H 4.285134 5.072556 4.442222 3.060561 2.769380 11 H 2.709067 4.132742 4.391914 3.300925 2.153188 12 H 2.195177 2.828654 2.742269 2.135653 1.108420 13 H 2.833731 2.992679 2.187155 1.088721 2.182131 14 H 3.416184 3.410328 2.211138 1.085389 2.238518 15 H 3.283342 2.209953 1.088795 2.166486 3.350475 16 H 3.177772 2.184000 1.088976 2.160347 2.948028 17 H 2.183483 1.087809 2.204765 3.214861 3.314297 18 H 2.181664 1.088528 2.178919 3.257983 3.033482 19 H 1.087696 2.210377 3.371621 3.416074 2.182134 20 H 1.090612 2.184401 3.060346 2.873217 2.148302 6 7 8 9 10 6 C 0.000000 7 C 1.436583 0.000000 8 H 2.119602 1.087700 0.000000 9 H 2.002825 1.112299 1.739003 0.000000 10 H 2.142872 1.089037 1.825128 1.745692 0.000000 11 H 1.091661 2.146178 2.437915 2.474475 3.082665 12 H 1.992034 2.771956 3.582132 3.480311 2.652751 13 H 2.725205 3.250014 4.264229 2.893992 3.424116 14 H 2.902661 2.999346 4.078721 3.000101 2.588113 15 H 4.547837 5.283159 6.340952 5.163928 5.184678 16 H 4.281997 4.942515 5.973730 5.161643 4.597558 17 H 4.526521 5.746333 6.629784 5.846048 5.963053 18 H 4.399627 5.555372 6.414134 5.950484 5.558376 19 H 2.963065 4.348020 4.925540 4.887102 4.734731 20 H 2.741189 4.109160 4.782130 4.242082 4.684629 11 12 13 14 15 11 H 0.000000 12 H 2.875081 0.000000 13 H 3.234841 3.018267 0.000000 14 H 3.844239 2.384199 1.768519 0.000000 15 H 5.101000 3.787183 2.382852 2.748483 0.000000 16 H 5.065435 2.833513 3.033523 2.388194 1.758830 17 H 4.693837 3.861959 3.415623 4.197675 2.372471 18 H 4.811308 3.048581 3.947462 4.001072 2.890033 19 H 2.979460 2.474400 3.876680 4.257955 4.233777 20 H 2.520585 3.070745 2.823400 3.903284 3.593322 16 17 18 19 20 16 H 0.000000 17 H 2.948252 0.000000 18 H 2.299767 1.751176 0.000000 19 H 3.857834 2.803913 2.383445 0.000000 20 H 3.952483 2.355266 3.013507 1.760131 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813021 -1.268362 -0.100397 2 6 0 -2.118532 -0.456247 0.056775 3 6 0 -1.714385 1.045817 0.047698 4 6 0 -0.206143 1.114933 -0.245642 5 6 0 0.308973 -0.293696 0.279550 6 6 0 1.656635 -0.600862 -0.070165 7 6 0 2.783773 0.274697 0.093330 8 1 0 3.733700 -0.250201 0.165533 9 1 0 2.831476 0.801629 -0.885075 10 1 0 2.658031 1.065096 0.831883 11 1 0 1.813413 -1.449001 -0.739347 12 1 0 0.364226 -0.150656 1.377312 13 1 0 -0.007630 1.161847 -1.315083 14 1 0 0.296598 1.944462 0.241393 15 1 0 -2.264620 1.615029 -0.699773 16 1 0 -1.915671 1.493441 1.019801 17 1 0 -2.818882 -0.691409 -0.741683 18 1 0 -2.610474 -0.698740 0.997032 19 1 0 -0.791637 -2.162763 0.518207 20 1 0 -0.672328 -1.576416 -1.137095 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5673547 1.7147350 1.4014728 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 312.2050548548 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 -0.813021 -1.268362 -0.100397 2 C 2 1.9255 1.100 -2.118532 -0.456247 0.056775 3 C 3 1.9255 1.100 -1.714385 1.045817 0.047698 4 C 4 1.9255 1.100 -0.206143 1.114933 -0.245642 5 C 5 1.9255 1.100 0.308973 -0.293696 0.279550 6 C 6 1.9255 1.100 1.656635 -0.600862 -0.070165 7 C 7 1.9255 1.100 2.783773 0.274697 0.093330 8 H 8 1.4430 1.100 3.733700 -0.250201 0.165533 9 H 9 1.4430 1.100 2.831476 0.801629 -0.885075 10 H 10 1.4430 1.100 2.658031 1.065096 0.831883 11 H 11 1.4430 1.100 1.813413 -1.449001 -0.739347 12 H 12 1.4430 1.100 0.364226 -0.150656 1.377312 13 H 13 1.4430 1.100 -0.007630 1.161847 -1.315083 14 H 14 1.4430 1.100 0.296598 1.944462 0.241393 15 H 15 1.4430 1.100 -2.264620 1.615029 -0.699773 16 H 16 1.4430 1.100 -1.915671 1.493441 1.019801 17 H 17 1.4430 1.100 -2.818882 -0.691409 -0.741683 18 H 18 1.4430 1.100 -2.610474 -0.698740 0.997032 19 H 19 1.4430 1.100 -0.791637 -2.162763 0.518207 20 H 20 1.4430 1.100 -0.672328 -1.576416 -1.137095 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.27D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 0.002819 0.000222 0.001471 Ang= 0.37 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= 6186288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1293 376. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 8.07D-13 for 1094 1056. Error on total polarization charges = 0.00959 SCF Done: E(RB3LYP) = -274.421492030 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.002668926 -0.000017168 -0.000912130 2 6 0.001964980 -0.000294641 -0.001225722 3 6 -0.001083990 -0.000471761 -0.003377261 4 6 0.000779735 0.002020110 0.000639180 5 6 -0.006356482 -0.016691278 0.003081584 6 6 0.007038337 0.031471856 0.005392967 7 6 0.005573808 -0.009122109 0.002938584 8 1 -0.000118990 -0.000711247 -0.002018039 9 1 -0.003632254 0.002269652 -0.001914961 10 1 -0.002015374 -0.002418638 -0.001839360 11 1 -0.003212562 -0.007344255 -0.004579605 12 1 -0.000421819 -0.000100195 0.003266991 13 1 0.000254166 0.001237517 0.000069235 14 1 0.000978033 -0.000786694 -0.000299157 15 1 0.000515013 0.000800597 0.000457949 16 1 0.000544276 -0.000822959 0.000533665 17 1 -0.000600957 0.000903056 0.000185179 18 1 -0.000888750 -0.000772558 0.000184982 19 1 -0.001237993 -0.000448810 -0.000401802 20 1 -0.000748102 0.001299525 -0.000182280 ------------------------------------------------------------------- Cartesian Forces: Max 0.031471856 RMS 0.005323317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005210984 RMS 0.001555295 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= 1.09D-03 DEPred=-2.69D-03 R=-4.04D-01 Trust test=-4.04D-01 RLast= 7.62D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00230 0.00287 0.00463 0.01654 Eigenvalues --- 0.02034 0.02193 0.03445 0.03717 0.04057 Eigenvalues --- 0.04321 0.04877 0.05007 0.05209 0.05471 Eigenvalues --- 0.05591 0.05974 0.06440 0.06665 0.07071 Eigenvalues --- 0.07336 0.07442 0.07946 0.08727 0.09666 Eigenvalues --- 0.11368 0.14455 0.15014 0.15633 0.16258 Eigenvalues --- 0.16435 0.20476 0.21137 0.21325 0.25528 Eigenvalues --- 0.26920 0.27365 0.28203 0.28730 0.28966 Eigenvalues --- 0.29669 0.31783 0.31915 0.31928 0.31939 Eigenvalues --- 0.31951 0.31960 0.31973 0.31976 0.32080 Eigenvalues --- 0.32199 0.32323 0.34507 0.35215 RFO step: Lambda=-2.04293257D-03 EMin= 1.83351893D-03 Quartic linear search produced a step of -0.60800. Iteration 1 RMS(Cart)= 0.06467780 RMS(Int)= 0.00345005 Iteration 2 RMS(Cart)= 0.00532043 RMS(Int)= 0.00042135 Iteration 3 RMS(Cart)= 0.00002625 RMS(Int)= 0.00042090 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00042090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92058 -0.00102 -0.00017 -0.00390 -0.00409 2.91649 R2 2.89887 -0.00181 0.00661 -0.01296 -0.00639 2.89248 R3 2.05545 0.00132 -0.00026 0.00425 0.00399 2.05944 R4 2.06096 0.00135 -0.00034 0.00413 0.00378 2.06474 R5 2.93949 0.00031 0.00098 0.00031 0.00137 2.94086 R6 2.05566 0.00107 -0.00012 0.00300 0.00288 2.05854 R7 2.05702 0.00111 0.00019 0.00292 0.00311 2.06012 R8 2.90651 -0.00154 0.00194 -0.00761 -0.00559 2.90091 R9 2.05752 0.00100 -0.00080 0.00359 0.00279 2.06031 R10 2.05787 0.00106 0.00052 0.00234 0.00286 2.06073 R11 3.00306 0.00034 -0.02090 0.02897 0.00797 3.01103 R12 2.05738 0.00123 0.00097 0.00167 0.00263 2.06002 R13 2.05109 0.00121 0.00066 0.00314 0.00379 2.05488 R14 2.69433 0.00521 0.01066 0.00258 0.01324 2.70757 R15 2.09461 0.00042 -0.00519 0.00754 0.00234 2.09695 R16 2.71475 0.00259 0.00441 0.00142 0.00583 2.72058 R17 2.06294 0.00013 -0.00243 0.00342 0.00099 2.06393 R18 2.05546 0.00210 -0.00079 0.00577 0.00498 2.06043 R19 2.10194 0.00007 -0.00939 0.01433 0.00494 2.10688 R20 2.05798 -0.00047 0.00193 -0.00397 -0.00205 2.05594 A1 1.83255 -0.00158 -0.00472 -0.00020 -0.00503 1.82753 A2 1.97236 0.00040 0.00132 -0.00185 -0.00046 1.97190 A3 1.93271 0.00014 -0.00266 0.00248 -0.00018 1.93253 A4 1.94681 0.00070 0.00741 -0.00688 0.00054 1.94735 A5 1.89711 0.00080 -0.00026 0.00693 0.00675 1.90385 A6 1.88159 -0.00042 -0.00117 -0.00008 -0.00127 1.88032 A7 1.86226 0.00027 -0.00240 0.00362 0.00121 1.86346 A8 1.93435 -0.00014 0.00204 -0.00730 -0.00523 1.92912 A9 1.93108 -0.00033 -0.00130 0.00060 -0.00074 1.93034 A10 1.95168 -0.00001 0.00278 -0.00259 0.00017 1.95185 A11 1.91514 0.00019 -0.00005 0.00578 0.00576 1.92090 A12 1.87015 0.00001 -0.00106 -0.00001 -0.00109 1.86906 A13 1.87474 0.00088 -0.00286 0.00487 0.00212 1.87686 A14 1.95793 0.00007 0.00393 -0.00472 -0.00076 1.95717 A15 1.92164 -0.00022 -0.00282 0.00863 0.00573 1.92737 A16 1.91893 -0.00066 0.00520 -0.01150 -0.00638 1.91255 A17 1.91032 -0.00021 -0.00140 0.00145 0.00005 1.91037 A18 1.88024 0.00011 -0.00212 0.00129 -0.00082 1.87942 A19 1.78749 -0.00218 0.00085 -0.00941 -0.00869 1.77880 A20 1.94774 0.00049 -0.00620 0.00772 0.00164 1.94938 A21 1.98556 0.00071 -0.00314 0.00716 0.00401 1.98957 A22 1.87940 0.00072 0.00740 -0.00438 0.00299 1.88238 A23 1.95953 0.00058 0.00791 -0.01067 -0.00265 1.95688 A24 1.90010 -0.00035 -0.00581 0.00785 0.00213 1.90223 A25 1.81755 0.00216 -0.00116 0.00462 0.00377 1.82132 A26 2.08714 -0.00142 -0.02273 0.01833 -0.00412 2.08302 A27 1.94309 -0.00053 -0.00667 0.01525 0.00870 1.95179 A28 2.00015 -0.00236 -0.00939 0.00100 -0.00773 1.99242 A29 1.80192 -0.00053 0.03239 -0.04247 -0.01015 1.79178 A30 1.79631 0.00265 0.01433 -0.00560 0.00872 1.80503 A31 2.19246 -0.00083 -0.01045 0.01512 0.00328 2.19575 A32 2.04146 0.00230 0.01046 0.01261 0.02171 2.06317 A33 2.01595 -0.00002 0.02002 -0.01048 0.00812 2.02408 A34 1.98084 -0.00044 -0.00782 -0.00425 -0.01107 1.96977 A35 1.79494 -0.00409 0.02514 -0.04264 -0.01776 1.77718 A36 2.01411 0.00008 -0.03260 0.04455 0.01281 2.02691 A37 1.82301 0.00054 0.02638 -0.03914 -0.01284 1.81017 A38 1.98894 -0.00052 -0.01240 0.01610 0.00515 1.99408 A39 1.83140 0.00461 0.01276 0.00828 0.02063 1.85203 D1 0.32595 0.00004 0.00729 -0.00440 0.00289 0.32884 D2 2.45463 0.00012 0.01036 -0.00958 0.00077 2.45541 D3 -1.75652 -0.00017 0.00949 -0.01387 -0.00437 -1.76089 D4 2.45156 0.00008 0.01402 -0.01407 -0.00004 2.45151 D5 -1.70295 0.00017 0.01709 -0.01925 -0.00216 -1.70510 D6 0.36908 -0.00012 0.01623 -0.02354 -0.00730 0.36178 D7 -1.71864 -0.00008 0.01151 -0.01368 -0.00214 -1.72077 D8 0.41005 0.00000 0.01458 -0.01886 -0.00425 0.40579 D9 2.48208 -0.00029 0.01372 -0.02315 -0.00940 2.47268 D10 -0.60732 -0.00082 -0.01355 0.00585 -0.00770 -0.61502 D11 -2.86826 0.00156 0.01718 -0.01449 0.00279 -2.86547 D12 1.32315 -0.00054 0.02036 -0.03434 -0.01382 1.30933 D13 -2.74950 -0.00069 -0.01635 0.01217 -0.00424 -2.75374 D14 1.27275 0.00169 0.01438 -0.00816 0.00625 1.27900 D15 -0.81903 -0.00042 0.01756 -0.02802 -0.01036 -0.82940 D16 1.46143 -0.00110 -0.01924 0.01201 -0.00730 1.45413 D17 -0.79950 0.00128 0.01149 -0.00832 0.00319 -0.79632 D18 -2.89128 -0.00083 0.01467 -0.02818 -0.01343 -2.90471 D19 0.09124 0.00024 -0.00263 0.00578 0.00320 0.09443 D20 2.20186 0.00005 0.00433 -0.00814 -0.00376 2.19809 D21 -1.98761 0.00009 0.00230 -0.00372 -0.00139 -1.98900 D22 -2.02647 0.00024 -0.00522 0.01395 0.00875 -2.01772 D23 0.08415 0.00005 0.00174 0.00003 0.00179 0.08594 D24 2.17787 0.00009 -0.00029 0.00444 0.00416 2.18203 D25 2.18402 0.00011 -0.00561 0.01181 0.00622 2.19024 D26 -1.98854 -0.00008 0.00135 -0.00211 -0.00074 -1.98928 D27 0.10518 -0.00004 -0.00068 0.00231 0.00164 0.10681 D28 -0.45265 0.00012 -0.00748 0.00259 -0.00477 -0.45742 D29 1.55339 -0.00001 -0.00113 -0.00425 -0.00530 1.54809 D30 -2.57144 0.00046 -0.01597 0.01788 0.00198 -2.56947 D31 -2.58766 -0.00013 -0.01362 0.01222 -0.00135 -2.58902 D32 -0.58162 -0.00026 -0.00727 0.00538 -0.00188 -0.58350 D33 1.57673 0.00021 -0.02211 0.02750 0.00540 1.58213 D34 1.63344 0.00025 -0.01328 0.01661 0.00339 1.63683 D35 -2.64370 0.00012 -0.00693 0.00977 0.00286 -2.64084 D36 -0.48535 0.00059 -0.02177 0.03189 0.01013 -0.47521 D37 0.65497 0.00079 0.01283 -0.00398 0.00883 0.66380 D38 2.96710 -0.00106 -0.02461 0.02523 0.00069 2.96780 D39 -1.37660 0.00075 0.00737 -0.00567 0.00185 -1.37475 D40 -1.40032 0.00096 0.01633 -0.00639 0.00987 -1.39045 D41 0.91181 -0.00088 -0.02111 0.02281 0.00174 0.91355 D42 2.85130 0.00093 0.01087 -0.00809 0.00290 2.85419 D43 2.79153 0.00058 0.01376 -0.00682 0.00688 2.79841 D44 -1.17953 -0.00127 -0.02368 0.02238 -0.00125 -1.18078 D45 0.75996 0.00054 0.00830 -0.00851 -0.00009 0.75987 D46 3.02059 0.00313 0.03160 0.16125 0.19336 -3.06924 D47 0.16688 -0.00300 -0.16152 0.09008 -0.07257 0.09431 D48 0.84470 0.00362 0.06240 0.13596 0.19933 1.04403 D49 -2.00901 -0.00251 -0.13072 0.06478 -0.06660 -2.07561 D50 -1.09815 0.00371 0.01973 0.18886 0.20955 -0.88860 D51 2.33133 -0.00242 -0.17339 0.11769 -0.05638 2.27495 D52 2.72248 -0.00319 -0.02567 -0.16312 -0.18847 2.53402 D53 -1.60207 -0.00504 0.01651 -0.23470 -0.21750 -1.81957 D54 0.38111 -0.00201 0.03131 -0.23079 -0.19802 0.18309 D55 -0.70330 0.00320 0.16511 -0.08958 0.07420 -0.62909 D56 1.25533 0.00135 0.20729 -0.16116 0.04517 1.30050 D57 -3.04467 0.00439 0.22209 -0.15725 0.06465 -2.98002 Item Value Threshold Converged? Maximum Force 0.005211 0.000450 NO RMS Force 0.001555 0.000300 NO Maximum Displacement 0.301330 0.001800 NO RMS Displacement 0.065839 0.001200 NO Predicted change in Energy=-2.090665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009205 0.023970 -0.030600 2 6 0 -0.016040 -0.046915 1.511096 3 6 0 1.471655 -0.034989 1.967698 4 6 0 2.337268 0.179665 0.718235 5 6 0 1.403855 -0.405068 -0.433137 6 6 0 1.869258 -0.132199 -1.760471 7 6 0 3.133516 -0.545507 -2.311354 8 1 0 3.073660 -0.790008 -3.372234 9 1 0 3.713433 0.406516 -2.291807 10 1 0 3.703798 -1.258652 -1.719876 11 1 0 1.229360 0.456900 -2.421051 12 1 0 1.547601 -1.500527 -0.329926 13 1 0 2.495312 1.238879 0.514670 14 1 0 3.301803 -0.320922 0.757186 15 1 0 1.672880 0.754930 2.691734 16 1 0 1.734692 -0.985560 2.432884 17 1 0 -0.574947 0.789265 1.929504 18 1 0 -0.504160 -0.960558 1.850902 19 1 0 -0.766778 -0.611266 -0.489121 20 1 0 -0.182442 1.047522 -0.371386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543340 0.000000 3 C 2.487895 1.556234 0.000000 4 C 2.467981 2.493597 1.535096 0.000000 5 C 1.530636 2.434012 2.430136 1.593370 0.000000 6 C 2.558411 3.776873 3.750571 2.541708 1.432786 7 C 3.924645 4.977893 4.618734 3.215322 2.557177 8 H 4.618780 5.826263 5.625953 4.267842 3.402164 9 H 4.372348 5.345711 4.833619 3.317475 3.073674 10 H 4.276115 5.073921 4.480850 3.143333 2.770206 11 H 2.726853 4.155313 4.422870 3.340574 2.173762 12 H 2.199393 2.819099 2.726288 2.131962 1.109660 13 H 2.836535 2.992160 2.186756 1.090115 2.189104 14 H 3.420866 3.413435 2.212812 1.087396 2.241908 15 H 3.282502 2.211179 1.090271 2.160334 3.344068 16 H 3.182622 2.189933 1.090492 2.158905 2.942873 17 H 2.178933 1.089330 2.206679 3.212442 3.305172 18 H 2.180442 1.090171 2.184986 3.264469 3.027527 19 H 1.089809 2.209744 3.373224 3.423213 2.181123 20 H 1.092613 2.183854 3.062545 2.879130 2.151782 6 7 8 9 10 6 C 0.000000 7 C 1.439668 0.000000 8 H 2.116855 1.090334 0.000000 9 H 1.993367 1.114914 1.734446 0.000000 10 H 2.153157 1.087954 1.829478 1.760677 0.000000 11 H 1.092187 2.154685 2.420944 2.487944 3.091539 12 H 2.005554 2.711687 3.476971 3.489501 2.576752 13 H 2.729115 3.402610 4.422544 3.170640 3.562485 14 H 2.902826 3.081347 4.162235 3.161481 2.678950 15 H 4.543974 5.371731 6.412545 5.396381 5.257513 16 H 4.281421 4.965698 5.960744 5.308106 4.604060 17 H 4.520968 5.789576 6.626829 6.029607 5.984948 18 H 4.400149 5.543404 6.333327 6.067867 5.526864 19 H 2.965556 4.305479 4.805543 4.935367 4.681871 20 H 2.744225 4.158942 4.794142 4.390529 4.715902 11 12 13 14 15 11 H 0.000000 12 H 2.881944 0.000000 13 H 3.291290 3.019246 0.000000 14 H 3.873140 2.377078 1.772631 0.000000 15 H 5.140633 3.772693 2.377017 2.748331 0.000000 16 H 5.088884 2.816614 3.034175 2.388628 1.760719 17 H 4.721580 3.854008 3.410337 4.199527 2.373794 18 H 4.823262 3.042581 3.952199 4.011321 2.896446 19 H 2.976222 2.484447 3.882251 4.265082 4.235123 20 H 2.557957 3.080149 2.827027 3.909766 3.593123 16 17 18 19 20 16 H 0.000000 17 H 2.955981 0.000000 18 H 2.313392 1.753017 0.000000 19 H 3.864655 2.801435 2.380479 0.000000 20 H 3.958883 2.348372 3.012383 1.762636 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794494 -1.270343 -0.094771 2 6 0 -2.109902 -0.487044 0.100274 3 6 0 -1.742152 1.024636 0.062194 4 6 0 -0.251401 1.129307 -0.288842 5 6 0 0.309907 -0.264905 0.240250 6 6 0 1.657700 -0.543570 -0.158089 7 6 0 2.811583 0.258169 0.155619 8 1 0 3.710443 -0.337728 0.316199 9 1 0 3.004351 0.770944 -0.815430 10 1 0 2.661641 1.047392 0.889302 11 1 0 1.842472 -1.428582 -0.770859 12 1 0 0.394539 -0.093959 1.333393 13 1 0 -0.092896 1.166000 -1.366747 14 1 0 0.253050 1.975242 0.171976 15 1 0 -2.330367 1.572130 -0.674654 16 1 0 -1.919338 1.484122 1.035153 17 1 0 -2.828923 -0.748719 -0.675080 18 1 0 -2.566602 -0.736757 1.058158 19 1 0 -0.731334 -2.158956 0.532971 20 1 0 -0.684486 -1.588636 -1.134190 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5739003 1.6904200 1.3907867 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 311.4757109938 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 -0.794494 -1.270343 -0.094771 2 C 2 1.9255 1.100 -2.109902 -0.487044 0.100274 3 C 3 1.9255 1.100 -1.742152 1.024636 0.062194 4 C 4 1.9255 1.100 -0.251401 1.129307 -0.288842 5 C 5 1.9255 1.100 0.309907 -0.264905 0.240250 6 C 6 1.9255 1.100 1.657700 -0.543570 -0.158089 7 C 7 1.9255 1.100 2.811583 0.258169 0.155619 8 H 8 1.4430 1.100 3.710443 -0.337728 0.316199 9 H 9 1.4430 1.100 3.004351 0.770944 -0.815430 10 H 10 1.4430 1.100 2.661641 1.047392 0.889302 11 H 11 1.4430 1.100 1.842472 -1.428582 -0.770859 12 H 12 1.4430 1.100 0.394539 -0.093959 1.333393 13 H 13 1.4430 1.100 -0.092896 1.166000 -1.366747 14 H 14 1.4430 1.100 0.253050 1.975242 0.171976 15 H 15 1.4430 1.100 -2.330367 1.572130 -0.674654 16 H 16 1.4430 1.100 -1.919338 1.484122 1.035153 17 H 17 1.4430 1.100 -2.828923 -0.748719 -0.675080 18 H 18 1.4430 1.100 -2.566602 -0.736757 1.058158 19 H 19 1.4430 1.100 -0.731334 -2.158956 0.532971 20 H 20 1.4430 1.100 -0.684486 -1.588636 -1.134190 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.00D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.003465 -0.000859 -0.002722 Ang= 0.51 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 0.000640 -0.001057 -0.004229 Ang= 0.50 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= 6238092. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1427. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1298 383. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1427. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1285 872. Error on total polarization charges = 0.00973 SCF Done: E(RB3LYP) = -274.424316403 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.001917551 0.001080446 -0.001393445 2 6 0.000857403 0.000032773 0.001136939 3 6 -0.001368629 0.000374741 -0.000472443 4 6 0.000098292 0.002770014 -0.001517016 5 6 0.000936837 -0.009926054 -0.000893855 6 6 -0.002731366 0.000749582 -0.001168434 7 6 0.005176120 0.004123898 0.005814585 8 1 -0.000906532 -0.000475492 -0.001017443 9 1 -0.001209699 0.000276849 -0.002543614 10 1 -0.002931207 -0.002039392 -0.000980150 11 1 0.001535489 0.000776083 0.000746112 12 1 -0.000940901 0.002161808 0.001186155 13 1 0.000305465 0.000069333 0.000414567 14 1 -0.000152034 0.000063489 -0.000293346 15 1 -0.000063385 -0.000107213 0.000404446 16 1 -0.000163063 -0.000168536 0.000039202 17 1 -0.000072618 0.000038702 0.000358986 18 1 0.000020633 0.000006949 0.000173146 19 1 -0.000099515 0.000188662 -0.000053445 20 1 -0.000208840 0.000003355 0.000059053 ------------------------------------------------------------------- Cartesian Forces: Max 0.009926054 RMS 0.002014125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002874862 RMS 0.000738534 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= -1.74D-03 DEPred=-2.09D-03 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 7.63D-01 DXNew= 7.1352D-01 2.2880D+00 Trust test= 8.30D-01 RLast= 7.63D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00251 0.00288 0.00468 0.01954 Eigenvalues --- 0.02043 0.02472 0.03282 0.03970 0.04068 Eigenvalues --- 0.04392 0.04889 0.05204 0.05226 0.05517 Eigenvalues --- 0.05593 0.06085 0.06476 0.06615 0.07028 Eigenvalues --- 0.07357 0.07457 0.07892 0.08786 0.09658 Eigenvalues --- 0.11364 0.14405 0.15275 0.16032 0.16205 Eigenvalues --- 0.16503 0.20385 0.20873 0.21294 0.25283 Eigenvalues --- 0.26896 0.27337 0.28063 0.28768 0.29144 Eigenvalues --- 0.29636 0.31873 0.31915 0.31926 0.31936 Eigenvalues --- 0.31957 0.31963 0.31971 0.32002 0.32056 Eigenvalues --- 0.32178 0.32251 0.34298 0.35344 RFO step: Lambda=-9.63100155D-04 EMin= 1.81869349D-03 Quartic linear search produced a step of -0.05094. Iteration 1 RMS(Cart)= 0.04738473 RMS(Int)= 0.00157796 Iteration 2 RMS(Cart)= 0.00261207 RMS(Int)= 0.00006633 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.00006629 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91649 0.00106 0.00019 0.00215 0.00232 2.91881 R2 2.89248 -0.00092 0.00088 -0.00484 -0.00391 2.88858 R3 2.05944 -0.00001 -0.00022 0.00107 0.00085 2.06029 R4 2.06474 0.00002 -0.00022 0.00115 0.00093 2.06567 R5 2.94086 -0.00109 0.00001 -0.00500 -0.00504 2.93581 R6 2.05854 0.00021 -0.00016 0.00143 0.00127 2.05981 R7 2.06012 0.00004 -0.00014 0.00093 0.00078 2.06091 R8 2.90091 0.00084 0.00045 0.00001 0.00045 2.90137 R9 2.06031 0.00018 -0.00021 0.00155 0.00134 2.06165 R10 2.06073 0.00012 -0.00010 0.00098 0.00088 2.06161 R11 3.01103 0.00013 -0.00216 0.00865 0.00653 3.01756 R12 2.06002 0.00004 -0.00005 0.00068 0.00063 2.06065 R13 2.05488 -0.00018 -0.00014 0.00031 0.00017 2.05505 R14 2.70757 -0.00050 0.00022 -0.00081 -0.00059 2.70698 R15 2.09695 -0.00214 -0.00055 -0.00362 -0.00417 2.09278 R16 2.72058 -0.00089 0.00007 -0.00176 -0.00168 2.71889 R17 2.06393 -0.00094 -0.00025 -0.00140 -0.00165 2.06228 R18 2.06043 0.00114 -0.00032 0.00458 0.00426 2.06470 R19 2.10688 -0.00043 -0.00104 0.00223 0.00119 2.10807 R20 2.05594 -0.00072 0.00027 -0.00260 -0.00234 2.05360 A1 1.82753 0.00001 -0.00014 0.00196 0.00190 1.82942 A2 1.97190 0.00019 0.00013 -0.00046 -0.00032 1.97158 A3 1.93253 -0.00024 -0.00021 -0.00035 -0.00061 1.93192 A4 1.94735 -0.00015 0.00059 -0.00212 -0.00157 1.94577 A5 1.90385 0.00030 -0.00037 0.00298 0.00262 1.90647 A6 1.88032 -0.00009 -0.00003 -0.00179 -0.00181 1.87851 A7 1.86346 -0.00028 -0.00026 -0.00263 -0.00295 1.86051 A8 1.92912 0.00036 0.00044 0.00149 0.00195 1.93107 A9 1.93034 0.00005 -0.00007 0.00177 0.00171 1.93204 A10 1.95185 -0.00019 0.00022 -0.00151 -0.00130 1.95055 A11 1.92090 0.00019 -0.00030 0.00153 0.00128 1.92218 A12 1.86906 -0.00012 -0.00003 -0.00055 -0.00060 1.86846 A13 1.87686 0.00026 -0.00035 -0.00055 -0.00094 1.87592 A14 1.95717 -0.00015 0.00037 -0.00141 -0.00103 1.95614 A15 1.92737 -0.00019 -0.00053 0.00099 0.00049 1.92786 A16 1.91255 0.00006 0.00076 0.00012 0.00089 1.91344 A17 1.91037 0.00003 -0.00012 0.00131 0.00122 1.91159 A18 1.87942 -0.00001 -0.00014 -0.00040 -0.00054 1.87888 A19 1.77880 -0.00047 0.00051 -0.00295 -0.00241 1.77639 A20 1.94938 -0.00006 -0.00060 0.00167 0.00108 1.95046 A21 1.98957 0.00031 -0.00047 0.00234 0.00184 1.99141 A22 1.88238 0.00062 0.00047 0.00413 0.00459 1.88697 A23 1.95688 -0.00021 0.00080 -0.00656 -0.00579 1.95110 A24 1.90223 -0.00017 -0.00060 0.00119 0.00062 1.90284 A25 1.82132 0.00002 -0.00029 -0.00857 -0.00905 1.81227 A26 2.08302 -0.00041 -0.00169 -0.00630 -0.00843 2.07459 A27 1.95179 -0.00016 -0.00100 0.00999 0.00898 1.96077 A28 1.99242 -0.00122 -0.00039 -0.01791 -0.01852 1.97391 A29 1.79178 0.00047 0.00323 -0.00042 0.00295 1.79473 A30 1.80503 0.00142 0.00076 0.02477 0.02566 1.83069 A31 2.19575 -0.00097 -0.00104 -0.00024 -0.00131 2.19444 A32 2.06317 0.00096 -0.00023 0.00532 0.00507 2.06824 A33 2.02408 -0.00000 0.00126 -0.00541 -0.00417 2.01991 A34 1.96977 -0.00149 -0.00009 -0.01371 -0.01380 1.95598 A35 1.77718 0.00109 0.00301 0.00107 0.00402 1.78120 A36 2.02691 -0.00160 -0.00338 0.00230 -0.00114 2.02577 A37 1.81017 -0.00058 0.00286 -0.01412 -0.01123 1.79894 A38 1.99408 0.00039 -0.00130 -0.00443 -0.00574 1.98834 A39 1.85203 0.00287 0.00002 0.03218 0.03206 1.88409 D1 0.32884 0.00034 0.00046 0.00716 0.00767 0.33651 D2 2.45541 0.00013 0.00083 0.00454 0.00538 2.46079 D3 -1.76089 0.00025 0.00102 0.00590 0.00695 -1.75394 D4 2.45151 0.00026 0.00118 0.00560 0.00681 2.45833 D5 -1.70510 0.00006 0.00154 0.00298 0.00452 -1.70058 D6 0.36178 0.00017 0.00173 0.00434 0.00609 0.36787 D7 -1.72077 0.00010 0.00107 0.00272 0.00382 -1.71696 D8 0.40579 -0.00010 0.00144 0.00010 0.00153 0.40732 D9 2.47268 0.00001 0.00163 0.00146 0.00310 2.47578 D10 -0.61502 -0.00062 -0.00074 -0.01303 -0.01375 -0.62876 D11 -2.86547 0.00137 0.00130 0.02476 0.02605 -2.83941 D12 1.30933 -0.00014 0.00241 -0.01378 -0.01134 1.29799 D13 -2.75374 -0.00077 -0.00115 -0.01253 -0.01367 -2.76741 D14 1.27900 0.00122 0.00089 0.02526 0.02613 1.30513 D15 -0.82940 -0.00029 0.00200 -0.01328 -0.01126 -0.84066 D16 1.45413 -0.00076 -0.00124 -0.01093 -0.01215 1.44198 D17 -0.79632 0.00124 0.00080 0.02686 0.02765 -0.76867 D18 -2.90471 -0.00027 0.00191 -0.01168 -0.00974 -2.91445 D19 0.09443 0.00009 -0.00038 0.00514 0.00477 0.09920 D20 2.19809 0.00025 0.00055 0.00408 0.00463 2.20272 D21 -1.98900 0.00001 0.00026 0.00332 0.00359 -1.98541 D22 -2.01772 -0.00005 -0.00088 0.00591 0.00505 -2.01268 D23 0.08594 0.00010 0.00005 0.00485 0.00491 0.09085 D24 2.18203 -0.00014 -0.00024 0.00409 0.00387 2.18590 D25 2.19024 0.00009 -0.00079 0.00656 0.00578 2.19602 D26 -1.98928 0.00025 0.00015 0.00550 0.00564 -1.98364 D27 0.10681 0.00000 -0.00014 0.00474 0.00460 0.11141 D28 -0.45742 -0.00030 -0.00038 -0.01271 -0.01312 -0.47054 D29 1.54809 0.00013 0.00018 -0.00884 -0.00867 1.53943 D30 -2.56947 0.00009 -0.00144 -0.00407 -0.00552 -2.57498 D31 -2.58902 -0.00032 -0.00107 -0.01073 -0.01181 -2.60083 D32 -0.58350 0.00012 -0.00051 -0.00686 -0.00736 -0.59086 D33 1.58213 0.00007 -0.00213 -0.00209 -0.00421 1.57792 D34 1.63683 -0.00036 -0.00129 -0.01110 -0.01240 1.62443 D35 -2.64084 0.00008 -0.00073 -0.00723 -0.00795 -2.64879 D36 -0.47521 0.00004 -0.00234 -0.00245 -0.00480 -0.48001 D37 0.66380 0.00052 0.00063 0.01503 0.01559 0.67939 D38 2.96780 -0.00092 -0.00210 -0.01389 -0.01589 2.95190 D39 -1.37475 0.00050 0.00052 0.00747 0.00800 -1.36674 D40 -1.39045 0.00056 0.00087 0.01287 0.01366 -1.37679 D41 0.91355 -0.00089 -0.00186 -0.01605 -0.01783 0.89572 D42 2.85419 0.00053 0.00076 0.00531 0.00607 2.86026 D43 2.79841 0.00049 0.00080 0.01267 0.01341 2.81182 D44 -1.18078 -0.00095 -0.00192 -0.01625 -0.01807 -1.19885 D45 0.75987 0.00047 0.00070 0.00511 0.00582 0.76569 D46 -3.06924 -0.00073 -0.00720 0.09942 0.09227 -2.97697 D47 0.09431 -0.00015 -0.00984 0.11884 0.10907 0.20338 D48 1.04403 0.00082 -0.00493 0.13559 0.13050 1.17453 D49 -2.07561 0.00140 -0.00756 0.15501 0.14730 -1.92830 D50 -0.88860 -0.00001 -0.00902 0.12957 0.12063 -0.76796 D51 2.27495 0.00057 -0.01165 0.14899 0.13744 2.41239 D52 2.53402 -0.00049 0.00745 -0.06430 -0.05684 2.47717 D53 -1.81957 -0.00115 0.01246 -0.08520 -0.07282 -1.89240 D54 0.18309 0.00228 0.01271 -0.04473 -0.03197 0.15112 D55 -0.62909 -0.00105 0.01005 -0.08321 -0.07313 -0.70223 D56 1.30050 -0.00171 0.01507 -0.10412 -0.08911 1.21139 D57 -2.98002 0.00172 0.01531 -0.06364 -0.04826 -3.02828 Item Value Threshold Converged? Maximum Force 0.002875 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 0.250386 0.001800 NO RMS Displacement 0.047499 0.001200 NO Predicted change in Energy=-5.319102D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001885 0.005639 -0.035937 2 6 0 -0.020187 -0.064481 1.506880 3 6 0 1.460913 -0.025284 1.974179 4 6 0 2.330626 0.211108 0.731208 5 6 0 1.420814 -0.408069 -0.425821 6 6 0 1.895203 -0.096563 -1.741076 7 6 0 3.117936 -0.575838 -2.328694 8 1 0 3.001099 -0.804119 -3.390764 9 1 0 3.749000 0.344020 -2.336275 10 1 0 3.648648 -1.341488 -1.769157 11 1 0 1.310756 0.589399 -2.356579 12 1 0 1.587662 -1.497115 -0.313624 13 1 0 2.462636 1.274010 0.526535 14 1 0 3.307181 -0.265354 0.775400 15 1 0 1.640158 0.766541 2.702957 16 1 0 1.739210 -0.972101 2.439234 17 1 0 -0.596546 0.762855 1.920929 18 1 0 -0.495934 -0.986074 1.844085 19 1 0 -0.744129 -0.638692 -0.501727 20 1 0 -0.182410 1.027085 -0.378808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544568 0.000000 3 C 2.484006 1.553565 0.000000 4 C 2.460440 2.490771 1.535336 0.000000 5 C 1.528569 2.435133 2.430664 1.596826 0.000000 6 C 2.550019 3.770804 3.741230 2.529119 1.432472 7 C 3.912113 4.982062 4.643657 3.256094 2.555249 8 H 4.572293 5.801910 5.635722 4.297775 3.383053 9 H 4.409867 5.398471 4.894051 3.382145 3.104178 10 H 4.256488 5.081685 4.531130 3.224836 2.763887 11 H 2.727508 4.138271 4.376739 3.273785 2.175978 12 H 2.202287 2.819903 2.723305 2.135813 1.107451 13 H 2.824967 2.986143 2.187987 1.090448 2.195852 14 H 3.414189 3.412740 2.214364 1.087487 2.240910 15 H 3.280922 2.208607 1.090978 2.161723 3.349190 16 H 3.178168 2.188273 1.090958 2.160350 2.937354 17 H 2.181930 1.090005 2.203892 3.207522 3.308782 18 H 2.183071 1.090585 2.183871 3.265147 3.026629 19 H 1.090257 2.210954 3.371735 3.420002 2.178515 20 H 1.093104 2.184869 3.056884 2.865887 2.152256 6 7 8 9 10 6 C 0.000000 7 C 1.438777 0.000000 8 H 2.108344 1.092591 0.000000 9 H 1.996231 1.115544 1.729024 0.000000 10 H 2.150628 1.086718 1.826935 1.781188 0.000000 11 H 1.091314 2.150455 2.422538 2.450644 3.088548 12 H 2.023301 2.692768 3.456420 3.486012 2.527937 13 H 2.709707 3.464635 4.466968 3.273423 3.676637 14 H 2.890470 3.125318 4.211991 3.201415 2.783781 15 H 4.534250 5.413255 6.438367 5.479015 5.336443 16 H 4.273861 4.979062 5.967366 5.345739 4.636050 17 H 4.511949 5.800757 6.603979 6.097785 6.005554 18 H 4.400243 5.535380 6.298094 6.104426 5.509936 19 H 2.965799 4.272857 4.732931 4.951717 4.625667 20 H 2.726689 4.154962 4.749728 4.444574 4.713833 11 12 13 14 15 11 H 0.000000 12 H 2.933238 0.000000 13 H 3.179288 3.024993 0.000000 14 H 3.811247 2.379065 1.773367 0.000000 15 H 5.073341 3.771824 2.381346 2.749409 0.000000 16 H 5.061786 2.806570 3.037562 2.392984 1.761317 17 H 4.686679 3.856352 3.400619 4.196253 2.369478 18 H 4.836509 3.042735 3.949311 4.015620 2.893477 19 H 3.028405 2.491891 3.872867 4.264217 4.234325 20 H 2.516484 3.083665 2.806580 3.896132 3.589835 16 17 18 19 20 16 H 0.000000 17 H 2.955414 0.000000 18 H 2.313064 1.753506 0.000000 19 H 3.863598 2.802745 2.384347 0.000000 20 H 3.953572 2.351620 3.015354 1.762229 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777805 -1.267539 -0.088983 2 6 0 -2.104291 -0.503108 0.115392 3 6 0 -1.756505 1.010237 0.066473 4 6 0 -0.271975 1.130517 -0.306303 5 6 0 0.314434 -0.250299 0.240804 6 6 0 1.653335 -0.506013 -0.199569 7 6 0 2.821426 0.240797 0.185031 8 1 0 3.693000 -0.403215 0.324183 9 1 0 3.063605 0.793921 -0.752967 10 1 0 2.681856 0.970848 0.977811 11 1 0 1.820908 -1.311968 -0.916033 12 1 0 0.403168 -0.065779 1.329164 13 1 0 -0.127398 1.155890 -1.386827 14 1 0 0.229638 1.986676 0.138674 15 1 0 -2.362708 1.546882 -0.664803 16 1 0 -1.926581 1.472240 1.040031 17 1 0 -2.827635 -0.776505 -0.652813 18 1 0 -2.549869 -0.754935 1.078419 19 1 0 -0.698132 -2.156233 0.537545 20 1 0 -0.671559 -1.585375 -1.129449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6049415 1.6805293 1.3922228 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 311.4795917980 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 -0.777805 -1.267539 -0.088983 2 C 2 1.9255 1.100 -2.104291 -0.503108 0.115392 3 C 3 1.9255 1.100 -1.756505 1.010237 0.066473 4 C 4 1.9255 1.100 -0.271975 1.130517 -0.306303 5 C 5 1.9255 1.100 0.314434 -0.250299 0.240804 6 C 6 1.9255 1.100 1.653335 -0.506013 -0.199569 7 C 7 1.9255 1.100 2.821426 0.240797 0.185031 8 H 8 1.4430 1.100 3.693000 -0.403215 0.324183 9 H 9 1.4430 1.100 3.063605 0.793921 -0.752967 10 H 10 1.4430 1.100 2.681856 0.970848 0.977811 11 H 11 1.4430 1.100 1.820908 -1.311968 -0.916033 12 H 12 1.4430 1.100 0.403168 -0.065779 1.329164 13 H 13 1.4430 1.100 -0.127398 1.155890 -1.386827 14 H 14 1.4430 1.100 0.229638 1.986676 0.138674 15 H 15 1.4430 1.100 -2.362708 1.546882 -0.664803 16 H 16 1.4430 1.100 -1.926581 1.472240 1.040031 17 H 17 1.4430 1.100 -2.827635 -0.776505 -0.652813 18 H 18 1.4430 1.100 -2.549869 -0.754935 1.078419 19 H 19 1.4430 1.100 -0.698132 -2.156233 0.537545 20 H 20 1.4430 1.100 -0.671559 -1.585375 -1.129449 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 5.97D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003438 -0.000660 -0.002261 Ang= -0.48 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= 6298803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 355. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1421 792. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 355. Iteration 1 A^-1*A deviation from orthogonality is 6.03D-15 for 1089 1073. Error on total polarization charges = 0.00974 SCF Done: E(RB3LYP) = -274.425374192 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.000309494 0.001396311 -0.000651923 2 6 0.000282823 0.000045552 0.001190541 3 6 -0.001552950 0.000118220 0.000023889 4 6 0.001767513 0.004387850 -0.001466248 5 6 0.000425610 -0.012943143 -0.002550536 6 6 -0.001803317 0.001962240 0.000550671 7 6 0.004891157 0.004540248 0.004093742 8 1 -0.000678702 -0.000324433 -0.000723879 9 1 -0.000869375 -0.001543768 -0.002092843 10 1 -0.001983693 -0.001417790 -0.000664746 11 1 0.000807717 0.000971678 0.001121098 12 1 -0.001433580 0.002986210 0.001489024 13 1 0.000225941 -0.000126888 0.000648083 14 1 -0.000154167 0.000090075 -0.000515199 15 1 0.000282769 -0.000215971 -0.000113651 16 1 0.000015271 0.000065038 -0.000321832 17 1 -0.000060604 -0.000215630 -0.000145303 18 1 0.000114980 0.000221376 -0.000070852 19 1 0.000079718 0.000283375 0.000075283 20 1 -0.000047617 -0.000280548 0.000124682 ------------------------------------------------------------------- Cartesian Forces: Max 0.012943143 RMS 0.002259184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001846 RMS 0.000846305 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.06D-03 DEPred=-5.32D-04 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.2000D+00 1.0671D+00 Trust test= 1.99D+00 RLast= 3.56D-01 DXMaxT set to 1.07D+00 ITU= 1 1 -1 1 1 0 Eigenvalues --- -0.03505 0.00122 0.00289 0.00474 0.00671 Eigenvalues --- 0.01486 0.02068 0.02252 0.02856 0.03457 Eigenvalues --- 0.04075 0.04336 0.04896 0.05105 0.05278 Eigenvalues --- 0.05299 0.05618 0.05755 0.06375 0.06651 Eigenvalues --- 0.07046 0.07249 0.07362 0.08364 0.09136 Eigenvalues --- 0.10281 0.11459 0.14538 0.15166 0.16038 Eigenvalues --- 0.16268 0.19491 0.20286 0.21159 0.25093 Eigenvalues --- 0.25647 0.26965 0.27418 0.28440 0.28958 Eigenvalues --- 0.29383 0.31386 0.31739 0.31913 0.31927 Eigenvalues --- 0.31940 0.31950 0.31958 0.31973 0.32006 Eigenvalues --- 0.32161 0.32191 0.34038 0.34892 Use linear search instead of GDIIS. RFO step: Lambda=-3.56219520D-02 EMin=-3.50466391D-02 I= 1 Eig= -3.50D-02 Dot1= -2.68D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.68D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -6.73D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11040352 RMS(Int)= 0.00965221 Iteration 2 RMS(Cart)= 0.01076062 RMS(Int)= 0.00132059 Iteration 3 RMS(Cart)= 0.00010187 RMS(Int)= 0.00131899 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00131899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91881 0.00046 0.00000 -0.03200 -0.03223 2.88658 R2 2.88858 0.00055 0.00000 0.08985 0.09009 2.97867 R3 2.06029 -0.00026 0.00000 -0.01335 -0.01335 2.04694 R4 2.06567 -0.00029 0.00000 -0.01657 -0.01657 2.04910 R5 2.93581 -0.00014 0.00000 0.05320 0.05308 2.98890 R6 2.05981 -0.00018 0.00000 -0.02089 -0.02089 2.03892 R7 2.06091 -0.00026 0.00000 -0.01625 -0.01625 2.04465 R8 2.90137 0.00086 0.00000 -0.00386 -0.00364 2.89772 R9 2.06165 -0.00019 0.00000 -0.02015 -0.02015 2.04150 R10 2.06161 -0.00019 0.00000 -0.01637 -0.01637 2.04524 R11 3.01756 0.00084 0.00000 0.03497 0.03486 3.05243 R12 2.06065 -0.00022 0.00000 -0.01368 -0.01368 2.04697 R13 2.05505 -0.00020 0.00000 -0.00088 -0.00088 2.05418 R14 2.70698 -0.00108 0.00000 -0.03085 -0.03085 2.67613 R15 2.09278 -0.00300 0.00000 -0.04587 -0.04587 2.04691 R16 2.71889 0.00050 0.00000 0.08308 0.08308 2.80197 R17 2.06228 -0.00046 0.00000 0.02280 0.02280 2.08508 R18 2.06470 0.00084 0.00000 -0.01771 -0.01771 2.04699 R19 2.10807 -0.00176 0.00000 -0.07211 -0.07211 2.03597 R20 2.05360 -0.00030 0.00000 0.02327 0.02327 2.07687 A1 1.82942 -0.00045 0.00000 -0.03676 -0.03660 1.79283 A2 1.97158 0.00052 0.00000 0.02264 0.02292 1.99450 A3 1.93192 -0.00029 0.00000 -0.00391 -0.00469 1.92723 A4 1.94577 -0.00006 0.00000 0.00988 0.01011 1.95589 A5 1.90647 0.00043 0.00000 -0.00207 -0.00261 1.90387 A6 1.87851 -0.00014 0.00000 0.00894 0.00892 1.88742 A7 1.86051 -0.00023 0.00000 0.00481 0.00461 1.86512 A8 1.93107 0.00011 0.00000 -0.04085 -0.04087 1.89020 A9 1.93204 -0.00003 0.00000 -0.01516 -0.01514 1.91691 A10 1.95055 -0.00004 0.00000 0.02704 0.02714 1.97770 A11 1.92218 0.00028 0.00000 0.01600 0.01589 1.93808 A12 1.86846 -0.00007 0.00000 0.00780 0.00675 1.87521 A13 1.87592 0.00089 0.00000 0.03216 0.03279 1.90872 A14 1.95614 0.00000 0.00000 0.03235 0.03313 1.98927 A15 1.92786 -0.00030 0.00000 0.01665 0.01650 1.94435 A16 1.91344 -0.00048 0.00000 -0.06184 -0.06255 1.85089 A17 1.91159 -0.00030 0.00000 -0.03702 -0.03784 1.87375 A18 1.87888 0.00016 0.00000 0.01475 0.01238 1.89126 A19 1.77639 -0.00130 0.00000 -0.05108 -0.05152 1.72487 A20 1.95046 0.00016 0.00000 -0.00380 -0.00266 1.94781 A21 1.99141 0.00056 0.00000 0.02626 0.02533 2.01674 A22 1.88697 0.00094 0.00000 0.03376 0.03330 1.92027 A23 1.95110 -0.00003 0.00000 -0.00697 -0.00617 1.94493 A24 1.90284 -0.00032 0.00000 0.00034 0.00007 1.90291 A25 1.81227 0.00053 0.00000 0.02631 0.02598 1.83825 A26 2.07459 0.00028 0.00000 0.05972 0.05453 2.12912 A27 1.96077 -0.00064 0.00000 -0.03628 -0.03927 1.92150 A28 1.97391 -0.00286 0.00000 -0.18499 -0.18154 1.79236 A29 1.79473 0.00078 0.00000 0.05165 0.05477 1.84950 A30 1.83069 0.00186 0.00000 0.07592 0.07731 1.90799 A31 2.19444 -0.00056 0.00000 0.02532 0.02511 2.21955 A32 2.06824 -0.00010 0.00000 -0.09712 -0.09732 1.97092 A33 2.01991 0.00065 0.00000 0.07301 0.07280 2.09271 A34 1.95598 -0.00128 0.00000 0.04028 0.03692 1.99290 A35 1.78120 0.00248 0.00000 0.13197 0.12950 1.91070 A36 2.02577 -0.00123 0.00000 0.02086 0.02043 2.04620 A37 1.79894 -0.00089 0.00000 0.00276 -0.00265 1.79629 A38 1.98834 0.00013 0.00000 -0.00478 -0.00581 1.98253 A39 1.88409 0.00132 0.00000 -0.19615 -0.19542 1.68867 D1 0.33651 0.00035 0.00000 0.00922 0.00905 0.34556 D2 2.46079 0.00022 0.00000 0.02133 0.02106 2.48185 D3 -1.75394 0.00017 0.00000 -0.00451 -0.00437 -1.75831 D4 2.45833 0.00028 0.00000 0.01000 0.00989 2.46822 D5 -1.70058 0.00014 0.00000 0.02212 0.02190 -1.67868 D6 0.36787 0.00010 0.00000 -0.00373 -0.00352 0.36435 D7 -1.71696 0.00025 0.00000 0.03437 0.03422 -1.68273 D8 0.40732 0.00011 0.00000 0.04648 0.04623 0.45356 D9 2.47578 0.00007 0.00000 0.02064 0.02081 2.49658 D10 -0.62876 -0.00088 0.00000 -0.03394 -0.03414 -0.66290 D11 -2.83941 0.00232 0.00000 0.14978 0.15032 -2.68909 D12 1.29799 0.00004 0.00000 0.02476 0.02577 1.32376 D13 -2.76741 -0.00119 0.00000 -0.04364 -0.04422 -2.81163 D14 1.30513 0.00201 0.00000 0.14008 0.14024 1.44536 D15 -0.84066 -0.00027 0.00000 0.01506 0.01568 -0.82497 D16 1.44198 -0.00126 0.00000 -0.05944 -0.05990 1.38208 D17 -0.76867 0.00194 0.00000 0.12427 0.12456 -0.64411 D18 -2.91445 -0.00034 0.00000 -0.00075 0.00000 -2.91444 D19 0.09920 0.00007 0.00000 0.00401 0.00369 0.10289 D20 2.20272 0.00007 0.00000 -0.03181 -0.03183 2.17089 D21 -1.98541 0.00007 0.00000 0.01982 0.01984 -1.96557 D22 -2.01268 0.00012 0.00000 0.03513 0.03507 -1.97761 D23 0.09085 0.00011 0.00000 -0.00069 -0.00045 0.09040 D24 2.18590 0.00012 0.00000 0.05094 0.05122 2.23712 D25 2.19602 0.00005 0.00000 -0.00243 -0.00284 2.19318 D26 -1.98364 0.00005 0.00000 -0.03825 -0.03836 -2.02200 D27 0.11141 0.00005 0.00000 0.01338 0.01331 0.12472 D28 -0.47054 -0.00026 0.00000 -0.01572 -0.01537 -0.48591 D29 1.53943 0.00019 0.00000 -0.00584 -0.00541 1.53401 D30 -2.57498 0.00032 0.00000 0.01222 0.01285 -2.56214 D31 -2.60083 -0.00053 0.00000 -0.03818 -0.03737 -2.63820 D32 -0.59086 -0.00008 0.00000 -0.02830 -0.02742 -0.61828 D33 1.57792 0.00005 0.00000 -0.01024 -0.00916 1.56876 D34 1.62443 -0.00027 0.00000 0.00230 0.00157 1.62601 D35 -2.64879 0.00018 0.00000 0.01218 0.01153 -2.63726 D36 -0.48001 0.00031 0.00000 0.03024 0.02979 -0.45022 D37 0.67939 0.00052 0.00000 0.02566 0.02504 0.70444 D38 2.95190 -0.00067 0.00000 -0.00383 -0.00181 2.95009 D39 -1.36674 0.00072 0.00000 0.03509 0.03481 -1.33193 D40 -1.37679 0.00059 0.00000 0.04067 0.04017 -1.33663 D41 0.89572 -0.00060 0.00000 0.01118 0.01331 0.90903 D42 2.86026 0.00078 0.00000 0.05011 0.04993 2.91019 D43 2.81182 0.00039 0.00000 0.02252 0.02189 2.83371 D44 -1.19885 -0.00080 0.00000 -0.00697 -0.00497 -1.20382 D45 0.76569 0.00059 0.00000 0.03196 0.03166 0.79734 D46 -2.97697 -0.00054 0.00000 0.07630 0.07339 -2.90358 D47 0.20338 -0.00012 0.00000 0.03559 0.03442 0.23780 D48 1.17453 0.00109 0.00000 0.15808 0.15616 1.33069 D49 -1.92830 0.00151 0.00000 0.11737 0.11719 -1.81112 D50 -0.76796 0.00043 0.00000 0.13821 0.14043 -0.62753 D51 2.41239 0.00085 0.00000 0.09749 0.10146 2.51385 D52 2.47717 -0.00053 0.00000 -0.00107 -0.00375 2.47343 D53 -1.89240 -0.00076 0.00000 0.08391 0.08555 -1.80685 D54 0.15112 0.00188 0.00000 -0.05753 -0.05896 0.09215 D55 -0.70223 -0.00095 0.00000 0.03532 0.03429 -0.66794 D56 1.21139 -0.00118 0.00000 0.12030 0.12358 1.33497 D57 -3.02828 0.00146 0.00000 -0.02114 -0.02093 -3.04921 Item Value Threshold Converged? Maximum Force 0.003002 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.425044 0.001800 NO RMS Displacement 0.109703 0.001200 NO Predicted change in Energy=-9.190988D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106067 -0.036685 -0.009545 2 6 0 -0.040572 -0.083626 1.515842 3 6 0 1.488225 0.001490 1.912288 4 6 0 2.327222 0.246727 0.652411 5 6 0 1.354828 -0.450637 -0.432600 6 6 0 1.922283 -0.045130 -1.665088 7 6 0 3.148277 -0.579092 -2.305669 8 1 0 3.083127 -0.668241 -3.383248 9 1 0 3.957564 0.119096 -2.170207 10 1 0 3.635605 -1.437259 -1.821997 11 1 0 1.348655 0.757705 -2.158896 12 1 0 1.489184 -1.518470 -0.310310 13 1 0 2.424653 1.303973 0.437736 14 1 0 3.314701 -0.207698 0.650919 15 1 0 1.721901 0.810613 2.588890 16 1 0 1.833516 -0.923729 2.355123 17 1 0 -0.628832 0.732625 1.905482 18 1 0 -0.484250 -1.003108 1.874162 19 1 0 -0.855203 -0.687754 -0.443378 20 1 0 -0.300295 0.974675 -0.348968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527514 0.000000 3 C 2.497331 1.581655 0.000000 4 C 2.537598 2.541868 1.533410 0.000000 5 C 1.576244 2.424513 2.391801 1.615276 0.000000 6 C 2.618224 3.737994 3.603914 2.370644 1.416146 7 C 4.019595 5.001819 4.569902 3.179048 2.596411 8 H 4.685263 5.839551 5.570902 4.206555 3.426470 9 H 4.604978 5.441796 4.772655 3.262128 3.180898 10 H 4.387106 5.146627 4.541599 3.266554 2.847067 11 H 2.714219 4.017648 4.143172 3.020288 2.107185 12 H 2.197947 2.780964 2.692623 2.178316 1.083177 13 H 2.898615 3.027388 2.178913 1.083211 2.231740 14 H 3.488138 3.467180 2.229535 1.087023 2.252584 15 H 3.288046 2.248868 1.080313 2.105785 3.294677 16 H 3.184413 2.218642 1.082294 2.124369 2.867815 17 H 2.128955 1.078951 2.239762 3.247235 3.286585 18 H 2.150662 1.081984 2.213894 3.310458 3.001430 19 H 1.083192 2.206159 3.393504 3.493112 2.222740 20 H 1.084335 2.159856 3.042889 2.904568 2.185850 6 7 8 9 10 6 C 0.000000 7 C 1.482741 0.000000 8 H 2.165156 1.083221 0.000000 9 H 2.103446 1.077387 1.689972 0.000000 10 H 2.213169 1.099035 1.825959 1.627006 0.000000 11 H 1.103377 2.246600 2.557490 2.685955 3.187712 12 H 2.047860 2.759797 3.564617 3.497677 2.626579 13 H 2.548395 3.405266 4.350073 3.248864 3.753285 14 H 2.707238 2.984467 4.066968 2.911841 2.780308 15 H 4.343820 5.284178 6.301300 5.303338 5.307647 16 H 4.116056 4.854931 5.878411 5.106631 4.578163 17 H 4.456687 5.806974 6.611485 6.166254 6.065305 18 H 4.385819 5.553920 6.362285 6.111135 5.551872 19 H 3.101608 4.416762 4.914637 5.176453 4.757069 20 H 2.777054 4.258582 4.832553 4.709384 4.845467 11 12 13 14 15 11 H 0.000000 12 H 2.935642 0.000000 13 H 2.863333 3.066082 0.000000 14 H 3.562639 2.444299 1.767138 0.000000 15 H 4.762729 3.726144 2.316189 2.707342 0.000000 16 H 4.841351 2.752602 2.998078 2.368739 1.753582 17 H 4.519984 3.803045 3.435766 4.243770 2.449301 18 H 4.767133 2.988638 3.980911 4.069524 2.944066 19 H 3.144733 2.490772 3.937104 4.337745 4.252201 20 H 2.458038 3.069121 2.855291 3.932681 3.570323 16 17 18 19 20 16 H 0.000000 17 H 3.001474 0.000000 18 H 2.368473 1.742025 0.000000 19 H 3.887995 2.754244 2.368131 0.000000 20 H 3.933091 2.291085 2.981237 1.755137 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911941 -1.292939 -0.082121 2 6 0 -2.138866 -0.406037 0.121247 3 6 0 -1.635943 1.092525 0.066356 4 6 0 -0.150508 1.116648 -0.313444 5 6 0 0.279371 -0.324713 0.275451 6 6 0 1.578439 -0.504379 -0.258974 7 6 0 2.832203 0.142499 0.197258 8 1 0 3.699578 -0.505999 0.175385 9 1 0 3.101426 0.928113 -0.489102 10 1 0 2.775425 0.770888 1.097136 11 1 0 1.601206 -1.213220 -1.104235 12 1 0 0.347750 -0.199564 1.349200 13 1 0 -0.013847 1.134085 -1.387858 14 1 0 0.434165 1.917915 0.131245 15 1 0 -2.142470 1.698874 -0.670426 16 1 0 -1.730795 1.576505 1.029750 17 1 0 -2.859223 -0.643082 -0.646236 18 1 0 -2.597483 -0.627215 1.075940 19 1 0 -0.904505 -2.189154 0.526196 20 1 0 -0.827757 -1.589766 -1.121635 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4612387 1.6985137 1.4021269 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 311.1356844125 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 -0.911941 -1.292939 -0.082121 2 C 2 1.9255 1.100 -2.138866 -0.406037 0.121247 3 C 3 1.9255 1.100 -1.635943 1.092525 0.066356 4 C 4 1.9255 1.100 -0.150508 1.116648 -0.313444 5 C 5 1.9255 1.100 0.279371 -0.324713 0.275451 6 C 6 1.9255 1.100 1.578439 -0.504379 -0.258974 7 C 7 1.9255 1.100 2.832203 0.142499 0.197258 8 H 8 1.4430 1.100 3.699578 -0.505999 0.175385 9 H 9 1.4430 1.100 3.101426 0.928113 -0.489102 10 H 10 1.4430 1.100 2.775425 0.770888 1.097136 11 H 11 1.4430 1.100 1.601206 -1.213220 -1.104235 12 H 12 1.4430 1.100 0.347750 -0.199564 1.349200 13 H 13 1.4430 1.100 -0.013847 1.134085 -1.387858 14 H 14 1.4430 1.100 0.434165 1.917915 0.131245 15 H 15 1.4430 1.100 -2.142470 1.698874 -0.670426 16 H 16 1.4430 1.100 -1.730795 1.576505 1.029750 17 H 17 1.4430 1.100 -2.859223 -0.643082 -0.646236 18 H 18 1.4430 1.100 -2.597483 -0.627215 1.075940 19 H 19 1.4430 1.100 -0.904505 -2.189154 0.526196 20 H 20 1.4430 1.100 -0.827757 -1.589766 -1.121635 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.89D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999656 -0.010039 -0.000604 0.024236 Ang= -3.01 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= 6465072. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 345 200. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1006 483. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.416436325 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.030329396 0.001094873 -0.008924773 2 6 0.013514147 0.000664344 0.002473067 3 6 -0.009489353 0.001148932 -0.002489872 4 6 -0.008142008 -0.000681019 -0.004321111 5 6 -0.013110563 -0.008982848 -0.006514467 6 6 -0.002100663 -0.000056501 -0.014961044 7 6 -0.003385116 -0.006052628 0.020830333 8 1 -0.006574355 -0.001080758 -0.004937125 9 1 0.005430127 0.024181300 -0.000622070 10 1 -0.017325730 -0.005206727 -0.003002952 11 1 0.014374384 -0.001605807 -0.002148000 12 1 0.005169848 -0.006831842 0.005763541 13 1 -0.000022954 0.004260385 -0.001590380 14 1 -0.001480189 -0.001417782 0.001211666 15 1 -0.003504960 0.004019111 0.008048426 16 1 -0.001978738 -0.004897618 0.003751596 17 1 -0.000902754 0.005179119 0.007567688 18 1 0.000617611 -0.004478368 0.004683947 19 1 -0.000414325 -0.003785535 -0.001914600 20 1 -0.001003804 0.004529367 -0.002903870 ------------------------------------------------------------------- Cartesian Forces: Max 0.030329396 RMS 0.008221148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027656262 RMS 0.006075059 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 5 7 6 ITU= 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00290 0.00473 0.00519 0.01329 Eigenvalues --- 0.02080 0.02177 0.02582 0.03266 0.04071 Eigenvalues --- 0.04467 0.04724 0.04862 0.05099 0.05225 Eigenvalues --- 0.05324 0.05734 0.05761 0.06273 0.06561 Eigenvalues --- 0.06755 0.07488 0.07973 0.08174 0.09528 Eigenvalues --- 0.11276 0.11790 0.15155 0.15989 0.16111 Eigenvalues --- 0.16560 0.19699 0.20121 0.21141 0.25277 Eigenvalues --- 0.26884 0.27282 0.28421 0.28550 0.29083 Eigenvalues --- 0.31346 0.31641 0.31911 0.31924 0.31937 Eigenvalues --- 0.31940 0.31957 0.31967 0.31987 0.32117 Eigenvalues --- 0.32187 0.33723 0.34877 0.36658 RFO step: Lambda=-4.06436569D-03 EMin= 1.22708591D-03 Quartic linear search produced a step of -0.88966. Iteration 1 RMS(Cart)= 0.06643226 RMS(Int)= 0.00940340 Iteration 2 RMS(Cart)= 0.00938289 RMS(Int)= 0.00163500 Iteration 3 RMS(Cart)= 0.00021346 RMS(Int)= 0.00162039 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00162039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88658 0.01287 0.02867 0.00139 0.03052 2.91711 R2 2.97867 -0.02234 -0.08015 0.01589 -0.06435 2.91431 R3 2.04694 0.00332 0.01188 -0.00165 0.01023 2.05716 R4 2.04910 0.00532 0.01474 -0.00203 0.01271 2.06181 R5 2.98890 -0.01737 -0.04723 -0.00538 -0.05259 2.93630 R6 2.03892 0.00714 0.01858 -0.00130 0.01728 2.05620 R7 2.04465 0.00511 0.01446 -0.00202 0.01244 2.05709 R8 2.89772 0.00746 0.00324 0.00679 0.00950 2.90723 R9 2.04150 0.00728 0.01793 -0.00110 0.01683 2.05833 R10 2.04524 0.00511 0.01457 -0.00142 0.01315 2.05839 R11 3.05243 0.00124 -0.03102 0.02432 -0.00657 3.04586 R12 2.04697 0.00446 0.01217 -0.00130 0.01087 2.05784 R13 2.05418 -0.00075 0.00078 -0.00025 0.00053 2.05471 R14 2.67613 0.00332 0.02745 -0.00960 0.01784 2.69397 R15 2.04691 0.00802 0.04081 -0.03514 0.00567 2.05258 R16 2.80197 -0.02766 -0.07391 0.01777 -0.05615 2.74583 R17 2.08508 -0.00767 -0.02028 -0.00168 -0.02196 2.06312 R18 2.04699 0.00540 0.01575 0.01052 0.02627 2.07326 R19 2.03597 0.01967 0.06415 -0.02336 0.04079 2.07675 R20 2.07687 -0.00495 -0.02071 -0.00014 -0.02084 2.05603 A1 1.79283 0.00630 0.03256 -0.00403 0.02826 1.82109 A2 1.99450 -0.00127 -0.02039 0.00975 -0.01108 1.98342 A3 1.92723 -0.00097 0.00417 -0.00703 -0.00236 1.92487 A4 1.95589 -0.00459 -0.00900 -0.00367 -0.01277 1.94311 A5 1.90387 -0.00077 0.00232 0.01063 0.01332 1.91718 A6 1.88742 0.00133 -0.00793 -0.00521 -0.01316 1.87426 A7 1.86512 -0.00023 -0.00410 -0.01124 -0.01485 1.85027 A8 1.89020 0.00401 0.03636 0.00068 0.03689 1.92709 A9 1.91691 0.00144 0.01347 0.00468 0.01774 1.93465 A10 1.97770 -0.00371 -0.02415 -0.00134 -0.02549 1.95221 A11 1.93808 -0.00129 -0.01414 0.00859 -0.00544 1.93264 A12 1.87521 0.00006 -0.00600 -0.00123 -0.00704 1.86817 A13 1.90872 -0.00669 -0.02918 0.00782 -0.02219 1.88653 A14 1.98927 -0.00189 -0.02948 0.00464 -0.02523 1.96404 A15 1.94435 0.00003 -0.01468 0.00089 -0.01340 1.93095 A16 1.85089 0.00612 0.05565 -0.00832 0.04769 1.89859 A17 1.87375 0.00413 0.03367 -0.00559 0.02875 1.90249 A18 1.89126 -0.00102 -0.01101 -0.00052 -0.01089 1.88037 A19 1.72487 0.00690 0.04583 -0.02072 0.02554 1.75042 A20 1.94781 -0.00169 0.00236 0.00248 0.00335 1.95116 A21 2.01674 -0.00251 -0.02253 0.00923 -0.01212 2.00462 A22 1.92027 -0.00192 -0.02963 0.03253 0.00311 1.92338 A23 1.94493 -0.00266 0.00549 -0.02088 -0.01608 1.92884 A24 1.90291 0.00195 -0.00006 -0.00217 -0.00195 1.90096 A25 1.83825 -0.00723 -0.02311 -0.02385 -0.04715 1.79111 A26 2.12912 -0.00328 -0.04852 -0.02747 -0.07098 2.05814 A27 1.92150 0.00372 0.03494 0.00629 0.04411 1.96561 A28 1.79236 0.00586 0.16151 -0.12776 0.02695 1.81931 A29 1.84950 -0.00085 -0.04873 0.04108 -0.01019 1.83931 A30 1.90799 0.00154 -0.06878 0.12180 0.05238 1.96038 A31 2.21955 -0.00591 -0.02234 -0.00483 -0.02813 2.19143 A32 1.97092 0.01445 0.08659 -0.00763 0.07789 2.04881 A33 2.09271 -0.00854 -0.06477 0.01247 -0.05314 2.03957 A34 1.99290 -0.00527 -0.03285 -0.04756 -0.08477 1.90813 A35 1.91070 -0.00982 -0.11522 0.07865 -0.03703 1.87367 A36 2.04620 -0.00904 -0.01818 -0.01872 -0.04195 2.00425 A37 1.79629 0.00558 0.00236 -0.02700 -0.02388 1.77241 A38 1.98253 0.00482 0.00517 -0.03110 -0.03348 1.94906 A39 1.68867 0.01873 0.17385 0.07964 0.25216 1.94084 D1 0.34556 0.00239 -0.00805 0.03589 0.02816 0.37372 D2 2.48185 0.00009 -0.01874 0.02811 0.00954 2.49139 D3 -1.75831 0.00327 0.00389 0.02963 0.03373 -1.72458 D4 2.46822 0.00030 -0.00880 0.03400 0.02525 2.49347 D5 -1.67868 -0.00200 -0.01949 0.02623 0.00663 -1.67205 D6 0.36435 0.00117 0.00313 0.02774 0.03082 0.39517 D7 -1.68273 0.00039 -0.03045 0.02882 -0.00148 -1.68421 D8 0.45356 -0.00191 -0.04113 0.02105 -0.02009 0.43346 D9 2.49658 0.00127 -0.01851 0.02256 0.00409 2.50067 D10 -0.66290 0.00060 0.03037 -0.05818 -0.02706 -0.68996 D11 -2.68909 0.00082 -0.13373 0.14804 0.01250 -2.67659 D12 1.32376 -0.00244 -0.02292 -0.02004 -0.04463 1.27913 D13 -2.81163 0.00060 0.03934 -0.06543 -0.02455 -2.83619 D14 1.44536 0.00083 -0.12476 0.14080 0.01500 1.46036 D15 -0.82497 -0.00244 -0.01395 -0.02729 -0.04213 -0.86710 D16 1.38208 0.00234 0.05329 -0.06367 -0.00884 1.37324 D17 -0.64411 0.00256 -0.11082 0.14256 0.03071 -0.61339 D18 -2.91444 -0.00070 -0.00000 -0.02553 -0.02641 -2.94086 D19 0.10289 0.00045 -0.00328 0.00406 0.00141 0.10430 D20 2.17089 0.00234 0.02831 0.00193 0.03034 2.20123 D21 -1.96557 -0.00042 -0.01765 0.00545 -0.01196 -1.97753 D22 -1.97761 -0.00217 -0.03120 0.01145 -0.01952 -1.99713 D23 0.09040 -0.00028 0.00040 0.00933 0.00941 0.09981 D24 2.23712 -0.00304 -0.04557 0.01284 -0.03289 2.20423 D25 2.19318 0.00132 0.00253 0.00769 0.01073 2.20391 D26 -2.02200 0.00322 0.03413 0.00557 0.03966 -1.98234 D27 0.12472 0.00046 -0.01184 0.00908 -0.00264 0.12208 D28 -0.48591 -0.00086 0.01367 -0.03801 -0.02480 -0.51071 D29 1.53401 -0.00010 0.00481 -0.01084 -0.00651 1.52750 D30 -2.56214 -0.00094 -0.01143 -0.00407 -0.01622 -2.57836 D31 -2.63820 0.00154 0.03325 -0.04303 -0.01003 -2.64823 D32 -0.61828 0.00230 0.02439 -0.01586 0.00827 -0.61001 D33 1.56876 0.00146 0.00815 -0.00910 -0.00144 1.56731 D34 1.62601 -0.00220 -0.00140 -0.03577 -0.03698 1.58903 D35 -2.63726 -0.00145 -0.01026 -0.00860 -0.01868 -2.65594 D36 -0.45022 -0.00228 -0.02650 -0.00184 -0.02839 -0.47861 D37 0.70444 0.00140 -0.02228 0.05231 0.03044 0.73487 D38 2.95009 -0.00295 0.00161 -0.05938 -0.05976 2.89033 D39 -1.33193 0.00088 -0.03097 0.03761 0.00623 -1.32570 D40 -1.33663 0.00062 -0.03573 0.04794 0.01269 -1.32393 D41 0.90903 -0.00373 -0.01184 -0.06376 -0.07750 0.83152 D42 2.91019 0.00010 -0.04442 0.03323 -0.01151 2.89868 D43 2.83371 0.00122 -0.01947 0.04244 0.02360 2.85731 D44 -1.20382 -0.00313 0.00442 -0.06925 -0.06660 -1.27041 D45 0.79734 0.00070 -0.02817 0.02773 -0.00060 0.79674 D46 -2.90358 -0.00274 -0.06529 0.02265 -0.04145 -2.94504 D47 0.23780 -0.00069 -0.03062 0.07807 0.05014 0.28793 D48 1.33069 0.00384 -0.13893 0.17461 0.03641 1.36710 D49 -1.81112 0.00590 -0.10426 0.23003 0.12800 -1.68312 D50 -0.62753 0.00146 -0.12494 0.14134 0.01224 -0.61529 D51 2.51385 0.00351 -0.09027 0.19676 0.10383 2.61768 D52 2.47343 -0.00078 0.00333 -0.11271 -0.10702 2.36641 D53 -1.80685 -0.00342 -0.07611 -0.12305 -0.20078 -2.00763 D54 0.09215 0.00853 0.05246 0.01859 0.06798 0.16013 D55 -0.66794 -0.00297 -0.03051 -0.17159 -0.19819 -0.86612 D56 1.33497 -0.00561 -0.10995 -0.18193 -0.29195 1.04302 D57 -3.04921 0.00635 0.01862 -0.04030 -0.02319 -3.07240 Item Value Threshold Converged? Maximum Force 0.027656 0.000450 NO RMS Force 0.006075 0.000300 NO Maximum Displacement 0.298108 0.001800 NO RMS Displacement 0.070232 0.001200 NO Predicted change in Energy=-2.839338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021568 -0.047432 -0.040022 2 6 0 -0.029072 -0.076063 1.503361 3 6 0 1.459830 0.002778 1.940771 4 6 0 2.316041 0.228228 0.682650 5 6 0 1.400666 -0.503984 -0.423632 6 6 0 1.931768 -0.057989 -1.669152 7 6 0 3.139762 -0.560561 -2.301187 8 1 0 2.950463 -0.721509 -3.369804 9 1 0 3.863806 0.265744 -2.327959 10 1 0 3.567768 -1.443699 -1.831471 11 1 0 1.437097 0.786813 -2.152411 12 1 0 1.554533 -1.567701 -0.266746 13 1 0 2.416947 1.286500 0.446600 14 1 0 3.305503 -0.221267 0.716603 15 1 0 1.646362 0.815043 2.642076 16 1 0 1.769218 -0.925863 2.418657 17 1 0 -0.611007 0.755491 1.895561 18 1 0 -0.491001 -0.990382 1.871621 19 1 0 -0.778061 -0.686438 -0.492180 20 1 0 -0.194535 0.967768 -0.400390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543667 0.000000 3 C 2.473985 1.553825 0.000000 4 C 2.462246 2.503141 1.538439 0.000000 5 C 1.542189 2.437328 2.418824 1.611801 0.000000 6 C 2.543560 3.729619 3.641148 2.400116 1.425588 7 C 3.920482 4.975021 4.597143 3.194368 2.559857 8 H 4.513844 5.748213 5.563162 4.210329 3.336033 9 H 4.519830 5.472691 4.906150 3.385373 3.207180 10 H 4.247609 5.092032 4.556918 3.268480 2.749801 11 H 2.699232 4.032229 4.167657 3.020286 2.157814 12 H 2.201526 2.804651 2.710812 2.169472 1.086178 13 H 2.821795 2.992713 2.190105 1.088964 2.235165 14 H 3.416446 3.429207 2.226048 1.087306 2.237961 15 H 3.274065 2.213102 1.089219 2.152248 3.346455 16 H 3.166016 2.189469 1.089253 2.155149 2.896967 17 H 2.176834 1.088095 2.203858 3.211973 3.318398 18 H 2.182637 1.088565 2.190181 3.283009 3.013831 19 H 1.088604 2.217144 3.376748 3.433702 2.187428 20 H 1.091061 2.177436 3.024758 2.832470 2.170544 6 7 8 9 10 6 C 0.000000 7 C 1.453030 0.000000 8 H 2.090505 1.097124 0.000000 9 H 2.066785 1.098971 1.701265 0.000000 10 H 2.150124 1.088005 1.808064 1.804532 0.000000 11 H 1.091756 2.176378 2.459137 2.488222 3.101282 12 H 2.094822 2.768796 3.506227 3.597619 2.552813 13 H 2.553323 3.388869 4.345305 3.291432 3.737377 14 H 2.757832 3.041323 4.132193 3.133407 2.838275 15 H 4.407985 5.344004 6.340691 5.469921 5.367153 16 H 4.182082 4.928364 5.911293 5.323307 4.643977 17 H 4.453609 5.780394 6.526075 6.172676 6.015760 18 H 4.390472 5.547929 6.276026 6.178889 5.512893 19 H 3.020495 4.317140 4.709972 5.081700 4.610138 20 H 2.680131 4.131145 4.643499 4.547361 4.692344 11 12 13 14 15 11 H 0.000000 12 H 3.018818 0.000000 13 H 2.822172 3.065793 0.000000 14 H 3.569091 2.417800 1.770818 0.000000 15 H 4.799135 3.761269 2.374066 2.744838 0.000000 16 H 4.892671 2.769375 3.033664 2.398670 1.759479 17 H 4.536716 3.842181 3.398524 4.205122 2.378350 18 H 4.803001 3.014983 3.958667 4.042159 2.901979 19 H 3.135883 2.503685 3.870643 4.284045 4.237433 20 H 2.400947 3.083132 2.763842 3.861573 3.559329 16 17 18 19 20 16 H 0.000000 17 H 2.960752 0.000000 18 H 2.326370 1.750157 0.000000 19 H 3.875426 2.794347 2.400488 0.000000 20 H 3.922906 2.343053 3.014014 1.756510 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812765 -1.267910 -0.086753 2 6 0 -2.116565 -0.462493 0.098493 3 6 0 -1.704504 1.035174 0.058857 4 6 0 -0.209527 1.110071 -0.296426 5 6 0 0.304001 -0.286486 0.323106 6 6 0 1.596817 -0.469623 -0.249072 7 6 0 2.813866 0.196812 0.182150 8 1 0 3.629583 -0.535002 0.234457 9 1 0 3.146872 0.838776 -0.645332 10 1 0 2.721907 0.762779 1.106800 11 1 0 1.668296 -1.101226 -1.136709 12 1 0 0.346827 -0.127067 1.396668 13 1 0 -0.050215 1.124817 -1.373572 14 1 0 0.325190 1.944704 0.150452 15 1 0 -2.269151 1.604032 -0.678687 16 1 0 -1.862134 1.502509 1.030053 17 1 0 -2.828847 -0.707509 -0.686728 18 1 0 -2.591226 -0.706592 1.047222 19 1 0 -0.775322 -2.180291 0.505884 20 1 0 -0.689721 -1.553205 -1.132641 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6245869 1.6992278 1.4165647 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 312.3032687872 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 -0.812765 -1.267910 -0.086753 2 C 2 1.9255 1.100 -2.116565 -0.462493 0.098493 3 C 3 1.9255 1.100 -1.704504 1.035174 0.058857 4 C 4 1.9255 1.100 -0.209527 1.110071 -0.296426 5 C 5 1.9255 1.100 0.304001 -0.286486 0.323106 6 C 6 1.9255 1.100 1.596817 -0.469623 -0.249072 7 C 7 1.9255 1.100 2.813866 0.196812 0.182150 8 H 8 1.4430 1.100 3.629583 -0.535002 0.234457 9 H 9 1.4430 1.100 3.146872 0.838776 -0.645332 10 H 10 1.4430 1.100 2.721907 0.762779 1.106800 11 H 11 1.4430 1.100 1.668296 -1.101226 -1.136709 12 H 12 1.4430 1.100 0.346827 -0.127067 1.396668 13 H 13 1.4430 1.100 -0.050215 1.124817 -1.373572 14 H 14 1.4430 1.100 0.325190 1.944704 0.150452 15 H 15 1.4430 1.100 -2.269151 1.604032 -0.678687 16 H 16 1.4430 1.100 -1.862134 1.502509 1.030053 17 H 17 1.4430 1.100 -2.828847 -0.707509 -0.686728 18 H 18 1.4430 1.100 -2.591226 -0.706592 1.047222 19 H 19 1.4430 1.100 -0.775322 -2.180291 0.505884 20 H 20 1.4430 1.100 -0.689721 -1.553205 -1.132641 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.49D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999882 -0.011239 0.000757 0.010404 Ang= -1.76 deg. B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999905 -0.000743 0.001373 -0.013724 Ang= -1.58 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= 6229443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1430. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1413 269. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1430. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1402 293. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.428683021 A.U. after 11 cycles NFock= 11 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 0.004498494 -0.002307140 0.000376435 2 6 0.002194561 0.001182394 -0.000339654 3 6 -0.002404513 0.000444263 0.001194683 4 6 0.001492451 0.001448561 -0.000976379 5 6 -0.011332312 0.002972993 -0.006769154 6 6 0.005890705 -0.000579829 0.001556157 7 6 -0.005092417 -0.002181728 0.001246874 8 1 -0.001966591 -0.001024512 -0.000899658 9 1 0.001256321 0.002202161 0.001330936 10 1 -0.000428465 0.001287118 -0.000443491 11 1 0.002885157 0.000730424 0.001219350 12 1 0.003200780 -0.003945149 0.000445257 13 1 -0.000653526 0.000762109 -0.000205897 14 1 -0.000326042 -0.000066539 0.000699665 15 1 -0.000261965 0.000719200 0.000991741 16 1 0.000189302 -0.000873478 -0.000024100 17 1 -0.000458643 0.000782815 0.000691689 18 1 0.000548010 -0.001087153 0.000686666 19 1 -0.000364524 -0.001085079 0.000260916 20 1 0.001133216 0.000618569 -0.001042037 ------------------------------------------------------------------- Cartesian Forces: Max 0.011332312 RMS 0.002453648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005833745 RMS 0.001249784 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -3.31D-03 DEPred=-2.84D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 1.7947D+00 2.0201D+00 Trust test= 1.17D+00 RLast= 6.73D-01 DXMaxT set to 1.79D+00 ITU= 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00292 0.00360 0.00519 0.01573 Eigenvalues --- 0.02045 0.02311 0.02515 0.03546 0.04077 Eigenvalues --- 0.04446 0.04871 0.05149 0.05209 0.05353 Eigenvalues --- 0.05517 0.05703 0.05970 0.06468 0.06846 Eigenvalues --- 0.06990 0.07324 0.07761 0.08300 0.09384 Eigenvalues --- 0.11063 0.11484 0.15064 0.16000 0.16089 Eigenvalues --- 0.16571 0.19705 0.19935 0.21424 0.25238 Eigenvalues --- 0.26962 0.27209 0.28405 0.28644 0.29136 Eigenvalues --- 0.31248 0.31798 0.31912 0.31925 0.31939 Eigenvalues --- 0.31943 0.31957 0.31974 0.31988 0.32172 Eigenvalues --- 0.32453 0.33847 0.34827 0.42988 RFO step: Lambda=-2.95330067D-03 EMin= 9.38249939D-04 Quartic linear search produced a step of 0.44732. Iteration 1 RMS(Cart)= 0.08993611 RMS(Int)= 0.02163802 Iteration 2 RMS(Cart)= 0.03801552 RMS(Int)= 0.00238181 Iteration 3 RMS(Cart)= 0.00134368 RMS(Int)= 0.00215131 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00215131 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00215131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91711 0.00117 -0.00076 -0.00192 -0.00378 2.91333 R2 2.91431 -0.00477 0.01151 -0.00079 0.01207 2.92638 R3 2.05716 0.00078 -0.00140 0.00064 -0.00076 2.05641 R4 2.06181 0.00075 -0.00173 -0.00034 -0.00206 2.05974 R5 2.93630 -0.00239 0.00022 -0.00266 -0.00393 2.93237 R6 2.05620 0.00109 -0.00161 0.00000 -0.00161 2.05459 R7 2.05709 0.00091 -0.00171 -0.00009 -0.00180 2.05529 R8 2.90723 0.00164 0.00262 0.00425 0.00721 2.91444 R9 2.05833 0.00112 -0.00149 0.00052 -0.00097 2.05736 R10 2.05839 0.00080 -0.00144 -0.00041 -0.00185 2.05654 R11 3.04586 0.00221 0.01266 0.03464 0.04815 3.09402 R12 2.05784 0.00072 -0.00126 -0.00050 -0.00175 2.05609 R13 2.05471 -0.00024 -0.00015 -0.00040 -0.00056 2.05415 R14 2.69397 -0.00240 -0.00582 -0.01910 -0.02492 2.66905 R15 2.05258 0.00438 -0.01798 -0.00482 -0.02281 2.02977 R16 2.74583 -0.00583 0.01205 -0.00045 0.01160 2.75743 R17 2.06312 -0.00127 0.00037 0.00045 0.00083 2.06395 R18 2.07326 0.00137 0.00383 0.00741 0.01124 2.08451 R19 2.07675 0.00245 -0.01401 -0.00837 -0.02238 2.05437 R20 2.05603 -0.00141 0.00109 -0.00262 -0.00153 2.05450 A1 1.82109 0.00150 -0.00373 0.00257 0.00107 1.82216 A2 1.98342 -0.00008 0.00530 0.00421 0.00961 1.99303 A3 1.92487 -0.00042 -0.00316 0.00012 -0.00438 1.92048 A4 1.94311 -0.00089 -0.00119 -0.00486 -0.00728 1.93584 A5 1.91718 -0.00080 0.00479 -0.00528 -0.00064 1.91654 A6 1.87426 0.00063 -0.00190 0.00276 0.00126 1.87552 A7 1.85027 0.00027 -0.00458 0.00063 -0.00548 1.84479 A8 1.92709 0.00038 -0.00178 -0.00148 -0.00284 1.92425 A9 1.93465 0.00000 0.00117 0.00143 0.00312 1.93777 A10 1.95221 -0.00064 0.00074 -0.00021 0.00046 1.95266 A11 1.93264 -0.00022 0.00468 -0.00254 0.00306 1.93570 A12 1.86817 0.00019 -0.00013 0.00212 0.00172 1.86989 A13 1.88653 -0.00116 0.00475 0.00619 0.01091 1.89744 A14 1.96404 0.00013 0.00353 0.00331 0.00698 1.97102 A15 1.93095 0.00023 0.00138 0.00149 0.00289 1.93384 A16 1.89859 0.00064 -0.00665 -0.00654 -0.01321 1.88538 A17 1.90249 0.00029 -0.00407 -0.00869 -0.01287 1.88962 A18 1.88037 -0.00010 0.00067 0.00356 0.00401 1.88438 A19 1.75042 0.00063 -0.01162 -0.00975 -0.02007 1.73035 A20 1.95116 -0.00005 0.00031 0.00018 0.00131 1.95246 A21 2.00462 -0.00076 0.00591 0.00295 0.00695 2.01157 A22 1.92338 -0.00057 0.01629 0.00924 0.02513 1.94851 A23 1.92884 0.00031 -0.00995 -0.00683 -0.01708 1.91176 A24 1.90096 0.00042 -0.00084 0.00360 0.00310 1.90406 A25 1.79111 -0.00111 -0.00947 -0.00538 -0.01861 1.77250 A26 2.05814 0.00215 -0.00736 0.01913 -0.00265 2.05549 A27 1.96561 0.00021 0.00216 0.00798 0.00749 1.97309 A28 1.81931 -0.00139 -0.06915 -0.08478 -0.15473 1.66458 A29 1.83931 0.00059 0.01994 0.00851 0.03308 1.87239 A30 1.96038 -0.00081 0.05801 0.03776 0.09653 2.05691 A31 2.19143 0.00078 -0.00135 0.01042 0.00877 2.20020 A32 2.04881 0.00058 -0.00869 -0.01176 -0.02072 2.02809 A33 2.03957 -0.00134 0.00879 0.00074 0.00918 2.04875 A34 1.90813 -0.00185 -0.02140 -0.02924 -0.05145 1.85668 A35 1.87367 -0.00125 0.04137 0.02735 0.06721 1.94088 A36 2.00425 0.00040 -0.00963 0.01481 0.00185 2.00610 A37 1.77241 0.00201 -0.01187 -0.01325 -0.02351 1.74890 A38 1.94906 0.00053 -0.01757 -0.01042 -0.03061 1.91844 A39 1.94084 0.00025 0.02538 0.00841 0.03057 1.97141 D1 0.37372 0.00049 0.01664 0.00920 0.02671 0.40044 D2 2.49139 0.00010 0.01369 0.00850 0.02236 2.51375 D3 -1.72458 0.00059 0.01313 0.01109 0.02465 -1.69993 D4 2.49347 0.00035 0.01572 0.00734 0.02394 2.51741 D5 -1.67205 -0.00004 0.01276 0.00663 0.01959 -1.65246 D6 0.39517 0.00045 0.01221 0.00923 0.02187 0.41704 D7 -1.68421 0.00081 0.01465 0.01389 0.02899 -1.65522 D8 0.43346 0.00041 0.01169 0.01319 0.02464 0.45810 D9 2.50067 0.00090 0.01114 0.01578 0.02692 2.52760 D10 -0.68996 0.00028 -0.02737 -0.00729 -0.03422 -0.72418 D11 -2.67659 0.00171 0.07283 0.09139 0.16420 -2.51239 D12 1.27913 0.00044 -0.00844 0.00299 -0.00291 1.27622 D13 -2.83619 -0.00007 -0.03076 -0.01130 -0.04244 -2.87863 D14 1.46036 0.00137 0.06944 0.08738 0.15597 1.61634 D15 -0.86710 0.00010 -0.01183 -0.00102 -0.01114 -0.87824 D16 1.37324 0.00022 -0.03075 -0.00829 -0.03906 1.33418 D17 -0.61339 0.00165 0.06946 0.09039 0.15936 -0.45404 D18 -2.94086 0.00038 -0.01181 0.00199 -0.00776 -2.94861 D19 0.10430 0.00013 0.00228 -0.00087 0.00107 0.10537 D20 2.20123 0.00023 -0.00066 -0.00284 -0.00372 2.19752 D21 -1.97753 0.00036 0.00353 0.00504 0.00835 -1.96918 D22 -1.99713 -0.00014 0.00695 0.00065 0.00772 -1.98941 D23 0.09981 -0.00004 0.00401 -0.00132 0.00294 0.10274 D24 2.20423 0.00008 0.00820 0.00656 0.01500 2.21923 D25 2.20391 0.00018 0.00353 -0.00018 0.00318 2.20709 D26 -1.98234 0.00028 0.00058 -0.00214 -0.00160 -1.98395 D27 0.12208 0.00041 0.00477 0.00573 0.01046 0.13254 D28 -0.51071 0.00032 -0.01797 -0.00021 -0.01833 -0.52904 D29 1.52750 -0.00002 -0.00533 0.00524 0.00024 1.52775 D30 -2.57836 -0.00010 -0.00151 0.01268 0.01130 -2.56706 D31 -2.64823 0.00049 -0.02120 -0.00407 -0.02544 -2.67366 D32 -0.61001 0.00015 -0.00857 0.00137 -0.00686 -0.61687 D33 1.56731 0.00007 -0.00474 0.00882 0.00419 1.57151 D34 1.58903 0.00008 -0.01584 0.00020 -0.01596 1.57307 D35 -2.65594 -0.00026 -0.00320 0.00565 0.00262 -2.65332 D36 -0.47861 -0.00034 0.00062 0.01310 0.01367 -0.46495 D37 0.73487 -0.00017 0.02482 0.00233 0.02532 0.76020 D38 2.89033 0.00112 -0.02754 -0.01568 -0.03930 2.85103 D39 -1.32570 -0.00016 0.01836 -0.00763 0.01201 -1.31369 D40 -1.32393 -0.00021 0.02364 0.00343 0.02436 -1.29957 D41 0.83152 0.00108 -0.02872 -0.01458 -0.04026 0.79126 D42 2.89868 -0.00020 0.01719 -0.00654 0.01105 2.90973 D43 2.85731 -0.00056 0.02035 -0.00266 0.01542 2.87273 D44 -1.27041 0.00073 -0.03201 -0.02067 -0.04921 -1.31962 D45 0.79674 -0.00055 0.01389 -0.01262 0.00210 0.79884 D46 -2.94504 0.00086 0.01428 0.16412 0.17954 -2.76550 D47 0.28793 0.00066 0.03782 0.17233 0.21080 0.49873 D48 1.36710 0.00212 0.08614 0.21911 0.29918 1.66628 D49 -1.68312 0.00192 0.10968 0.22732 0.33044 -1.35268 D50 -0.61529 0.00257 0.06830 0.23927 0.31323 -0.30206 D51 2.61768 0.00237 0.09183 0.24748 0.34449 2.96217 D52 2.36641 -0.00079 -0.04955 -0.06864 -0.11623 2.25018 D53 -2.00763 0.00009 -0.05154 -0.08404 -0.13718 -2.14481 D54 0.16013 -0.00027 0.00403 -0.04173 -0.03737 0.12277 D55 -0.86612 -0.00050 -0.07331 -0.07740 -0.14922 -1.01535 D56 1.04302 0.00038 -0.07531 -0.09280 -0.17017 0.87285 D57 -3.07240 0.00002 -0.01974 -0.05049 -0.07035 3.14043 Item Value Threshold Converged? Maximum Force 0.005834 0.000450 NO RMS Force 0.001250 0.000300 NO Maximum Displacement 0.617744 0.001800 NO RMS Displacement 0.120098 0.001200 NO Predicted change in Energy=-3.106393D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024387 -0.120174 -0.053969 2 6 0 -0.043781 -0.095660 1.487383 3 6 0 1.437886 0.053614 1.923609 4 6 0 2.304582 0.269408 0.666304 5 6 0 1.411019 -0.576401 -0.413903 6 6 0 2.014487 -0.008964 -1.557894 7 6 0 3.121401 -0.580261 -2.317849 8 1 0 2.805425 -0.581154 -3.374697 9 1 0 3.960720 0.108826 -2.368352 10 1 0 3.413924 -1.583473 -2.017867 11 1 0 1.688485 0.998502 -1.825515 12 1 0 1.581399 -1.619366 -0.221798 13 1 0 2.371360 1.321149 0.395744 14 1 0 3.306506 -0.149220 0.716242 15 1 0 1.600054 0.896539 2.593281 16 1 0 1.785153 -0.846630 2.426904 17 1 0 -0.655935 0.729520 1.842970 18 1 0 -0.475696 -1.010435 1.886804 19 1 0 -0.765249 -0.781556 -0.498810 20 1 0 -0.202835 0.881214 -0.445644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541668 0.000000 3 C 2.465615 1.551745 0.000000 4 C 2.468737 2.514409 1.542253 0.000000 5 C 1.548575 2.441810 2.421074 1.637283 0.000000 6 C 2.535975 3.676642 3.529482 2.260244 1.412401 7 C 3.902924 4.973228 4.607167 3.208473 2.559382 8 H 4.387205 5.656279 5.508642 4.159806 3.272719 9 H 4.614097 5.562781 4.978822 3.460884 3.284872 10 H 4.221389 5.143548 4.703192 3.445081 2.756542 11 H 2.706241 3.895283 3.874473 2.668392 2.133063 12 H 2.203246 2.807879 2.724376 2.208887 1.074109 13 H 2.831830 3.005317 2.193715 1.088036 2.275628 14 H 3.418905 3.438305 2.233968 1.087011 2.247795 15 H 3.268096 2.215776 1.088707 2.145436 3.353870 16 H 3.155456 2.188985 1.088274 2.148269 2.878052 17 H 2.172374 1.087243 2.201689 3.218836 3.327341 18 H 2.182394 1.087612 2.189829 3.295082 3.006880 19 H 1.088203 2.221695 3.379263 3.447590 2.187564 20 H 1.089968 2.171675 2.998373 2.810316 2.174896 6 7 8 9 10 6 C 0.000000 7 C 1.459167 0.000000 8 H 2.062463 1.103073 0.000000 9 H 2.111525 1.087128 1.680330 0.000000 10 H 2.156172 1.087195 1.793293 1.812650 0.000000 11 H 1.092193 2.188180 2.478474 2.499849 3.111388 12 H 2.136847 2.800853 3.537922 3.640812 2.566184 13 H 2.390243 3.397280 4.245397 3.411162 3.917817 14 H 2.619290 3.070141 4.144084 3.163748 3.089332 15 H 4.268952 5.349265 6.265242 5.550770 5.541054 16 H 4.078345 4.936516 5.896609 5.351679 4.790806 17 H 4.386615 5.770287 6.397103 6.279649 6.067928 18 H 4.366910 5.550069 6.215579 6.248271 5.541117 19 H 3.073352 4.295983 4.589182 5.159724 4.518417 20 H 2.635533 4.085536 4.446065 4.650653 4.650539 11 12 13 14 15 11 H 0.000000 12 H 3.071906 0.000000 13 H 2.346149 3.106771 0.000000 14 H 3.224249 2.453006 1.771779 0.000000 15 H 4.420857 3.775553 2.367356 2.743878 0.000000 16 H 4.636478 2.766633 3.027956 2.393169 1.760847 17 H 4.361931 3.845282 3.407199 4.212200 2.383348 18 H 4.743503 3.008096 3.970551 4.051784 2.905925 19 H 3.309012 2.507073 3.880710 4.295973 4.239303 20 H 2.344118 3.080016 2.743712 3.837609 3.533512 16 17 18 19 20 16 H 0.000000 17 H 2.963804 0.000000 18 H 2.330231 1.749814 0.000000 19 H 3.881827 2.789127 2.413997 0.000000 20 H 3.897316 2.337962 3.015477 1.756115 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.811867 -1.269455 -0.109115 2 6 0 -2.113624 -0.466551 0.084577 3 6 0 -1.690630 1.026423 0.080560 4 6 0 -0.189869 1.114638 -0.263649 5 6 0 0.306514 -0.311280 0.369641 6 6 0 1.538471 -0.340803 -0.320494 7 6 0 2.824122 0.115696 0.197078 8 1 0 3.537186 -0.709249 0.030421 9 1 0 3.258158 0.878100 -0.444949 10 1 0 2.821836 0.396821 1.247295 11 1 0 1.495205 -0.632372 -1.372160 12 1 0 0.331976 -0.194682 1.437098 13 1 0 -0.022256 1.156636 -1.337876 14 1 0 0.347918 1.930621 0.212323 15 1 0 -2.238947 1.620701 -0.648456 16 1 0 -1.842625 1.473806 1.060911 17 1 0 -2.816412 -0.690699 -0.714137 18 1 0 -2.598811 -0.729968 1.021650 19 1 0 -0.780891 -2.208108 0.440574 20 1 0 -0.671041 -1.503608 -1.164279 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6783963 1.7050106 1.4361522 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 313.1614300268 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 -0.811867 -1.269455 -0.109115 2 C 2 1.9255 1.100 -2.113624 -0.466551 0.084577 3 C 3 1.9255 1.100 -1.690630 1.026423 0.080560 4 C 4 1.9255 1.100 -0.189869 1.114638 -0.263649 5 C 5 1.9255 1.100 0.306514 -0.311280 0.369641 6 C 6 1.9255 1.100 1.538471 -0.340803 -0.320494 7 C 7 1.9255 1.100 2.824122 0.115696 0.197078 8 H 8 1.4430 1.100 3.537186 -0.709249 0.030421 9 H 9 1.4430 1.100 3.258158 0.878100 -0.444949 10 H 10 1.4430 1.100 2.821836 0.396821 1.247295 11 H 11 1.4430 1.100 1.495205 -0.632372 -1.372160 12 H 12 1.4430 1.100 0.331976 -0.194682 1.437098 13 H 13 1.4430 1.100 -0.022256 1.156636 -1.337876 14 H 14 1.4430 1.100 0.347918 1.930621 0.212323 15 H 15 1.4430 1.100 -2.238947 1.620701 -0.648456 16 H 16 1.4430 1.100 -1.842625 1.473806 1.060911 17 H 17 1.4430 1.100 -2.816412 -0.690699 -0.714137 18 H 18 1.4430 1.100 -2.598811 -0.729968 1.021650 19 H 19 1.4430 1.100 -0.780891 -2.208108 0.440574 20 H 20 1.4430 1.100 -0.671041 -1.503608 -1.164279 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.24D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999581 -0.028632 -0.001415 0.003931 Ang= -3.32 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= 6100428. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 784. Iteration 1 A*A^-1 deviation from orthogonality is 3.47D-15 for 1302 366. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.86D-15 for 1053 957. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.429991457 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.007205045 -0.002030115 0.001434257 2 6 0.003524232 0.001904683 -0.000423387 3 6 -0.002627689 -0.000241533 0.002505580 4 6 0.001355624 -0.003358050 -0.002629147 5 6 -0.016574640 0.016277987 -0.004915916 6 6 0.009720314 -0.003122185 0.000676821 7 6 -0.008990951 -0.001503111 -0.004010112 8 1 -0.003159618 -0.001963002 0.000434312 9 1 0.005244534 0.004207995 0.004090217 10 1 0.000379990 0.001728325 0.001375461 11 1 0.000320660 -0.003481779 -0.001784940 12 1 0.004931699 -0.008853113 -0.002103721 13 1 -0.000957093 0.001122808 0.000150430 14 1 -0.000315719 0.000371629 0.002338539 15 1 -0.000522056 0.000803806 0.001512702 16 1 -0.000031514 -0.000922645 0.000801727 17 1 -0.000788579 0.001173365 0.001013914 18 1 0.000598801 -0.001647280 0.000961728 19 1 -0.000133259 -0.001479106 0.000131827 20 1 0.000820218 0.001011320 -0.001560291 ------------------------------------------------------------------- Cartesian Forces: Max 0.016574640 RMS 0.004291122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009001927 RMS 0.001981108 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.31D-03 DEPred=-3.11D-03 R= 4.21D-01 Trust test= 4.21D-01 RLast= 8.54D-01 DXMaxT set to 1.79D+00 ITU= 0 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.00299 0.00529 0.00978 0.01621 Eigenvalues --- 0.01992 0.02188 0.02487 0.03493 0.04058 Eigenvalues --- 0.04520 0.04864 0.05138 0.05163 0.05274 Eigenvalues --- 0.05346 0.05694 0.06167 0.06366 0.06982 Eigenvalues --- 0.07286 0.07335 0.07839 0.08243 0.09341 Eigenvalues --- 0.10755 0.11335 0.14562 0.15688 0.16024 Eigenvalues --- 0.16212 0.18996 0.19831 0.21133 0.24814 Eigenvalues --- 0.26722 0.27160 0.28331 0.28596 0.29129 Eigenvalues --- 0.30894 0.31798 0.31909 0.31919 0.31928 Eigenvalues --- 0.31942 0.31957 0.31974 0.31992 0.32012 Eigenvalues --- 0.32220 0.33292 0.34717 0.37292 RFO step: Lambda=-1.96472237D-03 EMin= 2.04876522D-03 Quartic linear search produced a step of -0.27986. Iteration 1 RMS(Cart)= 0.04292755 RMS(Int)= 0.00206692 Iteration 2 RMS(Cart)= 0.00214752 RMS(Int)= 0.00029890 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00029888 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91333 0.00211 0.00106 0.00373 0.00495 2.91828 R2 2.92638 -0.00654 -0.00338 -0.01612 -0.01963 2.90675 R3 2.05641 0.00094 0.00021 0.00127 0.00148 2.05789 R4 2.05974 0.00135 0.00058 0.00158 0.00216 2.06190 R5 2.93237 -0.00393 0.00110 -0.00972 -0.00852 2.92386 R6 2.05459 0.00166 0.00045 0.00216 0.00261 2.05720 R7 2.05529 0.00151 0.00050 0.00194 0.00245 2.05774 R8 2.91444 0.00288 -0.00202 0.00591 0.00376 2.91820 R9 2.05736 0.00147 0.00027 0.00190 0.00217 2.05953 R10 2.05654 0.00113 0.00052 0.00107 0.00159 2.05813 R11 3.09402 0.00251 -0.01348 0.01945 0.00597 3.09999 R12 2.05609 0.00099 0.00049 0.00053 0.00102 2.05711 R13 2.05415 -0.00033 0.00016 -0.00176 -0.00160 2.05255 R14 2.66905 -0.00076 0.00697 -0.01247 -0.00549 2.66356 R15 2.02977 0.00900 0.00638 0.01739 0.02377 2.05354 R16 2.75743 -0.00691 -0.00325 -0.01919 -0.02243 2.73499 R17 2.06395 -0.00286 -0.00023 -0.00554 -0.00577 2.05818 R18 2.08451 0.00049 -0.00315 0.00287 -0.00027 2.08423 R19 2.05437 0.00654 0.00626 0.01193 0.01819 2.07257 R20 2.05450 -0.00112 0.00043 -0.00511 -0.00468 2.04982 A1 1.82216 0.00263 -0.00030 0.01078 0.01030 1.83246 A2 1.99303 -0.00078 -0.00269 -0.00520 -0.00798 1.98505 A3 1.92048 -0.00010 0.00123 0.00655 0.00803 1.92851 A4 1.93584 -0.00142 0.00204 -0.00603 -0.00380 1.93203 A5 1.91654 -0.00119 0.00018 -0.01009 -0.01003 1.90651 A6 1.87552 0.00079 -0.00035 0.00352 0.00312 1.87864 A7 1.84479 0.00090 0.00153 0.00386 0.00555 1.85034 A8 1.92425 0.00025 0.00080 0.00310 0.00379 1.92803 A9 1.93777 -0.00012 -0.00087 -0.00139 -0.00229 1.93549 A10 1.95266 -0.00060 -0.00013 0.00321 0.00311 1.95577 A11 1.93570 -0.00079 -0.00086 -0.01052 -0.01153 1.92417 A12 1.86989 0.00034 -0.00048 0.00170 0.00125 1.87114 A13 1.89744 -0.00276 -0.00305 -0.00565 -0.00882 1.88863 A14 1.97102 0.00023 -0.00195 0.00083 -0.00113 1.96990 A15 1.93384 0.00056 -0.00081 0.00029 -0.00046 1.93338 A16 1.88538 0.00145 0.00370 0.00447 0.00823 1.89361 A17 1.88962 0.00115 0.00360 -0.00041 0.00319 1.89281 A18 1.88438 -0.00054 -0.00112 0.00058 -0.00054 1.88384 A19 1.73035 0.00237 0.00562 0.00636 0.01191 1.74225 A20 1.95246 -0.00082 -0.00037 -0.00741 -0.00795 1.94451 A21 2.01157 -0.00197 -0.00194 -0.00993 -0.01175 1.99982 A22 1.94851 -0.00109 -0.00703 -0.00247 -0.00940 1.93912 A23 1.91176 0.00070 0.00478 0.00982 0.01466 1.92642 A24 1.90406 0.00086 -0.00087 0.00405 0.00309 1.90715 A25 1.77250 -0.00236 0.00521 -0.00723 -0.00193 1.77057 A26 2.05549 0.00290 0.00074 0.02167 0.02455 2.08004 A27 1.97309 0.00159 -0.00210 0.01665 0.01513 1.98822 A28 1.66458 0.00251 0.04330 -0.00767 0.03537 1.69995 A29 1.87239 -0.00052 -0.00926 -0.00482 -0.01454 1.85785 A30 2.05691 -0.00422 -0.02702 -0.02523 -0.05192 2.00498 A31 2.20020 0.00069 -0.00246 0.00830 0.00563 2.20583 A32 2.02809 0.00134 0.00580 0.00296 0.00855 2.03664 A33 2.04875 -0.00189 -0.00257 -0.00780 -0.01060 2.03815 A34 1.85668 -0.00167 0.01440 -0.01134 0.00312 1.85980 A35 1.94088 -0.00290 -0.01881 -0.00875 -0.02745 1.91343 A36 2.00610 -0.00070 -0.00052 0.00348 0.00329 2.00939 A37 1.74890 0.00459 0.00658 0.02079 0.02714 1.77604 A38 1.91844 0.00115 0.00857 0.00387 0.01271 1.93115 A39 1.97141 0.00023 -0.00856 -0.00588 -0.01413 1.95728 D1 0.40044 0.00029 -0.00748 -0.00540 -0.01304 0.38739 D2 2.51375 0.00025 -0.00626 0.00247 -0.00382 2.50994 D3 -1.69993 0.00075 -0.00690 0.00568 -0.00128 -1.70121 D4 2.51741 -0.00012 -0.00670 -0.00849 -0.01536 2.50206 D5 -1.65246 -0.00016 -0.00548 -0.00062 -0.00613 -1.65858 D6 0.41704 0.00035 -0.00612 0.00260 -0.00359 0.41345 D7 -1.65522 0.00029 -0.00811 -0.00267 -0.01093 -1.66614 D8 0.45810 0.00025 -0.00690 0.00520 -0.00170 0.45640 D9 2.52760 0.00075 -0.00754 0.00842 0.00084 2.52844 D10 -0.72418 0.00137 0.00958 0.01200 0.02147 -0.70270 D11 -2.51239 -0.00115 -0.04595 0.01819 -0.02782 -2.54021 D12 1.27622 0.00010 0.00082 0.00932 0.00973 1.28595 D13 -2.87863 0.00146 0.01188 0.01489 0.02681 -2.85182 D14 1.61634 -0.00106 -0.04365 0.02109 -0.02249 1.59385 D15 -0.87824 0.00019 0.00312 0.01221 0.01507 -0.86317 D16 1.33418 0.00211 0.01093 0.02065 0.03155 1.36573 D17 -0.45404 -0.00041 -0.04460 0.02684 -0.01775 -0.47178 D18 -2.94861 0.00084 0.00217 0.01797 0.01981 -2.92881 D19 0.10537 0.00027 -0.00030 0.00566 0.00536 0.11073 D20 2.19752 0.00037 0.00104 0.00795 0.00899 2.20650 D21 -1.96918 0.00024 -0.00234 0.00949 0.00717 -1.96202 D22 -1.98941 -0.00026 -0.00216 -0.00230 -0.00452 -1.99392 D23 0.10274 -0.00016 -0.00082 -0.00002 -0.00089 0.10185 D24 2.21923 -0.00029 -0.00420 0.00153 -0.00271 2.21652 D25 2.20709 0.00025 -0.00089 0.00054 -0.00037 2.20673 D26 -1.98395 0.00034 0.00045 0.00283 0.00326 -1.98069 D27 0.13254 0.00021 -0.00293 0.00437 0.00144 0.13398 D28 -0.52904 0.00048 0.00513 0.00187 0.00694 -0.52211 D29 1.52775 0.00018 -0.00007 -0.00045 -0.00061 1.52713 D30 -2.56706 -0.00096 -0.00316 -0.00946 -0.01263 -2.57969 D31 -2.67366 0.00098 0.00712 0.00155 0.00864 -2.66502 D32 -0.61687 0.00068 0.00192 -0.00077 0.00109 -0.61578 D33 1.57151 -0.00046 -0.00117 -0.00978 -0.01092 1.56059 D34 1.57307 0.00023 0.00447 -0.00131 0.00313 1.57620 D35 -2.65332 -0.00007 -0.00073 -0.00363 -0.00442 -2.65774 D36 -0.46495 -0.00121 -0.00383 -0.01264 -0.01643 -0.48138 D37 0.76020 -0.00070 -0.00709 -0.00791 -0.01477 0.74542 D38 2.85103 0.00253 0.01100 0.01089 0.02130 2.87233 D39 -1.31369 -0.00116 -0.00336 -0.02128 -0.02498 -1.33867 D40 -1.29957 -0.00060 -0.00682 -0.00186 -0.00827 -1.30784 D41 0.79126 0.00263 0.01127 0.01694 0.02780 0.81906 D42 2.90973 -0.00107 -0.00309 -0.01522 -0.01848 2.89125 D43 2.87273 -0.00144 -0.00431 -0.01198 -0.01589 2.85684 D44 -1.31962 0.00178 0.01377 0.00681 0.02018 -1.29944 D45 0.79884 -0.00191 -0.00059 -0.02535 -0.02609 0.77275 D46 -2.76550 -0.00046 -0.05025 0.04699 -0.00288 -2.76837 D47 0.49873 -0.00161 -0.05899 0.01307 -0.04570 0.45303 D48 1.66628 0.00011 -0.08373 0.05435 -0.02876 1.63752 D49 -1.35268 -0.00105 -0.09248 0.02043 -0.07158 -1.42425 D50 -0.30206 0.00055 -0.08766 0.07289 -0.01554 -0.31760 D51 2.96217 -0.00060 -0.09641 0.03897 -0.05836 2.90381 D52 2.25018 -0.00222 0.03253 -0.13130 -0.09891 2.15127 D53 -2.14481 0.00099 0.03839 -0.11677 -0.07810 -2.22291 D54 0.12277 -0.00201 0.01046 -0.13015 -0.11963 0.00314 D55 -1.01535 -0.00084 0.04176 -0.09634 -0.05486 -1.07020 D56 0.87285 0.00236 0.04762 -0.08181 -0.03405 0.83881 D57 3.14043 -0.00064 0.01969 -0.09519 -0.07558 3.06485 Item Value Threshold Converged? Maximum Force 0.009002 0.000450 NO RMS Force 0.001981 0.000300 NO Maximum Displacement 0.225674 0.001800 NO RMS Displacement 0.043048 0.001200 NO Predicted change in Energy=-1.461012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015921 -0.097016 -0.055362 2 6 0 -0.040257 -0.090572 1.488721 3 6 0 1.434823 0.035358 1.938416 4 6 0 2.304286 0.263898 0.682832 5 6 0 1.407923 -0.543178 -0.429021 6 6 0 2.017320 -0.003670 -1.579778 7 6 0 3.116368 -0.583971 -2.321403 8 1 0 2.767178 -0.700576 -3.361076 9 1 0 3.915962 0.157904 -2.436043 10 1 0 3.486268 -1.527253 -1.934094 11 1 0 1.673342 0.978664 -1.900599 12 1 0 1.595138 -1.601122 -0.265949 13 1 0 2.375460 1.321703 0.435882 14 1 0 3.303234 -0.158413 0.742011 15 1 0 1.598233 0.863695 2.627578 16 1 0 1.768988 -0.878659 2.427370 17 1 0 -0.651373 0.731899 1.856385 18 1 0 -0.474374 -1.011828 1.874144 19 1 0 -0.756370 -0.758495 -0.502657 20 1 0 -0.191707 0.907108 -0.444411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544288 0.000000 3 C 2.469277 1.547238 0.000000 4 C 2.461412 2.504394 1.544243 0.000000 5 C 1.538185 2.445365 2.437249 1.640443 0.000000 6 C 2.542956 3.695519 3.566302 2.296376 1.409494 7 C 3.896576 4.972401 4.621387 3.225491 2.549816 8 H 4.363218 5.636872 5.513745 4.183022 3.235629 9 H 4.603513 5.578277 5.030601 3.512280 3.287843 10 H 4.223807 5.120166 4.652581 3.384318 2.748303 11 H 2.723160 3.945526 3.960398 2.753742 2.133540 12 H 2.214089 2.834632 2.750089 2.209384 1.086687 13 H 2.823613 2.989762 2.190226 1.088578 2.271996 14 H 3.414142 3.426531 2.227081 1.086162 2.260877 15 H 3.275152 2.211847 1.089857 2.154136 3.370208 16 H 3.156078 2.185295 1.089115 2.152997 2.898601 17 H 2.178457 1.088623 2.200935 3.214370 3.330106 18 H 2.184045 1.088908 2.178478 3.281410 3.011187 19 H 1.088987 2.219127 3.374962 3.437773 2.176224 20 H 1.091112 2.180665 3.013870 2.813250 2.159255 6 7 8 9 10 6 C 0.000000 7 C 1.447296 0.000000 8 H 2.054505 1.102928 0.000000 9 H 2.089051 1.096754 1.706569 0.000000 10 H 2.145846 1.084719 1.799101 1.810067 0.000000 11 H 1.089141 2.168232 2.479782 2.447385 3.093129 12 H 2.110980 2.752023 3.429938 3.631763 2.522804 13 H 2.438803 3.432661 4.319716 3.460568 3.868751 14 H 2.658613 3.098471 4.173322 3.252002 3.011438 15 H 4.316224 5.375210 6.298996 5.613400 5.485450 16 H 4.109077 4.945010 5.876582 5.416341 4.732029 17 H 4.412505 5.777656 6.400030 6.294041 6.049098 18 H 4.376585 5.538873 6.165393 6.262670 5.518607 19 H 3.069740 4.282102 4.537544 5.138915 4.543125 20 H 2.645444 4.085313 4.454951 4.626105 4.655403 11 12 13 14 15 11 H 0.000000 12 H 3.055077 0.000000 13 H 2.463694 3.105540 0.000000 14 H 3.306491 2.452547 1.773479 0.000000 15 H 4.530259 3.801030 2.370102 2.739908 0.000000 16 H 4.710639 2.793948 3.029097 2.390210 1.762112 17 H 4.424944 3.872222 3.395205 4.203975 2.381772 18 H 4.777387 3.034822 3.954177 4.034894 2.894987 19 H 3.297797 2.509111 3.875105 4.288319 4.239578 20 H 2.367280 3.084782 2.745387 3.841556 3.555683 16 17 18 19 20 16 H 0.000000 17 H 2.962782 0.000000 18 H 2.314405 1.752778 0.000000 19 H 3.870005 2.792379 2.406841 0.000000 20 H 3.909018 2.352797 3.022898 1.759679 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799116 -1.268867 -0.103552 2 6 0 -2.110380 -0.476691 0.091048 3 6 0 -1.711376 1.018188 0.082176 4 6 0 -0.212103 1.115383 -0.274785 5 6 0 0.315999 -0.308851 0.344668 6 6 0 1.560186 -0.344267 -0.316710 7 6 0 2.823060 0.134251 0.203709 8 1 0 3.520718 -0.719312 0.169752 9 1 0 3.279886 0.825064 -0.515288 10 1 0 2.780192 0.553675 1.203140 11 1 0 1.557511 -0.702837 -1.345130 12 1 0 0.374286 -0.173350 1.421297 13 1 0 -0.061802 1.153924 -1.352248 14 1 0 0.310035 1.946720 0.189971 15 1 0 -2.277844 1.603430 -0.641974 16 1 0 -1.861402 1.463892 1.064526 17 1 0 -2.820032 -0.715100 -0.699304 18 1 0 -2.583312 -0.734874 1.037303 19 1 0 -0.759315 -2.197041 0.464603 20 1 0 -0.656532 -1.519075 -1.155973 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6830315 1.6978665 1.4295376 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 312.9339709929 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 -0.799116 -1.268867 -0.103552 2 C 2 1.9255 1.100 -2.110380 -0.476691 0.091048 3 C 3 1.9255 1.100 -1.711376 1.018188 0.082176 4 C 4 1.9255 1.100 -0.212103 1.115383 -0.274785 5 C 5 1.9255 1.100 0.315999 -0.308851 0.344668 6 C 6 1.9255 1.100 1.560186 -0.344267 -0.316710 7 C 7 1.9255 1.100 2.823060 0.134251 0.203709 8 H 8 1.4430 1.100 3.520718 -0.719312 0.169752 9 H 9 1.4430 1.100 3.279886 0.825064 -0.515288 10 H 10 1.4430 1.100 2.780192 0.553675 1.203140 11 H 11 1.4430 1.100 1.557511 -0.702837 -1.345130 12 H 12 1.4430 1.100 0.374286 -0.173350 1.421297 13 H 13 1.4430 1.100 -0.061802 1.153924 -1.352248 14 H 14 1.4430 1.100 0.310035 1.946720 0.189971 15 H 15 1.4430 1.100 -2.277844 1.603430 -0.641974 16 H 16 1.4430 1.100 -1.861402 1.463892 1.064526 17 H 17 1.4430 1.100 -2.820032 -0.715100 -0.699304 18 H 18 1.4430 1.100 -2.583312 -0.734874 1.037303 19 H 19 1.4430 1.100 -0.759315 -2.197041 0.464603 20 H 20 1.4430 1.100 -0.656532 -1.519075 -1.155973 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.05D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.006768 0.000154 -0.003592 Ang= 0.88 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= 6177675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1433. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1429 204. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1433. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1401 251. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.431499647 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.003404911 -0.000929340 0.000263066 2 6 0.001507209 0.000445074 -0.000477418 3 6 -0.001064908 -0.000313623 0.000085436 4 6 0.000919247 -0.000921427 -0.000764390 5 6 -0.006899207 0.002132134 0.001921915 6 6 0.001200020 0.000522765 -0.000424873 7 6 0.001922632 0.002472722 -0.002247871 8 1 -0.001831580 -0.001278328 0.000360085 9 1 0.000949553 0.000059730 0.001201978 10 1 -0.000445164 -0.000990412 0.000367705 11 1 0.000261876 -0.000216447 -0.000605211 12 1 0.001493646 -0.001459844 -0.000581618 13 1 -0.000502742 0.000609052 -0.000677942 14 1 0.000205193 -0.000046634 0.000532506 15 1 0.000001005 0.000473179 0.000484255 16 1 -0.000008654 -0.000480494 0.000417681 17 1 -0.000337775 0.000521049 0.000304330 18 1 -0.000246558 -0.000690015 0.000186541 19 1 -0.000294792 -0.000559576 0.000051217 20 1 -0.000233910 0.000650437 -0.000397393 ------------------------------------------------------------------- Cartesian Forces: Max 0.006899207 RMS 0.001351952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002748879 RMS 0.000594613 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 Update second derivatives using D2CorX and points 9 10 DE= -1.51D-03 DEPred=-1.46D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-01 DXNew= 3.0183D+00 8.0537D-01 Trust test= 1.03D+00 RLast= 2.68D-01 DXMaxT set to 1.79D+00 ITU= 1 0 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00298 0.00516 0.01123 0.01654 Eigenvalues --- 0.02015 0.02204 0.02455 0.03616 0.04060 Eigenvalues --- 0.04490 0.04888 0.05147 0.05190 0.05309 Eigenvalues --- 0.05392 0.05696 0.05952 0.06549 0.06624 Eigenvalues --- 0.07085 0.07326 0.07779 0.08265 0.09227 Eigenvalues --- 0.10748 0.11295 0.14764 0.15260 0.15942 Eigenvalues --- 0.16150 0.19266 0.19847 0.21335 0.24670 Eigenvalues --- 0.26459 0.27177 0.28388 0.28447 0.29081 Eigenvalues --- 0.30912 0.31644 0.31911 0.31916 0.31928 Eigenvalues --- 0.31943 0.31956 0.31958 0.31979 0.32054 Eigenvalues --- 0.32217 0.33722 0.34504 0.35220 RFO step: Lambda=-3.60481346D-04 EMin= 2.01977458D-03 Quartic linear search produced a step of 0.15399. Iteration 1 RMS(Cart)= 0.01189336 RMS(Int)= 0.00018894 Iteration 2 RMS(Cart)= 0.00021270 RMS(Int)= 0.00007046 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00007046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91828 0.00002 0.00076 -0.00039 0.00038 2.91866 R2 2.90675 -0.00275 -0.00302 -0.00799 -0.01101 2.89574 R3 2.05789 0.00053 0.00023 0.00151 0.00174 2.05962 R4 2.06190 0.00077 0.00033 0.00214 0.00247 2.06438 R5 2.92386 -0.00101 -0.00131 -0.00407 -0.00539 2.91846 R6 2.05720 0.00068 0.00040 0.00194 0.00234 2.05954 R7 2.05774 0.00076 0.00038 0.00235 0.00272 2.06046 R8 2.91820 0.00084 0.00058 0.00467 0.00524 2.92343 R9 2.05953 0.00066 0.00033 0.00178 0.00212 2.06165 R10 2.05813 0.00059 0.00024 0.00178 0.00202 2.06015 R11 3.09999 0.00006 0.00092 0.00042 0.00135 3.10134 R12 2.05711 0.00071 0.00016 0.00229 0.00245 2.05956 R13 2.05255 0.00023 -0.00025 0.00068 0.00044 2.05298 R14 2.66356 0.00224 -0.00085 0.00755 0.00670 2.67026 R15 2.05354 0.00159 0.00366 0.00303 0.00669 2.06023 R16 2.73499 0.00051 -0.00345 0.00422 0.00077 2.73576 R17 2.05818 -0.00010 -0.00089 -0.00081 -0.00170 2.05648 R18 2.08423 0.00037 -0.00004 0.00176 0.00172 2.08595 R19 2.07257 0.00063 0.00280 -0.00208 0.00072 2.07329 R20 2.04982 0.00083 -0.00072 0.00336 0.00264 2.05246 A1 1.83246 0.00052 0.00159 0.00309 0.00468 1.83714 A2 1.98505 -0.00020 -0.00123 -0.00310 -0.00433 1.98072 A3 1.92851 -0.00015 0.00124 0.00098 0.00222 1.93074 A4 1.93203 -0.00026 -0.00059 -0.00181 -0.00238 1.92965 A5 1.90651 -0.00005 -0.00154 0.00049 -0.00109 1.90542 A6 1.87864 0.00013 0.00048 0.00046 0.00094 1.87958 A7 1.85034 0.00018 0.00085 0.00160 0.00245 1.85279 A8 1.92803 -0.00001 0.00058 0.00104 0.00160 1.92963 A9 1.93549 -0.00010 -0.00035 -0.00229 -0.00262 1.93286 A10 1.95577 -0.00011 0.00048 0.00099 0.00148 1.95725 A11 1.92417 -0.00002 -0.00178 -0.00131 -0.00310 1.92107 A12 1.87114 0.00006 0.00019 -0.00010 0.00009 1.87124 A13 1.88863 -0.00067 -0.00136 -0.00203 -0.00340 1.88522 A14 1.96990 0.00010 -0.00017 0.00061 0.00044 1.97034 A15 1.93338 0.00009 -0.00007 -0.00076 -0.00082 1.93256 A16 1.89361 0.00031 0.00127 0.00121 0.00249 1.89610 A17 1.89281 0.00033 0.00049 0.00155 0.00203 1.89484 A18 1.88384 -0.00013 -0.00008 -0.00045 -0.00054 1.88330 A19 1.74225 0.00010 0.00183 0.00125 0.00307 1.74532 A20 1.94451 0.00023 -0.00122 -0.00184 -0.00307 1.94144 A21 1.99982 -0.00040 -0.00181 -0.00297 -0.00483 1.99499 A22 1.93912 -0.00060 -0.00145 -0.00593 -0.00737 1.93175 A23 1.92642 0.00044 0.00226 0.00736 0.00965 1.93607 A24 1.90715 0.00019 0.00048 0.00189 0.00236 1.90951 A25 1.77057 -0.00002 -0.00030 0.00108 0.00072 1.77129 A26 2.08004 0.00088 0.00378 0.00652 0.01025 2.09029 A27 1.98822 0.00030 0.00233 0.00700 0.00934 1.99755 A28 1.69995 -0.00033 0.00545 -0.01808 -0.01269 1.68727 A29 1.85785 -0.00004 -0.00224 0.00780 0.00551 1.86336 A30 2.00498 -0.00091 -0.00800 -0.00725 -0.01524 1.98975 A31 2.20583 -0.00045 0.00087 -0.00355 -0.00278 2.20305 A32 2.03664 0.00087 0.00132 0.00333 0.00455 2.04119 A33 2.03815 -0.00040 -0.00163 0.00107 -0.00066 2.03750 A34 1.85980 -0.00162 0.00048 -0.01732 -0.01710 1.84271 A35 1.91343 0.00053 -0.00423 0.02016 0.01593 1.92937 A36 2.00939 -0.00091 0.00051 -0.01742 -0.01714 1.99225 A37 1.77604 0.00193 0.00418 0.02852 0.03272 1.80876 A38 1.93115 0.00017 0.00196 -0.01139 -0.00991 1.92124 A39 1.95728 0.00015 -0.00218 0.00188 -0.00030 1.95698 D1 0.38739 0.00013 -0.00201 -0.00373 -0.00576 0.38163 D2 2.50994 0.00009 -0.00059 -0.00095 -0.00155 2.50839 D3 -1.70121 0.00010 -0.00020 -0.00187 -0.00208 -1.70329 D4 2.50206 0.00004 -0.00236 -0.00568 -0.00806 2.49399 D5 -1.65858 0.00001 -0.00094 -0.00290 -0.00385 -1.66243 D6 0.41345 0.00001 -0.00055 -0.00382 -0.00437 0.40908 D7 -1.66614 -0.00004 -0.00168 -0.00653 -0.00824 -1.67439 D8 0.45640 -0.00007 -0.00026 -0.00376 -0.00403 0.45237 D9 2.52844 -0.00007 0.00013 -0.00467 -0.00456 2.52388 D10 -0.70270 0.00004 0.00331 0.00536 0.00866 -0.69404 D11 -2.54021 0.00013 -0.00428 0.02404 0.01977 -2.52044 D12 1.28595 0.00010 0.00150 0.01806 0.01953 1.30548 D13 -2.85182 0.00010 0.00413 0.00821 0.01232 -2.83950 D14 1.59385 0.00019 -0.00346 0.02688 0.02343 1.61728 D15 -0.86317 0.00016 0.00232 0.02090 0.02320 -0.83998 D16 1.36573 0.00012 0.00486 0.00842 0.01327 1.37900 D17 -0.47178 0.00021 -0.00273 0.02710 0.02438 -0.44740 D18 -2.92881 0.00018 0.00305 0.02112 0.02414 -2.90467 D19 0.11073 0.00000 0.00083 0.00122 0.00203 0.11275 D20 2.20650 0.00000 0.00138 0.00173 0.00311 2.20961 D21 -1.96202 -0.00004 0.00110 0.00102 0.00212 -1.95989 D22 -1.99392 -0.00003 -0.00070 -0.00165 -0.00236 -1.99628 D23 0.10185 -0.00004 -0.00014 -0.00113 -0.00128 0.10057 D24 2.21652 -0.00007 -0.00042 -0.00184 -0.00226 2.21425 D25 2.20673 -0.00002 -0.00006 -0.00129 -0.00136 2.20537 D26 -1.98069 -0.00002 0.00050 -0.00077 -0.00028 -1.98096 D27 0.13398 -0.00006 0.00022 -0.00148 -0.00126 0.13272 D28 -0.52211 0.00030 0.00107 0.00285 0.00391 -0.51820 D29 1.52713 -0.00025 -0.00009 -0.00402 -0.00412 1.52302 D30 -2.57969 -0.00011 -0.00194 -0.00533 -0.00725 -2.58694 D31 -2.66502 0.00040 0.00133 0.00262 0.00394 -2.66108 D32 -0.61578 -0.00015 0.00017 -0.00425 -0.00408 -0.61986 D33 1.56059 -0.00001 -0.00168 -0.00556 -0.00722 1.55337 D34 1.57620 0.00021 0.00048 0.00165 0.00211 1.57831 D35 -2.65774 -0.00034 -0.00068 -0.00522 -0.00591 -2.66366 D36 -0.48138 -0.00021 -0.00253 -0.00653 -0.00905 -0.49043 D37 0.74542 -0.00005 -0.00227 -0.00480 -0.00709 0.73833 D38 2.87233 0.00077 0.00328 -0.00337 -0.00008 2.87225 D39 -1.33867 -0.00036 -0.00385 -0.01622 -0.02010 -1.35877 D40 -1.30784 -0.00013 -0.00127 -0.00100 -0.00227 -1.31012 D41 0.81906 0.00069 0.00428 0.00043 0.00473 0.82380 D42 2.89125 -0.00044 -0.00285 -0.01241 -0.01529 2.87596 D43 2.85684 -0.00027 -0.00245 -0.00440 -0.00683 2.85001 D44 -1.29944 0.00055 0.00311 -0.00298 0.00018 -1.29926 D45 0.77275 -0.00058 -0.00402 -0.01582 -0.01984 0.75291 D46 -2.76837 0.00005 -0.00044 0.01373 0.01336 -2.75501 D47 0.45303 -0.00017 -0.00704 0.00049 -0.00653 0.44651 D48 1.63752 0.00001 -0.00443 0.02174 0.01736 1.65488 D49 -1.42425 -0.00021 -0.01102 0.00850 -0.00253 -1.42678 D50 -0.31760 0.00054 -0.00239 0.02513 0.02270 -0.29489 D51 2.90381 0.00032 -0.00899 0.01190 0.00282 2.90663 D52 2.15127 -0.00121 -0.01523 -0.02351 -0.03852 2.11275 D53 -2.22291 0.00045 -0.01203 0.00979 -0.00221 -2.22512 D54 0.00314 0.00038 -0.01842 0.01570 -0.00288 0.00026 D55 -1.07020 -0.00094 -0.00845 -0.01018 -0.01846 -1.08866 D56 0.83881 0.00073 -0.00524 0.02313 0.01785 0.85666 D57 3.06485 0.00065 -0.01164 0.02904 0.01718 3.08203 Item Value Threshold Converged? Maximum Force 0.002749 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.047969 0.001800 NO RMS Displacement 0.011948 0.001200 NO Predicted change in Energy=-2.074235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014474 -0.102609 -0.055195 2 6 0 -0.037700 -0.089856 1.489065 3 6 0 1.433920 0.037196 1.939970 4 6 0 2.302511 0.263779 0.680024 5 6 0 1.404429 -0.540359 -0.433621 6 6 0 2.027384 0.010762 -1.575934 7 6 0 3.119658 -0.577252 -2.322269 8 1 0 2.742104 -0.701403 -3.352074 9 1 0 3.941247 0.141398 -2.432912 10 1 0 3.460884 -1.531907 -1.932593 11 1 0 1.690048 0.994901 -1.895217 12 1 0 1.602444 -1.602728 -0.289569 13 1 0 2.367285 1.322701 0.430394 14 1 0 3.303429 -0.153426 0.745994 15 1 0 1.596425 0.867006 2.629345 16 1 0 1.767166 -0.877056 2.431490 17 1 0 -0.652135 0.732184 1.855834 18 1 0 -0.469350 -1.013146 1.876462 19 1 0 -0.752184 -0.773491 -0.495188 20 1 0 -0.198569 0.898783 -0.451060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544487 0.000000 3 C 2.469427 1.544385 0.000000 4 C 2.458294 2.501238 1.547014 0.000000 5 C 1.532357 2.445284 2.443026 1.641157 0.000000 6 C 2.548467 3.697150 3.565737 2.286714 1.413041 7 C 3.897140 4.973201 4.624493 3.223171 2.551541 8 H 4.338974 5.615864 5.501146 4.169249 3.214448 9 H 4.621776 5.591727 5.041790 3.520058 3.301122 10 H 4.200671 5.101701 4.644073 3.375217 2.731134 11 H 2.737811 3.951605 3.961245 2.746183 2.138893 12 H 2.218043 2.853488 2.772831 2.216767 1.090225 13 H 2.817815 2.983296 2.191464 1.089875 2.268173 14 H 3.413644 3.423352 2.226428 1.086393 2.268791 15 H 3.277484 2.210473 1.090977 2.159234 3.376285 16 H 3.155568 2.182978 1.090185 2.157715 2.907543 17 H 2.180715 1.089862 2.200389 3.214321 3.330229 18 H 2.183412 1.090350 2.174785 3.277990 3.011820 19 H 1.089905 2.217003 3.371388 3.433397 2.170051 20 H 1.092421 2.183430 3.020658 2.817442 2.154306 6 7 8 9 10 6 C 0.000000 7 C 1.447701 0.000000 8 H 2.042713 1.103838 0.000000 9 H 2.101036 1.097137 1.730063 0.000000 10 H 2.135874 1.086116 1.794801 1.811358 0.000000 11 H 1.088241 2.167446 2.471174 2.466876 3.085777 12 H 2.106813 2.735948 3.389713 3.620207 2.481601 13 H 2.421171 3.428271 4.306338 3.474386 3.863736 14 H 2.654543 3.102843 4.172472 3.255638 3.016593 15 H 4.313148 5.378159 6.288868 5.625935 5.481083 16 H 4.112832 4.951499 5.867792 5.424601 4.726810 17 H 4.413310 5.779065 6.379525 6.312015 6.032845 18 H 4.381907 5.540787 6.143957 6.273520 5.497705 19 H 3.083677 4.285778 4.514094 5.159467 4.515670 20 H 2.647411 4.085429 4.429902 4.651822 4.636247 11 12 13 14 15 11 H 0.000000 12 H 3.055071 0.000000 13 H 2.444293 3.108289 0.000000 14 H 3.301159 2.462969 1.776210 0.000000 15 H 4.527337 3.823569 2.374293 2.739006 0.000000 16 H 4.714931 2.820974 3.033721 2.392623 1.763534 17 H 4.430037 3.890718 3.390794 4.202682 2.381705 18 H 4.787569 3.054771 3.948898 4.031245 2.892963 19 H 3.324423 2.504833 3.870634 4.286375 4.239092 20 H 2.379433 3.086629 2.745955 3.847605 3.565376 16 17 18 19 20 16 H 0.000000 17 H 2.962102 0.000000 18 H 2.308372 1.754996 0.000000 19 H 3.863068 2.793630 2.400448 0.000000 20 H 3.914947 2.356955 3.024260 1.762083 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799116 -1.268225 -0.102170 2 6 0 -2.110315 -0.474374 0.087558 3 6 0 -1.713422 1.018136 0.084023 4 6 0 -0.210229 1.112643 -0.269154 5 6 0 0.316538 -0.316399 0.342197 6 6 0 1.560745 -0.332805 -0.327403 7 6 0 2.824185 0.133928 0.203369 8 1 0 3.498615 -0.739442 0.174576 9 1 0 3.292860 0.845498 -0.487805 10 1 0 2.763854 0.525276 1.214732 11 1 0 1.561391 -0.680716 -1.358531 12 1 0 0.395561 -0.186528 1.421771 13 1 0 -0.059684 1.148648 -1.347980 14 1 0 0.306629 1.947623 0.195513 15 1 0 -2.279349 1.606053 -0.640071 16 1 0 -1.867182 1.460605 1.068442 17 1 0 -2.819990 -0.712582 -0.704538 18 1 0 -2.584861 -0.733105 1.034514 19 1 0 -0.764464 -2.193500 0.472773 20 1 0 -0.653690 -1.525257 -1.153916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6897470 1.6970913 1.4298864 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 312.9194906518 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 -0.799116 -1.268225 -0.102170 2 C 2 1.9255 1.100 -2.110315 -0.474374 0.087558 3 C 3 1.9255 1.100 -1.713422 1.018136 0.084023 4 C 4 1.9255 1.100 -0.210229 1.112643 -0.269154 5 C 5 1.9255 1.100 0.316538 -0.316399 0.342197 6 C 6 1.9255 1.100 1.560745 -0.332805 -0.327403 7 C 7 1.9255 1.100 2.824185 0.133928 0.203369 8 H 8 1.4430 1.100 3.498615 -0.739442 0.174576 9 H 9 1.4430 1.100 3.292860 0.845498 -0.487805 10 H 10 1.4430 1.100 2.763854 0.525276 1.214732 11 H 11 1.4430 1.100 1.561391 -0.680716 -1.358531 12 H 12 1.4430 1.100 0.395561 -0.186528 1.421771 13 H 13 1.4430 1.100 -0.059684 1.148648 -1.347980 14 H 14 1.4430 1.100 0.306629 1.947623 0.195513 15 H 15 1.4430 1.100 -2.279349 1.606053 -0.640071 16 H 16 1.4430 1.100 -1.867182 1.460605 1.068442 17 H 17 1.4430 1.100 -2.819990 -0.712582 -0.704538 18 H 18 1.4430 1.100 -2.584861 -0.733105 1.034514 19 H 19 1.4430 1.100 -0.764464 -2.193500 0.472773 20 H 20 1.4430 1.100 -0.653690 -1.525257 -1.153916 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.02D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.001962 0.000129 0.000015 Ang= -0.23 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= 6238092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1414. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1265 952. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1414. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1062 895. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.431699842 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 0.000845468 -0.000046275 -0.000378549 2 6 -0.000270405 -0.000290958 0.000018005 3 6 -0.000051889 -0.000269512 -0.000236467 4 6 0.001150296 0.000056272 0.000301473 5 6 -0.001492050 -0.000348492 -0.000026415 6 6 -0.001365714 0.000280304 0.000821224 7 6 0.001588595 -0.000343579 0.000028693 8 1 -0.000168403 -0.000107867 0.000150740 9 1 -0.000679729 -0.000260868 -0.000123905 10 1 0.000349146 -0.000333639 -0.000226462 11 1 0.000139685 0.000653952 -0.000029527 12 1 0.000328469 0.000739198 0.000233279 13 1 -0.000077501 -0.000033190 0.000062728 14 1 0.000005769 -0.000034046 -0.000135783 15 1 0.000160650 0.000022648 -0.000239311 16 1 0.000123401 0.000155080 -0.000113991 17 1 0.000108176 -0.000069943 -0.000107725 18 1 -0.000227833 0.000190445 -0.000117381 19 1 -0.000065549 0.000093426 0.000018951 20 1 -0.000400580 -0.000052953 0.000100424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001588595 RMS 0.000460230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001333510 RMS 0.000262913 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 9 10 11 DE= -2.00D-04 DEPred=-2.07D-04 R= 9.65D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 3.0183D+00 3.2782D-01 Trust test= 9.65D-01 RLast= 1.09D-01 DXMaxT set to 1.79D+00 ITU= 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00189 0.00296 0.00512 0.01124 0.01725 Eigenvalues --- 0.01974 0.02244 0.02542 0.03570 0.04059 Eigenvalues --- 0.04468 0.04884 0.05067 0.05226 0.05410 Eigenvalues --- 0.05449 0.05514 0.05731 0.06405 0.06657 Eigenvalues --- 0.07127 0.07338 0.07775 0.08330 0.09197 Eigenvalues --- 0.10700 0.11306 0.14754 0.15039 0.15881 Eigenvalues --- 0.16152 0.19555 0.19954 0.21654 0.24458 Eigenvalues --- 0.26232 0.27222 0.28276 0.28759 0.29158 Eigenvalues --- 0.31032 0.31683 0.31912 0.31926 0.31936 Eigenvalues --- 0.31949 0.31957 0.31965 0.31986 0.32120 Eigenvalues --- 0.32268 0.33645 0.34741 0.38268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-1.06474766D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.27453 -0.27453 Iteration 1 RMS(Cart)= 0.01833394 RMS(Int)= 0.00046288 Iteration 2 RMS(Cart)= 0.00047716 RMS(Int)= 0.00002402 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00002402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91866 -0.00026 0.00010 -0.00007 0.00004 2.91869 R2 2.89574 -0.00054 -0.00302 -0.00350 -0.00653 2.88920 R3 2.05962 -0.00001 0.00048 -0.00020 0.00028 2.05990 R4 2.06438 -0.00003 0.00068 -0.00014 0.00054 2.06492 R5 2.91846 0.00040 -0.00148 0.00086 -0.00061 2.91785 R6 2.05954 -0.00016 0.00064 -0.00055 0.00010 2.05963 R7 2.06046 -0.00010 0.00075 -0.00049 0.00026 2.06072 R8 2.92343 -0.00031 0.00144 -0.00106 0.00038 2.92381 R9 2.06165 -0.00011 0.00058 -0.00035 0.00023 2.06188 R10 2.06015 -0.00014 0.00056 -0.00064 -0.00009 2.06006 R11 3.10134 0.00015 0.00037 0.00396 0.00432 3.10566 R12 2.05956 -0.00005 0.00067 -0.00046 0.00021 2.05977 R13 2.05298 0.00000 0.00012 -0.00039 -0.00027 2.05271 R14 2.67026 -0.00057 0.00184 -0.00403 -0.00219 2.66807 R15 2.06023 -0.00063 0.00184 -0.00198 -0.00015 2.06008 R16 2.73576 0.00133 0.00021 0.00229 0.00250 2.73826 R17 2.05648 0.00056 -0.00047 0.00128 0.00081 2.05728 R18 2.08595 -0.00008 0.00047 0.00018 0.00066 2.08661 R19 2.07329 -0.00065 0.00020 -0.00014 0.00006 2.07335 R20 2.05246 0.00031 0.00072 -0.00012 0.00061 2.05307 A1 1.83714 -0.00027 0.00128 -0.00117 0.00009 1.83723 A2 1.98072 -0.00003 -0.00119 -0.00112 -0.00230 1.97842 A3 1.93074 0.00005 0.00061 0.00050 0.00111 1.93185 A4 1.92965 0.00017 -0.00065 -0.00070 -0.00135 1.92831 A5 1.90542 0.00024 -0.00030 0.00457 0.00426 1.90969 A6 1.87958 -0.00014 0.00026 -0.00175 -0.00149 1.87808 A7 1.85279 -0.00009 0.00067 -0.00065 0.00002 1.85281 A8 1.92963 -0.00001 0.00044 -0.00101 -0.00058 1.92906 A9 1.93286 -0.00006 -0.00072 -0.00000 -0.00072 1.93214 A10 1.95725 0.00009 0.00041 -0.00043 -0.00002 1.95723 A11 1.92107 0.00012 -0.00085 0.00278 0.00193 1.92300 A12 1.87124 -0.00006 0.00003 -0.00063 -0.00060 1.87063 A13 1.88522 0.00032 -0.00093 0.00125 0.00031 1.88553 A14 1.97034 0.00009 0.00012 -0.00022 -0.00010 1.97024 A15 1.93256 -0.00007 -0.00023 0.00215 0.00191 1.93447 A16 1.89610 -0.00029 0.00068 -0.00346 -0.00278 1.89332 A17 1.89484 -0.00015 0.00056 -0.00016 0.00039 1.89523 A18 1.88330 0.00007 -0.00015 0.00032 0.00017 1.88347 A19 1.74532 -0.00060 0.00084 -0.00461 -0.00378 1.74154 A20 1.94144 0.00015 -0.00084 0.00051 -0.00034 1.94110 A21 1.99499 0.00020 -0.00133 0.00249 0.00116 1.99615 A22 1.93175 0.00010 -0.00202 0.00102 -0.00100 1.93075 A23 1.93607 0.00022 0.00265 -0.00162 0.00105 1.93712 A24 1.90951 -0.00009 0.00065 0.00171 0.00235 1.91186 A25 1.77129 0.00062 0.00020 0.00138 0.00160 1.77289 A26 2.09029 0.00003 0.00281 0.00324 0.00604 2.09634 A27 1.99755 0.00003 0.00256 0.00367 0.00623 2.00378 A28 1.68727 -0.00046 -0.00348 -0.00341 -0.00690 1.68037 A29 1.86336 -0.00031 0.00151 -0.01073 -0.00926 1.85410 A30 1.98975 0.00002 -0.00418 0.00128 -0.00301 1.98674 A31 2.20305 -0.00043 -0.00076 -0.00044 -0.00122 2.20184 A32 2.04119 0.00033 0.00125 0.00245 0.00368 2.04487 A33 2.03750 0.00010 -0.00018 -0.00220 -0.00240 2.03510 A34 1.84271 -0.00037 -0.00469 -0.00363 -0.00840 1.83431 A35 1.92937 -0.00029 0.00437 -0.00556 -0.00119 1.92818 A36 1.99225 0.00076 -0.00471 0.00867 0.00391 1.99615 A37 1.80876 0.00006 0.00898 -0.00655 0.00243 1.81118 A38 1.92124 -0.00019 -0.00272 -0.00054 -0.00339 1.91785 A39 1.95698 -0.00005 -0.00008 0.00556 0.00548 1.96246 D1 0.38163 -0.00004 -0.00158 -0.00137 -0.00296 0.37867 D2 2.50839 0.00001 -0.00043 -0.00288 -0.00331 2.50508 D3 -1.70329 -0.00010 -0.00057 -0.00432 -0.00489 -1.70818 D4 2.49399 -0.00002 -0.00221 -0.00367 -0.00589 2.48810 D5 -1.66243 0.00003 -0.00106 -0.00519 -0.00624 -1.66867 D6 0.40908 -0.00008 -0.00120 -0.00662 -0.00782 0.40126 D7 -1.67439 -0.00019 -0.00226 -0.00636 -0.00863 -1.68301 D8 0.45237 -0.00014 -0.00111 -0.00787 -0.00898 0.44340 D9 2.52388 -0.00025 -0.00125 -0.00930 -0.01055 2.51333 D10 -0.69404 -0.00016 0.00238 -0.00258 -0.00020 -0.69424 D11 -2.52044 -0.00001 0.00543 -0.00052 0.00493 -2.51552 D12 1.30548 -0.00015 0.00536 -0.01284 -0.00751 1.29797 D13 -2.83950 -0.00006 0.00338 -0.00010 0.00328 -2.83622 D14 1.61728 0.00009 0.00643 0.00196 0.00841 1.62570 D15 -0.83998 -0.00005 0.00637 -0.01036 -0.00402 -0.84400 D16 1.37900 -0.00013 0.00364 -0.00034 0.00330 1.38230 D17 -0.44740 0.00001 0.00669 0.00172 0.00843 -0.43897 D18 -2.90467 -0.00012 0.00663 -0.01061 -0.00400 -2.90867 D19 0.11275 0.00005 0.00056 0.00508 0.00563 0.11839 D20 2.20961 -0.00004 0.00085 0.00146 0.00231 2.21193 D21 -1.95989 0.00007 0.00058 0.00327 0.00385 -1.95604 D22 -1.99628 0.00006 -0.00065 0.00699 0.00635 -1.98994 D23 0.10057 -0.00003 -0.00035 0.00338 0.00303 0.10360 D24 2.21425 0.00008 -0.00062 0.00519 0.00456 2.21882 D25 2.20537 -0.00001 -0.00037 0.00620 0.00583 2.21119 D26 -1.98096 -0.00010 -0.00008 0.00258 0.00251 -1.97845 D27 0.13272 0.00001 -0.00035 0.00439 0.00405 0.13676 D28 -0.51820 0.00015 0.00107 -0.00478 -0.00369 -0.52189 D29 1.52302 0.00000 -0.00113 -0.00583 -0.00695 1.51607 D30 -2.58694 0.00017 -0.00199 -0.00116 -0.00314 -2.59008 D31 -2.66108 0.00002 0.00108 -0.00318 -0.00209 -2.66317 D32 -0.61986 -0.00012 -0.00112 -0.00423 -0.00535 -0.62521 D33 1.55337 0.00004 -0.00198 0.00044 -0.00154 1.55182 D34 1.57831 0.00017 0.00058 -0.00157 -0.00099 1.57732 D35 -2.66366 0.00003 -0.00162 -0.00262 -0.00425 -2.66790 D36 -0.49043 0.00019 -0.00248 0.00204 -0.00044 -0.49087 D37 0.73833 0.00007 -0.00195 0.00469 0.00274 0.74107 D38 2.87225 0.00012 -0.00002 0.00741 0.00737 2.87962 D39 -1.35877 -0.00013 -0.00552 0.00432 -0.00119 -1.35995 D40 -1.31012 0.00017 -0.00062 0.00609 0.00546 -1.30466 D41 0.82380 0.00023 0.00130 0.00880 0.01009 0.83389 D42 2.87596 -0.00002 -0.00420 0.00572 0.00153 2.87750 D43 2.85001 0.00007 -0.00188 0.00432 0.00245 2.85246 D44 -1.29926 0.00012 0.00005 0.00704 0.00708 -1.29219 D45 0.75291 -0.00013 -0.00545 0.00395 -0.00148 0.75143 D46 -2.75501 0.00003 0.00367 -0.00129 0.00238 -2.75264 D47 0.44651 0.00014 -0.00179 0.00283 0.00103 0.44754 D48 1.65488 -0.00042 0.00477 -0.00175 0.00307 1.65795 D49 -1.42678 -0.00032 -0.00069 0.00238 0.00173 -1.42505 D50 -0.29489 0.00017 0.00623 0.01185 0.01804 -0.27685 D51 2.90663 0.00028 0.00077 0.01598 0.01670 2.92333 D52 2.11275 -0.00002 -0.01057 -0.05722 -0.06774 2.04501 D53 -2.22512 -0.00028 -0.00061 -0.06914 -0.06974 -2.29486 D54 0.00026 0.00002 -0.00079 -0.05920 -0.06003 -0.05978 D55 -1.08866 -0.00012 -0.00507 -0.06120 -0.06622 -1.15488 D56 0.85666 -0.00037 0.00490 -0.07312 -0.06822 0.78844 D57 3.08203 -0.00007 0.00472 -0.06317 -0.05851 3.02352 Item Value Threshold Converged? Maximum Force 0.001334 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.097759 0.001800 NO RMS Displacement 0.018344 0.001200 NO Predicted change in Energy=-5.471112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015453 -0.097214 -0.057499 2 6 0 -0.038429 -0.089966 1.486819 3 6 0 1.433557 0.027930 1.937907 4 6 0 2.302744 0.262917 0.679666 5 6 0 1.399229 -0.535611 -0.436993 6 6 0 2.031783 0.017534 -1.571591 7 6 0 3.123419 -0.576679 -2.316512 8 1 0 2.718550 -0.753135 -3.328525 9 1 0 3.921899 0.158026 -2.479056 10 1 0 3.495695 -1.508403 -1.899805 11 1 0 1.706083 1.006506 -1.889479 12 1 0 1.603634 -1.596582 -0.292160 13 1 0 2.365189 1.323435 0.435799 14 1 0 3.303384 -0.155191 0.741644 15 1 0 1.599834 0.853086 2.632144 16 1 0 1.765249 -0.890329 2.422864 17 1 0 -0.648491 0.734273 1.856092 18 1 0 -0.476667 -1.011994 1.870190 19 1 0 -0.753573 -0.767867 -0.497514 20 1 0 -0.203116 0.904741 -0.451048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544505 0.000000 3 C 2.469198 1.544061 0.000000 4 C 2.459094 2.501422 1.547216 0.000000 5 C 1.528899 2.442644 2.441087 1.643445 0.000000 6 C 2.548886 3.694753 3.560135 2.280743 1.411881 7 C 3.896864 4.969859 4.617497 3.217998 2.550904 8 H 4.313307 5.588225 5.476913 4.155821 3.185731 9 H 4.629452 5.610157 5.071325 3.551083 3.318888 10 H 4.208766 5.096196 4.619607 3.348787 2.735199 11 H 2.745549 3.955371 3.959895 2.740335 2.140561 12 H 2.219147 2.851496 2.764266 2.211546 1.090146 13 H 2.815856 2.979887 2.191484 1.089986 2.269558 14 H 3.414187 3.424508 2.227293 1.086249 2.271500 15 H 3.278170 2.210209 1.091097 2.157440 3.374658 16 H 3.154700 2.184037 1.090138 2.158150 2.904922 17 H 2.180353 1.089912 2.200122 3.211844 3.326259 18 H 2.183008 1.090487 2.176001 3.281443 3.011481 19 H 1.090051 2.215527 3.368696 3.433561 2.166140 20 H 1.092708 2.184465 3.025657 2.823080 2.154604 6 7 8 9 10 6 C 0.000000 7 C 1.449023 0.000000 8 H 2.037743 1.104185 0.000000 9 H 2.101373 1.097170 1.732011 0.000000 10 H 2.139918 1.086436 1.793216 1.814984 0.000000 11 H 1.088668 2.167411 2.488429 2.444863 3.086678 12 H 2.103718 2.729094 3.342746 3.638065 2.484390 13 H 2.417881 3.429367 4.313599 3.503983 3.840884 14 H 2.645347 3.092307 4.155219 3.294476 2.974125 15 H 4.307680 5.371660 6.273837 5.656806 5.450640 16 H 4.104988 4.940110 5.831472 5.457014 4.697012 17 H 4.409829 5.775511 6.358427 6.325664 6.025831 18 H 4.381565 5.538827 6.107623 6.295417 5.498995 19 H 3.086860 4.286768 4.480009 5.161766 4.535537 20 H 2.652833 4.091503 4.423184 4.656839 4.647942 11 12 13 14 15 11 H 0.000000 12 H 3.055813 0.000000 13 H 2.437577 3.104253 0.000000 14 H 3.289942 2.456728 1.777662 0.000000 15 H 4.525472 3.814766 2.372957 2.737278 0.000000 16 H 4.711452 2.810029 3.034650 2.394324 1.763705 17 H 4.432543 3.888437 3.383284 4.201245 2.381458 18 H 4.793105 3.056985 3.948145 4.036895 2.893260 19 H 3.337046 2.507063 3.869276 4.285999 4.238015 20 H 2.392589 3.089694 2.749180 3.852468 3.572025 16 17 18 19 20 16 H 0.000000 17 H 2.964237 0.000000 18 H 2.312237 1.754756 0.000000 19 H 3.858506 2.794088 2.396310 0.000000 20 H 3.918686 2.355910 3.022722 1.761471 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801038 -1.268471 -0.102025 2 6 0 -2.109988 -0.471053 0.088424 3 6 0 -1.708803 1.019977 0.087460 4 6 0 -0.206952 1.111651 -0.272978 5 6 0 0.315131 -0.321370 0.339223 6 6 0 1.558349 -0.331354 -0.329894 7 6 0 2.821440 0.134481 0.206077 8 1 0 3.468863 -0.759519 0.234911 9 1 0 3.322071 0.796514 -0.511462 10 1 0 2.753153 0.573413 1.197551 11 1 0 1.563693 -0.672973 -1.363560 12 1 0 0.396217 -0.180771 1.417219 13 1 0 -0.061662 1.143586 -1.352765 14 1 0 0.314730 1.945133 0.188642 15 1 0 -2.274422 1.611129 -0.634418 16 1 0 -1.857326 1.462142 1.072769 17 1 0 -2.819507 -0.706037 -0.704844 18 1 0 -2.586179 -0.731878 1.034138 19 1 0 -0.769217 -2.191499 0.476953 20 1 0 -0.659248 -1.532404 -1.152857 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6851525 1.7000045 1.4321767 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 313.0260354533 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 -0.801038 -1.268471 -0.102025 2 C 2 1.9255 1.100 -2.109988 -0.471053 0.088424 3 C 3 1.9255 1.100 -1.708803 1.019977 0.087460 4 C 4 1.9255 1.100 -0.206952 1.111651 -0.272978 5 C 5 1.9255 1.100 0.315131 -0.321370 0.339223 6 C 6 1.9255 1.100 1.558349 -0.331354 -0.329894 7 C 7 1.9255 1.100 2.821440 0.134481 0.206077 8 H 8 1.4430 1.100 3.468863 -0.759519 0.234911 9 H 9 1.4430 1.100 3.322071 0.796514 -0.511462 10 H 10 1.4430 1.100 2.753153 0.573413 1.197551 11 H 11 1.4430 1.100 1.563693 -0.672973 -1.363560 12 H 12 1.4430 1.100 0.396217 -0.180771 1.417219 13 H 13 1.4430 1.100 -0.061662 1.143586 -1.352765 14 H 14 1.4430 1.100 0.314730 1.945133 0.188642 15 H 15 1.4430 1.100 -2.274422 1.611129 -0.634418 16 H 16 1.4430 1.100 -1.857326 1.462142 1.072769 17 H 17 1.4430 1.100 -2.819507 -0.706037 -0.704844 18 H 18 1.4430 1.100 -2.586179 -0.731878 1.034138 19 H 19 1.4430 1.100 -0.769217 -2.191499 0.476953 20 H 20 1.4430 1.100 -0.659248 -1.532404 -1.152857 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.96D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001305 0.000135 0.000758 Ang= 0.17 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1294 376. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1075 745. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.431745941 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.000425001 -0.000163574 -0.000285049 2 6 -0.000553827 -0.000192837 0.000111424 3 6 0.000234616 0.000081531 -0.000087860 4 6 0.000704241 0.000342541 0.000141907 5 6 0.000627528 -0.000531972 0.000040888 6 6 -0.001008273 0.000019580 0.000106046 7 6 0.002120274 0.001798032 0.000496142 8 1 -0.000318053 -0.000304098 -0.000074405 9 1 -0.000650118 -0.001256842 -0.000010551 10 1 -0.000125587 -0.000384755 -0.000423902 11 1 -0.000318365 0.000127729 -0.000030300 12 1 -0.000530124 0.000479474 0.000086588 13 1 0.000084163 -0.000142963 0.000204490 14 1 0.000014771 0.000010919 0.000003762 15 1 0.000074964 -0.000098331 -0.000132365 16 1 0.000048133 0.000104120 -0.000162022 17 1 0.000174224 -0.000083098 -0.000065535 18 1 -0.000024503 0.000248510 -0.000032486 19 1 -0.000078275 0.000155997 -0.000034023 20 1 -0.000050789 -0.000209963 0.000147250 ------------------------------------------------------------------- Cartesian Forces: Max 0.002120274 RMS 0.000492580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001294256 RMS 0.000238830 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 9 10 11 12 DE= -4.61D-05 DEPred=-5.47D-05 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 3.0183D+00 5.0150D-01 Trust test= 8.43D-01 RLast= 1.67D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00220 0.00306 0.00510 0.01122 0.01720 Eigenvalues --- 0.01926 0.02172 0.02497 0.03755 0.04060 Eigenvalues --- 0.04419 0.04676 0.04884 0.05235 0.05256 Eigenvalues --- 0.05400 0.05569 0.05717 0.06524 0.07046 Eigenvalues --- 0.07127 0.07393 0.07786 0.08311 0.09161 Eigenvalues --- 0.10631 0.11311 0.14713 0.15166 0.16144 Eigenvalues --- 0.16586 0.19229 0.19959 0.21161 0.24285 Eigenvalues --- 0.26400 0.27199 0.28552 0.28817 0.29201 Eigenvalues --- 0.30981 0.31654 0.31912 0.31926 0.31938 Eigenvalues --- 0.31947 0.31957 0.31968 0.32015 0.32069 Eigenvalues --- 0.32234 0.33547 0.34736 0.39343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-3.68837819D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95697 0.22079 -0.17776 Iteration 1 RMS(Cart)= 0.00351684 RMS(Int)= 0.00002086 Iteration 2 RMS(Cart)= 0.00000949 RMS(Int)= 0.00001951 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91869 -0.00001 0.00007 0.00025 0.00032 2.91901 R2 2.88920 0.00034 -0.00168 0.00098 -0.00070 2.88850 R3 2.05990 -0.00002 0.00030 -0.00015 0.00014 2.06004 R4 2.06492 -0.00025 0.00042 -0.00071 -0.00029 2.06463 R5 2.91785 0.00049 -0.00093 0.00163 0.00070 2.91856 R6 2.05963 -0.00019 0.00041 -0.00060 -0.00018 2.05945 R7 2.06072 -0.00020 0.00047 -0.00066 -0.00019 2.06053 R8 2.92381 -0.00020 0.00091 -0.00086 0.00006 2.92387 R9 2.06188 -0.00015 0.00037 -0.00043 -0.00006 2.06181 R10 2.06006 -0.00015 0.00036 -0.00053 -0.00016 2.05990 R11 3.10566 0.00040 0.00005 0.00159 0.00164 3.10730 R12 2.05977 -0.00017 0.00043 -0.00056 -0.00013 2.05964 R13 2.05271 -0.00000 0.00009 -0.00010 -0.00001 2.05271 R14 2.66807 -0.00016 0.00129 -0.00201 -0.00072 2.66735 R15 2.06008 -0.00055 0.00119 -0.00208 -0.00089 2.05919 R16 2.73826 0.00084 0.00003 0.00228 0.00230 2.74056 R17 2.05728 0.00022 -0.00034 0.00080 0.00046 2.05775 R18 2.08661 0.00022 0.00028 0.00038 0.00066 2.08726 R19 2.07335 -0.00129 0.00013 -0.00304 -0.00291 2.07044 R20 2.05307 0.00012 0.00044 0.00015 0.00060 2.05366 A1 1.83723 -0.00026 0.00083 -0.00103 -0.00021 1.83702 A2 1.97842 0.00009 -0.00067 0.00084 0.00017 1.97860 A3 1.93185 0.00002 0.00035 -0.00065 -0.00030 1.93155 A4 1.92831 0.00017 -0.00037 0.00078 0.00042 1.92873 A5 1.90969 0.00008 -0.00038 0.00099 0.00061 1.91029 A6 1.87808 -0.00010 0.00023 -0.00087 -0.00064 1.87744 A7 1.85281 -0.00006 0.00043 -0.00015 0.00028 1.85309 A8 1.92906 0.00004 0.00031 -0.00039 -0.00009 1.92897 A9 1.93214 -0.00000 -0.00044 0.00071 0.00028 1.93242 A10 1.95723 0.00000 0.00026 -0.00097 -0.00070 1.95652 A11 1.92300 0.00005 -0.00063 0.00109 0.00045 1.92345 A12 1.87063 -0.00003 0.00004 -0.00026 -0.00021 1.87042 A13 1.88553 0.00037 -0.00062 0.00160 0.00098 1.88651 A14 1.97024 0.00001 0.00008 0.00015 0.00023 1.97047 A15 1.93447 -0.00011 -0.00023 0.00056 0.00033 1.93480 A16 1.89332 -0.00020 0.00056 -0.00144 -0.00087 1.89245 A17 1.89523 -0.00015 0.00034 -0.00136 -0.00101 1.89422 A18 1.88347 0.00008 -0.00010 0.00036 0.00026 1.88373 A19 1.74154 -0.00042 0.00071 -0.00246 -0.00176 1.73978 A20 1.94110 0.00005 -0.00053 -0.00050 -0.00103 1.94007 A21 1.99615 0.00011 -0.00091 0.00086 -0.00005 1.99610 A22 1.93075 0.00018 -0.00127 0.00285 0.00159 1.93233 A23 1.93712 0.00017 0.00167 -0.00089 0.00079 1.93791 A24 1.91186 -0.00010 0.00032 0.00009 0.00041 1.91228 A25 1.77289 0.00039 0.00006 0.00219 0.00226 1.77515 A26 2.09634 -0.00007 0.00156 -0.00002 0.00154 2.09788 A27 2.00378 -0.00025 0.00139 -0.00257 -0.00118 2.00261 A28 1.68037 -0.00026 -0.00196 -0.00237 -0.00433 1.67604 A29 1.85410 -0.00002 0.00138 -0.00193 -0.00058 1.85352 A30 1.98674 0.00026 -0.00258 0.00399 0.00138 1.98812 A31 2.20184 -0.00017 -0.00044 -0.00074 -0.00119 2.20064 A32 2.04487 -0.00012 0.00065 -0.00055 0.00010 2.04497 A33 2.03510 0.00029 -0.00001 0.00116 0.00113 2.03623 A34 1.83431 -0.00046 -0.00268 -0.00239 -0.00512 1.82919 A35 1.92818 0.00086 0.00288 0.00335 0.00624 1.93442 A36 1.99615 0.00019 -0.00322 0.00295 -0.00032 1.99583 A37 1.81118 0.00001 0.00571 -0.00215 0.00358 1.81477 A38 1.91785 -0.00034 -0.00162 -0.00324 -0.00498 1.91287 A39 1.96246 -0.00031 -0.00029 0.00060 0.00031 1.96277 D1 0.37867 -0.00007 -0.00090 -0.00329 -0.00419 0.37447 D2 2.50508 -0.00008 -0.00013 -0.00478 -0.00491 2.50016 D3 -1.70818 -0.00009 -0.00016 -0.00490 -0.00506 -1.71324 D4 2.48810 0.00002 -0.00118 -0.00253 -0.00371 2.48439 D5 -1.66867 0.00001 -0.00042 -0.00402 -0.00444 -1.67311 D6 0.40126 0.00000 -0.00044 -0.00413 -0.00458 0.39668 D7 -1.68301 -0.00003 -0.00109 -0.00354 -0.00463 -1.68765 D8 0.44340 -0.00004 -0.00033 -0.00503 -0.00536 0.43804 D9 2.51333 -0.00005 -0.00036 -0.00514 -0.00550 2.50783 D10 -0.69424 -0.00004 0.00155 0.00123 0.00278 -0.69146 D11 -2.51552 0.00006 0.00330 0.00269 0.00600 -2.50951 D12 1.29797 0.00006 0.00380 -0.00085 0.00293 1.30090 D13 -2.83622 -0.00008 0.00205 0.00041 0.00246 -2.83375 D14 1.62570 0.00001 0.00380 0.00187 0.00568 1.63138 D15 -0.84400 0.00002 0.00430 -0.00167 0.00262 -0.84139 D16 1.38230 -0.00012 0.00222 0.00041 0.00262 1.38492 D17 -0.43897 -0.00002 0.00397 0.00186 0.00584 -0.43313 D18 -2.90867 -0.00002 0.00446 -0.00168 0.00277 -2.90590 D19 0.11839 0.00004 0.00012 0.00352 0.00363 0.12202 D20 2.21193 0.00004 0.00045 0.00289 0.00334 2.21527 D21 -1.95604 0.00006 0.00021 0.00387 0.00408 -1.95196 D22 -1.98994 0.00002 -0.00069 0.00466 0.00396 -1.98598 D23 0.10360 0.00002 -0.00036 0.00403 0.00367 0.10727 D24 2.21882 0.00004 -0.00060 0.00501 0.00441 2.22322 D25 2.21119 0.00002 -0.00049 0.00488 0.00438 2.21558 D26 -1.97845 0.00002 -0.00016 0.00425 0.00409 -1.97436 D27 0.13676 0.00004 -0.00040 0.00523 0.00483 0.14159 D28 -0.52189 0.00008 0.00085 -0.00191 -0.00105 -0.52294 D29 1.51607 0.00009 -0.00043 -0.00013 -0.00056 1.51551 D30 -2.59008 0.00008 -0.00115 0.00026 -0.00089 -2.59097 D31 -2.66317 -0.00003 0.00079 -0.00219 -0.00139 -2.66456 D32 -0.62521 -0.00002 -0.00050 -0.00041 -0.00090 -0.62611 D33 1.55182 -0.00003 -0.00122 -0.00002 -0.00123 1.55059 D34 1.57732 0.00007 0.00042 -0.00109 -0.00067 1.57665 D35 -2.66790 0.00008 -0.00087 0.00069 -0.00018 -2.66808 D36 -0.49087 0.00007 -0.00159 0.00108 -0.00051 -0.49138 D37 0.74107 -0.00002 -0.00138 0.00046 -0.00092 0.74015 D38 2.87962 -0.00008 -0.00033 0.00027 -0.00007 2.87955 D39 -1.35995 0.00009 -0.00352 0.00312 -0.00040 -1.36035 D40 -1.30466 0.00006 -0.00064 0.00118 0.00054 -1.30412 D41 0.83389 0.00000 0.00041 0.00099 0.00140 0.83528 D42 2.87750 0.00018 -0.00278 0.00385 0.00106 2.87856 D43 2.85246 -0.00005 -0.00132 -0.00029 -0.00161 2.85085 D44 -1.29219 -0.00011 -0.00027 -0.00048 -0.00075 -1.29294 D45 0.75143 0.00006 -0.00346 0.00238 -0.00109 0.75034 D46 -2.75264 0.00007 0.00227 -0.00525 -0.00298 -2.75562 D47 0.44754 0.00009 -0.00120 -0.00249 -0.00370 0.44383 D48 1.65795 -0.00019 0.00295 -0.00634 -0.00335 1.65461 D49 -1.42505 -0.00018 -0.00052 -0.00358 -0.00407 -1.42913 D50 -0.27685 -0.00011 0.00326 -0.00408 -0.00085 -0.27770 D51 2.92333 -0.00010 -0.00022 -0.00132 -0.00158 2.92175 D52 2.04501 -0.00019 -0.00393 0.00210 -0.00177 2.04324 D53 -2.29486 -0.00004 0.00261 -0.00013 0.00247 -2.29239 D54 -0.05978 0.00044 0.00207 0.00605 0.00808 -0.05170 D55 -1.15488 -0.00021 -0.00043 -0.00070 -0.00107 -1.15595 D56 0.78844 -0.00006 0.00611 -0.00293 0.00316 0.79160 D57 3.02352 0.00041 0.00557 0.00325 0.00877 3.03229 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.011664 0.001800 NO RMS Displacement 0.003517 0.001200 NO Predicted change in Energy=-1.821268D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017882 -0.099759 -0.057808 2 6 0 -0.038248 -0.088738 1.486691 3 6 0 1.434965 0.027191 1.935553 4 6 0 2.303547 0.262685 0.676953 5 6 0 1.396804 -0.536037 -0.438226 6 6 0 2.030855 0.019550 -1.570318 7 6 0 3.126531 -0.573381 -2.312698 8 1 0 2.719344 -0.749709 -3.324181 9 1 0 3.928071 0.156051 -2.473525 10 1 0 3.493488 -1.509023 -1.899242 11 1 0 1.703362 1.008104 -1.888504 12 1 0 1.601477 -1.596470 -0.293352 13 1 0 2.365904 1.323545 0.434869 14 1 0 3.304038 -0.155891 0.738124 15 1 0 1.603542 0.851522 2.630160 16 1 0 1.766956 -0.891873 2.418581 17 1 0 -0.645336 0.738050 1.854879 18 1 0 -0.478479 -1.008360 1.873260 19 1 0 -0.755650 -0.772689 -0.495117 20 1 0 -0.208767 0.900710 -0.453154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544672 0.000000 3 C 2.469892 1.544433 0.000000 4 C 2.461762 2.502635 1.547245 0.000000 5 C 1.528527 2.442285 2.439981 1.644313 0.000000 6 C 2.549362 3.692996 3.556160 2.276774 1.411499 7 C 3.898228 4.968507 4.611910 3.211591 2.550881 8 H 4.310921 5.584415 5.469735 4.148120 3.181746 9 H 4.633754 5.610252 5.066769 3.546260 3.320955 10 H 4.207924 5.094596 4.615530 3.345398 2.734475 11 H 2.746177 3.953253 3.956973 2.738145 2.140480 12 H 2.217645 2.851405 2.762610 2.211527 1.089678 13 H 2.819745 2.980071 2.190715 1.089915 2.271452 14 H 3.416403 3.425746 2.227283 1.086245 2.272851 15 H 3.280110 2.210675 1.091064 2.156792 3.373878 16 H 3.153663 2.184538 1.090051 2.157360 2.902581 17 H 2.180365 1.089815 2.199882 3.210824 3.324450 18 H 2.183284 1.090387 2.176583 3.284262 3.013759 19 H 1.090126 2.215856 3.368495 3.435758 2.166172 20 H 1.092554 2.184281 3.028334 2.827709 2.154605 6 7 8 9 10 6 C 0.000000 7 C 1.450242 0.000000 8 H 2.035145 1.104533 0.000000 9 H 2.105670 1.095629 1.733505 0.000000 10 H 2.141033 1.086752 1.790617 1.814149 0.000000 11 H 1.088914 2.169434 2.486623 2.453075 3.088785 12 H 2.103931 2.729517 3.339544 3.638341 2.483190 13 H 2.415251 3.424325 4.307408 3.501737 3.839656 14 H 2.642097 3.084367 4.146904 3.286550 2.970279 15 H 4.303346 5.364856 6.266030 5.651081 5.446058 16 H 4.100201 4.933039 5.822935 5.449886 4.690989 17 H 4.405702 5.771961 6.352729 6.323753 6.022676 18 H 4.383102 5.541439 6.107894 6.298260 5.500814 19 H 3.090034 4.291231 4.481040 5.168550 4.535298 20 H 2.653376 4.093295 4.420465 4.663673 4.648082 11 12 13 14 15 11 H 0.000000 12 H 3.055928 0.000000 13 H 2.436499 3.105019 0.000000 14 H 3.288802 2.457219 1.777860 0.000000 15 H 4.522477 3.813082 2.371350 2.736122 0.000000 16 H 4.707965 2.806852 3.033468 2.393371 1.763773 17 H 4.427440 3.887550 3.380355 4.200455 2.381468 18 H 4.793477 3.060441 3.949337 4.040133 2.892554 19 H 3.340582 2.505069 3.873393 4.287469 4.239246 20 H 2.393324 3.088434 2.756140 3.856857 3.576829 16 17 18 19 20 16 H 0.000000 17 H 2.965394 0.000000 18 H 2.313638 1.754460 0.000000 19 H 3.855824 2.795886 2.396158 0.000000 20 H 3.919654 2.354584 3.021505 1.760995 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803888 -1.269575 -0.100210 2 6 0 -2.110748 -0.467518 0.086429 3 6 0 -1.704544 1.022539 0.087934 4 6 0 -0.202478 1.111373 -0.272447 5 6 0 0.314171 -0.324658 0.339641 6 6 0 1.556128 -0.333471 -0.331026 7 6 0 2.819662 0.135064 0.204847 8 1 0 3.463980 -0.761613 0.233429 9 1 0 3.322273 0.799548 -0.506661 10 1 0 2.751870 0.567102 1.199722 11 1 0 1.560671 -0.676395 -1.364523 12 1 0 0.395112 -0.184315 1.417207 13 1 0 -0.058284 1.144419 -1.352277 14 1 0 0.320953 1.943255 0.190067 15 1 0 -2.267958 1.616908 -0.632975 16 1 0 -1.850921 1.463687 1.073923 17 1 0 -2.818028 -0.698890 -0.709761 18 1 0 -2.591680 -0.727717 1.029798 19 1 0 -0.775615 -2.191387 0.481028 20 1 0 -0.662190 -1.537125 -1.149978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6782152 1.7022212 1.4332479 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 313.0525374746 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 -0.803888 -1.269575 -0.100210 2 C 2 1.9255 1.100 -2.110748 -0.467518 0.086429 3 C 3 1.9255 1.100 -1.704544 1.022539 0.087934 4 C 4 1.9255 1.100 -0.202478 1.111373 -0.272447 5 C 5 1.9255 1.100 0.314171 -0.324658 0.339641 6 C 6 1.9255 1.100 1.556128 -0.333471 -0.331026 7 C 7 1.9255 1.100 2.819662 0.135064 0.204847 8 H 8 1.4430 1.100 3.463980 -0.761613 0.233429 9 H 9 1.4430 1.100 3.322273 0.799548 -0.506661 10 H 10 1.4430 1.100 2.751870 0.567102 1.199722 11 H 11 1.4430 1.100 1.560671 -0.676395 -1.364523 12 H 12 1.4430 1.100 0.395112 -0.184315 1.417207 13 H 13 1.4430 1.100 -0.058284 1.144419 -1.352277 14 H 14 1.4430 1.100 0.320953 1.943255 0.190067 15 H 15 1.4430 1.100 -2.267958 1.616908 -0.632975 16 H 16 1.4430 1.100 -1.850921 1.463687 1.073923 17 H 17 1.4430 1.100 -2.818028 -0.698890 -0.709761 18 H 18 1.4430 1.100 -2.591680 -0.727717 1.029798 19 H 19 1.4430 1.100 -0.775615 -2.191387 0.481028 20 H 20 1.4430 1.100 -0.662190 -1.537125 -1.149978 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.95D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000102 0.000059 0.000685 Ang= -0.08 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= 6203532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1427. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1161 122. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1427. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1325 1299. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.431771436 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 -0.000309913 -0.000029543 -0.000129708 2 6 -0.000407226 -0.000117945 0.000145475 3 6 0.000146716 0.000040537 -0.000085459 4 6 0.000438241 0.000396525 0.000192958 5 6 0.000366838 -0.000500005 -0.000174628 6 6 -0.000242147 0.000065938 -0.000013458 7 6 0.000753760 0.000697025 0.000461622 8 1 -0.000081058 -0.000105054 -0.000128271 9 1 -0.000350062 -0.000534921 -0.000105270 10 1 -0.000071700 -0.000066835 -0.000188300 11 1 -0.000136092 -0.000007484 0.000016718 12 1 -0.000328033 0.000225949 0.000091220 13 1 0.000096803 -0.000131119 0.000079070 14 1 -0.000038230 -0.000029638 -0.000048924 15 1 0.000017824 -0.000109581 -0.000076401 16 1 -0.000007902 0.000049026 -0.000101920 17 1 0.000136753 -0.000039141 -0.000051931 18 1 0.000016215 0.000186807 0.000012475 19 1 0.000023727 0.000118798 0.000002590 20 1 -0.000024514 -0.000109341 0.000102143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753760 RMS 0.000235449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578366 RMS 0.000113570 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 9 10 11 12 13 DE= -2.55D-05 DEPred=-1.82D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 3.0183D+00 8.9875D-02 Trust test= 1.40D+00 RLast= 3.00D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00183 0.00299 0.00507 0.01096 0.01692 Eigenvalues --- 0.01965 0.02085 0.02529 0.03776 0.04063 Eigenvalues --- 0.04513 0.04856 0.05147 0.05189 0.05337 Eigenvalues --- 0.05505 0.05639 0.05791 0.06529 0.06645 Eigenvalues --- 0.07141 0.07356 0.07816 0.08303 0.09193 Eigenvalues --- 0.10565 0.11308 0.14792 0.15252 0.15669 Eigenvalues --- 0.16162 0.18680 0.19857 0.21332 0.24512 Eigenvalues --- 0.26483 0.27129 0.28477 0.28880 0.29107 Eigenvalues --- 0.31117 0.31688 0.31907 0.31924 0.31930 Eigenvalues --- 0.31946 0.31956 0.31969 0.32008 0.32172 Eigenvalues --- 0.32388 0.33409 0.34888 0.35375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-2.13046663D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.63101 -1.31716 -0.34536 0.03151 Iteration 1 RMS(Cart)= 0.00798844 RMS(Int)= 0.00004756 Iteration 2 RMS(Cart)= 0.00005977 RMS(Int)= 0.00001284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91901 0.00003 0.00051 0.00026 0.00077 2.91978 R2 2.88850 0.00028 -0.00285 0.00242 -0.00043 2.88807 R3 2.06004 -0.00008 0.00027 -0.00041 -0.00015 2.05989 R4 2.06463 -0.00015 -0.00038 -0.00008 -0.00046 2.06417 R5 2.91856 0.00025 0.00113 -0.00071 0.00042 2.91898 R6 2.05945 -0.00013 -0.00034 -0.00004 -0.00039 2.05906 R7 2.06053 -0.00015 -0.00031 -0.00016 -0.00047 2.06006 R8 2.92387 -0.00007 0.00004 0.00008 0.00013 2.92400 R9 2.06181 -0.00013 -0.00010 -0.00022 -0.00032 2.06149 R10 2.05990 -0.00009 -0.00036 0.00008 -0.00028 2.05961 R11 3.10730 0.00028 0.00399 -0.00045 0.00354 3.11084 R12 2.05964 -0.00013 -0.00023 -0.00018 -0.00041 2.05923 R13 2.05271 -0.00004 -0.00011 -0.00012 -0.00023 2.05248 R14 2.66735 -0.00004 -0.00208 0.00138 -0.00070 2.66665 R15 2.05919 -0.00027 -0.00170 0.00047 -0.00123 2.05796 R16 2.74056 0.00018 0.00452 -0.00326 0.00126 2.74182 R17 2.05775 0.00003 0.00106 -0.00098 0.00008 2.05783 R18 2.08726 0.00015 0.00122 0.00015 0.00137 2.08864 R19 2.07044 -0.00058 -0.00475 0.00136 -0.00339 2.06705 R20 2.05366 -0.00004 0.00108 -0.00101 0.00007 2.05373 A1 1.83702 -0.00011 -0.00046 0.00131 0.00082 1.83785 A2 1.97860 0.00005 -0.00030 0.00054 0.00025 1.97885 A3 1.93155 -0.00001 -0.00021 -0.00067 -0.00088 1.93067 A4 1.92873 0.00006 0.00034 -0.00022 0.00012 1.92885 A5 1.91029 0.00005 0.00236 -0.00172 0.00065 1.91094 A6 1.87744 -0.00004 -0.00154 0.00064 -0.00091 1.87654 A7 1.85309 -0.00007 0.00039 -0.00057 -0.00020 1.85288 A8 1.92897 0.00004 -0.00037 0.00023 -0.00013 1.92884 A9 1.93242 0.00003 0.00031 0.00080 0.00112 1.93353 A10 1.95652 0.00001 -0.00120 0.00022 -0.00098 1.95554 A11 1.92345 0.00001 0.00144 -0.00113 0.00032 1.92377 A12 1.87042 -0.00002 -0.00054 0.00046 -0.00008 1.87034 A13 1.88651 0.00026 0.00180 -0.00028 0.00151 1.88802 A14 1.97047 -0.00003 0.00033 -0.00026 0.00007 1.97055 A15 1.93480 -0.00010 0.00116 -0.00125 -0.00008 1.93472 A16 1.89245 -0.00012 -0.00238 0.00164 -0.00074 1.89171 A17 1.89422 -0.00008 -0.00159 0.00043 -0.00116 1.89306 A18 1.88373 0.00005 0.00049 -0.00018 0.00031 1.88404 A19 1.73978 -0.00025 -0.00415 0.00113 -0.00303 1.73676 A20 1.94007 0.00006 -0.00169 0.00179 0.00010 1.94017 A21 1.99610 0.00009 0.00043 -0.00031 0.00012 1.99622 A22 1.93233 0.00012 0.00250 0.00012 0.00261 1.93494 A23 1.93791 0.00005 0.00131 -0.00191 -0.00060 1.93731 A24 1.91228 -0.00007 0.00134 -0.00068 0.00065 1.91292 A25 1.77515 0.00017 0.00417 -0.00213 0.00204 1.77719 A26 2.09788 -0.00005 0.00409 -0.00276 0.00133 2.09921 A27 2.00261 -0.00015 -0.00026 -0.00085 -0.00112 2.00148 A28 1.67604 -0.00015 -0.00883 0.00087 -0.00796 1.66808 A29 1.85352 0.00001 -0.00403 0.00306 -0.00097 1.85255 A30 1.98812 0.00018 0.00178 0.00252 0.00424 1.99235 A31 2.20064 0.00000 -0.00224 0.00154 -0.00070 2.19994 A32 2.04497 -0.00011 0.00117 -0.00126 -0.00009 2.04487 A33 2.03623 0.00011 0.00111 -0.00025 0.00086 2.03709 A34 1.82919 -0.00009 -0.01045 0.00428 -0.00617 1.82301 A35 1.93442 0.00034 0.00930 -0.00191 0.00736 1.94178 A36 1.99583 0.00007 0.00125 -0.00187 -0.00067 1.99517 A37 1.81477 -0.00011 0.00558 -0.00317 0.00243 1.81720 A38 1.91287 -0.00014 -0.00888 0.00313 -0.00578 1.90708 A39 1.96277 -0.00011 0.00223 -0.00012 0.00206 1.96483 D1 0.37447 -0.00003 -0.00758 -0.00132 -0.00890 0.36558 D2 2.50016 -0.00005 -0.00901 -0.00128 -0.01028 2.48988 D3 -1.71324 -0.00002 -0.00972 -0.00005 -0.00976 -1.72300 D4 2.48439 -0.00000 -0.00765 -0.00041 -0.00805 2.47634 D5 -1.67311 -0.00001 -0.00907 -0.00037 -0.00944 -1.68255 D6 0.39668 0.00001 -0.00978 0.00086 -0.00892 0.38776 D7 -1.68765 -0.00003 -0.01001 0.00031 -0.00969 -1.69734 D8 0.43804 -0.00004 -0.01143 0.00035 -0.01108 0.42696 D9 2.50783 -0.00002 -0.01214 0.00157 -0.01056 2.49727 D10 -0.69146 -0.00003 0.00420 0.00063 0.00484 -0.68663 D11 -2.50951 0.00005 0.01071 0.00196 0.01267 -2.49684 D12 1.30090 0.00001 0.00181 0.00261 0.00442 1.30533 D13 -2.83375 -0.00006 0.00466 -0.00071 0.00395 -2.82980 D14 1.63138 0.00003 0.01117 0.00062 0.01179 1.64317 D15 -0.84139 -0.00001 0.00227 0.00126 0.00354 -0.83785 D16 1.38492 -0.00008 0.00489 -0.00031 0.00459 1.38951 D17 -0.43313 0.00001 0.01140 0.00102 0.01243 -0.42070 D18 -2.90590 -0.00003 0.00250 0.00167 0.00418 -2.90172 D19 0.12202 0.00004 0.00763 0.00204 0.00968 0.13170 D20 2.21527 0.00005 0.00608 0.00374 0.00982 2.22509 D21 -1.95196 0.00003 0.00779 0.00241 0.01021 -1.94175 D22 -1.98598 0.00003 0.00853 0.00200 0.01053 -1.97544 D23 0.10727 0.00004 0.00698 0.00370 0.01068 0.11795 D24 2.22322 0.00002 0.00869 0.00237 0.01107 2.23429 D25 2.21558 0.00004 0.00902 0.00204 0.01106 2.22664 D26 -1.97436 0.00004 0.00747 0.00374 0.01121 -1.96315 D27 0.14159 0.00002 0.00918 0.00241 0.01160 0.15319 D28 -0.52294 0.00001 -0.00300 -0.00244 -0.00543 -0.52837 D29 1.51551 0.00004 -0.00296 -0.00103 -0.00399 1.51152 D30 -2.59097 0.00007 -0.00221 -0.00074 -0.00294 -2.59391 D31 -2.66456 -0.00004 -0.00306 -0.00294 -0.00599 -2.67056 D32 -0.62611 -0.00001 -0.00302 -0.00153 -0.00455 -0.63066 D33 1.55059 0.00002 -0.00227 -0.00123 -0.00350 1.54709 D34 1.57665 0.00001 -0.00147 -0.00386 -0.00533 1.57133 D35 -2.66808 0.00003 -0.00144 -0.00244 -0.00388 -2.67197 D36 -0.49138 0.00006 -0.00068 -0.00215 -0.00283 -0.49421 D37 0.74015 -0.00002 -0.00042 0.00051 0.00008 0.74024 D38 2.87955 -0.00007 0.00221 -0.00267 -0.00049 2.87906 D39 -1.36035 0.00007 -0.00039 0.00118 0.00081 -1.35955 D40 -1.30412 0.00000 0.00267 -0.00215 0.00052 -1.30360 D41 0.83528 -0.00005 0.00529 -0.00533 -0.00005 0.83523 D42 2.87856 0.00009 0.00270 -0.00148 0.00124 2.87980 D43 2.85085 -0.00003 -0.00164 -0.00005 -0.00169 2.84916 D44 -1.29294 -0.00008 0.00099 -0.00323 -0.00226 -1.29520 D45 0.75034 0.00006 -0.00161 0.00062 -0.00097 0.74937 D46 -2.75562 -0.00000 -0.00453 -0.00302 -0.00756 -2.76318 D47 0.44383 -0.00000 -0.00551 -0.00345 -0.00898 0.43486 D48 1.65461 -0.00010 -0.00504 -0.00023 -0.00527 1.64933 D49 -1.42913 -0.00010 -0.00602 -0.00066 -0.00668 -1.43581 D50 -0.27770 -0.00008 0.00356 -0.00484 -0.00126 -0.27896 D51 2.92175 -0.00008 0.00258 -0.00527 -0.00267 2.91908 D52 2.04324 -0.00006 -0.02293 0.00148 -0.02143 2.02181 D53 -2.29239 -0.00007 -0.01779 -0.00080 -0.01862 -2.31101 D54 -0.05170 0.00013 -0.00558 -0.00422 -0.00980 -0.06150 D55 -1.15595 -0.00006 -0.02195 0.00188 -0.02005 -1.17600 D56 0.79160 -0.00008 -0.01681 -0.00040 -0.01724 0.77436 D57 3.03229 0.00013 -0.00460 -0.00382 -0.00842 3.02387 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.023817 0.001800 NO RMS Displacement 0.007993 0.001200 NO Predicted change in Energy=-1.070644D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021253 -0.103048 -0.058502 2 6 0 -0.038642 -0.084134 1.486363 3 6 0 1.436535 0.023115 1.931686 4 6 0 2.304687 0.259957 0.672958 5 6 0 1.392821 -0.539048 -0.440601 6 6 0 2.030160 0.021995 -1.567683 7 6 0 3.132045 -0.565879 -2.306188 8 1 0 2.717609 -0.759435 -3.312358 9 1 0 3.926891 0.164946 -2.481091 10 1 0 3.505665 -1.496419 -1.887132 11 1 0 1.699626 1.009765 -1.885311 12 1 0 1.596828 -1.598820 -0.294865 13 1 0 2.368572 1.320996 0.433055 14 1 0 3.304134 -0.161086 0.732036 15 1 0 1.610860 0.843491 2.629282 16 1 0 1.765628 -0.899599 2.409368 17 1 0 -0.637651 0.749683 1.851312 18 1 0 -0.485476 -0.997517 1.879387 19 1 0 -0.759303 -0.778548 -0.491151 20 1 0 -0.215214 0.895063 -0.457620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545079 0.000000 3 C 2.470205 1.544655 0.000000 4 C 2.465118 2.504239 1.547313 0.000000 5 C 1.528300 2.443200 2.438378 1.646185 0.000000 6 C 2.549815 3.690312 3.549363 2.269904 1.411129 7 C 3.899948 4.966767 4.602308 3.200287 2.550693 8 H 4.303462 5.575005 5.454680 4.134297 3.170271 9 H 4.639892 5.614996 5.068983 3.548042 3.328771 10 H 4.210050 5.092851 4.601484 3.328854 2.733701 11 H 2.745361 3.947959 3.951223 2.733688 2.140126 12 H 2.216166 2.853386 2.759329 2.211967 1.089025 13 H 2.825030 2.979686 2.190682 1.089697 2.274891 14 H 3.418556 3.427693 2.227334 1.086123 2.273995 15 H 3.283887 2.210793 1.090892 2.156179 3.373890 16 H 3.149258 2.184562 1.089901 2.156449 2.896776 17 H 2.180478 1.089610 2.199229 3.207133 3.322124 18 H 2.184261 1.090137 2.176822 3.289639 3.020024 19 H 1.090047 2.216332 3.366676 3.438267 2.165999 20 H 1.092310 2.183821 3.032714 2.833985 2.154702 6 7 8 9 10 6 C 0.000000 7 C 1.450908 0.000000 8 H 2.031529 1.105260 0.000000 9 H 2.110056 1.093835 1.734315 0.000000 10 H 2.141202 1.086787 1.787582 1.813933 0.000000 11 H 1.088958 2.170625 2.490547 2.455480 3.089133 12 H 2.105916 2.732998 3.326557 3.649609 2.487862 13 H 2.409332 3.412717 4.298621 3.501008 3.822836 14 H 2.635382 3.069898 4.130274 3.289120 2.946824 15 H 4.297113 5.353427 6.252787 5.651578 5.428025 16 H 4.090996 4.920867 5.802074 5.451688 4.673739 17 H 4.397303 5.764210 6.340244 6.320338 6.015647 18 H 4.387497 5.549037 6.104970 6.311424 5.510425 19 H 3.095302 4.299090 4.477554 5.177881 4.544673 20 H 2.652582 4.093372 4.414560 4.667391 4.648401 11 12 13 14 15 11 H 0.000000 12 H 3.056927 0.000000 13 H 2.432935 3.106571 0.000000 14 H 3.285704 2.456929 1.777986 0.000000 15 H 4.518526 3.809949 2.371825 2.734208 0.000000 16 H 4.700457 2.798264 3.033216 2.392874 1.763711 17 H 4.415071 3.887729 3.372719 4.197613 2.381143 18 H 4.793413 3.070005 3.951326 4.046873 2.888993 19 H 3.344858 2.502544 3.878898 4.288236 4.240965 20 H 2.391249 3.086979 2.765985 3.862195 3.586944 16 17 18 19 20 16 H 0.000000 17 H 2.967711 0.000000 18 H 2.314722 1.754039 0.000000 19 H 3.847459 2.799540 2.396327 0.000000 20 H 3.919715 2.351755 3.019355 1.760151 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.808486 -1.270849 -0.096174 2 6 0 -2.112616 -0.461359 0.080575 3 6 0 -1.697425 1.026427 0.088818 4 6 0 -0.195019 1.110259 -0.271636 5 6 0 0.312888 -0.329931 0.343024 6 6 0 1.552556 -0.337122 -0.331110 7 6 0 2.816588 0.136300 0.201082 8 1 0 3.451450 -0.767176 0.248859 9 1 0 3.329790 0.785486 -0.514220 10 1 0 2.747569 0.578880 1.191266 11 1 0 1.555048 -0.683698 -1.363442 12 1 0 0.392083 -0.188493 1.419917 13 1 0 -0.050738 1.143999 -1.351212 14 1 0 0.331736 1.938996 0.192462 15 1 0 -2.257536 1.627501 -0.628839 16 1 0 -1.840250 1.463578 1.076939 17 1 0 -2.813332 -0.685951 -0.723046 18 1 0 -2.604671 -0.720489 1.018195 19 1 0 -0.787199 -2.190023 0.489378 20 1 0 -0.664870 -1.544954 -1.143733 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6717192 1.7057765 1.4351331 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 313.1218101244 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 -0.808486 -1.270849 -0.096174 2 C 2 1.9255 1.100 -2.112616 -0.461359 0.080575 3 C 3 1.9255 1.100 -1.697425 1.026427 0.088818 4 C 4 1.9255 1.100 -0.195019 1.110259 -0.271636 5 C 5 1.9255 1.100 0.312888 -0.329931 0.343024 6 C 6 1.9255 1.100 1.552556 -0.337122 -0.331110 7 C 7 1.9255 1.100 2.816588 0.136300 0.201082 8 H 8 1.4430 1.100 3.451450 -0.767176 0.248859 9 H 9 1.4430 1.100 3.329790 0.785486 -0.514220 10 H 10 1.4430 1.100 2.747569 0.578880 1.191266 11 H 11 1.4430 1.100 1.555048 -0.683698 -1.363442 12 H 12 1.4430 1.100 0.392083 -0.188493 1.419917 13 H 13 1.4430 1.100 -0.050738 1.143999 -1.351212 14 H 14 1.4430 1.100 0.331736 1.938996 0.192462 15 H 15 1.4430 1.100 -2.257536 1.627501 -0.628839 16 H 16 1.4430 1.100 -1.840250 1.463578 1.076939 17 H 17 1.4430 1.100 -2.813332 -0.685951 -0.723046 18 H 18 1.4430 1.100 -2.604671 -0.720489 1.018195 19 H 19 1.4430 1.100 -0.787199 -2.190023 0.489378 20 H 20 1.4430 1.100 -0.664870 -1.544954 -1.143733 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.91D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000502 0.000202 0.001193 Ang= 0.15 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1434 13. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1401 252. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.431785738 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.000149476 0.000052787 0.000024197 2 6 -0.000090196 -0.000045563 0.000007486 3 6 0.000111456 0.000092221 -0.000080118 4 6 0.000072207 0.000106832 0.000248904 5 6 -0.000012962 0.000048996 -0.000282915 6 6 0.000125408 0.000010498 0.000052835 7 6 -0.000321156 -0.000171383 0.000105066 8 1 0.000043680 -0.000001000 -0.000052022 9 1 0.000081703 0.000087606 -0.000032602 10 1 0.000049823 -0.000018142 -0.000050694 11 1 -0.000085683 -0.000069764 0.000049353 12 1 0.000015108 -0.000088368 -0.000018984 13 1 0.000049049 -0.000011173 -0.000003299 14 1 -0.000015048 -0.000042430 -0.000003124 15 1 -0.000000106 -0.000051669 0.000046921 16 1 0.000000497 -0.000037402 -0.000046676 17 1 0.000058929 0.000055687 -0.000041017 18 1 0.000000912 0.000054651 0.000057694 19 1 0.000051294 0.000006488 0.000010064 20 1 0.000014561 0.000021128 0.000008931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321156 RMS 0.000088154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214823 RMS 0.000044175 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 9 10 11 12 13 14 DE= -1.43D-05 DEPred=-1.07D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 3.0183D+00 2.0766D-01 Trust test= 1.34D+00 RLast= 6.92D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00151 0.00304 0.00501 0.01110 0.01715 Eigenvalues --- 0.01964 0.02038 0.02550 0.03784 0.04055 Eigenvalues --- 0.04505 0.04874 0.05098 0.05210 0.05377 Eigenvalues --- 0.05479 0.05663 0.05940 0.06487 0.06794 Eigenvalues --- 0.07147 0.07348 0.07832 0.08300 0.09246 Eigenvalues --- 0.10543 0.11288 0.14620 0.15097 0.15841 Eigenvalues --- 0.16489 0.18637 0.19775 0.21744 0.24510 Eigenvalues --- 0.26378 0.27072 0.28265 0.28936 0.29496 Eigenvalues --- 0.31166 0.31701 0.31906 0.31925 0.31942 Eigenvalues --- 0.31947 0.31959 0.31972 0.32041 0.32122 Eigenvalues --- 0.32393 0.33515 0.34869 0.36693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 RFO step: Lambda=-4.13639012D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96837 0.79798 -0.68960 -0.12339 0.04665 Iteration 1 RMS(Cart)= 0.00224912 RMS(Int)= 0.00000906 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000863 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91978 0.00001 0.00020 -0.00005 0.00015 2.91993 R2 2.88807 0.00009 -0.00051 0.00058 0.00007 2.88813 R3 2.05989 -0.00003 0.00005 -0.00012 -0.00006 2.05983 R4 2.06417 0.00000 -0.00028 0.00020 -0.00008 2.06408 R5 2.91898 0.00006 0.00073 -0.00057 0.00016 2.91914 R6 2.05906 -0.00001 -0.00023 0.00013 -0.00010 2.05897 R7 2.06006 -0.00001 -0.00024 0.00013 -0.00011 2.05995 R8 2.92400 -0.00008 -0.00018 -0.00006 -0.00024 2.92376 R9 2.06149 -0.00001 -0.00012 0.00005 -0.00007 2.06142 R10 2.05961 0.00001 -0.00022 0.00016 -0.00006 2.05956 R11 3.11084 0.00021 0.00141 -0.00030 0.00111 3.11195 R12 2.05923 0.00000 -0.00019 0.00010 -0.00008 2.05914 R13 2.05248 -0.00001 -0.00004 -0.00001 -0.00005 2.05242 R14 2.66665 -0.00014 -0.00101 0.00055 -0.00046 2.66619 R15 2.05796 0.00009 -0.00096 0.00088 -0.00008 2.05787 R16 2.74182 -0.00005 0.00188 -0.00174 0.00014 2.74196 R17 2.05783 -0.00005 0.00049 -0.00048 0.00001 2.05785 R18 2.08864 0.00002 0.00043 -0.00019 0.00024 2.08888 R19 2.06705 0.00014 -0.00215 0.00183 -0.00032 2.06673 R20 2.05373 0.00001 0.00038 -0.00037 0.00001 2.05374 A1 1.83785 -0.00000 -0.00040 0.00083 0.00042 1.83826 A2 1.97885 0.00002 0.00015 -0.00005 0.00011 1.97896 A3 1.93067 -0.00000 -0.00022 -0.00004 -0.00025 1.93041 A4 1.92885 -0.00003 0.00033 -0.00048 -0.00016 1.92869 A5 1.91094 0.00000 0.00082 -0.00082 0.00001 1.91095 A6 1.87654 0.00001 -0.00062 0.00050 -0.00012 1.87642 A7 1.85288 0.00001 0.00011 -0.00002 0.00008 1.85296 A8 1.92884 -0.00001 -0.00018 -0.00009 -0.00026 1.92858 A9 1.93353 0.00001 0.00025 0.00017 0.00041 1.93395 A10 1.95554 -0.00001 -0.00058 0.00028 -0.00029 1.95525 A11 1.92377 -0.00002 0.00063 -0.00060 0.00004 1.92380 A12 1.87034 0.00001 -0.00021 0.00025 0.00004 1.87037 A13 1.88802 0.00004 0.00088 -0.00055 0.00033 1.88835 A14 1.97055 -0.00001 0.00015 -0.00014 0.00001 1.97056 A15 1.93472 -0.00002 0.00044 -0.00052 -0.00008 1.93463 A16 1.89171 -0.00000 -0.00098 0.00099 0.00001 1.89172 A17 1.89306 -0.00001 -0.00081 0.00044 -0.00036 1.89269 A18 1.88404 0.00001 0.00023 -0.00015 0.00008 1.88412 A19 1.73676 -0.00001 -0.00168 0.00100 -0.00069 1.73607 A20 1.94017 -0.00001 -0.00068 0.00090 0.00023 1.94040 A21 1.99622 0.00002 0.00027 -0.00027 0.00001 1.99623 A22 1.93494 0.00002 0.00140 -0.00081 0.00058 1.93553 A23 1.93731 -0.00001 0.00025 -0.00060 -0.00035 1.93695 A24 1.91292 -0.00000 0.00037 -0.00018 0.00018 1.91310 A25 1.77719 -0.00003 0.00176 -0.00115 0.00061 1.77780 A26 2.09921 -0.00004 0.00113 -0.00095 0.00018 2.09939 A27 2.00148 0.00002 -0.00082 0.00075 -0.00008 2.00140 A28 1.66808 0.00006 -0.00301 0.00197 -0.00103 1.66705 A29 1.85255 -0.00001 -0.00139 0.00072 -0.00065 1.85189 A30 1.99235 0.00000 0.00140 -0.00080 0.00058 1.99293 A31 2.19994 0.00010 -0.00086 0.00102 0.00017 2.20011 A32 2.04487 -0.00015 0.00015 -0.00051 -0.00036 2.04451 A33 2.03709 0.00005 0.00069 -0.00047 0.00022 2.03731 A34 1.82301 0.00009 -0.00358 0.00290 -0.00067 1.82235 A35 1.94178 -0.00008 0.00371 -0.00304 0.00065 1.94244 A36 1.99517 0.00012 0.00088 -0.00014 0.00072 1.99588 A37 1.81720 -0.00005 0.00133 -0.00148 -0.00014 1.81706 A38 1.90708 -0.00005 -0.00343 0.00262 -0.00081 1.90627 A39 1.96483 -0.00004 0.00061 -0.00052 0.00005 1.96488 D1 0.36558 -0.00000 -0.00289 -0.00078 -0.00366 0.36192 D2 2.48988 -0.00001 -0.00362 -0.00049 -0.00411 2.48576 D3 -1.72300 0.00001 -0.00384 -0.00014 -0.00397 -1.72697 D4 2.47634 -0.00002 -0.00267 -0.00084 -0.00351 2.47283 D5 -1.68255 -0.00003 -0.00340 -0.00056 -0.00396 -1.68651 D6 0.38776 -0.00002 -0.00362 -0.00020 -0.00382 0.38393 D7 -1.69734 0.00000 -0.00352 -0.00026 -0.00377 -1.70111 D8 0.42696 -0.00001 -0.00426 0.00002 -0.00423 0.42273 D9 2.49727 0.00001 -0.00448 0.00038 -0.00409 2.49317 D10 -0.68663 0.00003 0.00156 0.00076 0.00232 -0.68431 D11 -2.49684 -0.00001 0.00365 -0.00054 0.00311 -2.49373 D12 1.30533 0.00000 0.00062 0.00125 0.00187 1.30720 D13 -2.82980 0.00002 0.00144 0.00057 0.00202 -2.82778 D14 1.64317 -0.00002 0.00353 -0.00072 0.00281 1.64598 D15 -0.83785 -0.00000 0.00050 0.00106 0.00157 -0.83628 D16 1.38951 0.00002 0.00150 0.00076 0.00226 1.39177 D17 -0.42070 -0.00001 0.00359 -0.00054 0.00305 -0.41766 D18 -2.90172 0.00000 0.00056 0.00125 0.00181 -2.89991 D19 0.13170 0.00002 0.00282 0.00089 0.00371 0.13541 D20 2.22509 0.00004 0.00228 0.00167 0.00395 2.22904 D21 -1.94175 0.00002 0.00300 0.00100 0.00400 -1.93775 D22 -1.97544 0.00003 0.00330 0.00084 0.00415 -1.97129 D23 0.11795 0.00004 0.00277 0.00162 0.00439 0.12234 D24 2.23429 0.00003 0.00348 0.00095 0.00444 2.23873 D25 2.22664 0.00003 0.00352 0.00075 0.00427 2.23091 D26 -1.96315 0.00005 0.00299 0.00153 0.00451 -1.95864 D27 0.15319 0.00003 0.00370 0.00086 0.00456 0.15775 D28 -0.52837 -0.00001 -0.00110 -0.00088 -0.00198 -0.53035 D29 1.51152 0.00001 -0.00064 -0.00094 -0.00158 1.50993 D30 -2.59391 0.00001 -0.00049 -0.00066 -0.00115 -2.59506 D31 -2.67056 -0.00001 -0.00122 -0.00098 -0.00220 -2.67275 D32 -0.63066 0.00000 -0.00077 -0.00104 -0.00180 -0.63247 D33 1.54709 0.00001 -0.00062 -0.00075 -0.00137 1.54572 D34 1.57133 -0.00002 -0.00052 -0.00158 -0.00210 1.56923 D35 -2.67197 -0.00000 -0.00006 -0.00164 -0.00170 -2.67367 D36 -0.49421 0.00000 0.00009 -0.00135 -0.00127 -0.49548 D37 0.74024 -0.00001 -0.00017 -0.00010 -0.00027 0.73997 D38 2.87906 -0.00004 0.00053 -0.00077 -0.00025 2.87882 D39 -1.35955 -0.00002 0.00052 -0.00070 -0.00018 -1.35973 D40 -1.30360 -0.00000 0.00092 -0.00133 -0.00040 -1.30400 D41 0.83523 -0.00003 0.00162 -0.00200 -0.00038 0.83485 D42 2.87980 -0.00001 0.00161 -0.00193 -0.00032 2.87949 D43 2.84916 -0.00001 -0.00067 -0.00011 -0.00079 2.84837 D44 -1.29520 -0.00003 0.00003 -0.00079 -0.00077 -1.29597 D45 0.74937 -0.00001 0.00001 -0.00072 -0.00070 0.74867 D46 -2.76318 0.00000 -0.00248 0.00111 -0.00138 -2.76456 D47 0.43486 -0.00003 -0.00217 0.00030 -0.00188 0.43298 D48 1.64933 0.00001 -0.00297 0.00149 -0.00150 1.64784 D49 -1.43581 -0.00002 -0.00266 0.00067 -0.00199 -1.43781 D50 -0.27896 -0.00001 -0.00029 -0.00012 -0.00038 -0.27934 D51 2.91908 -0.00003 0.00003 -0.00093 -0.00088 2.91820 D52 2.02181 0.00003 -0.00408 0.00167 -0.00240 2.01941 D53 -2.31101 -0.00002 -0.00277 0.00016 -0.00263 -2.31364 D54 -0.06150 -0.00004 0.00203 -0.00339 -0.00135 -0.06285 D55 -1.17600 0.00005 -0.00441 0.00248 -0.00192 -1.17792 D56 0.77436 0.00001 -0.00310 0.00097 -0.00215 0.77221 D57 3.02387 -0.00002 0.00169 -0.00259 -0.00088 3.02300 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008759 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-1.475893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.021981 -0.104381 -0.058616 2 6 0 -0.038811 -0.082189 1.486291 3 6 0 1.436844 0.022001 1.931053 4 6 0 2.305099 0.259249 0.672625 5 6 0 1.392241 -0.539826 -0.440942 6 6 0 2.029712 0.022061 -1.567224 7 6 0 3.132924 -0.564237 -2.305143 8 1 0 2.718019 -0.760123 -3.310808 9 1 0 3.926064 0.167741 -2.481890 10 1 0 3.508821 -1.493783 -1.885899 11 1 0 1.697687 1.009311 -1.884937 12 1 0 1.596692 -1.599430 -0.294936 13 1 0 2.369554 1.320311 0.433177 14 1 0 3.304210 -0.162573 0.731336 15 1 0 1.612825 0.840892 2.629918 16 1 0 1.764660 -0.902061 2.406936 17 1 0 -0.635088 0.754318 1.849403 18 1 0 -0.488191 -0.993194 1.881761 19 1 0 -0.759593 -0.781339 -0.489648 20 1 0 -0.217169 0.892728 -0.459515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545158 0.000000 3 C 2.470410 1.544742 0.000000 4 C 2.466220 2.504506 1.547189 0.000000 5 C 1.528335 2.443679 2.438031 1.646773 0.000000 6 C 2.549769 3.689662 3.548158 2.269145 1.410885 7 C 3.900227 4.966613 4.600621 3.198519 2.550651 8 H 4.302829 5.574214 5.452543 4.132476 3.168966 9 H 4.640406 5.615083 5.068680 3.547798 3.329622 10 H 4.211408 5.094110 4.599978 3.326877 2.734564 11 H 2.744634 3.946134 3.950265 2.733618 2.139684 12 H 2.216104 2.854761 2.758553 2.211945 1.088980 13 H 2.826844 2.979308 2.190705 1.089652 2.275815 14 H 3.419204 3.428150 2.227205 1.086095 2.274243 15 H 3.285476 2.210852 1.090856 2.156049 3.374199 16 H 3.147591 2.184556 1.089871 2.156050 2.894878 17 H 2.180322 1.089560 2.199059 3.205402 3.321227 18 H 2.184584 1.090078 2.176881 3.291367 3.022668 19 H 1.090014 2.216454 3.365929 3.438900 2.165892 20 H 1.092266 2.183674 3.034590 2.836348 2.154706 6 7 8 9 10 6 C 0.000000 7 C 1.450982 0.000000 8 H 2.031173 1.105387 0.000000 9 H 2.110448 1.093665 1.734188 0.000000 10 H 2.141751 1.086793 1.787174 1.813825 0.000000 11 H 1.088966 2.170837 2.491000 2.455658 3.089609 12 H 2.106051 2.733599 3.325250 3.651251 2.489690 13 H 2.408848 3.410667 4.297331 3.499822 3.820361 14 H 2.634732 3.067715 4.127906 3.289473 2.943451 15 H 4.296543 5.351627 6.251154 5.651088 5.425690 16 H 4.088790 4.918329 5.798417 5.451309 4.671260 17 H 4.394394 5.761662 6.337557 6.317300 6.014850 18 H 4.389314 5.552175 6.107117 6.314656 5.515610 19 H 3.096262 4.300563 4.478077 5.179301 4.547136 20 H 2.652084 4.092947 4.413288 4.667118 4.648979 11 12 13 14 15 11 H 0.000000 12 H 3.056768 0.000000 13 H 2.433471 3.106823 0.000000 14 H 3.286201 2.456300 1.778039 0.000000 15 H 4.518792 3.809226 2.372373 2.733558 0.000000 16 H 4.698724 2.795470 3.033242 2.392634 1.763706 17 H 4.410460 3.888337 3.369558 4.196288 2.381137 18 H 4.793340 3.074455 3.951887 4.049163 2.887539 19 H 3.345367 2.501852 3.880734 4.288142 4.241661 20 H 2.389998 3.086751 2.769632 3.864181 3.591123 16 17 18 19 20 16 H 0.000000 17 H 2.968707 0.000000 18 H 2.315049 1.753974 0.000000 19 H 3.844037 2.800875 2.396273 0.000000 20 H 3.919879 2.350514 3.018564 1.760009 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809229 -1.271289 -0.094589 2 6 0 -2.113024 -0.460311 0.078468 3 6 0 -1.696154 1.027080 0.089231 4 6 0 -0.193889 1.110378 -0.271400 5 6 0 0.312739 -0.330676 0.343865 6 6 0 1.551828 -0.338055 -0.330821 7 6 0 2.816098 0.136555 0.199949 8 1 0 3.450057 -0.767559 0.250486 9 1 0 3.330223 0.782953 -0.516952 10 1 0 2.748131 0.581627 1.189095 11 1 0 1.553616 -0.686343 -1.362585 12 1 0 0.391847 -0.188365 1.420604 13 1 0 -0.049516 1.144398 -1.350910 14 1 0 0.333376 1.938476 0.193194 15 1 0 -2.255926 1.630080 -0.627019 16 1 0 -1.837988 1.462475 1.078237 17 1 0 -2.810946 -0.683267 -0.727965 18 1 0 -2.608959 -0.719479 1.013963 19 1 0 -0.789444 -2.189185 0.492952 20 1 0 -0.664680 -1.547907 -1.141314 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6698979 1.7064026 1.4353400 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 313.1264535971 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 -0.809229 -1.271289 -0.094589 2 C 2 1.9255 1.100 -2.113024 -0.460311 0.078468 3 C 3 1.9255 1.100 -1.696154 1.027080 0.089231 4 C 4 1.9255 1.100 -0.193889 1.110378 -0.271400 5 C 5 1.9255 1.100 0.312739 -0.330676 0.343865 6 C 6 1.9255 1.100 1.551828 -0.338055 -0.330821 7 C 7 1.9255 1.100 2.816098 0.136555 0.199949 8 H 8 1.4430 1.100 3.450057 -0.767559 0.250486 9 H 9 1.4430 1.100 3.330223 0.782953 -0.516952 10 H 10 1.4430 1.100 2.748131 0.581627 1.189095 11 H 11 1.4430 1.100 1.553616 -0.686343 -1.362585 12 H 12 1.4430 1.100 0.391847 -0.188365 1.420604 13 H 13 1.4430 1.100 -0.049516 1.144398 -1.350910 14 H 14 1.4430 1.100 0.333376 1.938476 0.193194 15 H 15 1.4430 1.100 -2.255926 1.630080 -0.627019 16 H 16 1.4430 1.100 -1.837988 1.462475 1.078237 17 H 17 1.4430 1.100 -2.810946 -0.683267 -0.727965 18 H 18 1.4430 1.100 -2.608959 -0.719479 1.013963 19 H 19 1.4430 1.100 -0.789444 -2.189185 0.492952 20 H 20 1.4430 1.100 -0.664680 -1.547907 -1.141314 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.89D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000152 0.000033 0.000200 Ang= 0.03 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= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1382 297. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1289 872. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.431787742 A.U. after 7 cycles NFock= 7 Conv=0.71D-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 -0.000052607 0.000081975 0.000031469 2 6 0.000002141 -0.000028679 0.000010450 3 6 0.000070977 0.000085100 -0.000090248 4 6 -0.000029748 0.000057369 0.000212741 5 6 -0.000086982 0.000012367 -0.000167156 6 6 0.000180459 0.000027604 0.000007593 7 6 -0.000394916 -0.000221243 -0.000045916 8 1 0.000050346 0.000012006 -0.000015237 9 1 0.000129074 0.000148596 -0.000008369 10 1 0.000016006 -0.000002391 0.000012601 11 1 -0.000041218 -0.000069430 0.000033937 12 1 0.000046761 -0.000108620 -0.000035072 13 1 0.000030888 0.000011375 -0.000025466 14 1 -0.000006406 -0.000039289 -0.000005171 15 1 -0.000000678 -0.000035481 0.000072572 16 1 -0.000005739 -0.000057714 -0.000026720 17 1 0.000040361 0.000075758 -0.000024063 18 1 -0.000008274 0.000028973 0.000065054 19 1 0.000046612 -0.000016060 0.000010611 20 1 0.000012943 0.000037785 -0.000013608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394916 RMS 0.000086960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000211241 RMS 0.000040696 Search for a local minimum. Step number 15 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 11 12 13 14 15 DE= -2.00D-06 DEPred=-1.48D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 3.0183D+00 6.1664D-02 Trust test= 1.36D+00 RLast= 2.06D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00073 0.00264 0.00513 0.01141 0.01707 Eigenvalues --- 0.01979 0.02111 0.02550 0.03825 0.04054 Eigenvalues --- 0.04493 0.04872 0.05096 0.05245 0.05401 Eigenvalues --- 0.05477 0.05638 0.05859 0.06555 0.06936 Eigenvalues --- 0.07152 0.07370 0.07809 0.08315 0.09276 Eigenvalues --- 0.10777 0.11285 0.15105 0.15241 0.16319 Eigenvalues --- 0.16892 0.19268 0.19659 0.21434 0.24486 Eigenvalues --- 0.26205 0.27001 0.28420 0.28993 0.29863 Eigenvalues --- 0.31273 0.31716 0.31905 0.31928 0.31941 Eigenvalues --- 0.31946 0.31959 0.31973 0.32040 0.32291 Eigenvalues --- 0.32361 0.33579 0.34908 0.42109 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 RFO step: Lambda=-7.39810869D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.93236 -2.00000 0.39258 -0.31429 -0.05481 RFO-DIIS coefs: 0.04416 Iteration 1 RMS(Cart)= 0.00722229 RMS(Int)= 0.00003133 Iteration 2 RMS(Cart)= 0.00003816 RMS(Int)= 0.00000969 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91993 0.00003 0.00032 0.00026 0.00058 2.92050 R2 2.88813 0.00002 0.00034 -0.00004 0.00030 2.88844 R3 2.05983 -0.00001 -0.00014 -0.00002 -0.00016 2.05967 R4 2.06408 0.00002 -0.00033 0.00014 -0.00018 2.06390 R5 2.91914 -0.00001 0.00075 -0.00051 0.00023 2.91937 R6 2.05897 0.00002 -0.00032 0.00013 -0.00019 2.05878 R7 2.05995 0.00001 -0.00036 0.00011 -0.00025 2.05970 R8 2.92376 -0.00006 -0.00067 -0.00024 -0.00091 2.92285 R9 2.06142 0.00002 -0.00022 0.00010 -0.00012 2.06130 R10 2.05956 0.00003 -0.00023 0.00016 -0.00007 2.05948 R11 3.11195 0.00015 0.00243 0.00050 0.00293 3.11488 R12 2.05914 0.00003 -0.00029 0.00012 -0.00016 2.05898 R13 2.05242 -0.00000 -0.00011 -0.00001 -0.00012 2.05230 R14 2.66619 -0.00003 -0.00140 0.00045 -0.00095 2.66524 R15 2.05787 0.00011 -0.00066 0.00058 -0.00008 2.05779 R16 2.74196 -0.00009 0.00092 -0.00076 0.00016 2.74212 R17 2.05785 -0.00006 0.00026 -0.00029 -0.00004 2.05781 R18 2.08888 -0.00002 0.00051 -0.00005 0.00047 2.08935 R19 2.06673 0.00021 -0.00137 0.00086 -0.00051 2.06622 R20 2.05374 0.00001 0.00010 -0.00010 -0.00000 2.05374 A1 1.83826 0.00002 0.00048 0.00108 0.00152 1.83979 A2 1.97896 0.00001 0.00042 -0.00016 0.00027 1.97923 A3 1.93041 -0.00000 -0.00062 -0.00002 -0.00064 1.92978 A4 1.92869 -0.00004 -0.00008 -0.00059 -0.00067 1.92803 A5 1.91095 -0.00001 0.00026 -0.00047 -0.00019 1.91076 A6 1.87642 0.00002 -0.00044 0.00014 -0.00031 1.87611 A7 1.85296 0.00001 0.00015 0.00012 0.00023 1.85319 A8 1.92858 -0.00001 -0.00060 -0.00019 -0.00077 1.92781 A9 1.93395 0.00001 0.00092 0.00038 0.00131 1.93525 A10 1.95525 -0.00001 -0.00080 -0.00008 -0.00088 1.95437 A11 1.92380 -0.00002 0.00035 -0.00034 0.00003 1.92384 A12 1.87037 0.00001 -0.00001 0.00012 0.00011 1.87048 A13 1.88835 -0.00001 0.00100 -0.00045 0.00052 1.88887 A14 1.97056 -0.00001 0.00007 -0.00001 0.00007 1.97063 A15 1.93463 -0.00001 0.00001 -0.00036 -0.00034 1.93429 A16 1.89172 0.00002 -0.00036 0.00080 0.00044 1.89216 A17 1.89269 0.00001 -0.00104 0.00012 -0.00090 1.89179 A18 1.88412 -0.00000 0.00024 -0.00006 0.00018 1.88429 A19 1.73607 0.00004 -0.00188 0.00007 -0.00182 1.73424 A20 1.94040 -0.00001 0.00024 0.00053 0.00077 1.94117 A21 1.99623 0.00000 0.00021 -0.00020 0.00002 1.99625 A22 1.93553 -0.00000 0.00178 -0.00021 0.00157 1.93710 A23 1.93695 -0.00003 -0.00080 -0.00033 -0.00112 1.93583 A24 1.91310 0.00001 0.00036 0.00011 0.00046 1.91356 A25 1.77780 -0.00007 0.00176 -0.00031 0.00144 1.77924 A26 2.09939 -0.00003 0.00037 -0.00038 -0.00000 2.09938 A27 2.00140 0.00005 -0.00082 0.00085 0.00003 2.00143 A28 1.66705 0.00007 -0.00238 0.00015 -0.00222 1.66483 A29 1.85189 -0.00000 -0.00173 0.00026 -0.00146 1.85044 A30 1.99293 -0.00002 0.00192 -0.00057 0.00135 1.99428 A31 2.20011 0.00009 0.00009 0.00048 0.00058 2.20069 A32 2.04451 -0.00010 -0.00082 -0.00022 -0.00104 2.04347 A33 2.03731 0.00001 0.00073 -0.00021 0.00052 2.03783 A34 1.82235 0.00011 -0.00187 0.00090 -0.00095 1.82139 A35 1.94244 -0.00010 0.00208 -0.00092 0.00114 1.94358 A36 1.99588 0.00002 0.00212 -0.00065 0.00147 1.99735 A37 1.81706 -0.00002 -0.00068 0.00029 -0.00040 1.81666 A38 1.90627 -0.00000 -0.00240 0.00081 -0.00156 1.90471 A39 1.96488 0.00000 0.00012 -0.00017 -0.00007 1.96480 D1 0.36192 0.00001 -0.00760 -0.00493 -0.01252 0.34940 D2 2.48576 -0.00000 -0.00882 -0.00507 -0.01388 2.47188 D3 -1.72697 0.00001 -0.00862 -0.00480 -0.01342 -1.74039 D4 2.47283 -0.00002 -0.00714 -0.00503 -0.01217 2.46067 D5 -1.68651 -0.00003 -0.00836 -0.00517 -0.01353 -1.70004 D6 0.38393 -0.00002 -0.00816 -0.00490 -0.01306 0.37087 D7 -1.70111 0.00001 -0.00787 -0.00498 -0.01284 -1.71395 D8 0.42273 -0.00001 -0.00909 -0.00512 -0.01420 0.40852 D9 2.49317 0.00001 -0.00889 -0.00485 -0.01374 2.47944 D10 -0.68431 0.00003 0.00468 0.00303 0.00771 -0.67659 D11 -2.49373 -0.00001 0.00629 0.00318 0.00947 -2.48427 D12 1.30720 0.00000 0.00333 0.00352 0.00686 1.31406 D13 -2.82778 0.00002 0.00392 0.00289 0.00682 -2.82096 D14 1.64598 -0.00001 0.00553 0.00304 0.00857 1.65455 D15 -0.83628 0.00000 0.00258 0.00338 0.00597 -0.83031 D16 1.39177 0.00003 0.00435 0.00336 0.00772 1.39949 D17 -0.41766 -0.00000 0.00596 0.00351 0.00947 -0.40819 D18 -2.89991 0.00001 0.00301 0.00385 0.00686 -2.89305 D19 0.13541 0.00002 0.00767 0.00538 0.01306 0.14846 D20 2.22904 0.00003 0.00795 0.00606 0.01401 2.24305 D21 -1.93775 0.00001 0.00831 0.00572 0.01404 -1.92372 D22 -1.97129 0.00002 0.00877 0.00559 0.01436 -1.95693 D23 0.12234 0.00004 0.00904 0.00627 0.01532 0.13765 D24 2.23873 0.00002 0.00941 0.00593 0.01534 2.25407 D25 2.23091 0.00003 0.00905 0.00572 0.01478 2.24569 D26 -1.95864 0.00005 0.00933 0.00640 0.01573 -1.94291 D27 0.15775 0.00003 0.00970 0.00606 0.01576 0.17351 D28 -0.53035 -0.00002 -0.00401 -0.00353 -0.00753 -0.53789 D29 1.50993 -0.00001 -0.00286 -0.00353 -0.00639 1.50354 D30 -2.59506 -0.00000 -0.00202 -0.00310 -0.00512 -2.60018 D31 -2.67275 -0.00001 -0.00449 -0.00372 -0.00821 -2.68096 D32 -0.63247 0.00000 -0.00335 -0.00372 -0.00707 -0.63953 D33 1.54572 0.00000 -0.00250 -0.00329 -0.00579 1.53993 D34 1.56923 -0.00003 -0.00402 -0.00415 -0.00817 1.56106 D35 -2.67367 -0.00001 -0.00287 -0.00415 -0.00703 -2.68069 D36 -0.49548 -0.00001 -0.00203 -0.00373 -0.00575 -0.50123 D37 0.73997 -0.00000 -0.00048 0.00020 -0.00029 0.73968 D38 2.87882 -0.00003 -0.00038 -0.00023 -0.00063 2.87819 D39 -1.35973 -0.00002 0.00034 -0.00072 -0.00038 -1.36011 D40 -1.30400 -0.00000 -0.00047 -0.00035 -0.00083 -1.30483 D41 0.83485 -0.00003 -0.00038 -0.00079 -0.00117 0.83368 D42 2.87949 -0.00003 0.00034 -0.00127 -0.00092 2.87857 D43 2.84837 0.00001 -0.00161 -0.00012 -0.00173 2.84663 D44 -1.29597 -0.00002 -0.00151 -0.00056 -0.00207 -1.29804 D45 0.74867 -0.00001 -0.00079 -0.00105 -0.00183 0.74684 D46 -2.76456 -0.00001 -0.00369 -0.00002 -0.00372 -2.76828 D47 0.43298 -0.00003 -0.00393 -0.00111 -0.00504 0.42793 D48 1.64784 0.00004 -0.00436 0.00036 -0.00401 1.64383 D49 -1.43781 0.00001 -0.00460 -0.00073 -0.00533 -1.44314 D50 -0.27934 0.00000 -0.00174 0.00014 -0.00158 -0.28092 D51 2.91820 -0.00002 -0.00198 -0.00095 -0.00291 2.91529 D52 2.01941 0.00002 -0.00279 -0.00137 -0.00417 2.01524 D53 -2.31364 0.00001 -0.00366 -0.00097 -0.00464 -2.31827 D54 -0.06285 -0.00005 0.00016 -0.00261 -0.00243 -0.06528 D55 -1.17792 0.00004 -0.00260 -0.00029 -0.00290 -1.18082 D56 0.77221 0.00003 -0.00347 0.00012 -0.00336 0.76886 D57 3.02300 -0.00003 0.00035 -0.00152 -0.00115 3.02185 Item Value Threshold Converged? Maximum Force 0.000211 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.029802 0.001800 NO RMS Displacement 0.007220 0.001200 NO Predicted change in Energy=-3.357513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023714 -0.108965 -0.058828 2 6 0 -0.039182 -0.075439 1.486194 3 6 0 1.437724 0.018335 1.929551 4 6 0 2.306003 0.257375 0.672072 5 6 0 1.391155 -0.542495 -0.441581 6 6 0 2.028219 0.021827 -1.566245 7 6 0 3.135058 -0.559463 -2.302862 8 1 0 2.720203 -0.760288 -3.307846 9 1 0 3.923792 0.176122 -2.482657 10 1 0 3.516867 -1.486481 -1.883366 11 1 0 1.691328 1.007293 -1.884308 12 1 0 1.597330 -1.601652 -0.295078 13 1 0 2.371343 1.318563 0.433818 14 1 0 3.304478 -0.165932 0.729707 15 1 0 1.618996 0.831905 2.633163 16 1 0 1.761028 -0.910461 2.399176 17 1 0 -0.626402 0.770089 1.842814 18 1 0 -0.497208 -0.978371 1.889816 19 1 0 -0.759592 -0.791104 -0.484402 20 1 0 -0.222906 0.884619 -0.466193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545463 0.000000 3 C 2.470962 1.544865 0.000000 4 C 2.469008 2.504686 1.546707 0.000000 5 C 1.528496 2.445470 2.436999 1.648321 0.000000 6 C 2.549478 3.687952 3.545319 2.267754 1.410383 7 C 3.900830 4.966591 4.596533 3.194493 2.550657 8 H 4.302258 5.573692 5.448058 4.128795 3.166904 9 H 4.641015 5.614288 5.066854 3.546288 3.331164 10 H 4.214523 5.098085 4.596265 3.322272 2.736514 11 H 2.742221 3.940465 3.948149 2.734096 2.138553 12 H 2.216238 2.860145 2.756594 2.212144 1.088937 13 H 2.831400 2.976805 2.190766 1.089566 2.278295 14 H 3.420803 3.429362 2.226736 1.086031 2.274757 15 H 3.290979 2.210964 1.090791 2.155908 3.375638 16 H 3.141573 2.184388 1.089832 2.154930 2.888270 17 H 2.179956 1.089459 2.198470 3.198830 3.318414 18 H 2.185698 1.089946 2.176915 3.296659 3.031717 19 H 1.089929 2.216849 3.363117 3.440147 2.165491 20 H 1.092169 2.183411 3.041009 2.843320 2.154636 6 7 8 9 10 6 C 0.000000 7 C 1.451067 0.000000 8 H 2.030695 1.105634 0.000000 9 H 2.111117 1.093395 1.733904 0.000000 10 H 2.142810 1.086792 1.786385 1.813555 0.000000 11 H 1.088946 2.171237 2.491864 2.456169 3.090551 12 H 2.106470 2.735317 3.323478 3.654915 2.494103 13 H 2.408217 3.405827 4.294575 3.495869 3.814425 14 H 2.633531 3.062685 4.122677 3.289351 2.935491 15 H 4.296360 5.347774 6.248465 5.649225 5.419950 16 H 4.082292 4.911243 5.789012 5.448899 4.664219 17 H 4.385041 5.753513 6.330175 6.306089 6.011922 18 H 4.395740 5.563037 6.116778 6.324287 5.532439 19 H 3.098892 4.304503 4.481267 5.182917 4.552884 20 H 2.649922 4.090800 4.409377 4.665105 4.649344 11 12 13 14 15 11 H 0.000000 12 H 3.056318 0.000000 13 H 2.435779 3.107739 0.000000 14 H 3.288128 2.454757 1.778206 0.000000 15 H 4.521453 3.807527 2.374864 2.731240 0.000000 16 H 4.693706 2.786314 3.033754 2.392423 1.763735 17 H 4.395404 3.891108 3.357464 4.191296 2.381235 18 H 4.793387 3.090199 3.952773 4.056935 2.882356 19 H 3.346786 2.499582 3.885431 4.287373 4.243943 20 H 2.385454 3.086112 2.780010 3.869919 3.605744 16 17 18 19 20 16 H 0.000000 17 H 2.972138 0.000000 18 H 2.315964 1.753856 0.000000 19 H 3.831813 2.805530 2.396002 0.000000 20 H 3.920287 2.346794 3.016082 1.759663 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.810849 -1.272504 -0.089314 2 6 0 -2.114181 -0.457651 0.071298 3 6 0 -1.693023 1.028569 0.090939 4 6 0 -0.191473 1.110647 -0.270882 5 6 0 0.312488 -0.332124 0.346694 6 6 0 1.550033 -0.340698 -0.329758 7 6 0 2.815053 0.137358 0.196344 8 1 0 3.447927 -0.767456 0.252990 9 1 0 3.329970 0.777546 -0.525136 10 1 0 2.749968 0.588832 1.182778 11 1 0 1.549642 -0.694460 -1.359639 12 1 0 0.391832 -0.187074 1.423007 13 1 0 -0.047200 1.144840 -1.350312 14 1 0 0.337170 1.937395 0.194400 15 1 0 -2.252553 1.637886 -0.620034 16 1 0 -1.831566 1.457486 1.083194 17 1 0 -2.802476 -0.675630 -0.744581 18 1 0 -2.622914 -0.717477 0.999557 19 1 0 -0.795419 -2.185991 0.505033 20 1 0 -0.662668 -1.557475 -1.133185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6657476 1.7078663 1.4357563 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 313.1333050627 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 -0.810849 -1.272504 -0.089314 2 C 2 1.9255 1.100 -2.114181 -0.457651 0.071298 3 C 3 1.9255 1.100 -1.693023 1.028569 0.090939 4 C 4 1.9255 1.100 -0.191473 1.110647 -0.270882 5 C 5 1.9255 1.100 0.312488 -0.332124 0.346694 6 C 6 1.9255 1.100 1.550033 -0.340698 -0.329758 7 C 7 1.9255 1.100 2.815053 0.137358 0.196344 8 H 8 1.4430 1.100 3.447927 -0.767456 0.252990 9 H 9 1.4430 1.100 3.329970 0.777546 -0.525136 10 H 10 1.4430 1.100 2.749968 0.588832 1.182778 11 H 11 1.4430 1.100 1.549642 -0.694460 -1.359639 12 H 12 1.4430 1.100 0.391832 -0.187074 1.423007 13 H 13 1.4430 1.100 -0.047200 1.144840 -1.350312 14 H 14 1.4430 1.100 0.337170 1.937395 0.194400 15 H 15 1.4430 1.100 -2.252553 1.637886 -0.620034 16 H 16 1.4430 1.100 -1.831566 1.457486 1.083194 17 H 17 1.4430 1.100 -2.802476 -0.675630 -0.744581 18 H 18 1.4430 1.100 -2.622914 -0.717477 0.999557 19 H 19 1.4430 1.100 -0.795419 -2.185991 0.505033 20 H 20 1.4430 1.100 -0.662668 -1.557475 -1.133185 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.84D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000454 0.000088 0.000460 Ang= 0.07 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= 6229443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 973 507. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 3.60D-15 for 1344 357. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.431792405 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.000174707 0.000142125 0.000027924 2 6 0.000218267 -0.000002223 0.000033221 3 6 -0.000042107 0.000049029 -0.000112847 4 6 -0.000234123 -0.000085817 0.000107917 5 6 -0.000236894 -0.000052531 0.000099844 6 6 0.000220997 0.000054247 -0.000054077 7 6 -0.000472379 -0.000324220 -0.000382772 8 1 0.000057460 0.000044338 0.000075734 9 1 0.000199595 0.000252788 0.000046047 10 1 -0.000050729 0.000018749 0.000140977 11 1 0.000072840 -0.000030428 0.000000495 12 1 0.000123718 -0.000106530 -0.000057773 13 1 -0.000027677 0.000055720 -0.000084025 14 1 0.000022902 -0.000019560 -0.000007143 15 1 0.000012658 0.000004141 0.000117043 16 1 -0.000018877 -0.000094169 0.000014771 17 1 0.000002718 0.000116730 0.000007767 18 1 -0.000042692 -0.000019615 0.000069813 19 1 0.000027405 -0.000063056 0.000014946 20 1 -0.000007790 0.000060282 -0.000057862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000472379 RMS 0.000131224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322536 RMS 0.000067400 Search for a local minimum. Step number 16 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 11 12 13 14 15 16 DE= -4.66D-06 DEPred=-3.36D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 6.88D-02 DXNew= 3.0183D+00 2.0641D-01 Trust test= 1.39D+00 RLast= 6.88D-02 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00037 0.00252 0.00521 0.01215 0.01697 Eigenvalues --- 0.01956 0.02204 0.02545 0.03816 0.04048 Eigenvalues --- 0.04519 0.04865 0.05041 0.05242 0.05329 Eigenvalues --- 0.05471 0.05647 0.05845 0.06609 0.06914 Eigenvalues --- 0.07165 0.07432 0.07795 0.08314 0.09275 Eigenvalues --- 0.10798 0.11319 0.15107 0.15377 0.16138 Eigenvalues --- 0.17709 0.19377 0.20274 0.21093 0.24488 Eigenvalues --- 0.26264 0.27016 0.28717 0.28978 0.30355 Eigenvalues --- 0.31330 0.31698 0.31904 0.31929 0.31941 Eigenvalues --- 0.31946 0.31959 0.31969 0.32041 0.32345 Eigenvalues --- 0.32554 0.33711 0.34878 0.44513 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 RFO step: Lambda=-9.95293659D-06. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.21958 -2.00000 0.78042 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01510478 RMS(Int)= 0.00014184 Iteration 2 RMS(Cart)= 0.00017687 RMS(Int)= 0.00003226 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92050 0.00007 0.00059 0.00085 0.00142 2.92192 R2 2.88844 -0.00013 0.00032 0.00018 0.00051 2.88895 R3 2.05967 0.00003 -0.00015 -0.00004 -0.00019 2.05948 R4 2.06390 0.00007 -0.00016 -0.00007 -0.00023 2.06368 R5 2.91937 -0.00017 0.00016 -0.00043 -0.00029 2.91908 R6 2.05878 0.00008 -0.00016 0.00003 -0.00012 2.05866 R7 2.05970 0.00007 -0.00022 -0.00005 -0.00027 2.05943 R8 2.92285 -0.00002 -0.00093 -0.00109 -0.00200 2.92085 R9 2.06130 0.00008 -0.00010 0.00008 -0.00002 2.06128 R10 2.05948 0.00008 -0.00005 0.00011 0.00006 2.05955 R11 3.11488 -0.00004 0.00270 0.00191 0.00463 3.11951 R12 2.05898 0.00008 -0.00013 0.00003 -0.00010 2.05888 R13 2.05230 0.00002 -0.00011 -0.00004 -0.00014 2.05216 R14 2.66524 0.00018 -0.00080 -0.00028 -0.00107 2.66416 R15 2.05779 0.00012 -0.00003 0.00026 0.00023 2.05802 R16 2.74212 -0.00013 0.00009 -0.00015 -0.00006 2.74206 R17 2.05781 -0.00005 -0.00006 -0.00012 -0.00018 2.05763 R18 2.08935 -0.00011 0.00038 -0.00001 0.00037 2.08972 R19 2.06622 0.00032 -0.00037 0.00024 -0.00013 2.06609 R20 2.05374 0.00002 -0.00001 -0.00002 -0.00003 2.05371 A1 1.83979 0.00007 0.00153 0.00202 0.00342 1.84320 A2 1.97923 -0.00001 0.00024 -0.00007 0.00022 1.97945 A3 1.92978 -0.00000 -0.00058 -0.00027 -0.00082 1.92896 A4 1.92803 -0.00006 -0.00069 -0.00101 -0.00166 1.92636 A5 1.91076 -0.00002 -0.00024 -0.00040 -0.00059 1.91017 A6 1.87611 0.00002 -0.00028 -0.00028 -0.00058 1.87552 A7 1.85319 0.00001 0.00022 0.00029 0.00033 1.85352 A8 1.92781 -0.00001 -0.00074 -0.00074 -0.00142 1.92639 A9 1.93525 0.00001 0.00127 0.00117 0.00249 1.93774 A10 1.95437 -0.00002 -0.00084 -0.00080 -0.00159 1.95278 A11 1.92384 -0.00001 0.00001 0.00001 0.00007 1.92391 A12 1.87048 0.00001 0.00010 0.00008 0.00016 1.87063 A13 1.88887 -0.00010 0.00038 -0.00044 -0.00020 1.88867 A14 1.97063 -0.00001 0.00008 0.00019 0.00032 1.97095 A15 1.93429 0.00002 -0.00036 -0.00037 -0.00070 1.93359 A16 1.89216 0.00006 0.00053 0.00088 0.00145 1.89361 A17 1.89179 0.00005 -0.00082 -0.00036 -0.00113 1.89067 A18 1.88429 -0.00002 0.00015 0.00010 0.00023 1.88452 A19 1.73424 0.00013 -0.00168 -0.00135 -0.00310 1.73114 A20 1.94117 -0.00002 0.00076 0.00066 0.00143 1.94261 A21 1.99625 -0.00003 0.00002 0.00005 0.00009 1.99634 A22 1.93710 -0.00006 0.00146 0.00065 0.00213 1.93923 A23 1.93583 -0.00006 -0.00109 -0.00059 -0.00165 1.93418 A24 1.91356 0.00003 0.00043 0.00044 0.00085 1.91441 A25 1.77924 -0.00013 0.00128 0.00080 0.00202 1.78126 A26 2.09938 -0.00002 -0.00015 -0.00032 -0.00045 2.09893 A27 2.00143 0.00009 0.00011 0.00077 0.00088 2.00231 A28 1.66483 0.00009 -0.00190 -0.00096 -0.00282 1.66201 A29 1.85044 0.00001 -0.00127 -0.00081 -0.00207 1.84837 A30 1.99428 -0.00006 0.00119 0.00010 0.00127 1.99555 A31 2.20069 0.00003 0.00058 0.00050 0.00108 2.20177 A32 2.04347 0.00003 -0.00099 -0.00058 -0.00158 2.04189 A33 2.03783 -0.00006 0.00047 0.00012 0.00059 2.03842 A34 1.82139 0.00012 -0.00064 0.00035 -0.00030 1.82110 A35 1.94358 -0.00014 0.00089 -0.00011 0.00077 1.94435 A36 1.99735 -0.00017 0.00123 0.00008 0.00131 1.99866 A37 1.81666 0.00004 -0.00038 0.00033 -0.00005 1.81662 A38 1.90471 0.00009 -0.00127 -0.00014 -0.00141 1.90330 A39 1.96480 0.00009 -0.00013 -0.00042 -0.00054 1.96426 D1 0.34940 0.00002 -0.01241 -0.01540 -0.02781 0.32159 D2 2.47188 0.00000 -0.01372 -0.01661 -0.03034 2.44154 D3 -1.74039 0.00001 -0.01326 -0.01623 -0.02948 -1.76987 D4 2.46067 -0.00002 -0.01210 -0.01534 -0.02745 2.43322 D5 -1.70004 -0.00003 -0.01341 -0.01654 -0.02997 -1.73001 D6 0.37087 -0.00002 -0.01295 -0.01617 -0.02911 0.34176 D7 -1.71395 0.00001 -0.01271 -0.01595 -0.02865 -1.74260 D8 0.40852 -0.00001 -0.01402 -0.01715 -0.03117 0.37735 D9 2.47944 -0.00000 -0.01356 -0.01678 -0.03031 2.44913 D10 -0.67659 0.00002 0.00760 0.00907 0.01669 -0.65990 D11 -2.48427 0.00001 0.00912 0.00983 0.01896 -2.46531 D12 1.31406 0.00000 0.00691 0.00893 0.01584 1.32990 D13 -2.82096 0.00003 0.00674 0.00848 0.01525 -2.80571 D14 1.65455 0.00001 0.00826 0.00924 0.01751 1.67206 D15 -0.83031 0.00001 0.00605 0.00834 0.01439 -0.81592 D16 1.39949 0.00005 0.00765 0.00967 0.01732 1.41681 D17 -0.40819 0.00003 0.00917 0.01043 0.01959 -0.38860 D18 -2.89305 0.00003 0.00696 0.00953 0.01647 -2.87658 D19 0.14846 0.00000 0.01303 0.01658 0.02962 0.17808 D20 2.24305 0.00001 0.01400 0.01751 0.03150 2.27454 D21 -1.92372 -0.00001 0.01400 0.01750 0.03152 -1.89220 D22 -1.95693 0.00002 0.01428 0.01775 0.03205 -1.92488 D23 0.13765 0.00003 0.01525 0.01868 0.03393 0.17159 D24 2.25407 0.00001 0.01525 0.01868 0.03395 2.28803 D25 2.24569 0.00003 0.01469 0.01816 0.03284 2.27853 D26 -1.94291 0.00004 0.01566 0.01908 0.03472 -1.90820 D27 0.17351 0.00001 0.01566 0.01908 0.03474 0.20824 D28 -0.53789 -0.00004 -0.00764 -0.01046 -0.01809 -0.55597 D29 1.50354 -0.00004 -0.00656 -0.01016 -0.01672 1.48682 D30 -2.60018 -0.00003 -0.00535 -0.00898 -0.01432 -2.61450 D31 -2.68096 -0.00001 -0.00829 -0.01096 -0.01923 -2.70020 D32 -0.63953 -0.00001 -0.00721 -0.01066 -0.01787 -0.65741 D33 1.53993 -0.00000 -0.00600 -0.00948 -0.01546 1.52447 D34 1.56106 -0.00004 -0.00832 -0.01137 -0.01968 1.54138 D35 -2.68069 -0.00005 -0.00724 -0.01107 -0.01832 -2.69902 D36 -0.50123 -0.00004 -0.00603 -0.00989 -0.01592 -0.51715 D37 0.73968 0.00002 -0.00014 0.00070 0.00052 0.74020 D38 2.87819 -0.00000 -0.00057 0.00026 -0.00033 2.87786 D39 -1.36011 -0.00003 -0.00032 -0.00019 -0.00053 -1.36064 D40 -1.30483 -0.00000 -0.00070 0.00039 -0.00032 -1.30514 D41 0.83368 -0.00002 -0.00113 -0.00005 -0.00117 0.83251 D42 2.87857 -0.00005 -0.00088 -0.00051 -0.00137 2.87720 D43 2.84663 0.00004 -0.00150 -0.00022 -0.00173 2.84490 D44 -1.29804 0.00001 -0.00193 -0.00066 -0.00259 -1.30063 D45 0.74684 -0.00001 -0.00168 -0.00111 -0.00279 0.74406 D46 -2.76828 -0.00002 -0.00346 -0.00171 -0.00518 -2.77346 D47 0.42793 -0.00002 -0.00468 -0.00265 -0.00735 0.42059 D48 1.64383 0.00008 -0.00372 -0.00195 -0.00566 1.63817 D49 -1.44314 0.00008 -0.00495 -0.00290 -0.00783 -1.45097 D50 -0.28092 0.00004 -0.00163 -0.00057 -0.00221 -0.28313 D51 2.91529 0.00004 -0.00286 -0.00152 -0.00438 2.91092 D52 2.01524 0.00002 -0.00322 0.00029 -0.00292 2.01231 D53 -2.31827 0.00007 -0.00361 0.00081 -0.00280 -2.32107 D54 -0.06528 -0.00008 -0.00191 0.00019 -0.00172 -0.06700 D55 -1.18082 0.00003 -0.00203 0.00121 -0.00082 -1.18164 D56 0.76886 0.00008 -0.00242 0.00172 -0.00070 0.76816 D57 3.02185 -0.00007 -0.00072 0.00111 0.00039 3.02223 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.063818 0.001800 NO RMS Displacement 0.015094 0.001200 NO Predicted change in Energy=-4.985147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026145 -0.119092 -0.058910 2 6 0 -0.039408 -0.060679 1.486142 3 6 0 1.439233 0.010309 1.927408 4 6 0 2.306875 0.254674 0.671816 5 6 0 1.390334 -0.547851 -0.442165 6 6 0 2.025515 0.021028 -1.564886 7 6 0 3.138062 -0.550912 -2.300159 8 1 0 2.725236 -0.756854 -3.305161 9 1 0 3.920472 0.191078 -2.480840 10 1 0 3.528468 -1.474453 -1.880949 11 1 0 1.679722 1.003137 -1.883448 12 1 0 1.601269 -1.606173 -0.295513 13 1 0 2.371150 1.316325 0.435589 14 1 0 3.305291 -0.168845 0.727457 15 1 0 1.631390 0.811601 2.642120 16 1 0 1.752453 -0.928950 2.382919 17 1 0 -0.607207 0.803860 1.828133 18 1 0 -0.516159 -0.945799 1.906788 19 1 0 -0.757580 -0.813214 -0.472337 20 1 0 -0.234453 0.866287 -0.481059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546213 0.000000 3 C 2.471747 1.544712 0.000000 4 C 2.473185 2.503522 1.545648 0.000000 5 C 1.528768 2.449463 2.434915 1.650772 0.000000 6 C 2.548903 3.685017 3.541180 2.266404 1.409815 7 C 3.901521 4.967164 4.590567 3.189431 2.550823 8 H 4.302904 5.575347 5.442620 4.124870 3.165816 9 H 4.640877 5.610791 5.061806 3.542171 3.332238 10 H 4.218068 5.105467 4.590534 3.316441 2.738669 11 H 2.738306 3.929536 3.945398 2.735487 2.136962 12 H 2.217175 2.873094 2.753298 2.212772 1.089058 13 H 2.837599 2.968263 2.190815 1.089512 2.282017 14 H 3.423348 3.431372 2.225791 1.085955 2.275680 15 H 3.302904 2.211046 1.090783 2.156049 3.379206 16 H 3.127589 2.183774 1.089865 2.153190 2.873581 17 H 2.179542 1.089395 2.197156 3.182853 3.312332 18 H 2.188042 1.089804 2.176724 3.306935 3.051338 19 H 1.089828 2.217593 3.356032 3.440982 2.164455 20 H 1.092050 2.183389 3.055264 2.856841 2.154351 6 7 8 9 10 6 C 0.000000 7 C 1.451035 0.000000 8 H 2.030583 1.105833 0.000000 9 H 2.111576 1.093326 1.733975 0.000000 10 H 2.143648 1.086775 1.785639 1.813155 0.000000 11 H 1.088850 2.171514 2.492376 2.457088 3.091330 12 H 2.106911 2.737501 3.323044 3.658479 2.499010 13 H 2.408143 3.399859 4.291463 3.488859 3.807121 14 H 2.632245 3.056207 4.116337 3.286513 2.925441 15 H 4.298748 5.343465 6.247135 5.645323 5.411386 16 H 4.069666 4.898371 5.773229 5.441592 4.651061 17 H 4.365390 5.736309 6.315988 6.280337 6.004316 18 H 4.409919 5.586382 6.140583 6.342513 5.566456 19 H 3.104069 4.311120 4.489774 5.189110 4.559784 20 H 2.645108 4.085515 4.401124 4.660304 4.647400 11 12 13 14 15 11 H 0.000000 12 H 3.055518 0.000000 13 H 2.440100 3.109376 0.000000 14 H 3.291329 2.452769 1.778633 0.000000 15 H 4.529877 3.804764 2.381338 2.725647 0.000000 16 H 4.684030 2.766855 3.035809 2.393662 1.763904 17 H 4.364125 3.898140 3.327523 4.179148 2.382006 18 H 4.794386 3.125656 3.951985 4.074059 2.870737 19 H 3.351240 2.494838 3.892071 4.285048 4.248181 20 H 2.376865 3.085022 2.798561 3.880953 3.638490 16 17 18 19 20 16 H 0.000000 17 H 2.979667 0.000000 18 H 2.318100 1.753791 0.000000 19 H 3.803439 2.815973 2.395016 0.000000 20 H 3.920847 2.339917 3.010786 1.759108 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812827 -1.274588 -0.078146 2 6 0 -2.116081 -0.453395 0.055809 3 6 0 -1.688315 1.030370 0.095708 4 6 0 -0.188818 1.110843 -0.270437 5 6 0 0.312415 -0.333471 0.352274 6 6 0 1.547310 -0.344889 -0.327789 7 6 0 2.813853 0.138736 0.189393 8 1 0 3.447021 -0.765652 0.253006 9 1 0 3.326820 0.771923 -0.539511 10 1 0 2.753416 0.599284 1.171902 11 1 0 1.542908 -0.708372 -1.354168 12 1 0 0.393718 -0.182645 1.427768 13 1 0 -0.046184 1.143346 -1.350083 14 1 0 0.342321 1.936487 0.193785 15 1 0 -2.248941 1.653158 -0.602604 16 1 0 -1.819651 1.444020 1.095433 17 1 0 -2.783035 -0.661406 -0.780064 18 1 0 -2.651597 -0.715888 0.967945 19 1 0 -0.805703 -2.178098 0.531234 20 1 0 -0.656324 -1.577802 -1.115518 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6606229 1.7098997 1.4363112 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 313.1411852791 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 -0.812827 -1.274588 -0.078146 2 C 2 1.9255 1.100 -2.116081 -0.453395 0.055809 3 C 3 1.9255 1.100 -1.688315 1.030370 0.095708 4 C 4 1.9255 1.100 -0.188818 1.110843 -0.270437 5 C 5 1.9255 1.100 0.312415 -0.333471 0.352274 6 C 6 1.9255 1.100 1.547310 -0.344889 -0.327789 7 C 7 1.9255 1.100 2.813853 0.138736 0.189393 8 H 8 1.4430 1.100 3.447021 -0.765652 0.253006 9 H 9 1.4430 1.100 3.326820 0.771923 -0.539511 10 H 10 1.4430 1.100 2.753416 0.599284 1.171902 11 H 11 1.4430 1.100 1.542908 -0.708372 -1.354168 12 H 12 1.4430 1.100 0.393718 -0.182645 1.427768 13 H 13 1.4430 1.100 -0.046184 1.143346 -1.350083 14 H 14 1.4430 1.100 0.342321 1.936487 0.193785 15 H 15 1.4430 1.100 -2.248941 1.653158 -0.602604 16 H 16 1.4430 1.100 -1.819651 1.444020 1.095433 17 H 17 1.4430 1.100 -2.783035 -0.661406 -0.780064 18 H 18 1.4430 1.100 -2.651597 -0.715888 0.967945 19 H 19 1.4430 1.100 -0.805703 -2.178098 0.531234 20 H 20 1.4430 1.100 -0.656324 -1.577802 -1.115518 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.74D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000773 0.000139 0.000611 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= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1438. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1429 213. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1438. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-14 for 1321 1298. Error on total polarization charges = 0.00950 SCF Done: E(RB3LYP) = -274.431803187 A.U. after 9 cycles NFock= 9 Conv=0.25D-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 0.000391165 0.000220825 -0.000030561 2 6 0.000471336 -0.000018669 0.000100189 3 6 -0.000211825 -0.000013958 -0.000144514 4 6 -0.000429549 -0.000291459 -0.000054483 5 6 -0.000260556 -0.000189596 0.000446702 6 6 0.000079863 0.000096871 -0.000071464 7 6 -0.000367860 -0.000433468 -0.000728101 8 1 0.000074116 0.000102730 0.000179041 9 1 0.000182542 0.000293027 0.000084192 10 1 -0.000108462 0.000020096 0.000260052 11 1 0.000224723 0.000093097 -0.000032447 12 1 0.000171319 0.000021177 -0.000049762 13 1 -0.000115807 0.000094154 -0.000142025 14 1 0.000069529 0.000023720 -0.000016233 15 1 0.000053681 0.000048015 0.000136823 16 1 -0.000028238 -0.000113666 0.000047405 17 1 -0.000016495 0.000155071 0.000026262 18 1 -0.000109975 -0.000045611 0.000052167 19 1 0.000004543 -0.000106941 0.000025395 20 1 -0.000074050 0.000044584 -0.000088639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000728101 RMS 0.000202287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000373065 RMS 0.000107754 Search for a local minimum. Step number 17 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 10 11 12 13 14 15 16 17 DE= -1.08D-05 DEPred=-4.99D-06 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.0183D+00 4.5609D-01 Trust test= 2.16D+00 RLast= 1.52D-01 DXMaxT set to 1.79D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00003 0.00237 0.00531 0.01284 0.01705 Eigenvalues --- 0.01955 0.02365 0.02742 0.03822 0.04036 Eigenvalues --- 0.04693 0.04863 0.05045 0.05213 0.05318 Eigenvalues --- 0.05487 0.05654 0.05856 0.06612 0.06852 Eigenvalues --- 0.07193 0.07489 0.07864 0.08308 0.09259 Eigenvalues --- 0.10791 0.11352 0.15116 0.15465 0.15949 Eigenvalues --- 0.18162 0.19132 0.20398 0.22841 0.25205 Eigenvalues --- 0.26419 0.27040 0.28936 0.29163 0.30908 Eigenvalues --- 0.31457 0.31723 0.31906 0.31929 0.31941 Eigenvalues --- 0.31946 0.31962 0.31970 0.32044 0.32359 Eigenvalues --- 0.33033 0.34518 0.35074 0.76622 Eigenvalue 1 is 3.14D-05 Eigenvector: D27 D26 D24 D23 D25 1 0.22661 0.22530 0.22220 0.22088 0.21504 D22 D8 D21 D20 D9 1 0.21062 -0.20672 0.20629 0.20497 -0.20138 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.64304175D-05. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -0.77564 -1.22436 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.06690592 RMS(Int)= 0.00280007 Iteration 2 RMS(Cart)= 0.00347236 RMS(Int)= 0.00065393 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.00065392 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92192 0.00010 0.00354 0.00282 0.00597 2.92789 R2 2.88895 -0.00027 0.00140 0.00073 0.00233 2.89129 R3 2.05948 0.00007 -0.00058 -0.00022 -0.00079 2.05868 R4 2.06368 0.00008 -0.00068 -0.00031 -0.00099 2.06269 R5 2.91908 -0.00035 -0.00030 -0.00134 -0.00204 2.91704 R6 2.05866 0.00013 -0.00048 0.00001 -0.00047 2.05819 R7 2.05943 0.00011 -0.00084 -0.00028 -0.00112 2.05831 R8 2.92085 0.00000 -0.00512 -0.00368 -0.00861 2.91225 R9 2.06128 0.00013 -0.00018 0.00019 0.00001 2.06129 R10 2.05955 0.00011 0.00003 0.00030 0.00033 2.05988 R11 3.11951 -0.00033 0.01284 0.00732 0.02054 3.14004 R12 2.05888 0.00012 -0.00040 0.00003 -0.00037 2.05851 R13 2.05216 0.00005 -0.00044 -0.00015 -0.00059 2.05157 R14 2.66416 0.00037 -0.00331 -0.00114 -0.00444 2.65972 R15 2.05802 0.00001 0.00036 0.00056 0.00091 2.05893 R16 2.74206 -0.00005 0.00008 -0.00006 0.00002 2.74208 R17 2.05763 0.00002 -0.00041 -0.00035 -0.00076 2.05687 R18 2.08972 -0.00022 0.00132 0.00024 0.00156 2.09128 R19 2.06609 0.00033 -0.00088 0.00024 -0.00064 2.06545 R20 2.05371 0.00004 -0.00006 0.00003 -0.00004 2.05367 A1 1.84320 0.00007 0.00870 0.00641 0.01229 1.85549 A2 1.97945 -0.00002 0.00077 0.00003 0.00182 1.98126 A3 1.92896 0.00000 -0.00242 -0.00109 -0.00292 1.92604 A4 1.92636 -0.00005 -0.00414 -0.00337 -0.00675 1.91961 A5 1.91017 -0.00001 -0.00142 -0.00092 -0.00142 1.90875 A6 1.87552 0.00001 -0.00155 -0.00110 -0.00315 1.87238 A7 1.85352 0.00001 0.00094 0.00044 -0.00214 1.85138 A8 1.92639 -0.00003 -0.00379 -0.00252 -0.00519 1.92119 A9 1.93774 0.00001 0.00657 0.00431 0.01182 1.94956 A10 1.95278 -0.00001 -0.00425 -0.00284 -0.00621 1.94658 A11 1.92391 0.00002 0.00018 0.00036 0.00166 1.92556 A12 1.87063 -0.00000 0.00044 0.00030 0.00018 1.87081 A13 1.88867 -0.00016 0.00023 -0.00141 -0.00403 1.88464 A14 1.97095 0.00000 0.00073 0.00078 0.00249 1.97344 A15 1.93359 0.00005 -0.00182 -0.00119 -0.00245 1.93114 A16 1.89361 0.00008 0.00344 0.00281 0.00710 1.90071 A17 1.89067 0.00007 -0.00336 -0.00137 -0.00380 1.88687 A18 1.88452 -0.00004 0.00068 0.00038 0.00062 1.88514 A19 1.73114 0.00020 -0.00844 -0.00526 -0.01522 1.71592 A20 1.94261 -0.00002 0.00381 0.00229 0.00633 1.94893 A21 1.99634 -0.00005 0.00021 0.00031 0.00100 1.99734 A22 1.93923 -0.00012 0.00619 0.00277 0.00924 1.94847 A23 1.93418 -0.00007 -0.00467 -0.00215 -0.00623 1.92796 A24 1.91441 0.00006 0.00227 0.00157 0.00357 1.91799 A25 1.78126 -0.00015 0.00581 0.00318 0.00791 1.78917 A26 2.09893 0.00001 -0.00091 -0.00085 -0.00138 2.09755 A27 2.00231 0.00012 0.00180 0.00222 0.00404 2.00635 A28 1.66201 0.00006 -0.00836 -0.00450 -0.01216 1.64984 A29 1.84837 0.00002 -0.00592 -0.00311 -0.00889 1.83948 A30 1.99555 -0.00008 0.00420 0.00122 0.00511 2.00067 A31 2.20177 -0.00009 0.00287 0.00162 0.00448 2.20624 A32 2.04189 0.00022 -0.00443 -0.00215 -0.00660 2.03530 A33 2.03842 -0.00014 0.00182 0.00067 0.00247 2.04089 A34 1.82110 0.00011 -0.00176 0.00019 -0.00156 1.81953 A35 1.94435 -0.00017 0.00294 0.00069 0.00362 1.94797 A36 1.99866 -0.00034 0.00442 0.00074 0.00515 2.00381 A37 1.81662 0.00008 -0.00058 0.00098 0.00040 1.81702 A38 1.90330 0.00019 -0.00472 -0.00148 -0.00619 1.89711 A39 1.96426 0.00018 -0.00118 -0.00109 -0.00229 1.96197 D1 0.32159 0.00002 -0.07096 -0.05306 -0.12385 0.19774 D2 2.44154 -0.00000 -0.07767 -0.05765 -0.13553 2.30601 D3 -1.76987 -0.00001 -0.07538 -0.05616 -0.13116 -1.90103 D4 2.43322 -0.00001 -0.06979 -0.05290 -0.12282 2.31040 D5 -1.73001 -0.00004 -0.07651 -0.05749 -0.13449 -1.86451 D6 0.34176 -0.00005 -0.07422 -0.05599 -0.13013 0.21163 D7 -1.74260 -0.00001 -0.07302 -0.05509 -0.12773 -1.87034 D8 0.37735 -0.00004 -0.07974 -0.05968 -0.13941 0.23794 D9 2.44913 -0.00005 -0.07744 -0.05818 -0.13505 2.31408 D10 -0.65990 0.00001 0.04283 0.03173 0.07500 -0.58491 D11 -2.46531 0.00003 0.04950 0.03542 0.08510 -2.38021 D12 1.32990 -0.00000 0.04008 0.03092 0.07099 1.40089 D13 -2.80571 0.00003 0.03884 0.02962 0.06903 -2.73669 D14 1.67206 0.00005 0.04552 0.03331 0.07913 1.75119 D15 -0.81592 0.00001 0.03609 0.02882 0.06503 -0.75089 D16 1.41681 0.00005 0.04409 0.03354 0.07771 1.49452 D17 -0.38860 0.00007 0.05077 0.03723 0.08782 -0.30078 D18 -2.87658 0.00004 0.04134 0.03274 0.07371 -2.80287 D19 0.17808 -0.00002 0.07522 0.05665 0.13195 0.31003 D20 2.27454 -0.00003 0.08015 0.05970 0.13966 2.41421 D21 -1.89220 -0.00003 0.08022 0.05988 0.14042 -1.75178 D22 -1.92488 0.00002 0.08169 0.06107 0.14312 -1.78175 D23 0.17159 0.00001 0.08662 0.06412 0.15084 0.32242 D24 2.28803 0.00000 0.08669 0.06430 0.15159 2.43962 D25 2.27853 0.00001 0.08376 0.06229 0.14581 2.42433 D26 -1.90820 0.00000 0.08869 0.06534 0.15352 -1.75468 D27 0.20824 -0.00000 0.08877 0.06551 0.15428 0.36252 D28 -0.55597 -0.00005 -0.04540 -0.03504 -0.07999 -0.63596 D29 1.48682 -0.00009 -0.04128 -0.03376 -0.07504 1.41178 D30 -2.61450 -0.00007 -0.03490 -0.02949 -0.06409 -2.67859 D31 -2.70020 -0.00001 -0.04852 -0.03684 -0.08486 -2.78506 D32 -0.65741 -0.00004 -0.04440 -0.03555 -0.07991 -0.73732 D33 1.52447 -0.00003 -0.03802 -0.03128 -0.06896 1.45550 D34 1.54138 -0.00004 -0.04937 -0.03806 -0.08736 1.45402 D35 -2.69902 -0.00008 -0.04525 -0.03678 -0.08242 -2.78143 D36 -0.51715 -0.00006 -0.03887 -0.03251 -0.07147 -0.58861 D37 0.74020 0.00004 0.00069 0.00146 0.00147 0.74167 D38 2.87786 0.00003 -0.00143 -0.00006 -0.00189 2.87597 D39 -1.36064 -0.00003 -0.00153 -0.00119 -0.00293 -1.36357 D40 -1.30514 0.00001 -0.00165 0.00053 -0.00128 -1.30643 D41 0.83251 -0.00000 -0.00377 -0.00100 -0.00464 0.82788 D42 2.87720 -0.00006 -0.00387 -0.00212 -0.00567 2.87152 D43 2.84490 0.00007 -0.00559 -0.00190 -0.00789 2.83701 D44 -1.30063 0.00006 -0.00771 -0.00342 -0.01125 -1.31188 D45 0.74406 -0.00000 -0.00781 -0.00455 -0.01228 0.73177 D46 -2.77346 -0.00002 -0.01491 -0.00659 -0.02185 -2.79531 D47 0.42059 0.00002 -0.02087 -0.00991 -0.03110 0.38948 D48 1.63817 0.00012 -0.01622 -0.00726 -0.02313 1.61504 D49 -1.45097 0.00016 -0.02219 -0.01058 -0.03238 -1.48335 D50 -0.28313 0.00008 -0.00635 -0.00176 -0.00815 -0.29128 D51 2.91092 0.00012 -0.01231 -0.00507 -0.01740 2.89351 D52 2.01231 0.00004 -0.01096 -0.00179 -0.01276 1.99956 D53 -2.32107 0.00012 -0.01128 -0.00025 -0.01155 -2.33262 D54 -0.06700 -0.00008 -0.00641 -0.00051 -0.00692 -0.07392 D55 -1.18164 0.00001 -0.00518 0.00145 -0.00372 -1.18536 D56 0.76816 0.00009 -0.00550 0.00299 -0.00251 0.76565 D57 3.02223 -0.00011 -0.00064 0.00273 0.00212 3.02435 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.287984 0.001800 NO RMS Displacement 0.066654 0.001200 NO Predicted change in Energy=-3.122529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036115 -0.163926 -0.057166 2 6 0 -0.037256 0.004421 1.483033 3 6 0 1.443694 -0.025565 1.917417 4 6 0 2.310381 0.243493 0.671852 5 6 0 1.387083 -0.571192 -0.443880 6 6 0 2.013608 0.017939 -1.558038 7 6 0 3.149528 -0.513263 -2.288136 8 1 0 2.745459 -0.740331 -3.293055 9 1 0 3.904826 0.255059 -2.472061 10 1 0 3.575635 -1.421626 -1.870588 11 1 0 1.630294 0.985051 -1.878172 12 1 0 1.619453 -1.625494 -0.297090 13 1 0 2.368985 1.307277 0.444837 14 1 0 3.309048 -0.179592 0.719627 15 1 0 1.680585 0.717530 2.679989 16 1 0 1.709435 -1.007334 2.309460 17 1 0 -0.514934 0.944386 1.756039 18 1 0 -0.592084 -0.793404 1.974988 19 1 0 -0.746464 -0.909046 -0.413553 20 1 0 -0.286641 0.781092 -0.542559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549372 0.000000 3 C 2.471428 1.543633 0.000000 4 C 2.490683 2.495309 1.541094 0.000000 5 C 1.530003 2.464359 2.424177 1.661640 0.000000 6 C 2.546970 3.668015 3.522141 2.260831 1.407465 7 C 3.904816 4.964404 4.564471 3.168339 2.551636 8 H 4.305853 5.577560 5.417979 4.108246 3.160948 9 H 4.640936 5.589776 5.040182 3.525135 3.336951 10 H 4.232617 5.131605 4.565429 3.292035 2.747452 11 H 2.722706 3.878151 3.932258 2.741358 2.130314 12 H 2.221408 2.927482 2.737646 2.215704 1.089539 13 H 2.863731 2.926650 2.191146 1.089314 2.298390 14 H 3.434206 3.437208 2.222154 1.085643 2.280580 15 H 3.349037 2.211834 1.090790 2.157306 3.391977 16 H 3.059281 2.181183 1.090040 2.146501 2.806245 17 H 2.178380 1.089148 2.191591 3.106303 3.279374 18 H 2.198862 1.089211 2.176530 3.346285 3.133274 19 H 1.089408 2.221359 3.318245 3.442492 2.160344 20 H 1.091527 2.183674 3.113879 2.916904 2.154012 6 7 8 9 10 6 C 0.000000 7 C 1.451046 0.000000 8 H 2.029991 1.106659 0.000000 9 H 2.113852 1.092988 1.734637 0.000000 10 H 2.147083 1.086755 1.782349 1.811466 0.000000 11 H 1.088449 2.172806 2.494479 2.461522 3.094592 12 H 2.108606 2.746352 3.320724 3.672861 2.518751 13 H 2.408359 3.375315 4.278582 3.460385 3.776786 14 H 2.627725 3.030415 4.090682 3.275782 2.884949 15 H 4.308272 5.324933 6.239918 5.630697 5.373542 16 H 4.012636 4.843125 5.703754 5.410760 4.596428 17 H 4.270238 5.648750 6.241938 6.155183 5.956777 18 H 4.464323 5.679117 6.236528 6.410750 5.705524 19 H 3.128441 4.341596 4.529185 5.217959 4.589796 20 H 2.627688 4.065668 4.367332 4.644145 4.640346 11 12 13 14 15 11 H 0.000000 12 H 3.052029 0.000000 13 H 2.458835 3.116633 0.000000 14 H 3.305022 2.445215 1.780451 0.000000 15 H 4.566282 3.788997 2.411971 2.701803 0.000000 16 H 4.638116 2.680359 3.044544 2.402392 1.764448 17 H 4.220325 3.921127 3.188719 4.118290 2.392792 18 H 4.790481 3.278050 3.939817 4.143854 2.818683 19 H 3.373675 2.474757 3.918539 4.273567 4.255153 20 H 2.345229 3.079791 2.881697 3.930014 3.776088 16 17 18 19 20 16 H 0.000000 17 H 3.010532 0.000000 18 H 2.335514 1.753228 0.000000 19 H 3.668229 2.862857 2.396318 0.000000 20 H 3.913669 2.315672 2.985026 1.756316 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822515 -1.281929 -0.030071 2 6 0 -2.119751 -0.434902 -0.013343 3 6 0 -1.668562 1.035406 0.118666 4 6 0 -0.178610 1.112342 -0.267458 5 6 0 0.311709 -0.338917 0.376343 6 6 0 1.534703 -0.361824 -0.319874 7 6 0 2.807802 0.143809 0.158758 8 1 0 3.442174 -0.758339 0.250384 9 1 0 3.311854 0.748001 -0.599863 10 1 0 2.767172 0.640651 1.124435 11 1 0 1.512833 -0.764743 -1.330763 12 1 0 0.402449 -0.164051 1.447923 13 1 0 -0.044039 1.138338 -1.348116 14 1 0 0.362637 1.933634 0.192054 15 1 0 -2.234580 1.715148 -0.519611 16 1 0 -1.769746 1.377489 1.148680 17 1 0 -2.685115 -0.598784 -0.929721 18 1 0 -2.768251 -0.707783 0.818139 19 1 0 -0.853800 -2.138305 0.642574 20 1 0 -0.632256 -1.665171 -1.034241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6367102 1.7197451 1.4406961 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 313.2484939645 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 -0.822515 -1.281929 -0.030071 2 C 2 1.9255 1.100 -2.119751 -0.434902 -0.013343 3 C 3 1.9255 1.100 -1.668562 1.035406 0.118666 4 C 4 1.9255 1.100 -0.178610 1.112342 -0.267458 5 C 5 1.9255 1.100 0.311709 -0.338917 0.376343 6 C 6 1.9255 1.100 1.534703 -0.361824 -0.319874 7 C 7 1.9255 1.100 2.807802 0.143809 0.158758 8 H 8 1.4430 1.100 3.442174 -0.758339 0.250384 9 H 9 1.4430 1.100 3.311854 0.748001 -0.599863 10 H 10 1.4430 1.100 2.767172 0.640651 1.124435 11 H 11 1.4430 1.100 1.512833 -0.764743 -1.330763 12 H 12 1.4430 1.100 0.402449 -0.164051 1.447923 13 H 13 1.4430 1.100 -0.044039 1.138338 -1.348116 14 H 14 1.4430 1.100 0.362637 1.933634 0.192054 15 H 15 1.4430 1.100 -2.234580 1.715148 -0.519611 16 H 16 1.4430 1.100 -1.769746 1.377489 1.148680 17 H 17 1.4430 1.100 -2.685115 -0.598784 -0.929721 18 H 18 1.4430 1.100 -2.768251 -0.707783 0.818139 19 H 19 1.4430 1.100 -0.853800 -2.138305 0.642574 20 H 20 1.4430 1.100 -0.632256 -1.665171 -1.034241 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.39D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999993 0.002720 0.000559 0.002530 Ang= 0.43 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1435. Iteration 1 A*A^-1 deviation from orthogonality is 3.73D-15 for 1418 290. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1435. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1063 487. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.431839976 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000924329 0.000468710 -0.000174125 2 6 0.001844210 -0.000228453 0.000284023 3 6 -0.001223530 -0.000040373 -0.000144826 4 6 -0.001039193 -0.001360516 -0.000599066 5 6 -0.000081662 -0.000470812 0.001503196 6 6 -0.000484386 0.000288151 -0.000042550 7 6 -0.000026160 -0.000988671 -0.002160102 8 1 0.000169551 0.000366566 0.000597564 9 1 0.000083164 0.000478948 0.000247642 10 1 -0.000345305 0.000025435 0.000753735 11 1 0.000927233 0.000642069 -0.000210583 12 1 0.000311185 0.000594405 -0.000076555 13 1 -0.000473520 0.000278094 -0.000320174 14 1 0.000221780 0.000130631 -0.000117619 15 1 0.000118445 0.000346588 0.000166093 16 1 -0.000063691 -0.000211652 0.000278308 17 1 0.000050237 0.000431688 0.000133318 18 1 -0.000411066 -0.000236965 -0.000088539 19 1 -0.000039743 -0.000410810 0.000190985 20 1 -0.000461878 -0.000103030 -0.000220726 ------------------------------------------------------------------- Cartesian Forces: Max 0.002160102 RMS 0.000617372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001353326 RMS 0.000349903 Search for a local minimum. Step number 18 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 17 18 DE= -3.68D-05 DEPred=-3.12D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 6.78D-01 DXNew= 3.0183D+00 2.0325D+00 Trust test= 1.18D+00 RLast= 6.78D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00004 0.00234 0.00671 0.01311 0.01702 Eigenvalues --- 0.02012 0.02411 0.02825 0.03819 0.04017 Eigenvalues --- 0.04793 0.04918 0.05054 0.05188 0.05273 Eigenvalues --- 0.05596 0.05626 0.05819 0.06533 0.06820 Eigenvalues --- 0.07280 0.07487 0.07834 0.08322 0.09357 Eigenvalues --- 0.10824 0.11347 0.15129 0.15451 0.15939 Eigenvalues --- 0.18090 0.19097 0.20334 0.23301 0.25199 Eigenvalues --- 0.26430 0.27442 0.28918 0.29165 0.30885 Eigenvalues --- 0.31469 0.31739 0.31908 0.31936 0.31942 Eigenvalues --- 0.31947 0.31965 0.31973 0.32059 0.32358 Eigenvalues --- 0.33016 0.34561 0.34959 0.89773 Eigenvalue 1 is 4.36D-05 Eigenvector: D27 D24 D26 D23 D8 1 0.22137 0.21928 0.21893 0.21684 -0.21212 D25 D22 D5 D2 D9 1 0.20961 0.20752 -0.20507 -0.20498 -0.20452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.99686187D-05. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=T Rises=F RFO-DIIS coefs: 0.28977 3.00000 -1.03195 -1.25781 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01765987 RMS(Int)= 0.00049729 Iteration 2 RMS(Cart)= 0.00024441 RMS(Int)= 0.00045959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92789 0.00014 -0.00027 0.00187 0.00132 2.92921 R2 2.89129 -0.00057 -0.00010 0.00076 0.00080 2.89209 R3 2.05868 0.00024 -0.00007 -0.00013 -0.00020 2.05848 R4 2.06269 0.00012 -0.00004 -0.00020 -0.00024 2.06244 R5 2.91704 -0.00135 0.00107 -0.00163 -0.00083 2.91621 R6 2.05819 0.00039 -0.00019 0.00009 -0.00009 2.05810 R7 2.05831 0.00034 -0.00013 -0.00012 -0.00026 2.05805 R8 2.91225 0.00022 0.00039 -0.00271 -0.00217 2.91007 R9 2.06129 0.00037 -0.00020 0.00021 0.00002 2.06131 R10 2.05988 0.00028 -0.00019 0.00030 0.00012 2.06000 R11 3.14004 -0.00135 -0.00030 0.00557 0.00552 3.14556 R12 2.05851 0.00031 -0.00018 0.00010 -0.00008 2.05843 R13 2.05157 0.00015 -0.00006 -0.00008 -0.00014 2.05143 R14 2.65972 0.00113 -0.00049 -0.00057 -0.00106 2.65866 R15 2.05893 -0.00052 -0.00023 0.00043 0.00020 2.05913 R16 2.74208 0.00024 0.00005 -0.00001 0.00004 2.74211 R17 2.05687 0.00031 0.00007 -0.00026 -0.00019 2.05668 R18 2.09128 -0.00068 0.00034 -0.00001 0.00032 2.09161 R19 2.06545 0.00036 -0.00048 0.00042 -0.00006 2.06538 R20 2.05367 0.00014 -0.00005 0.00004 -0.00000 2.05367 A1 1.85549 0.00002 0.00101 0.00378 0.00279 1.85828 A2 1.98126 -0.00007 -0.00045 0.00018 0.00045 1.98171 A3 1.92604 -0.00001 -0.00061 -0.00049 -0.00068 1.92536 A4 1.91961 0.00003 0.00015 -0.00247 -0.00181 1.91780 A5 1.90875 0.00007 -0.00060 -0.00021 -0.00011 1.90864 A6 1.87238 -0.00003 0.00051 -0.00082 -0.00067 1.87171 A7 1.85138 0.00021 0.00256 -0.00123 -0.00113 1.85026 A8 1.92119 -0.00016 -0.00054 -0.00157 -0.00131 1.91988 A9 1.94956 -0.00008 -0.00106 0.00353 0.00311 1.95268 A10 1.94658 -0.00010 -0.00033 -0.00193 -0.00167 1.94491 A11 1.92556 0.00005 -0.00098 0.00082 0.00065 1.92621 A12 1.87081 0.00007 0.00037 0.00038 0.00034 1.87115 A13 1.88464 -0.00046 0.00306 -0.00254 -0.00147 1.88317 A14 1.97344 0.00004 -0.00094 0.00095 0.00069 1.97413 A15 1.93114 0.00015 -0.00029 -0.00072 -0.00064 1.93050 A16 1.90071 0.00022 -0.00117 0.00253 0.00193 1.90264 A17 1.88687 0.00014 -0.00101 -0.00052 -0.00087 1.88599 A18 1.88514 -0.00008 0.00032 0.00032 0.00033 1.88547 A19 1.71592 0.00055 0.00141 -0.00388 -0.00352 1.71240 A20 1.94893 -0.00012 -0.00024 0.00142 0.00134 1.95027 A21 1.99734 -0.00008 -0.00048 0.00059 0.00043 1.99776 A22 1.94847 -0.00040 0.00030 0.00166 0.00215 1.95062 A23 1.92796 -0.00013 -0.00077 -0.00132 -0.00167 1.92629 A24 1.91799 0.00017 -0.00001 0.00110 0.00092 1.91890 A25 1.78917 -0.00025 0.00083 0.00233 0.00239 1.79156 A26 2.09755 0.00025 -0.00006 -0.00045 -0.00023 2.09732 A27 2.00635 0.00011 -0.00081 0.00163 0.00083 2.00718 A28 1.64984 -0.00002 -0.00061 -0.00284 -0.00295 1.64689 A29 1.83948 0.00005 -0.00026 -0.00228 -0.00243 1.83705 A30 2.00067 -0.00022 0.00098 0.00038 0.00113 2.00180 A31 2.20624 -0.00071 0.00002 0.00105 0.00106 2.20730 A32 2.03530 0.00118 -0.00024 -0.00133 -0.00157 2.03372 A33 2.04089 -0.00047 0.00025 0.00035 0.00059 2.04148 A34 1.81953 0.00013 -0.00077 0.00062 -0.00014 1.81939 A35 1.94797 -0.00035 0.00064 0.00004 0.00066 1.94863 A36 2.00381 -0.00101 0.00119 0.00011 0.00128 2.00510 A37 1.81702 0.00023 -0.00089 0.00091 0.00002 1.81704 A38 1.89711 0.00057 -0.00078 -0.00057 -0.00135 1.89576 A39 1.96197 0.00057 0.00029 -0.00092 -0.00065 1.96131 D1 0.19774 -0.00004 0.00853 -0.04177 -0.03307 0.16467 D2 2.30601 -0.00012 0.00933 -0.04568 -0.03646 2.26955 D3 -1.90103 -0.00019 0.00879 -0.04398 -0.03491 -1.93594 D4 2.31040 -0.00003 0.00907 -0.04216 -0.03314 2.27726 D5 -1.86451 -0.00011 0.00987 -0.04607 -0.03654 -1.90105 D6 0.21163 -0.00018 0.00933 -0.04437 -0.03498 0.17665 D7 -1.87034 -0.00012 0.00897 -0.04345 -0.03419 -1.90453 D8 0.23794 -0.00021 0.00977 -0.04736 -0.03758 0.20036 D9 2.31408 -0.00028 0.00923 -0.04567 -0.03603 2.27805 D10 -0.58491 0.00010 -0.00534 0.02704 0.02200 -0.56290 D11 -2.38021 0.00019 -0.00513 0.02912 0.02412 -2.35610 D12 1.40089 0.00006 -0.00553 0.02647 0.02094 1.42183 D13 -2.73669 0.00015 -0.00554 0.02591 0.02077 -2.71591 D14 1.75119 0.00024 -0.00532 0.02799 0.02289 1.77408 D15 -0.75089 0.00011 -0.00572 0.02534 0.01971 -0.73118 D16 1.49452 0.00013 -0.00582 0.02848 0.02272 1.51724 D17 -0.30078 0.00023 -0.00561 0.03057 0.02483 -0.27596 D18 -2.80287 0.00009 -0.00600 0.02791 0.02165 -2.78122 D19 0.31003 -0.00021 -0.00948 0.04268 0.03327 0.34331 D20 2.41421 -0.00023 -0.00945 0.04470 0.03513 2.44934 D21 -1.75178 -0.00019 -0.00991 0.04525 0.03557 -1.71621 D22 -1.78175 -0.00009 -0.01019 0.04641 0.03649 -1.74527 D23 0.32242 -0.00011 -0.01017 0.04843 0.03834 0.36076 D24 2.43962 -0.00007 -0.01062 0.04898 0.03878 2.47841 D25 2.42433 -0.00014 -0.00978 0.04664 0.03670 2.46104 D26 -1.75468 -0.00016 -0.00976 0.04866 0.03855 -1.71612 D27 0.36252 -0.00013 -0.01021 0.04921 0.03900 0.40152 D28 -0.63596 0.00001 0.00592 -0.02458 -0.01832 -0.65428 D29 1.41178 -0.00021 0.00696 -0.02419 -0.01722 1.39456 D30 -2.67859 -0.00014 0.00630 -0.02100 -0.01449 -2.69307 D31 -2.78506 0.00011 0.00591 -0.02569 -0.01943 -2.80449 D32 -0.73732 -0.00011 0.00695 -0.02531 -0.01833 -0.75565 D33 1.45550 -0.00003 0.00628 -0.02212 -0.01560 1.43990 D34 1.45402 0.00000 0.00670 -0.02716 -0.02039 1.43363 D35 -2.78143 -0.00021 0.00774 -0.02677 -0.01929 -2.80072 D36 -0.58861 -0.00014 0.00708 -0.02358 -0.01656 -0.60517 D37 0.74167 -0.00003 -0.00021 -0.00198 -0.00268 0.73899 D38 2.87597 0.00017 -0.00021 -0.00279 -0.00329 2.87268 D39 -1.36357 -0.00006 0.00038 -0.00390 -0.00366 -1.36723 D40 -1.30643 -0.00003 -0.00086 -0.00218 -0.00315 -1.30958 D41 0.82788 0.00017 -0.00086 -0.00299 -0.00376 0.82411 D42 2.87152 -0.00006 -0.00027 -0.00410 -0.00414 2.86739 D43 2.83701 0.00012 -0.00055 -0.00382 -0.00464 2.83237 D44 -1.31188 0.00032 -0.00055 -0.00463 -0.00525 -1.31712 D45 0.73177 0.00009 0.00005 -0.00574 -0.00562 0.72615 D46 -2.79531 0.00006 -0.00101 -0.00362 -0.00489 -2.80020 D47 0.38948 0.00027 -0.00108 -0.00591 -0.00722 0.38226 D48 1.61504 0.00031 -0.00157 -0.00447 -0.00579 1.60925 D49 -1.48335 0.00051 -0.00163 -0.00676 -0.00813 -1.49148 D50 -0.29128 0.00031 -0.00125 -0.00054 -0.00182 -0.29310 D51 2.89351 0.00052 -0.00132 -0.00283 -0.00415 2.88936 D52 1.99956 0.00015 -0.00288 0.00045 -0.00244 1.99711 D53 -2.33262 0.00033 -0.00404 0.00185 -0.00222 -2.33484 D54 -0.07392 -0.00009 -0.00208 0.00068 -0.00139 -0.07531 D55 -1.18536 -0.00002 -0.00287 0.00271 -0.00015 -1.18551 D56 0.76565 0.00016 -0.00403 0.00411 0.00008 0.76573 D57 3.02435 -0.00026 -0.00207 0.00294 0.00091 3.02525 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.080556 0.001800 NO RMS Displacement 0.017643 0.001200 NO Predicted change in Energy=-5.999737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038592 -0.176648 -0.056068 2 6 0 -0.035966 0.021809 1.481243 3 6 0 1.443939 -0.033816 1.915097 4 6 0 2.311924 0.238885 0.672653 5 6 0 1.386439 -0.577626 -0.444282 6 6 0 2.010421 0.017663 -1.555883 7 6 0 3.151680 -0.502662 -2.285526 8 1 0 2.750087 -0.733233 -3.290829 9 1 0 3.900319 0.272212 -2.468986 10 1 0 3.586390 -1.407683 -1.869595 11 1 0 1.617887 0.981164 -1.875387 12 1 0 1.624334 -1.630966 -0.298660 13 1 0 2.371204 1.302986 0.447506 14 1 0 3.309843 -0.185886 0.719389 15 1 0 1.691121 0.694925 2.688195 16 1 0 1.696137 -1.024876 2.292614 17 1 0 -0.489103 0.979364 1.734009 18 1 0 -0.609685 -0.750776 1.991186 19 1 0 -0.742470 -0.935481 -0.395640 20 1 0 -0.301389 0.756122 -0.558091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550070 0.000000 3 C 2.470585 1.543193 0.000000 4 C 2.495721 2.492695 1.539945 0.000000 5 C 1.530426 2.467833 2.421922 1.664559 0.000000 6 C 2.546695 3.662219 3.517279 2.259693 1.406905 7 C 3.905714 4.962328 4.558665 3.163211 2.551838 8 H 4.306994 5.577173 5.412659 4.104411 3.160156 9 H 4.640977 5.582235 5.034644 3.520512 3.337850 10 H 4.236133 5.137415 4.560867 3.286104 2.749600 11 H 2.719260 3.862973 3.927876 2.743205 2.128722 12 H 2.222434 2.942162 2.735718 2.216432 1.089644 13 H 2.872285 2.916247 2.191046 1.089273 2.302553 14 H 3.437068 3.437732 2.221360 1.085568 2.281901 15 H 3.358947 2.211933 1.090799 2.157726 3.394794 16 H 3.040573 2.180380 1.090102 2.144892 2.790438 17 H 2.178004 1.089098 2.189973 3.085537 3.269071 18 H 2.201595 1.089074 2.176509 3.354662 3.153727 19 H 1.089303 2.222215 3.306493 3.442340 2.159323 20 H 1.091398 2.183700 3.128392 2.934564 2.154205 6 7 8 9 10 6 C 0.000000 7 C 1.451064 0.000000 8 H 2.030022 1.106831 0.000000 9 H 2.114300 1.092953 1.734756 0.000000 10 H 2.147954 1.086754 1.781626 1.811040 0.000000 11 H 1.088348 2.173125 2.494897 2.462614 3.095421 12 H 2.108945 2.748361 3.320590 3.675936 2.523362 13 H 2.407444 3.367338 4.273744 3.450596 3.767408 14 H 2.628077 3.025702 4.085923 3.274790 2.876127 15 H 4.309621 5.320277 6.237770 5.626345 5.365302 16 H 3.999574 4.832254 5.689526 5.404969 4.587329 17 H 4.242155 5.622131 6.218870 6.118191 5.940842 18 H 4.476287 5.700849 6.260037 6.424933 5.739704 19 H 3.135770 4.350103 4.541033 5.226162 4.597232 20 H 2.624000 4.061065 4.358617 4.641125 4.638634 11 12 13 14 15 11 H 0.000000 12 H 3.051120 0.000000 13 H 2.463105 3.118117 0.000000 14 H 3.310224 2.442462 1.780928 0.000000 15 H 4.573137 3.786230 2.419285 2.696718 0.000000 16 H 4.626290 2.662181 3.046159 2.404785 1.764717 17 H 4.179372 3.925835 3.152964 4.101129 2.396822 18 H 4.786656 3.317977 3.935300 4.159239 2.805277 19 H 3.381488 2.468777 3.926397 4.269241 4.253308 20 H 2.338703 3.077970 2.907411 3.944659 3.809490 16 17 18 19 20 16 H 0.000000 17 H 3.017332 0.000000 18 H 2.341539 1.753301 0.000000 19 H 3.630634 2.875106 2.397642 0.000000 20 H 3.910062 2.310584 2.977348 1.755695 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.825158 -1.283569 -0.017261 2 6 0 -2.119301 -0.430526 -0.032339 3 6 0 -1.664436 1.035793 0.124030 4 6 0 -0.176285 1.113632 -0.264274 5 6 0 0.311694 -0.340311 0.382782 6 6 0 1.531149 -0.365540 -0.318411 7 6 0 2.806202 0.144646 0.150139 8 1 0 3.441337 -0.756676 0.246554 9 1 0 3.306998 0.742823 -0.615324 10 1 0 2.771281 0.649029 1.112124 11 1 0 1.504225 -0.777037 -1.325608 12 1 0 0.405793 -0.160524 1.453365 13 1 0 -0.042101 1.140094 -1.344927 14 1 0 0.366243 1.933314 0.196424 15 1 0 -2.231097 1.728634 -0.499435 16 1 0 -1.760532 1.358882 1.160708 17 1 0 -2.655313 -0.583342 -0.968006 18 1 0 -2.796116 -0.705548 0.775354 19 1 0 -0.867352 -2.126063 0.671944 20 1 0 -0.626545 -1.688346 -1.011172 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6292923 1.7224156 1.4420927 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 313.2807681837 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 -0.825158 -1.283569 -0.017261 2 C 2 1.9255 1.100 -2.119301 -0.430526 -0.032339 3 C 3 1.9255 1.100 -1.664436 1.035793 0.124030 4 C 4 1.9255 1.100 -0.176285 1.113632 -0.264274 5 C 5 1.9255 1.100 0.311694 -0.340311 0.382782 6 C 6 1.9255 1.100 1.531149 -0.365540 -0.318411 7 C 7 1.9255 1.100 2.806202 0.144646 0.150139 8 H 8 1.4430 1.100 3.441337 -0.756676 0.246554 9 H 9 1.4430 1.100 3.306998 0.742823 -0.615324 10 H 10 1.4430 1.100 2.771281 0.649029 1.112124 11 H 11 1.4430 1.100 1.504225 -0.777037 -1.325608 12 H 12 1.4430 1.100 0.405793 -0.160524 1.453365 13 H 13 1.4430 1.100 -0.042101 1.140094 -1.344927 14 H 14 1.4430 1.100 0.366243 1.933314 0.196424 15 H 15 1.4430 1.100 -2.231097 1.728634 -0.499435 16 H 16 1.4430 1.100 -1.760532 1.358882 1.160708 17 H 17 1.4430 1.100 -2.655313 -0.583342 -0.968006 18 H 18 1.4430 1.100 -2.796116 -0.705548 0.775354 19 H 19 1.4430 1.100 -0.867352 -2.126063 0.671944 20 H 20 1.4430 1.100 -0.626545 -1.688346 -1.011172 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.34D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000411 0.000164 0.000569 Ang= 0.08 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1419 291. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1403 239. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.431846569 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.001010002 0.000581226 -0.000202882 2 6 0.002266126 -0.000331567 0.000295793 3 6 -0.001515738 -0.000035483 -0.000136498 4 6 -0.001190240 -0.001593656 -0.000760899 5 6 0.000013077 -0.000563875 0.001773029 6 6 -0.000624227 0.000309228 -0.000017595 7 6 0.000087335 -0.001083052 -0.002500846 8 1 0.000183060 0.000427725 0.000700220 9 1 0.000046055 0.000498971 0.000289917 10 1 -0.000412585 0.000015971 0.000875782 11 1 0.001099585 0.000796394 -0.000259791 12 1 0.000335687 0.000736642 -0.000100832 13 1 -0.000537648 0.000333268 -0.000332074 14 1 0.000248744 0.000146043 -0.000182730 15 1 0.000126031 0.000424552 0.000167024 16 1 -0.000077242 -0.000227286 0.000376963 17 1 0.000080325 0.000504545 0.000186416 18 1 -0.000510321 -0.000279117 -0.000143796 19 1 -0.000044495 -0.000501585 0.000253670 20 1 -0.000583531 -0.000158947 -0.000280871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002500846 RMS 0.000730189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001639328 RMS 0.000415171 Search for a local minimum. Step number 19 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 18 19 DE= -6.59D-06 DEPred=-6.00D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 3.4183D+00 5.3029D-01 Trust test= 1.10D+00 RLast= 1.77D-01 DXMaxT set to 2.03D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00004 0.00233 0.00767 0.01318 0.01705 Eigenvalues --- 0.02095 0.02469 0.03025 0.03816 0.04015 Eigenvalues --- 0.04800 0.04930 0.05065 0.05174 0.05287 Eigenvalues --- 0.05593 0.05663 0.05876 0.06512 0.06835 Eigenvalues --- 0.07291 0.07498 0.07812 0.08464 0.09492 Eigenvalues --- 0.10825 0.11354 0.15128 0.15431 0.15971 Eigenvalues --- 0.18076 0.19107 0.20324 0.23657 0.25164 Eigenvalues --- 0.26433 0.28228 0.28978 0.29413 0.30867 Eigenvalues --- 0.31517 0.31781 0.31910 0.31936 0.31945 Eigenvalues --- 0.31955 0.31970 0.31993 0.32112 0.32369 Eigenvalues --- 0.33104 0.34632 0.35149 1.03813 Eigenvalue 1 is 3.98D-05 Eigenvector: D8 D27 D24 D26 D23 1 -0.21634 0.21513 0.21383 0.21277 0.21146 D5 D9 D2 D25 D22 1 -0.21050 -0.20799 -0.20793 0.20402 0.20271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-4.39392913D-05. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 0.00000 -2.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.12182644 RMS(Int)= 0.06857295 Iteration 2 RMS(Cart)= 0.06700562 RMS(Int)= 0.00673899 Iteration 3 RMS(Cart)= 0.00374682 RMS(Int)= 0.00587111 Iteration 4 RMS(Cart)= 0.00000465 RMS(Int)= 0.00587111 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00587111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92921 0.00013 0.01458 0.00028 0.01153 2.94074 R2 2.89209 -0.00061 0.00627 0.00104 0.00896 2.90105 R3 2.05848 0.00029 -0.00199 0.00001 -0.00198 2.05651 R4 2.06244 0.00015 -0.00246 -0.00036 -0.00282 2.05963 R5 2.91621 -0.00164 -0.00574 -0.00226 -0.01174 2.90447 R6 2.05810 0.00046 -0.00112 0.00014 -0.00098 2.05712 R7 2.05805 0.00040 -0.00276 0.00014 -0.00262 2.05543 R8 2.91007 0.00031 -0.02156 -0.00069 -0.02054 2.88953 R9 2.06131 0.00042 0.00006 0.00022 0.00028 2.06159 R10 2.06000 0.00033 0.00090 0.00022 0.00112 2.06112 R11 3.14556 -0.00160 0.05211 0.00217 0.05770 3.20326 R12 2.05843 0.00036 -0.00090 0.00003 -0.00087 2.05755 R13 2.05143 0.00017 -0.00146 0.00008 -0.00138 2.05004 R14 2.65866 0.00130 -0.01100 0.00030 -0.01071 2.64796 R15 2.05913 -0.00066 0.00222 -0.00079 0.00143 2.06055 R16 2.74211 0.00030 0.00011 0.00109 0.00121 2.74332 R17 2.05668 0.00039 -0.00190 0.00022 -0.00168 2.05500 R18 2.09161 -0.00079 0.00377 -0.00049 0.00329 2.09489 R19 2.06538 0.00034 -0.00141 -0.00026 -0.00167 2.06371 R20 2.05367 0.00016 -0.00008 0.00014 0.00006 2.05373 A1 1.85828 -0.00003 0.03016 0.00293 0.00740 1.86569 A2 1.98171 -0.00008 0.00454 -0.00131 0.01177 1.99348 A3 1.92536 0.00002 -0.00719 -0.00085 -0.00202 1.92334 A4 1.91780 0.00007 -0.01713 -0.00180 -0.01254 1.90526 A5 1.90864 0.00009 -0.00306 0.00155 0.00795 1.91658 A6 1.87171 -0.00006 -0.00763 -0.00042 -0.01241 1.85930 A7 1.85026 0.00030 -0.00653 0.00142 -0.03620 1.81405 A8 1.91988 -0.00019 -0.01301 -0.00157 -0.00644 1.91344 A9 1.95268 -0.00013 0.02987 0.00025 0.03954 1.99222 A10 1.94491 -0.00014 -0.01575 -0.00241 -0.01189 1.93302 A11 1.92621 0.00006 0.00461 0.00076 0.01712 1.94333 A12 1.87115 0.00009 0.00104 0.00145 -0.00260 1.86855 A13 1.88317 -0.00054 -0.01099 0.00018 -0.03531 1.84786 A14 1.97413 0.00005 0.00636 -0.00066 0.01525 1.98938 A15 1.93050 0.00017 -0.00618 -0.00003 -0.00261 1.92789 A16 1.90264 0.00026 0.01806 -0.00071 0.02560 1.92825 A17 1.88599 0.00017 -0.00935 0.00020 -0.00239 1.88360 A18 1.88547 -0.00010 0.00189 0.00103 -0.00096 1.88451 A19 1.71240 0.00063 -0.03748 0.00176 -0.04846 1.66394 A20 1.95027 -0.00015 0.01533 -0.00178 0.01539 1.96566 A21 1.99776 -0.00006 0.00285 0.00085 0.00784 2.00561 A22 1.95062 -0.00045 0.02277 -0.00184 0.02240 1.97302 A23 1.92629 -0.00016 -0.01579 0.00037 -0.00937 1.91692 A24 1.91890 0.00020 0.00898 0.00062 0.00716 1.92606 A25 1.79156 -0.00027 0.02059 0.00474 0.01465 1.80621 A26 2.09732 0.00032 -0.00322 0.00203 0.00211 2.09943 A27 2.00718 0.00011 0.00974 -0.00181 0.00822 2.01540 A28 1.64689 -0.00005 -0.03023 -0.00069 -0.02471 1.62219 A29 1.83705 0.00007 -0.02263 -0.00251 -0.02301 1.81404 A30 2.00180 -0.00026 0.01249 -0.00118 0.00870 2.01050 A31 2.20730 -0.00089 0.01108 -0.00092 0.01006 2.21736 A32 2.03372 0.00144 -0.01634 0.00167 -0.01477 2.01895 A33 2.04148 -0.00055 0.00613 -0.00078 0.00525 2.04674 A34 1.81939 0.00013 -0.00341 0.00042 -0.00296 1.81643 A35 1.94863 -0.00038 0.00855 -0.00067 0.00779 1.95642 A36 2.00510 -0.00118 0.01287 -0.00004 0.01276 2.01785 A37 1.81704 0.00026 0.00084 0.00028 0.00112 1.81816 A38 1.89576 0.00067 -0.01509 0.00050 -0.01455 1.88121 A39 1.96131 0.00066 -0.00590 -0.00033 -0.00637 1.95494 D1 0.16467 -0.00006 -0.31383 -0.02611 -0.33584 -0.17116 D2 2.26955 -0.00016 -0.34398 -0.02902 -0.37363 1.89592 D3 -1.93594 -0.00025 -0.33214 -0.02808 -0.35548 -2.29142 D4 2.27726 -0.00004 -0.31192 -0.02715 -0.33918 1.93808 D5 -1.90105 -0.00014 -0.34206 -0.03005 -0.37698 -2.27802 D6 0.17665 -0.00023 -0.33022 -0.02912 -0.35882 -0.18217 D7 -1.90453 -0.00016 -0.32384 -0.02921 -0.34860 -2.25313 D8 0.20036 -0.00025 -0.35399 -0.03212 -0.38640 -0.18604 D9 2.27805 -0.00035 -0.34215 -0.03118 -0.36825 1.90980 D10 -0.56290 0.00011 0.19400 0.02524 0.22174 -0.34116 D11 -2.35610 0.00023 0.21843 0.02228 0.24149 -2.11461 D12 1.42183 0.00007 0.18386 0.02431 0.20696 1.62878 D13 -2.71591 0.00018 0.17960 0.02606 0.21027 -2.50564 D14 1.77408 0.00030 0.20404 0.02310 0.23001 2.00409 D15 -0.73118 0.00015 0.16947 0.02514 0.19548 -0.53570 D16 1.51724 0.00016 0.20086 0.02672 0.22793 1.74517 D17 -0.27596 0.00028 0.22529 0.02376 0.24767 -0.02828 D18 -2.78122 0.00012 0.19072 0.02579 0.21315 -2.56807 D19 0.34331 -0.00025 0.33045 0.01702 0.34561 0.68892 D20 2.44934 -0.00027 0.34958 0.01583 0.36268 2.81202 D21 -1.71621 -0.00024 0.35199 0.01668 0.37028 -1.34592 D22 -1.74527 -0.00013 0.35922 0.01938 0.38061 -1.36465 D23 0.36076 -0.00015 0.37835 0.01819 0.39768 0.75845 D24 2.47841 -0.00011 0.38076 0.01904 0.40529 2.88369 D25 2.46104 -0.00019 0.36502 0.01861 0.38043 2.84146 D26 -1.71612 -0.00021 0.38415 0.01743 0.39750 -1.31862 D27 0.40152 -0.00017 0.38656 0.01828 0.40510 0.80662 D28 -0.65428 0.00002 -0.19660 -0.00140 -0.19209 -0.84637 D29 1.39456 -0.00022 -0.18451 -0.00323 -0.18663 1.20792 D30 -2.69307 -0.00013 -0.15715 -0.00319 -0.15652 -2.84959 D31 -2.80449 0.00013 -0.20858 -0.00027 -0.20382 -3.00831 D32 -0.75565 -0.00011 -0.19650 -0.00210 -0.19836 -0.95402 D33 1.43990 -0.00002 -0.16913 -0.00206 -0.16825 1.27165 D34 1.43363 0.00001 -0.21550 -0.00122 -0.21546 1.21817 D35 -2.80072 -0.00023 -0.20341 -0.00305 -0.21000 -3.01072 D36 -0.60517 -0.00014 -0.17605 -0.00301 -0.17988 -0.78505 D37 0.73899 -0.00004 -0.00243 -0.01465 -0.02317 0.71581 D38 2.87268 0.00021 -0.01036 -0.01164 -0.02548 2.84719 D39 -1.36723 -0.00007 -0.01318 -0.01369 -0.02903 -1.39627 D40 -1.30958 -0.00004 -0.00887 -0.01287 -0.02296 -1.33253 D41 0.82411 0.00022 -0.01680 -0.00985 -0.02527 0.79885 D42 2.86739 -0.00006 -0.01962 -0.01191 -0.02882 2.83857 D43 2.83237 0.00014 -0.02506 -0.01264 -0.04119 2.79118 D44 -1.31712 0.00040 -0.03299 -0.00963 -0.04350 -1.36062 D45 0.72615 0.00011 -0.03581 -0.01169 -0.04705 0.67910 D46 -2.80020 0.00009 -0.05348 0.00850 -0.04867 -2.84887 D47 0.38226 0.00034 -0.07665 0.00912 -0.07104 0.31123 D48 1.60925 0.00036 -0.05785 0.00279 -0.05096 1.55829 D49 -1.49148 0.00060 -0.08102 0.00341 -0.07332 -1.56480 D50 -0.29310 0.00037 -0.01995 0.00625 -0.01439 -0.30749 D51 2.88936 0.00062 -0.04311 0.00687 -0.03676 2.85261 D52 1.99711 0.00018 -0.03040 0.00294 -0.02756 1.96955 D53 -2.33484 0.00039 -0.02753 0.00320 -0.02447 -2.35931 D54 -0.07531 -0.00008 -0.01662 0.00208 -0.01457 -0.08988 D55 -1.18551 -0.00003 -0.00774 0.00237 -0.00529 -1.19080 D56 0.76573 0.00018 -0.00487 0.00263 -0.00220 0.76353 D57 3.02525 -0.00029 0.00604 0.00150 0.00770 3.03296 Item Value Threshold Converged? Maximum Force 0.001639 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.891600 0.001800 NO RMS Displacement 0.178311 0.001200 NO Predicted change in Energy=-2.742358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058314 -0.298793 -0.031456 2 6 0 -0.003487 0.193172 1.443885 3 6 0 1.433346 -0.125180 1.887133 4 6 0 2.323525 0.204013 0.688268 5 6 0 1.381606 -0.636453 -0.442986 6 6 0 1.977012 0.015575 -1.531021 7 6 0 3.163927 -0.399472 -2.256562 8 1 0 2.784593 -0.667568 -3.263118 9 1 0 3.845155 0.433958 -2.440787 10 1 0 3.680880 -1.266882 -1.854740 11 1 0 1.498061 0.939603 -1.846214 12 1 0 1.676002 -1.677654 -0.308077 13 1 0 2.377692 1.272831 0.487757 14 1 0 3.319803 -0.223465 0.727802 15 1 0 1.758893 0.429856 2.768111 16 1 0 1.539229 -1.189320 2.101636 17 1 0 -0.189464 1.265171 1.479111 18 1 0 -0.733291 -0.278961 2.097748 19 1 0 -0.688616 -1.172066 -0.187703 20 1 0 -0.452033 0.487113 -0.675843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556170 0.000000 3 C 2.436426 1.536980 0.000000 4 C 2.538498 2.446643 1.529074 0.000000 5 C 1.535167 2.483353 2.386112 1.695090 0.000000 6 C 2.547563 3.578266 3.463981 2.254068 1.401239 7 C 3.917151 4.906837 4.498928 3.121296 2.553799 8 H 4.319926 5.538063 5.352116 4.072553 3.149999 9 H 4.645307 5.473637 4.986016 3.487007 3.347547 10 H 4.271198 5.156282 4.511818 3.236175 2.770767 11 H 2.692447 3.692771 3.882760 2.765154 2.113424 12 H 2.232852 3.064318 2.699630 2.225457 1.090399 13 H 2.945116 2.783857 2.191912 1.088811 2.346025 14 H 3.463209 3.424999 2.216400 1.084837 2.301719 15 H 3.416247 2.217110 1.090948 2.166925 3.404483 16 H 2.809851 2.173452 1.090695 2.134036 2.608756 17 H 2.178301 1.088581 2.175562 2.840177 3.127122 18 H 2.233718 1.087686 2.182275 3.400592 3.325044 19 H 1.088256 2.235030 3.147005 3.425480 2.153571 20 H 1.089907 2.186513 3.240124 3.105586 2.163065 6 7 8 9 10 6 C 0.000000 7 C 1.451702 0.000000 8 H 2.029540 1.108570 0.000000 9 H 2.119594 1.092070 1.736197 0.000000 10 H 2.157001 1.086785 1.773707 1.806459 0.000000 11 H 1.087459 2.176377 2.499156 2.473468 3.103763 12 H 2.110266 2.764826 3.313837 3.703050 2.565235 13 H 2.411784 3.308481 4.242615 3.381349 3.692659 14 H 2.638657 2.993610 4.051064 3.278438 2.808668 15 H 4.324551 5.282920 6.215475 5.611161 5.286180 16 H 3.852224 4.717774 5.532065 5.346582 4.499510 17 H 3.913568 5.288811 5.921929 5.686359 5.701352 18 H 4.538773 5.844899 6.423816 6.486041 6.006917 19 H 3.212564 4.440627 4.666463 5.311383 4.677659 20 H 2.618003 4.044733 4.301515 4.645824 4.641902 11 12 13 14 15 11 H 0.000000 12 H 3.040980 0.000000 13 H 2.516388 3.135455 0.000000 14 H 3.361105 2.426889 1.784404 0.000000 15 H 4.649717 3.729799 2.508692 2.650685 0.000000 16 H 4.485479 2.462497 3.061015 2.447599 1.764702 17 H 3.743197 3.915894 2.751933 3.885288 2.481001 18 H 4.692405 3.680901 3.831233 4.278716 2.676339 19 H 3.462854 2.421060 3.979449 4.219647 4.158521 20 H 2.318918 3.057777 3.158901 4.086794 4.092956 16 17 18 19 20 16 H 0.000000 17 H 3.066014 0.000000 18 H 2.448084 1.750087 0.000000 19 H 3.194475 2.994587 2.454164 0.000000 20 H 3.806565 2.306110 2.891156 1.745602 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.858874 -1.288665 0.101031 2 6 0 -2.084138 -0.386176 -0.224402 3 6 0 -1.627587 1.021587 0.190413 4 6 0 -0.163328 1.129211 -0.236702 5 6 0 0.307972 -0.351011 0.441641 6 6 0 1.493216 -0.397915 -0.304327 7 6 0 2.784438 0.149872 0.069992 8 1 0 3.425050 -0.743488 0.212999 9 1 0 3.256756 0.688410 -0.754331 10 1 0 2.802058 0.722295 0.993638 11 1 0 1.421044 -0.885998 -1.273417 12 1 0 0.434864 -0.125898 1.500976 13 1 0 -0.043727 1.159637 -1.318497 14 1 0 0.389597 1.939225 0.227003 15 1 0 -2.214798 1.826893 -0.253247 16 1 0 -1.669931 1.132083 1.274670 17 1 0 -2.293590 -0.424833 -1.291943 18 1 0 -2.997918 -0.673837 0.290688 19 1 0 -1.018281 -1.976109 0.929470 20 1 0 -0.601322 -1.899799 -0.763884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5443140 1.7552212 1.4694882 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 314.0962711194 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 -0.858874 -1.288665 0.101031 2 C 2 1.9255 1.100 -2.084138 -0.386176 -0.224402 3 C 3 1.9255 1.100 -1.627587 1.021587 0.190413 4 C 4 1.9255 1.100 -0.163328 1.129211 -0.236702 5 C 5 1.9255 1.100 0.307972 -0.351011 0.441641 6 C 6 1.9255 1.100 1.493216 -0.397915 -0.304327 7 C 7 1.9255 1.100 2.784438 0.149872 0.069992 8 H 8 1.4430 1.100 3.425050 -0.743488 0.212999 9 H 9 1.4430 1.100 3.256756 0.688410 -0.754331 10 H 10 1.4430 1.100 2.802058 0.722295 0.993638 11 H 11 1.4430 1.100 1.421044 -0.885998 -1.273417 12 H 12 1.4430 1.100 0.434864 -0.125898 1.500976 13 H 13 1.4430 1.100 -0.043727 1.159637 -1.318497 14 H 14 1.4430 1.100 0.389597 1.939225 0.227003 15 H 15 1.4430 1.100 -2.214798 1.826893 -0.253247 16 H 16 1.4430 1.100 -1.669931 1.132083 1.274670 17 H 17 1.4430 1.100 -2.293590 -0.424833 -1.291943 18 H 18 1.4430 1.100 -2.997918 -0.673837 0.290688 19 H 19 1.4430 1.100 -1.018281 -1.976109 0.929470 20 H 20 1.4430 1.100 -0.601322 -1.899799 -0.763884 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.44D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999986 0.001370 0.001720 0.004885 Ang= 0.61 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= 6143283. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1424. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1423 267. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1424. Iteration 1 A^-1*A deviation from orthogonality is 8.28D-15 for 1430 1361. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -274.430795880 A.U. after 12 cycles NFock= 12 Conv=0.34D-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 -0.000709364 0.003206108 0.000282099 2 6 0.005925046 -0.005153274 -0.000603174 3 6 -0.004335757 0.003321067 0.001770465 4 6 -0.000782824 -0.005877366 -0.001541923 5 6 0.001565030 -0.000312616 0.001925869 6 6 -0.001859182 0.000877653 0.000418060 7 6 0.000663701 -0.002391806 -0.006028051 8 1 0.000374182 0.001091433 0.001609432 9 1 -0.000239996 0.000966840 0.000689526 10 1 -0.001086139 0.000000670 0.002309936 11 1 0.002689240 0.002363196 -0.000751776 12 1 0.000344072 0.002106515 -0.000143348 13 1 -0.001315969 0.000194849 -0.000311319 14 1 0.000384378 -0.000441875 -0.001321152 15 1 0.000355256 0.002287935 -0.000285290 16 1 -0.000528297 -0.000233062 0.001764205 17 1 0.001026173 0.001708177 0.000370853 18 1 -0.001826933 -0.002116623 -0.001509901 19 1 0.000154526 -0.001694042 0.002334563 20 1 -0.000797142 0.000096219 -0.000979075 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028051 RMS 0.002095234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254286 RMS 0.001229290 Search for a local minimum. Step number 20 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 18 20 19 DE= 1.05D-03 DEPred=-2.74D-04 R=-3.83D+00 Trust test=-3.83D+00 RLast= 1.82D+00 DXMaxT set to 1.02D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.00232 0.00591 0.01323 0.01688 Eigenvalues --- 0.02089 0.02454 0.03038 0.03771 0.04098 Eigenvalues --- 0.04719 0.04940 0.05061 0.05230 0.05294 Eigenvalues --- 0.05543 0.05722 0.05868 0.06336 0.06878 Eigenvalues --- 0.07081 0.07356 0.07594 0.08246 0.09410 Eigenvalues --- 0.10708 0.11198 0.15150 0.15398 0.15939 Eigenvalues --- 0.17691 0.19039 0.19900 0.23523 0.24999 Eigenvalues --- 0.26230 0.28017 0.28705 0.29267 0.30864 Eigenvalues --- 0.31446 0.31786 0.31913 0.31936 0.31948 Eigenvalues --- 0.31961 0.31969 0.31987 0.32090 0.32365 Eigenvalues --- 0.33143 0.34622 0.35195 1.04210 RFO step: Lambda=-7.78193524D-05 EMin= 6.80357709D-04 Quartic linear search produced a step of -0.88885. Iteration 1 RMS(Cart)= 0.11080105 RMS(Int)= 0.04006422 Iteration 2 RMS(Cart)= 0.03753273 RMS(Int)= 0.00152495 Iteration 3 RMS(Cart)= 0.00129228 RMS(Int)= 0.00091152 Iteration 4 RMS(Cart)= 0.00000046 RMS(Int)= 0.00091152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94074 -0.00198 -0.01025 -0.00096 -0.01045 2.93028 R2 2.90105 0.00019 -0.00796 0.00139 -0.00640 2.89465 R3 2.05651 0.00094 0.00176 -0.00004 0.00172 2.05822 R4 2.05963 0.00093 0.00251 0.00022 0.00272 2.06235 R5 2.90447 -0.00425 0.01044 -0.00165 0.00902 2.91349 R6 2.05712 0.00151 0.00087 0.00028 0.00115 2.05827 R7 2.05543 0.00124 0.00233 0.00013 0.00246 2.05789 R8 2.88953 0.00169 0.01826 -0.00139 0.01625 2.90578 R9 2.06159 0.00104 -0.00025 0.00021 -0.00004 2.06155 R10 2.06112 0.00053 -0.00100 0.00027 -0.00072 2.06039 R11 3.20326 -0.00318 -0.05128 0.00490 -0.04688 3.15637 R12 2.05755 0.00018 0.00078 -0.00000 0.00077 2.05833 R13 2.05004 0.00048 0.00123 0.00004 0.00126 2.05131 R14 2.64796 0.00297 0.00952 -0.00000 0.00951 2.65747 R15 2.06055 -0.00194 -0.00127 0.00033 -0.00093 2.05962 R16 2.74332 0.00056 -0.00107 -0.00037 -0.00145 2.74187 R17 2.05500 0.00105 0.00149 -0.00021 0.00128 2.05628 R18 2.09489 -0.00185 -0.00292 -0.00056 -0.00348 2.09141 R19 2.06371 0.00048 0.00148 0.00144 0.00292 2.06664 R20 2.05373 0.00033 -0.00005 0.00001 -0.00004 2.05368 A1 1.86569 -0.00055 -0.00658 0.00139 -0.00052 1.86517 A2 1.99348 -0.00082 -0.01046 -0.00124 -0.01320 1.98028 A3 1.92334 0.00039 0.00179 0.00033 0.00099 1.92433 A4 1.90526 0.00078 0.01114 -0.00255 0.00709 1.91235 A5 1.91658 -0.00014 -0.00706 -0.00021 -0.00869 1.90790 A6 1.85930 0.00036 0.01103 0.00222 0.01403 1.87333 A7 1.81405 0.00257 0.03218 -0.00134 0.03567 1.84972 A8 1.91344 -0.00138 0.00572 -0.00251 0.00194 1.91538 A9 1.99222 -0.00124 -0.03515 0.00174 -0.03480 1.95742 A10 1.93302 -0.00115 0.01057 -0.00235 0.00705 1.94007 A11 1.94333 -0.00002 -0.01522 0.00119 -0.01559 1.92774 A12 1.86855 0.00111 0.00231 0.00292 0.00601 1.87456 A13 1.84786 -0.00159 0.03139 -0.00083 0.03358 1.88144 A14 1.98938 0.00071 -0.01355 0.00049 -0.01431 1.97507 A15 1.92789 -0.00027 0.00232 -0.00187 0.00008 1.92797 A16 1.92825 0.00092 -0.02276 0.00186 -0.02183 1.90642 A17 1.88360 0.00031 0.00213 -0.00118 0.00009 1.88369 A18 1.88451 -0.00009 0.00085 0.00139 0.00272 1.88723 A19 1.66394 0.00191 0.04307 0.00280 0.04749 1.71143 A20 1.96566 -0.00108 -0.01368 -0.00120 -0.01507 1.95059 A21 2.00561 0.00054 -0.00697 0.00139 -0.00616 1.99945 A22 1.97302 -0.00177 -0.01991 -0.00108 -0.02111 1.95191 A23 1.91692 -0.00032 0.00833 -0.00255 0.00486 1.92179 A24 1.92606 0.00071 -0.00636 0.00067 -0.00540 1.92066 A25 1.80621 -0.00058 -0.01302 0.00362 -0.00734 1.79887 A26 2.09943 0.00099 -0.00187 -0.00111 -0.00352 2.09591 A27 2.01540 -0.00014 -0.00731 0.00069 -0.00683 2.00857 A28 1.62219 -0.00015 0.02196 -0.00131 0.01949 1.64168 A29 1.81404 0.00004 0.02045 -0.00247 0.01754 1.83159 A30 2.01050 -0.00042 -0.00774 0.00038 -0.00690 2.00360 A31 2.21736 -0.00256 -0.00894 0.00075 -0.00817 2.20919 A32 2.01895 0.00398 0.01313 -0.00093 0.01222 2.03117 A33 2.04674 -0.00144 -0.00467 0.00019 -0.00447 2.04227 A34 1.81643 0.00042 0.00263 0.00310 0.00574 1.82217 A35 1.95642 -0.00087 -0.00692 -0.00255 -0.00949 1.94693 A36 2.01785 -0.00311 -0.01134 -0.00006 -0.01142 2.00643 A37 1.81816 0.00056 -0.00100 -0.00055 -0.00153 1.81662 A38 1.88121 0.00172 0.01293 0.00191 0.01485 1.89606 A39 1.95494 0.00174 0.00566 -0.00126 0.00437 1.95931 D1 -0.17116 -0.00006 0.29851 -0.03186 0.26667 0.09551 D2 1.89592 -0.00067 0.33211 -0.03651 0.29594 2.19186 D3 -2.29142 -0.00107 0.31597 -0.03341 0.28209 -2.00932 D4 1.93808 0.00003 0.30148 -0.03488 0.26707 2.20515 D5 -2.27802 -0.00058 0.33508 -0.03952 0.29633 -1.98170 D6 -0.18217 -0.00098 0.31894 -0.03642 0.28248 0.10031 D7 -2.25313 0.00022 0.30986 -0.03261 0.27686 -1.97627 D8 -0.18604 -0.00039 0.34345 -0.03726 0.30612 0.12007 D9 1.90980 -0.00080 0.32732 -0.03416 0.29228 2.20208 D10 -0.34116 0.00037 -0.19710 0.03328 -0.16431 -0.50546 D11 -2.11461 0.00056 -0.21464 0.03294 -0.18194 -2.29655 D12 1.62878 -0.00001 -0.18395 0.03286 -0.15095 1.47783 D13 -2.50564 0.00124 -0.18690 0.03545 -0.15216 -2.65781 D14 2.00409 0.00144 -0.20444 0.03512 -0.16979 1.83430 D15 -0.53570 0.00086 -0.17375 0.03504 -0.13880 -0.67451 D16 1.74517 0.00043 -0.20260 0.03437 -0.16819 1.57698 D17 -0.02828 0.00063 -0.22015 0.03404 -0.18582 -0.21410 D18 -2.56807 0.00006 -0.18946 0.03396 -0.15484 -2.72291 D19 0.68892 -0.00195 -0.30720 0.01867 -0.28858 0.40033 D20 2.81202 -0.00148 -0.32237 0.02072 -0.30152 2.51050 D21 -1.34592 -0.00130 -0.32913 0.02148 -0.30803 -1.65395 D22 -1.36465 -0.00122 -0.33831 0.02349 -0.31518 -1.67983 D23 0.75845 -0.00074 -0.35348 0.02554 -0.32812 0.43033 D24 2.88369 -0.00056 -0.36024 0.02629 -0.33463 2.54907 D25 2.84146 -0.00185 -0.33814 0.02059 -0.31715 2.52432 D26 -1.31862 -0.00137 -0.35332 0.02263 -0.33008 -1.64870 D27 0.80662 -0.00119 -0.36008 0.02339 -0.33659 0.47003 D28 -0.84637 0.00176 0.17074 0.00190 0.17187 -0.67449 D29 1.20792 0.00040 0.16589 0.00175 0.16750 1.37542 D30 -2.84959 0.00090 0.13912 0.00284 0.14146 -2.70813 D31 -3.00831 0.00137 0.18117 0.00074 0.18123 -2.82708 D32 -0.95402 0.00001 0.17632 0.00059 0.17686 -0.77716 D33 1.27165 0.00051 0.14955 0.00167 0.15081 1.42247 D34 1.21817 0.00077 0.19151 -0.00129 0.19000 1.40817 D35 -3.01072 -0.00059 0.18666 -0.00144 0.18563 -2.82509 D36 -0.78505 -0.00009 0.15989 -0.00036 0.15959 -0.62547 D37 0.71581 -0.00115 0.02060 -0.02163 -0.00023 0.71559 D38 2.84719 -0.00028 0.02265 -0.02245 0.00064 2.84784 D39 -1.39627 -0.00076 0.02581 -0.02290 0.00312 -1.39315 D40 -1.33253 -0.00035 0.02040 -0.02139 -0.00078 -1.33331 D41 0.79885 0.00051 0.02246 -0.02221 0.00009 0.79894 D42 2.83857 0.00004 0.02561 -0.02267 0.00257 2.84114 D43 2.79118 0.00023 0.03661 -0.01957 0.01751 2.80869 D44 -1.36062 0.00110 0.03866 -0.02039 0.01838 -1.34225 D45 0.67910 0.00062 0.04182 -0.02085 0.02085 0.69996 D46 -2.84887 0.00021 0.04326 -0.00257 0.04142 -2.80745 D47 0.31123 0.00081 0.06314 -0.00362 0.06022 0.37145 D48 1.55829 0.00075 0.04529 -0.00576 0.03870 1.59699 D49 -1.56480 0.00136 0.06517 -0.00681 0.05751 -1.50729 D50 -0.30749 0.00086 0.01279 -0.00239 0.01053 -0.29696 D51 2.85261 0.00147 0.03267 -0.00344 0.02934 2.88195 D52 1.96955 0.00044 0.02450 0.00637 0.03088 2.00043 D53 -2.35931 0.00093 0.02175 0.00630 0.02804 -2.33127 D54 -0.08988 -0.00029 0.01295 0.00195 0.01492 -0.07496 D55 -1.19080 -0.00013 0.00471 0.00742 0.01212 -1.17868 D56 0.76353 0.00037 0.00195 0.00735 0.00928 0.77281 D57 3.03296 -0.00085 -0.00685 0.00300 -0.00384 3.02912 Item Value Threshold Converged? Maximum Force 0.004254 0.000450 NO RMS Force 0.001229 0.000300 NO Maximum Displacement 0.718529 0.001800 NO RMS Displacement 0.142049 0.001200 NO Predicted change in Energy=-6.709938D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043394 -0.208372 -0.052491 2 6 0 -0.032680 0.058449 1.474982 3 6 0 1.441872 -0.043847 1.913429 4 6 0 2.318873 0.216020 0.677397 5 6 0 1.385742 -0.594183 -0.446292 6 6 0 2.003112 0.020491 -1.550208 7 6 0 3.152661 -0.474362 -2.284291 8 1 0 2.759094 -0.697414 -3.294340 9 1 0 3.890650 0.314569 -2.454454 10 1 0 3.601425 -1.377446 -1.879196 11 1 0 1.593739 0.979597 -1.860961 12 1 0 1.634014 -1.646805 -0.311227 13 1 0 2.393371 1.278923 0.451369 14 1 0 3.309861 -0.224248 0.726679 15 1 0 1.706650 0.666758 2.697680 16 1 0 1.662809 -1.047870 2.276615 17 1 0 -0.435357 1.049871 1.678138 18 1 0 -0.642800 -0.659191 2.021462 19 1 0 -0.729981 -0.999947 -0.349615 20 1 0 -0.335139 0.694483 -0.591731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550639 0.000000 3 C 2.469398 1.541754 0.000000 4 C 2.508615 2.488126 1.537672 0.000000 5 C 1.531783 2.475710 2.423696 1.670281 0.000000 6 C 2.546315 3.646597 3.509403 2.258354 1.406272 7 C 3.907230 4.956048 4.553349 3.153320 2.552371 8 H 4.313083 5.577792 5.411385 4.099129 3.163563 9 H 4.638922 5.558650 5.020297 3.505523 3.336632 10 H 4.241261 5.149663 4.563569 3.274178 2.752448 11 H 2.713308 3.823907 3.913632 2.748114 2.126343 12 H 2.224799 2.979312 2.748725 2.217324 1.089906 13 H 2.898921 2.902251 2.189220 1.089220 2.308601 14 H 3.442627 3.436926 2.220429 1.085506 2.283626 15 H 3.375196 2.211402 1.090925 2.158593 3.402575 16 H 3.006762 2.177439 1.090312 2.141339 2.774314 17 H 2.175290 1.089191 2.185307 3.046731 3.245384 18 H 2.205403 1.088987 2.176276 3.368086 3.195154 19 H 1.089164 2.221619 3.279092 3.439309 2.156450 20 H 1.091348 2.183420 3.158912 2.980502 2.154818 6 7 8 9 10 6 C 0.000000 7 C 1.450937 0.000000 8 H 2.031968 1.106728 0.000000 9 H 2.113515 1.093616 1.734918 0.000000 10 H 2.148736 1.086762 1.781740 1.810384 0.000000 11 H 1.088135 2.173349 2.494994 2.463798 3.096254 12 H 2.109783 2.752070 3.326577 3.678698 2.530176 13 H 2.396303 3.336820 4.250882 3.408172 3.734598 14 H 2.636609 3.025426 4.086053 3.278299 2.864517 15 H 4.306984 5.311604 6.234815 5.606994 5.358800 16 H 3.987703 4.832228 5.688603 5.403936 4.597566 17 H 4.174682 5.558597 6.163040 6.027713 5.902720 18 H 4.496625 5.742750 6.311267 6.444703 5.808998 19 H 3.154761 4.369682 4.575650 5.244858 4.609035 20 H 2.615408 4.049161 4.337713 4.633721 4.631090 11 12 13 14 15 11 H 0.000000 12 H 3.049801 0.000000 13 H 2.464930 3.117380 0.000000 14 H 3.330195 2.430922 1.781929 0.000000 15 H 4.570757 3.796231 2.427394 2.692401 0.000000 16 H 4.608137 2.656403 3.046179 2.406956 1.766117 17 H 4.080121 3.938518 3.091784 4.068822 2.403005 18 H 4.770842 3.405979 3.929351 4.182005 2.781246 19 H 3.406235 2.451198 3.948437 4.252111 4.242769 20 H 2.326544 3.072112 2.978992 3.983503 3.871679 16 17 18 19 20 16 H 0.000000 17 H 3.026713 0.000000 18 H 2.352022 1.755504 0.000000 19 H 3.553143 2.898335 2.397024 0.000000 20 H 3.905764 2.299706 2.959030 1.756592 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.829752 -1.287173 0.011807 2 6 0 -2.115224 -0.424409 -0.075840 3 6 0 -1.661629 1.035005 0.127553 4 6 0 -0.171736 1.120143 -0.243130 5 6 0 0.313238 -0.343647 0.398709 6 6 0 1.522935 -0.370717 -0.317880 7 6 0 2.803819 0.144632 0.128181 8 1 0 3.445081 -0.752798 0.219022 9 1 0 3.289520 0.741224 -0.649102 10 1 0 2.783766 0.655646 1.087094 11 1 0 1.481800 -0.792459 -1.320118 12 1 0 0.419260 -0.160396 1.467855 13 1 0 -0.025514 1.157895 -1.321830 14 1 0 0.366140 1.933413 0.233949 15 1 0 -2.223792 1.747430 -0.477872 16 1 0 -1.764168 1.323761 1.173921 17 1 0 -2.582676 -0.558610 -1.050425 18 1 0 -2.849232 -0.703397 0.678673 19 1 0 -0.898297 -2.094759 0.739395 20 1 0 -0.611804 -1.739955 -0.956969 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6095217 1.7274185 1.4442021 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 313.2943405412 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 -0.829752 -1.287173 0.011807 2 C 2 1.9255 1.100 -2.115224 -0.424409 -0.075840 3 C 3 1.9255 1.100 -1.661629 1.035005 0.127553 4 C 4 1.9255 1.100 -0.171736 1.120143 -0.243130 5 C 5 1.9255 1.100 0.313238 -0.343647 0.398709 6 C 6 1.9255 1.100 1.522935 -0.370717 -0.317880 7 C 7 1.9255 1.100 2.803819 0.144632 0.128181 8 H 8 1.4430 1.100 3.445081 -0.752798 0.219022 9 H 9 1.4430 1.100 3.289520 0.741224 -0.649102 10 H 10 1.4430 1.100 2.783766 0.655646 1.087094 11 H 11 1.4430 1.100 1.481800 -0.792459 -1.320118 12 H 12 1.4430 1.100 0.419260 -0.160396 1.467855 13 H 13 1.4430 1.100 -0.025514 1.157895 -1.321830 14 H 14 1.4430 1.100 0.366140 1.933413 0.233949 15 H 15 1.4430 1.100 -2.223792 1.747430 -0.477872 16 H 16 1.4430 1.100 -1.764168 1.323761 1.173921 17 H 17 1.4430 1.100 -2.582676 -0.558610 -1.050425 18 H 18 1.4430 1.100 -2.849232 -0.703397 0.678673 19 H 19 1.4430 1.100 -0.898297 -2.094759 0.739395 20 H 20 1.4430 1.100 -0.611804 -1.739955 -0.956969 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.32D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000509 0.000732 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.001394 -0.001262 -0.004131 Ang= -0.52 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= 6246747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1432 263. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 378. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1443 210. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.431895492 A.U. after 9 cycles NFock= 9 Conv=0.36D-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 0.001380894 0.000773427 -0.000470768 2 6 0.002979208 -0.000135485 0.000285063 3 6 -0.001936868 -0.000626181 -0.000274374 4 6 -0.001663025 -0.001338183 -0.001436527 5 6 0.000389803 -0.001079715 0.002723284 6 6 -0.001047293 0.000111032 0.000152277 7 6 0.000784804 -0.000796006 -0.002808520 8 1 0.000120425 0.000464548 0.000851587 9 1 -0.000193501 0.000231086 0.000335915 10 1 -0.000543486 -0.000057521 0.000944140 11 1 0.001331299 0.001069101 -0.000372448 12 1 0.000287675 0.001019216 -0.000233359 13 1 -0.000391374 0.000524292 -0.000127011 14 1 0.000241950 0.000208969 -0.000427589 15 1 0.000143903 0.000427290 0.000093848 16 1 -0.000049653 -0.000212930 0.000652600 17 1 -0.000029737 0.000434736 0.000489685 18 1 -0.000718154 -0.000098497 -0.000221959 19 1 -0.000115670 -0.000433959 0.000193680 20 1 -0.000971201 -0.000485220 -0.000349523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002979208 RMS 0.000931695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002103068 RMS 0.000502386 Search for a local minimum. Step number 21 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 18 19 21 DE= -4.89D-05 DEPred=-6.71D-04 R= 7.29D-02 Trust test= 7.29D-02 RLast= 3.62D-01 DXMaxT set to 5.08D-01 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00235 0.00368 0.01314 0.01723 Eigenvalues --- 0.02139 0.02483 0.03130 0.03855 0.04030 Eigenvalues --- 0.04739 0.04919 0.05063 0.05210 0.05461 Eigenvalues --- 0.05606 0.05678 0.06284 0.06680 0.07146 Eigenvalues --- 0.07312 0.07478 0.07744 0.09253 0.10765 Eigenvalues --- 0.11177 0.11687 0.15168 0.15523 0.16770 Eigenvalues --- 0.18451 0.19436 0.20286 0.23777 0.25816 Eigenvalues --- 0.26397 0.28042 0.28960 0.30190 0.30927 Eigenvalues --- 0.31568 0.31783 0.31919 0.31935 0.31947 Eigenvalues --- 0.31960 0.31969 0.32032 0.32312 0.32436 Eigenvalues --- 0.33473 0.34698 0.43426 6.81458 RFO step: Lambda=-2.59400318D-05 EMin= 2.73753260D-06 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.11806824 RMS(Int)= 0.02204606 Iteration 2 RMS(Cart)= 0.02123224 RMS(Int)= 0.00221251 Iteration 3 RMS(Cart)= 0.00043111 RMS(Int)= 0.00217433 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00217433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93028 0.00027 0.00215 0.00310 0.00372 2.93400 R2 2.89465 -0.00062 0.00513 0.00313 0.00766 2.90231 R3 2.05822 0.00033 -0.00053 -0.00056 -0.00109 2.05713 R4 2.06235 0.00004 -0.00019 -0.00064 -0.00083 2.06152 R5 2.91349 -0.00198 -0.00544 -0.00363 -0.00939 2.90411 R6 2.05827 0.00050 0.00035 -0.00000 0.00035 2.05862 R7 2.05789 0.00035 -0.00033 -0.00047 -0.00079 2.05709 R8 2.90578 0.00049 -0.00859 -0.00667 -0.01392 2.89186 R9 2.06155 0.00037 0.00048 0.00032 0.00079 2.06234 R10 2.06039 0.00041 0.00079 0.00059 0.00139 2.06178 R11 3.15637 -0.00210 0.02163 0.01587 0.03852 3.19489 R12 2.05833 0.00050 -0.00020 -0.00006 -0.00026 2.05807 R13 2.05131 0.00012 -0.00023 -0.00024 -0.00047 2.05084 R14 2.65747 0.00135 -0.00239 -0.00210 -0.00449 2.65297 R15 2.05962 -0.00095 0.00099 0.00076 0.00175 2.06137 R16 2.74187 0.00053 -0.00048 -0.00016 -0.00064 2.74124 R17 2.05628 0.00055 -0.00080 -0.00066 -0.00146 2.05482 R18 2.09141 -0.00091 -0.00039 0.00003 -0.00036 2.09105 R19 2.06664 -0.00002 0.00251 0.00137 0.00388 2.07051 R20 2.05368 0.00018 0.00003 -0.00002 0.00001 2.05369 A1 1.86517 -0.00021 0.01377 0.00714 0.00963 1.87480 A2 1.98028 -0.00005 -0.00286 0.00132 0.00188 1.98216 A3 1.92433 0.00013 -0.00205 -0.00209 -0.00118 1.92315 A4 1.91235 0.00019 -0.01090 -0.00569 -0.01307 1.89928 A5 1.90790 0.00022 -0.00148 -0.00003 0.00199 1.90989 A6 1.87333 -0.00025 0.00325 -0.00079 0.00056 1.87389 A7 1.84972 0.00030 -0.00106 -0.00516 -0.01735 1.83237 A8 1.91538 -0.00002 -0.00901 -0.00458 -0.01088 1.90450 A9 1.95742 -0.00022 0.00948 0.00967 0.02261 1.98002 A10 1.94007 -0.00011 -0.00967 -0.00511 -0.01217 1.92790 A11 1.92774 0.00010 0.00305 0.00272 0.00943 1.93717 A12 1.87456 -0.00005 0.00681 0.00229 0.00737 1.88193 A13 1.88144 -0.00056 -0.00346 -0.00582 -0.01601 1.86543 A14 1.97507 0.00003 0.00187 0.00260 0.00734 1.98241 A15 1.92797 0.00023 -0.00505 -0.00248 -0.00686 1.92111 A16 1.90642 0.00022 0.00754 0.00664 0.01651 1.92293 A17 1.88369 0.00026 -0.00461 -0.00244 -0.00538 1.87831 A18 1.88723 -0.00016 0.00353 0.00138 0.00388 1.89111 A19 1.71143 0.00052 -0.00193 -0.00788 -0.01420 1.69724 A20 1.95059 -0.00010 0.00065 0.00306 0.00440 1.95500 A21 1.99945 -0.00001 0.00337 0.00187 0.00674 2.00618 A22 1.95191 -0.00019 0.00258 0.00373 0.00667 1.95858 A23 1.92179 -0.00031 -0.00901 -0.00432 -0.01100 1.91078 A24 1.92066 0.00011 0.00351 0.00255 0.00523 1.92589 A25 1.79887 -0.00014 0.01462 0.00675 0.01589 1.81475 A26 2.09591 0.00041 -0.00282 -0.00110 -0.00268 2.09323 A27 2.00857 0.00013 0.00278 0.00249 0.00597 2.01454 A28 1.64168 -0.00028 -0.01042 -0.00547 -0.01304 1.62864 A29 1.83159 0.00014 -0.01093 -0.00736 -0.01691 1.81468 A30 2.00360 -0.00037 0.00360 0.00200 0.00446 2.00806 A31 2.20919 -0.00122 0.00377 0.00322 0.00696 2.21614 A32 2.03117 0.00188 -0.00511 -0.00413 -0.00927 2.02190 A33 2.04227 -0.00067 0.00157 0.00109 0.00263 2.04490 A34 1.82217 -0.00003 0.00555 0.00310 0.00863 1.83080 A35 1.94693 -0.00026 -0.00340 -0.00168 -0.00508 1.94186 A36 2.00643 -0.00137 0.00267 0.00305 0.00569 2.01212 A37 1.81662 0.00031 -0.00082 -0.00072 -0.00153 1.81510 A38 1.89606 0.00076 0.00060 -0.00083 -0.00029 1.89577 A39 1.95931 0.00075 -0.00400 -0.00281 -0.00681 1.95250 D1 0.09551 -0.00016 -0.13832 -0.10215 -0.24009 -0.14458 D2 2.19186 -0.00013 -0.15540 -0.11371 -0.26976 1.92210 D3 -2.00932 -0.00035 -0.14677 -0.10771 -0.25329 -2.26261 D4 2.20515 -0.00010 -0.14423 -0.10356 -0.24867 1.95648 D5 -1.98170 -0.00008 -0.16130 -0.11511 -0.27834 -2.26003 D6 0.10031 -0.00029 -0.15268 -0.10911 -0.26187 -0.16156 D7 -1.97627 -0.00037 -0.14349 -0.10517 -0.24752 -2.22379 D8 0.12007 -0.00034 -0.16056 -0.11672 -0.27719 -0.15711 D9 2.20208 -0.00056 -0.15194 -0.11072 -0.26072 1.94136 D10 -0.50546 -0.00004 0.11488 0.07378 0.18928 -0.31618 D11 -2.29655 0.00024 0.11910 0.07647 0.19588 -2.10067 D12 1.47783 0.00011 0.11201 0.07026 0.18159 1.65943 D13 -2.65781 0.00005 0.11622 0.07111 0.18885 -2.46896 D14 1.83430 0.00033 0.12044 0.07380 0.19544 2.02973 D15 -0.67451 0.00020 0.11335 0.06759 0.18115 -0.49335 D16 1.57698 0.00012 0.11948 0.07537 0.19454 1.77152 D17 -0.21410 0.00040 0.12370 0.07806 0.20113 -0.01297 D18 -2.72291 0.00027 0.11662 0.07185 0.18685 -2.53606 D19 0.40033 -0.00012 0.11405 0.09661 0.21003 0.61036 D20 2.51050 -0.00021 0.12232 0.10258 0.22426 2.73476 D21 -1.65395 -0.00024 0.12451 0.10437 0.22937 -1.42458 D22 -1.67983 -0.00021 0.13086 0.10801 0.23938 -1.44045 D23 0.43033 -0.00030 0.13914 0.11398 0.25362 0.68395 D24 2.54907 -0.00033 0.14132 0.11577 0.25873 2.80779 D25 2.52432 -0.00014 0.12656 0.10666 0.23193 2.75625 D26 -1.64870 -0.00024 0.13484 0.11263 0.24616 -1.40254 D27 0.47003 -0.00026 0.13702 0.11442 0.25127 0.72130 D28 -0.67449 -0.00020 -0.04044 -0.04779 -0.08605 -0.76054 D29 1.37542 -0.00019 -0.03827 -0.04656 -0.08430 1.29112 D30 -2.70813 -0.00014 -0.03012 -0.03889 -0.06756 -2.77569 D31 -2.82708 -0.00002 -0.04518 -0.05139 -0.09496 -2.92204 D32 -0.77716 -0.00001 -0.04302 -0.05016 -0.09322 -0.87038 D33 1.42247 0.00004 -0.03487 -0.04249 -0.07647 1.34599 D34 1.40817 -0.00009 -0.05091 -0.05529 -0.10559 1.30258 D35 -2.82509 -0.00008 -0.04875 -0.05405 -0.10385 -2.92894 D36 -0.62547 -0.00003 -0.04060 -0.04639 -0.08710 -0.71257 D37 0.71559 0.00015 -0.04679 -0.01718 -0.06574 0.64985 D38 2.84784 0.00046 -0.04968 -0.01854 -0.06920 2.77864 D39 -1.39315 0.00000 -0.05183 -0.01985 -0.07214 -1.46529 D40 -1.33331 0.00007 -0.04747 -0.01790 -0.06570 -1.39902 D41 0.79894 0.00038 -0.05036 -0.01925 -0.06916 0.72978 D42 2.84114 -0.00008 -0.05250 -0.02056 -0.07210 2.76904 D43 2.80869 0.00028 -0.04735 -0.02066 -0.06914 2.73955 D44 -1.34225 0.00059 -0.05024 -0.02202 -0.07259 -1.41484 D45 0.69996 0.00014 -0.05239 -0.02333 -0.07554 0.62442 D46 -2.80745 0.00013 -0.01451 -0.01057 -0.02708 -2.83453 D47 0.37145 0.00044 -0.02162 -0.01636 -0.03995 0.33150 D48 1.59699 0.00036 -0.02451 -0.01483 -0.03699 1.56000 D49 -1.50729 0.00068 -0.03163 -0.02062 -0.04986 -1.55716 D50 -0.29696 0.00043 -0.00771 -0.00421 -0.01232 -0.30927 D51 2.88195 0.00075 -0.01483 -0.01000 -0.02519 2.85676 D52 2.00043 0.00018 0.00663 0.00348 0.01011 2.01054 D53 -2.33127 0.00042 0.00714 0.00355 0.01066 -2.32060 D54 -0.07496 0.00002 0.00070 0.00073 0.00138 -0.07357 D55 -1.17868 -0.00009 0.01365 0.00921 0.02291 -1.15577 D56 0.77281 0.00015 0.01416 0.00928 0.02346 0.79627 D57 3.02912 -0.00025 0.00773 0.00646 0.01418 3.04330 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.643187 0.001800 NO RMS Displacement 0.131056 0.001200 NO Predicted change in Energy=-1.127003D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054849 -0.310016 -0.031844 2 6 0 -0.010497 0.183206 1.439671 3 6 0 1.430053 -0.082197 1.904524 4 6 0 2.337957 0.155375 0.695761 5 6 0 1.384883 -0.646355 -0.447581 6 6 0 1.976073 0.023785 -1.530321 7 6 0 3.150082 -0.388657 -2.275864 8 1 0 2.780145 -0.593953 -3.298325 9 1 0 3.848996 0.444543 -2.409224 10 1 0 3.648350 -1.279098 -1.901830 11 1 0 1.508694 0.962034 -1.819459 12 1 0 1.670612 -1.693675 -0.340855 13 1 0 2.448009 1.215080 0.469901 14 1 0 3.311283 -0.321135 0.753695 15 1 0 1.742435 0.547400 2.739424 16 1 0 1.541454 -1.126233 2.201101 17 1 0 -0.228341 1.250276 1.465057 18 1 0 -0.727752 -0.318831 2.086573 19 1 0 -0.677260 -1.191244 -0.176989 20 1 0 -0.445806 0.475171 -0.680471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552608 0.000000 3 C 2.450787 1.536787 0.000000 4 C 2.543918 2.463618 1.530307 0.000000 5 C 1.535836 2.489373 2.419238 1.690665 0.000000 6 C 2.545879 3.576692 3.479588 2.259140 1.403894 7 C 3.913233 4.911363 4.530790 3.128270 2.554399 8 H 4.334479 5.553401 5.399470 4.087755 3.174309 9 H 4.632634 5.456920 4.973647 3.465226 3.333160 10 H 4.260241 5.166346 4.565276 3.243812 2.763781 11 H 2.694131 3.679191 3.868417 2.768520 2.117615 12 H 2.233207 3.085301 2.774249 2.222365 1.090830 13 H 2.973544 2.837159 2.185704 1.089082 2.331727 14 H 3.456593 3.429161 2.218225 1.085256 2.293436 15 H 3.412524 2.212412 1.091344 2.164461 3.421972 16 H 2.863641 2.168631 1.091045 2.131428 2.696352 17 H 2.169176 1.089376 2.172300 2.894220 3.139728 18 H 2.222739 1.088567 2.178362 3.399677 3.315485 19 H 1.088589 2.224247 3.162823 3.415641 2.150013 20 H 1.090909 2.183973 3.242176 3.121797 2.159510 6 7 8 9 10 6 C 0.000000 7 C 1.450600 0.000000 8 H 2.038129 1.106538 0.000000 9 H 2.111244 1.095668 1.735344 0.000000 10 H 2.152216 1.086766 1.781405 1.807940 0.000000 11 H 1.087362 2.174126 2.494940 2.468326 3.099611 12 H 2.111351 2.763361 3.344709 3.687206 2.553423 13 H 2.375457 3.256394 4.193142 3.293304 3.645113 14 H 2.668049 3.034597 4.095779 3.298402 2.843083 15 H 4.308072 5.292522 6.231688 5.563880 5.339461 16 H 3.928733 4.814034 5.662276 5.389544 4.614805 17 H 3.916122 5.300409 5.928067 5.681896 5.723845 18 H 4.528794 5.837237 6.432586 6.460771 5.998312 19 H 3.216827 4.438239 4.696077 5.305249 4.657649 20 H 2.606049 4.027640 4.289865 4.629779 4.618582 11 12 13 14 15 11 H 0.000000 12 H 3.043892 0.000000 13 H 2.487472 3.118097 0.000000 14 H 3.393666 2.402854 1.784863 0.000000 15 H 4.583663 3.809947 2.468677 2.675585 0.000000 16 H 4.530655 2.607722 3.049695 2.423935 1.769529 17 H 3.726717 3.941343 2.855595 3.937551 2.449899 18 H 4.679679 3.678961 3.879687 4.253278 2.697850 19 H 3.480332 2.406613 3.997020 4.187091 4.169325 20 H 2.313958 3.049337 3.200779 4.099592 4.060701 16 17 18 19 20 16 H 0.000000 17 H 3.053152 0.000000 18 H 2.411289 1.760054 0.000000 19 H 3.253034 2.976384 2.426390 0.000000 20 H 3.849306 2.291587 2.892484 1.756133 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.849054 -1.291529 0.104238 2 6 0 -2.081423 -0.405200 -0.221766 3 6 0 -1.652912 1.023238 0.149257 4 6 0 -0.164104 1.141379 -0.184409 5 6 0 0.315361 -0.351159 0.448671 6 6 0 1.494060 -0.387559 -0.313078 7 6 0 2.790937 0.144409 0.060231 8 1 0 3.450193 -0.740977 0.137044 9 1 0 3.229180 0.731239 -0.754669 10 1 0 2.818278 0.680413 1.005224 11 1 0 1.409910 -0.847034 -1.294993 12 1 0 0.458328 -0.152691 1.511723 13 1 0 0.009669 1.208551 -1.257437 14 1 0 0.359091 1.938951 0.333209 15 1 0 -2.218066 1.797882 -0.371857 16 1 0 -1.764169 1.180520 1.223158 17 1 0 -2.297999 -0.473177 -1.287230 18 1 0 -2.979631 -0.696033 0.320098 19 1 0 -1.010339 -1.971195 0.939143 20 1 0 -0.581635 -1.897921 -0.762283 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5277544 1.7486181 1.4606681 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 313.6425464105 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 -0.849054 -1.291529 0.104238 2 C 2 1.9255 1.100 -2.081423 -0.405200 -0.221766 3 C 3 1.9255 1.100 -1.652912 1.023238 0.149257 4 C 4 1.9255 1.100 -0.164104 1.141379 -0.184409 5 C 5 1.9255 1.100 0.315361 -0.351159 0.448671 6 C 6 1.9255 1.100 1.494060 -0.387559 -0.313078 7 C 7 1.9255 1.100 2.790937 0.144409 0.060231 8 H 8 1.4430 1.100 3.450193 -0.740977 0.137044 9 H 9 1.4430 1.100 3.229180 0.731239 -0.754669 10 H 10 1.4430 1.100 2.818278 0.680413 1.005224 11 H 11 1.4430 1.100 1.409910 -0.847034 -1.294993 12 H 12 1.4430 1.100 0.458328 -0.152691 1.511723 13 H 13 1.4430 1.100 0.009669 1.208551 -1.257437 14 H 14 1.4430 1.100 0.359091 1.938951 0.333209 15 H 15 1.4430 1.100 -2.218066 1.797882 -0.371857 16 H 16 1.4430 1.100 -1.764169 1.180520 1.223158 17 H 17 1.4430 1.100 -2.297999 -0.473177 -1.287230 18 H 18 1.4430 1.100 -2.979631 -0.696033 0.320098 19 H 19 1.4430 1.100 -1.010339 -1.971195 0.939143 20 H 20 1.4430 1.100 -0.581635 -1.897921 -0.762283 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.35D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 -0.000633 0.001802 0.001905 Ang= -0.31 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= 6134700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1300 365. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-14 for 1390 1360. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -274.431897393 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 0.000729938 0.001826665 -0.000423674 2 6 0.005766516 -0.001471186 -0.000758834 3 6 -0.003640090 -0.000854861 -0.000077733 4 6 -0.002392482 -0.001960098 -0.002663764 5 6 0.002253243 -0.001773195 0.004181890 6 6 -0.002495396 -0.000386759 0.000788538 7 6 0.002860939 0.000140227 -0.004073713 8 1 -0.000091500 0.000579871 0.001379677 9 1 -0.000913570 -0.000555504 0.000460959 10 1 -0.001051930 -0.000254540 0.001431066 11 1 0.002115245 0.002152423 -0.000741820 12 1 -0.000016613 0.002019491 -0.000459500 13 1 -0.000030280 0.000701772 0.000230164 14 1 0.000252476 0.000076263 -0.001412872 15 1 0.000318785 0.001053013 -0.000427759 16 1 -0.000136723 -0.000093919 0.001832085 17 1 -0.000046190 0.000924243 0.001343474 18 1 -0.001498439 -0.000404595 -0.001179562 19 1 -0.000299020 -0.000686234 0.000948331 20 1 -0.001684906 -0.001033079 -0.000376954 ------------------------------------------------------------------- Cartesian Forces: Max 0.005766516 RMS 0.001674952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599565 RMS 0.000901415 Search for a local minimum. Step number 22 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 20 21 22 DE= -1.90D-06 DEPred=-1.13D-04 R= 1.69D-02 Trust test= 1.69D-02 RLast= 1.26D+00 DXMaxT set to 2.54D-01 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00014 0.00176 0.00283 0.01356 0.01731 Eigenvalues --- 0.02144 0.02481 0.03109 0.03863 0.04006 Eigenvalues --- 0.04766 0.04924 0.05058 0.05177 0.05465 Eigenvalues --- 0.05520 0.05669 0.06167 0.06617 0.06881 Eigenvalues --- 0.07191 0.07470 0.07674 0.09191 0.10574 Eigenvalues --- 0.10891 0.11395 0.15176 0.15523 0.16422 Eigenvalues --- 0.18256 0.18943 0.20057 0.23764 0.25404 Eigenvalues --- 0.26337 0.28246 0.28927 0.30182 0.30924 Eigenvalues --- 0.31537 0.31786 0.31919 0.31934 0.31950 Eigenvalues --- 0.31966 0.31972 0.32029 0.32299 0.32419 Eigenvalues --- 0.33482 0.34709 0.41414 4.20272 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 RFO step: Lambda=-4.40046628D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.25117 0.74883 Iteration 1 RMS(Cart)= 0.07749311 RMS(Int)= 0.00374076 Iteration 2 RMS(Cart)= 0.00469926 RMS(Int)= 0.00064304 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00064301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93400 -0.00085 -0.00279 -0.00289 -0.00510 2.92890 R2 2.90231 0.00004 -0.00574 0.00251 -0.00260 2.89971 R3 2.05713 0.00060 0.00081 0.00011 0.00093 2.05806 R4 2.06152 0.00008 0.00062 0.00074 0.00136 2.06288 R5 2.90411 -0.00316 0.00703 -0.00254 0.00419 2.90829 R6 2.05862 0.00094 -0.00026 0.00092 0.00066 2.05928 R7 2.05709 0.00048 0.00059 0.00079 0.00138 2.05848 R8 2.89186 0.00121 0.01042 -0.00186 0.00788 2.89974 R9 2.06234 0.00037 -0.00059 0.00065 0.00006 2.06240 R10 2.06178 0.00058 -0.00104 0.00069 -0.00035 2.06143 R11 3.19489 -0.00360 -0.02885 0.00274 -0.02632 3.16858 R12 2.05807 0.00063 0.00020 0.00030 0.00049 2.05856 R13 2.05084 0.00012 0.00035 0.00038 0.00073 2.05157 R14 2.65297 0.00159 0.00337 0.00194 0.00530 2.65828 R15 2.06137 -0.00199 -0.00131 0.00077 -0.00054 2.06083 R16 2.74124 0.00109 0.00048 -0.00123 -0.00075 2.74048 R17 2.05482 0.00115 0.00109 -0.00042 0.00067 2.05549 R18 2.09105 -0.00136 0.00027 -0.00229 -0.00202 2.08903 R19 2.07051 -0.00105 -0.00290 0.00460 0.00170 2.07221 R20 2.05369 0.00021 -0.00001 -0.00003 -0.00004 2.05365 A1 1.87480 -0.00095 -0.00721 0.00440 0.00096 1.87576 A2 1.98216 -0.00027 -0.00141 -0.00435 -0.00683 1.97534 A3 1.92315 0.00042 0.00088 -0.00087 -0.00104 1.92211 A4 1.89928 0.00083 0.00979 -0.00497 0.00339 1.90267 A5 1.90989 0.00049 -0.00149 -0.00241 -0.00483 1.90506 A6 1.87389 -0.00047 -0.00042 0.00799 0.00821 1.88209 A7 1.83237 0.00113 0.01300 0.00317 0.01908 1.85145 A8 1.90450 0.00006 0.00815 -0.00616 0.00137 1.90587 A9 1.98002 -0.00104 -0.01693 -0.00110 -0.01897 1.96105 A10 1.92790 -0.00042 0.00911 -0.00432 0.00395 1.93185 A11 1.93717 0.00028 -0.00706 -0.00028 -0.00804 1.92913 A12 1.88193 -0.00000 -0.00552 0.00807 0.00296 1.88490 A13 1.86543 -0.00093 0.01199 0.00317 0.01617 1.88161 A14 1.98241 0.00026 -0.00550 -0.00088 -0.00691 1.97550 A15 1.92111 0.00019 0.00514 -0.00452 0.00067 1.92179 A16 1.92293 0.00022 -0.01236 0.00153 -0.01122 1.91171 A17 1.87831 0.00061 0.00403 -0.00322 0.00067 1.87898 A18 1.89111 -0.00032 -0.00290 0.00367 0.00089 1.89200 A19 1.69724 0.00043 0.01063 0.01271 0.02431 1.72155 A20 1.95500 -0.00013 -0.00330 -0.00419 -0.00760 1.94739 A21 2.00618 0.00040 -0.00504 0.00204 -0.00341 2.00278 A22 1.95858 -0.00002 -0.00499 -0.00689 -0.01188 1.94670 A23 1.91078 -0.00062 0.00824 -0.00397 0.00362 1.91440 A24 1.92589 -0.00004 -0.00391 0.00085 -0.00290 1.92299 A25 1.81475 0.00024 -0.01190 0.00526 -0.00458 1.81017 A26 2.09323 0.00086 0.00201 -0.00333 -0.00169 2.09154 A27 2.01454 -0.00003 -0.00447 0.00098 -0.00386 2.01068 A28 1.62864 -0.00096 0.00976 0.00181 0.01057 1.63921 A29 1.81468 0.00023 0.01267 -0.00308 0.00902 1.82369 A30 2.00806 -0.00053 -0.00334 -0.00028 -0.00324 2.00481 A31 2.21614 -0.00244 -0.00521 0.00072 -0.00449 2.21165 A32 2.02190 0.00349 0.00694 -0.00001 0.00693 2.02884 A33 2.04490 -0.00106 -0.00197 -0.00074 -0.00271 2.04219 A34 1.83080 -0.00037 -0.00646 0.00948 0.00305 1.83384 A35 1.94186 -0.00001 0.00380 -0.00936 -0.00559 1.93627 A36 2.01212 -0.00233 -0.00426 -0.00230 -0.00656 2.00556 A37 1.81510 0.00051 0.00114 -0.00183 -0.00069 1.81441 A38 1.89577 0.00124 0.00021 0.00803 0.00829 1.90406 A39 1.95250 0.00120 0.00510 -0.00238 0.00269 1.95519 D1 -0.14458 -0.00038 0.17978 -0.03322 0.14698 0.00241 D2 1.92210 -0.00024 0.20200 -0.03958 0.16281 2.08491 D3 -2.26261 -0.00088 0.18967 -0.03437 0.15525 -2.10736 D4 1.95648 -0.00016 0.18621 -0.03912 0.14767 2.10415 D5 -2.26003 -0.00001 0.20842 -0.04548 0.16350 -2.09653 D6 -0.16156 -0.00066 0.19609 -0.04027 0.15594 -0.00561 D7 -2.22379 -0.00065 0.18535 -0.03244 0.15281 -2.07098 D8 -0.15711 -0.00050 0.20756 -0.03880 0.16864 0.01153 D9 1.94136 -0.00115 0.19523 -0.03359 0.16108 2.10244 D10 -0.31618 -0.00020 -0.14174 0.04895 -0.09295 -0.40913 D11 -2.10067 0.00049 -0.14668 0.04463 -0.10219 -2.20287 D12 1.65943 0.00020 -0.13598 0.04898 -0.08678 1.57265 D13 -2.46896 0.00021 -0.14141 0.05452 -0.08728 -2.55624 D14 2.02973 0.00090 -0.14635 0.05019 -0.09653 1.93321 D15 -0.49335 0.00062 -0.13565 0.05455 -0.08111 -0.57446 D16 1.77152 0.00002 -0.14568 0.04912 -0.09634 1.67518 D17 -0.01297 0.00072 -0.15061 0.04480 -0.10559 -0.11856 D18 -2.53606 0.00043 -0.13992 0.04915 -0.09017 -2.62623 D19 0.61036 -0.00020 -0.15727 0.00209 -0.15501 0.45535 D20 2.73476 -0.00041 -0.16793 0.00569 -0.16220 2.57256 D21 -1.42458 -0.00050 -0.17176 0.00649 -0.16536 -1.58995 D22 -1.44045 -0.00069 -0.17926 0.00971 -0.16958 -1.61003 D23 0.68395 -0.00090 -0.18992 0.01331 -0.17677 0.50718 D24 2.80779 -0.00099 -0.19374 0.01411 -0.17993 2.62786 D25 2.75625 -0.00059 -0.17367 0.00260 -0.17064 2.58560 D26 -1.40254 -0.00081 -0.18433 0.00620 -0.17783 -1.58037 D27 0.72130 -0.00089 -0.18816 0.00700 -0.18100 0.54031 D28 -0.76054 -0.00006 0.06444 0.02543 0.08926 -0.67129 D29 1.29112 0.00009 0.06313 0.02276 0.08569 1.37681 D30 -2.77569 0.00027 0.05059 0.02198 0.07216 -2.70354 D31 -2.92204 0.00009 0.07111 0.02352 0.09427 -2.82777 D32 -0.87038 0.00024 0.06980 0.02085 0.09071 -0.77967 D33 1.34599 0.00042 0.05726 0.02007 0.07718 1.42317 D34 1.30258 -0.00001 0.07907 0.02015 0.09899 1.40158 D35 -2.92894 0.00014 0.07776 0.01748 0.09543 -2.83351 D36 -0.71257 0.00032 0.06522 0.01669 0.08190 -0.63067 D37 0.64985 0.00012 0.04923 -0.04518 0.00442 0.65426 D38 2.77864 0.00077 0.05182 -0.04691 0.00507 2.78372 D39 -1.46529 -0.00005 0.05402 -0.04724 0.00681 -1.45848 D40 -1.39902 0.00005 0.04920 -0.04465 0.00465 -1.39436 D41 0.72978 0.00070 0.05179 -0.04639 0.00531 0.73509 D42 2.76904 -0.00012 0.05399 -0.04671 0.00705 2.77608 D43 2.73955 0.00055 0.05177 -0.03818 0.01386 2.75341 D44 -1.41484 0.00120 0.05436 -0.03992 0.01452 -1.40032 D45 0.62442 0.00039 0.05656 -0.04024 0.01625 0.64067 D46 -2.83453 0.00014 0.02028 0.00065 0.02169 -2.81284 D47 0.33150 0.00075 0.02992 0.00193 0.03260 0.36410 D48 1.56000 0.00025 0.02770 -0.00587 0.02092 1.58092 D49 -1.55716 0.00086 0.03734 -0.00459 0.03184 -1.52532 D50 -0.30927 0.00059 0.00922 -0.00326 0.00611 -0.30316 D51 2.85676 0.00120 0.01886 -0.00199 0.01703 2.87379 D52 2.01054 0.00021 -0.00757 0.02212 0.01453 2.02507 D53 -2.32060 0.00060 -0.00799 0.02084 0.01285 -2.30776 D54 -0.07357 0.00025 -0.00104 0.00687 0.00587 -0.06770 D55 -1.15577 -0.00035 -0.01716 0.02084 0.00366 -1.15211 D56 0.79627 0.00004 -0.01757 0.01956 0.00198 0.79824 D57 3.04330 -0.00031 -0.01062 0.00559 -0.00500 3.03830 Item Value Threshold Converged? Maximum Force 0.003600 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.397861 0.001800 NO RMS Displacement 0.077372 0.001200 NO Predicted change in Energy=-1.971648D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047806 -0.259653 -0.044520 2 6 0 -0.027134 0.110051 1.460508 3 6 0 1.435019 -0.040760 1.916465 4 6 0 2.332884 0.164696 0.689171 5 6 0 1.387001 -0.622830 -0.449495 6 6 0 1.991364 0.025734 -1.541703 7 6 0 3.146564 -0.430686 -2.290221 8 1 0 2.771122 -0.616518 -3.313242 9 1 0 3.875056 0.378777 -2.418793 10 1 0 3.608513 -1.338216 -1.910739 11 1 0 1.562294 0.982658 -1.830366 12 1 0 1.648044 -1.675972 -0.339775 13 1 0 2.449546 1.221147 0.450488 14 1 0 3.304954 -0.314662 0.751780 15 1 0 1.716844 0.667571 2.697451 16 1 0 1.609509 -1.051200 2.288673 17 1 0 -0.363821 1.139396 1.581306 18 1 0 -0.680058 -0.529370 2.053300 19 1 0 -0.703641 -1.099178 -0.270727 20 1 0 -0.381733 0.594494 -0.636616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549909 0.000000 3 C 2.468226 1.539003 0.000000 4 C 2.527065 2.483471 1.534478 0.000000 5 C 1.534462 2.486967 2.436981 1.676739 0.000000 6 C 2.545823 3.618662 3.503265 2.261138 1.406701 7 C 3.908506 4.942947 4.558249 3.145367 2.553674 8 H 4.331080 5.580934 5.428305 4.101421 3.180704 9 H 4.629644 5.508926 4.992419 3.476142 3.327426 10 H 4.244377 5.165337 4.588568 3.262745 2.753566 11 H 2.706475 3.757336 3.886171 2.758793 2.124882 12 H 2.229135 3.039263 2.794622 2.217159 1.090546 13 H 2.945261 2.896311 2.184207 1.089343 2.310676 14 H 3.446465 3.433000 2.219949 1.085645 2.283982 15 H 3.390005 2.209596 1.091374 2.159994 3.417192 16 H 2.969348 2.170936 1.090859 2.135434 2.780392 17 H 2.168066 1.089725 2.177366 3.003026 3.208578 18 H 2.207564 1.089299 2.175089 3.379407 3.247376 19 H 1.089078 2.217447 3.236961 3.426261 2.151661 20 H 1.091628 2.181365 3.197242 3.051489 2.155299 6 7 8 9 10 6 C 0.000000 7 C 1.450202 0.000000 8 H 2.039328 1.105469 0.000000 9 H 2.107658 1.096568 1.734739 0.000000 10 H 2.147491 1.086745 1.785801 1.810312 0.000000 11 H 1.087719 2.172308 2.493501 2.461663 3.095146 12 H 2.111469 2.756907 3.350411 3.674764 2.534846 13 H 2.368072 3.275038 4.200724 3.312769 3.670005 14 H 2.664855 3.048330 4.111021 3.295209 2.868591 15 H 4.296247 5.303502 6.236089 5.560326 5.370010 16 H 3.997171 4.869686 5.737573 5.416435 4.659770 17 H 4.066979 5.456801 6.071878 5.877704 5.840580 18 H 4.513167 5.789555 6.381067 6.447744 5.895734 19 H 3.184942 4.398785 4.643688 5.269060 4.619680 20 H 2.602741 4.029179 4.309452 4.619842 4.613114 11 12 13 14 15 11 H 0.000000 12 H 3.049185 0.000000 13 H 2.458940 3.108089 0.000000 14 H 3.374520 2.406243 1.783594 0.000000 15 H 4.541398 3.836882 2.427373 2.696759 0.000000 16 H 4.594050 2.701955 3.041076 2.403968 1.769970 17 H 3.920968 3.957834 3.033227 4.032655 2.407813 18 H 4.732572 3.530094 3.927815 4.197663 2.755491 19 H 3.449779 2.422371 3.980784 4.210679 4.217846 20 H 2.314077 3.059923 3.096874 4.043003 3.940224 16 17 18 19 20 16 H 0.000000 17 H 3.032014 0.000000 18 H 2.360047 1.762829 0.000000 19 H 3.450144 2.925187 2.392977 0.000000 20 H 3.902649 2.283947 2.930481 1.762392 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.833656 -1.291280 0.055125 2 6 0 -2.102652 -0.423046 -0.139907 3 6 0 -1.668276 1.030705 0.117884 4 6 0 -0.168819 1.134289 -0.191183 5 6 0 0.318177 -0.347233 0.424758 6 6 0 1.511181 -0.373597 -0.320126 7 6 0 2.802410 0.141921 0.092249 8 1 0 3.461721 -0.743793 0.145932 9 1 0 3.249410 0.756892 -0.697981 10 1 0 2.807397 0.647648 1.054137 11 1 0 1.444978 -0.797964 -1.319456 12 1 0 0.448229 -0.169267 1.492796 13 1 0 0.015620 1.202060 -1.262658 14 1 0 0.348301 1.934551 0.329193 15 1 0 -2.216226 1.756375 -0.485649 16 1 0 -1.807432 1.282765 1.170060 17 1 0 -2.464379 -0.541424 -1.161005 18 1 0 -2.907232 -0.707154 0.537224 19 1 0 -0.943182 -2.040796 0.837634 20 1 0 -0.587395 -1.810446 -0.873032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5731841 1.7327254 1.4462629 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 313.2271114213 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 -0.833656 -1.291280 0.055125 2 C 2 1.9255 1.100 -2.102652 -0.423046 -0.139907 3 C 3 1.9255 1.100 -1.668276 1.030705 0.117884 4 C 4 1.9255 1.100 -0.168819 1.134289 -0.191183 5 C 5 1.9255 1.100 0.318177 -0.347233 0.424758 6 C 6 1.9255 1.100 1.511181 -0.373597 -0.320126 7 C 7 1.9255 1.100 2.802410 0.141921 0.092249 8 H 8 1.4430 1.100 3.461721 -0.743793 0.145932 9 H 9 1.4430 1.100 3.249410 0.756892 -0.697981 10 H 10 1.4430 1.100 2.807397 0.647648 1.054137 11 H 11 1.4430 1.100 1.444978 -0.797964 -1.319456 12 H 12 1.4430 1.100 0.448229 -0.169267 1.492796 13 H 13 1.4430 1.100 0.015620 1.202060 -1.262658 14 H 14 1.4430 1.100 0.348301 1.934551 0.329193 15 H 15 1.4430 1.100 -2.216226 1.756375 -0.485649 16 H 16 1.4430 1.100 -1.807432 1.282765 1.170060 17 H 17 1.4430 1.100 -2.464379 -0.541424 -1.161005 18 H 18 1.4430 1.100 -2.907232 -0.707154 0.537224 19 H 19 1.4430 1.100 -0.943182 -2.040796 0.837634 20 H 20 1.4430 1.100 -0.587395 -1.810446 -0.873032 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.53D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 -0.000544 -0.000858 -0.001938 Ang= -0.25 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= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 753. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1353 353. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1058 940. Error on total polarization charges = 0.00949 SCF Done: E(RB3LYP) = -274.431901785 A.U. after 10 cycles NFock= 10 Conv=0.42D-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 0.002060948 0.000753037 -0.001060702 2 6 0.003711747 0.000892769 -0.000015703 3 6 -0.002223944 -0.002603410 -0.000565455 4 6 -0.002340888 0.000348915 -0.002974574 5 6 0.001366126 -0.002175281 0.004632384 6 6 -0.002078061 -0.000738660 0.000671439 7 6 0.002924125 0.000869632 -0.002217920 8 1 -0.000217866 0.000255449 0.000897234 9 1 -0.000922693 -0.000989643 0.000261257 10 1 -0.000712649 -0.000272315 0.000613481 11 1 0.001341575 0.001475753 -0.000513878 12 1 -0.000060266 0.001481798 -0.000651286 13 1 0.000481761 0.000798218 0.000471081 14 1 0.000163250 0.000405260 -0.000976924 15 1 0.000176959 0.000092819 -0.000160321 16 1 0.000118357 0.000011101 0.001206334 17 1 -0.000530371 0.000007297 0.001360529 18 1 -0.001013068 0.000711617 -0.000390785 19 1 -0.000434563 0.000084531 -0.000232787 20 1 -0.001810478 -0.001408888 -0.000353406 ------------------------------------------------------------------- Cartesian Forces: Max 0.004632384 RMS 0.001405183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002759114 RMS 0.000665986 Search for a local minimum. Step number 23 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 21 22 23 DE= -4.39D-06 DEPred=-1.97D-04 R= 2.23D-02 Trust test= 2.23D-02 RLast= 8.02D-01 DXMaxT set to 1.27D-01 ITU= -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00237 0.00454 0.01325 0.01738 Eigenvalues --- 0.02123 0.02501 0.03113 0.03823 0.04021 Eigenvalues --- 0.04592 0.04878 0.05063 0.05187 0.05425 Eigenvalues --- 0.05631 0.05691 0.06110 0.06723 0.07037 Eigenvalues --- 0.07322 0.07504 0.07694 0.09257 0.10484 Eigenvalues --- 0.10878 0.11451 0.15162 0.15422 0.15723 Eigenvalues --- 0.18315 0.18508 0.20356 0.23842 0.25874 Eigenvalues --- 0.26490 0.28429 0.28875 0.30090 0.30912 Eigenvalues --- 0.31557 0.31797 0.31916 0.31923 0.31942 Eigenvalues --- 0.31966 0.31986 0.32042 0.32267 0.32404 Eigenvalues --- 0.33430 0.34695 0.37637 3.46054 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 RFO step: Lambda=-1.31682324D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.62373 0.42468 -0.04841 Iteration 1 RMS(Cart)= 0.03626118 RMS(Int)= 0.00080283 Iteration 2 RMS(Cart)= 0.00101066 RMS(Int)= 0.00016171 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00016171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92890 0.00072 0.00210 -0.00052 0.00166 2.93056 R2 2.89971 -0.00043 0.00135 -0.00045 0.00081 2.90052 R3 2.05806 0.00024 -0.00040 0.00011 -0.00029 2.05777 R4 2.06288 -0.00036 -0.00055 -0.00002 -0.00058 2.06230 R5 2.90829 -0.00173 -0.00203 0.00043 -0.00146 2.90683 R6 2.05928 0.00032 -0.00023 0.00014 -0.00010 2.05919 R7 2.05848 -0.00002 -0.00056 0.00006 -0.00050 2.05798 R8 2.89974 0.00090 -0.00364 0.00021 -0.00345 2.89629 R9 2.06240 -0.00001 0.00002 0.00008 0.00009 2.06249 R10 2.06143 0.00043 0.00020 -0.00002 0.00018 2.06160 R11 3.16858 -0.00276 0.01177 -0.00090 0.01077 3.17934 R12 2.05856 0.00072 -0.00020 0.00009 -0.00011 2.05845 R13 2.05157 -0.00009 -0.00030 0.00006 -0.00024 2.05133 R14 2.65828 0.00067 -0.00221 -0.00022 -0.00244 2.65584 R15 2.06083 -0.00151 0.00029 -0.00039 -0.00010 2.06073 R16 2.74048 0.00112 0.00025 0.00070 0.00095 2.74143 R17 2.05549 0.00091 -0.00032 0.00025 -0.00007 2.05542 R18 2.08903 -0.00080 0.00074 0.00009 0.00083 2.08986 R19 2.07221 -0.00137 -0.00045 -0.00095 -0.00140 2.07081 R20 2.05365 0.00013 0.00002 0.00011 0.00013 2.05378 A1 1.87576 -0.00071 0.00010 0.00010 0.00082 1.87659 A2 1.97534 0.00011 0.00266 -0.00037 0.00208 1.97741 A3 1.92211 0.00042 0.00034 -0.00067 -0.00047 1.92164 A4 1.90267 0.00049 -0.00191 0.00140 -0.00064 1.90204 A5 1.90506 0.00058 0.00191 0.00027 0.00193 1.90699 A6 1.88209 -0.00085 -0.00306 -0.00069 -0.00365 1.87844 A7 1.85145 -0.00002 -0.00802 -0.00030 -0.00746 1.84399 A8 1.90587 0.00064 -0.00104 0.00138 0.00011 1.90598 A9 1.96105 -0.00038 0.00823 -0.00150 0.00649 1.96754 A10 1.93185 0.00009 -0.00207 0.00128 -0.00093 1.93092 A11 1.92913 0.00030 0.00348 0.00042 0.00354 1.93267 A12 1.88490 -0.00060 -0.00076 -0.00119 -0.00180 1.88309 A13 1.88161 -0.00028 -0.00686 -0.00013 -0.00622 1.87539 A14 1.97550 -0.00007 0.00296 0.00041 0.00307 1.97856 A15 1.92179 0.00034 -0.00059 0.00071 -0.00000 1.92178 A16 1.91171 -0.00010 0.00502 -0.00121 0.00357 1.91528 A17 1.87898 0.00045 -0.00051 0.00087 0.00013 1.87911 A18 1.89200 -0.00032 -0.00015 -0.00061 -0.00063 1.89136 A19 1.72155 -0.00022 -0.00983 -0.00027 -0.00974 1.71181 A20 1.94739 0.00024 0.00307 0.00123 0.00424 1.95164 A21 2.00278 0.00016 0.00161 0.00007 0.00158 2.00435 A22 1.94670 0.00076 0.00479 -0.00045 0.00429 1.95099 A23 1.91440 -0.00055 -0.00190 0.00047 -0.00158 1.91282 A24 1.92299 -0.00033 0.00134 -0.00098 0.00044 1.92343 A25 1.81017 0.00054 0.00249 0.00055 0.00326 1.81343 A26 2.09154 0.00049 0.00051 0.00033 0.00075 2.09229 A27 2.01068 0.00011 0.00174 0.00059 0.00234 2.01302 A28 1.63921 -0.00102 -0.00461 -0.00341 -0.00816 1.63105 A29 1.82369 0.00030 -0.00421 0.00000 -0.00424 1.81945 A30 2.00481 -0.00050 0.00144 0.00080 0.00228 2.00709 A31 2.21165 -0.00168 0.00203 -0.00081 0.00122 2.21288 A32 2.02884 0.00228 -0.00306 0.00072 -0.00233 2.02651 A33 2.04219 -0.00061 0.00115 0.00003 0.00118 2.04337 A34 1.83384 -0.00059 -0.00073 -0.00198 -0.00272 1.83112 A35 1.93627 0.00036 0.00186 0.00184 0.00370 1.93997 A36 2.00556 -0.00127 0.00274 -0.00187 0.00087 2.00644 A37 1.81441 0.00035 0.00019 0.00234 0.00253 1.81694 A38 1.90406 0.00063 -0.00313 -0.00124 -0.00438 1.89968 A39 1.95519 0.00061 -0.00134 0.00104 -0.00029 1.95489 D1 0.00241 -0.00038 -0.06693 -0.00139 -0.06845 -0.06604 D2 2.08491 0.00005 -0.07432 0.00068 -0.07365 2.01126 D3 -2.10736 -0.00051 -0.07068 -0.00084 -0.07169 -2.17904 D4 2.10415 -0.00018 -0.06760 0.00020 -0.06740 2.03675 D5 -2.09653 0.00025 -0.07499 0.00228 -0.07260 -2.16913 D6 -0.00561 -0.00031 -0.07135 0.00075 -0.07064 -0.07625 D7 -2.07098 -0.00089 -0.06948 -0.00141 -0.07100 -2.14198 D8 0.01153 -0.00046 -0.07687 0.00066 -0.07620 -0.06467 D9 2.10244 -0.00102 -0.07323 -0.00086 -0.07424 2.02820 D10 -0.40913 -0.00047 0.04414 0.00094 0.04500 -0.36413 D11 -2.20287 0.00023 0.04793 0.00460 0.05252 -2.15035 D12 1.57265 0.00027 0.04144 0.00156 0.04303 1.61568 D13 -2.55624 -0.00047 0.04198 0.00049 0.04235 -2.51390 D14 1.93321 0.00024 0.04578 0.00415 0.04986 1.98307 D15 -0.57446 0.00028 0.03929 0.00111 0.04038 -0.53408 D16 1.67518 -0.00006 0.04567 0.00036 0.04599 1.72117 D17 -0.11856 0.00065 0.04947 0.00402 0.05351 -0.06504 D18 -2.62623 0.00068 0.04297 0.00098 0.04403 -2.58220 D19 0.45535 0.00051 0.06849 0.00110 0.06957 0.52492 D20 2.57256 0.00016 0.07189 -0.00026 0.07168 2.64424 D21 -1.58995 -0.00005 0.07332 -0.00026 0.07298 -1.51696 D22 -1.61003 -0.00029 0.07539 -0.00105 0.07425 -1.53577 D23 0.50718 -0.00065 0.07879 -0.00241 0.07636 0.58355 D24 2.62786 -0.00086 0.08023 -0.00241 0.07767 2.70554 D25 2.58560 0.00021 0.07544 -0.00067 0.07481 2.66042 D26 -1.58037 -0.00015 0.07883 -0.00203 0.07692 -1.50345 D27 0.54031 -0.00036 0.08027 -0.00202 0.07823 0.61854 D28 -0.67129 -0.00088 -0.03775 -0.00038 -0.03826 -0.70954 D29 1.37681 -0.00004 -0.03632 -0.00057 -0.03690 1.33991 D30 -2.70354 -0.00016 -0.03042 -0.00080 -0.03130 -2.73484 D31 -2.82777 -0.00056 -0.04007 -0.00005 -0.04026 -2.86802 D32 -0.77967 0.00028 -0.03864 -0.00024 -0.03890 -0.81857 D33 1.42317 0.00016 -0.03274 -0.00047 -0.03331 1.38986 D34 1.40158 -0.00038 -0.04236 0.00085 -0.04153 1.36005 D35 -2.83351 0.00046 -0.04093 0.00066 -0.04017 -2.87368 D36 -0.63067 0.00034 -0.03503 0.00043 -0.03457 -0.66525 D37 0.65426 0.00076 -0.00484 -0.00034 -0.00501 0.64925 D38 2.78372 0.00106 -0.00526 -0.00099 -0.00616 2.77756 D39 -1.45848 0.00027 -0.00605 -0.00125 -0.00723 -1.46571 D40 -1.39436 0.00032 -0.00493 -0.00143 -0.00633 -1.40070 D41 0.73509 0.00062 -0.00535 -0.00208 -0.00748 0.72761 D42 2.77608 -0.00018 -0.00614 -0.00234 -0.00855 2.76753 D43 2.75341 0.00061 -0.00856 -0.00021 -0.00868 2.74473 D44 -1.40032 0.00091 -0.00898 -0.00086 -0.00983 -1.41015 D45 0.64067 0.00012 -0.00977 -0.00112 -0.01090 0.62977 D46 -2.81284 0.00020 -0.00947 -0.00565 -0.01504 -2.82789 D47 0.36410 0.00062 -0.01420 -0.00353 -0.01766 0.34644 D48 1.58092 0.00007 -0.00966 -0.00424 -0.01399 1.56693 D49 -1.52532 0.00050 -0.01439 -0.00213 -0.01661 -1.54193 D50 -0.30316 0.00037 -0.00290 -0.00269 -0.00556 -0.30872 D51 2.87379 0.00079 -0.00763 -0.00057 -0.00818 2.86560 D52 2.02507 0.00007 -0.00498 -0.00891 -0.01388 2.01119 D53 -2.30776 0.00033 -0.00432 -0.00642 -0.01073 -2.31849 D54 -0.06770 0.00042 -0.00214 -0.00492 -0.00706 -0.07476 D55 -1.15211 -0.00031 -0.00027 -0.01103 -0.01130 -1.16341 D56 0.79824 -0.00005 0.00039 -0.00854 -0.00815 0.79010 D57 3.03830 0.00005 0.00257 -0.00704 -0.00448 3.03382 Item Value Threshold Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.182021 0.001800 NO RMS Displacement 0.036276 0.001200 NO Predicted change in Energy=-7.126481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052600 -0.284045 -0.038953 2 6 0 -0.019720 0.144818 1.450990 3 6 0 1.434299 -0.059237 1.909618 4 6 0 2.335768 0.155634 0.688879 5 6 0 1.383694 -0.635736 -0.450366 6 6 0 1.982998 0.025929 -1.535821 7 6 0 3.150006 -0.407583 -2.280605 8 1 0 2.777186 -0.608735 -3.302160 9 1 0 3.862235 0.414573 -2.413362 10 1 0 3.630240 -1.304830 -1.899181 11 1 0 1.536718 0.975258 -1.823326 12 1 0 1.655587 -1.686423 -0.344060 13 1 0 2.453301 1.212645 0.453384 14 1 0 3.307060 -0.325334 0.748937 15 1 0 1.733789 0.616681 2.712517 16 1 0 1.579255 -1.084961 2.251752 17 1 0 -0.303060 1.194168 1.528273 18 1 0 -0.704082 -0.433049 2.070436 19 1 0 -0.694934 -1.143276 -0.225720 20 1 0 -0.413218 0.538979 -0.658287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550785 0.000000 3 C 2.461369 1.538229 0.000000 4 C 2.535224 2.475733 1.532652 0.000000 5 C 1.534890 2.488773 2.429904 1.682436 0.000000 6 C 2.545655 3.598063 3.489896 2.256227 1.405411 7 C 3.911131 4.927181 4.541251 3.130180 2.553759 8 H 4.331470 5.566234 5.409983 4.087481 3.174158 9 H 4.631611 5.484119 4.980716 3.467139 3.331617 10 H 4.250384 5.162106 4.569531 3.241399 2.755671 11 H 2.701067 3.719312 3.874989 2.760695 2.122201 12 H 2.231067 3.063055 2.788506 2.218735 1.090491 13 H 2.960070 2.872508 2.185559 1.089286 2.318908 14 H 3.451056 3.432402 2.219284 1.085516 2.287796 15 H 3.401922 2.211085 1.091423 2.161031 3.419786 16 H 2.924337 2.170322 1.090953 2.134001 2.746177 17 H 2.168880 1.089674 2.175974 2.957457 3.179418 18 H 2.212725 1.089034 2.176757 3.390566 3.279380 19 H 1.088923 2.219562 3.204441 3.421814 2.151455 20 H 1.091324 2.181572 3.219521 3.085244 2.156868 6 7 8 9 10 6 C 0.000000 7 C 1.450704 0.000000 8 H 2.038010 1.105908 0.000000 9 H 2.110131 1.095826 1.736217 0.000000 10 H 2.148571 1.086812 1.783423 1.809572 0.000000 11 H 1.087681 2.173488 2.496946 2.463846 3.096351 12 H 2.111787 2.760240 3.342118 3.683137 2.542297 13 H 2.363560 3.253495 4.186458 3.292453 3.641075 14 H 2.663953 3.034724 4.095420 3.294817 2.841898 15 H 4.296448 5.290184 6.226287 5.553896 5.343827 16 H 3.967719 4.844415 5.701558 5.405913 4.635205 17 H 3.997439 5.384870 6.005952 5.787395 5.784746 18 H 4.520636 5.812589 6.404285 6.455553 5.941735 19 H 3.202300 4.421239 4.669671 5.289656 4.640442 20 H 2.602909 4.027959 4.299533 4.623339 4.614000 11 12 13 14 15 11 H 0.000000 12 H 3.047443 0.000000 13 H 2.465742 3.110766 0.000000 14 H 3.382630 2.403033 1.783714 0.000000 15 H 4.554260 3.827932 2.444698 2.686675 0.000000 16 H 4.566462 2.665675 3.045829 2.412633 1.769681 17 H 3.829611 3.954711 2.958590 3.993647 2.425835 18 H 4.708067 3.601218 3.910528 4.224597 2.730827 19 H 3.467103 2.415360 3.990354 4.199397 4.198735 20 H 2.312986 3.054686 3.147470 4.070354 3.997248 16 17 18 19 20 16 H 0.000000 17 H 3.043183 0.000000 18 H 2.381490 1.761418 0.000000 19 H 3.363511 2.948508 2.403505 0.000000 20 H 3.882712 2.285269 2.911248 1.759676 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843092 -1.291576 0.079208 2 6 0 -2.093846 -0.411997 -0.179427 3 6 0 -1.658118 1.030378 0.130158 4 6 0 -0.161861 1.136119 -0.184570 5 6 0 0.316429 -0.351996 0.437800 6 6 0 1.501460 -0.382547 -0.317149 7 6 0 2.795315 0.143319 0.075211 8 1 0 3.452956 -0.742915 0.146838 9 1 0 3.239466 0.741135 -0.728644 10 1 0 2.807796 0.667555 1.027146 11 1 0 1.425927 -0.822437 -1.309037 12 1 0 0.453608 -0.165632 1.503455 13 1 0 0.022695 1.204384 -1.255935 14 1 0 0.358649 1.933191 0.337053 15 1 0 -2.208643 1.780665 -0.440103 16 1 0 -1.788724 1.241859 1.192418 17 1 0 -2.389797 -0.507953 -1.223742 18 1 0 -2.944593 -0.698501 0.437127 19 1 0 -0.980509 -2.008787 0.886970 20 1 0 -0.586556 -1.852763 -0.820929 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5497987 1.7420083 1.4537590 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 313.4610357961 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 -0.843092 -1.291576 0.079208 2 C 2 1.9255 1.100 -2.093846 -0.411997 -0.179427 3 C 3 1.9255 1.100 -1.658118 1.030378 0.130158 4 C 4 1.9255 1.100 -0.161861 1.136119 -0.184570 5 C 5 1.9255 1.100 0.316429 -0.351996 0.437800 6 C 6 1.9255 1.100 1.501460 -0.382547 -0.317149 7 C 7 1.9255 1.100 2.795315 0.143319 0.075211 8 H 8 1.4430 1.100 3.452956 -0.742915 0.146838 9 H 9 1.4430 1.100 3.239466 0.741135 -0.728644 10 H 10 1.4430 1.100 2.807796 0.667555 1.027146 11 H 11 1.4430 1.100 1.425927 -0.822437 -1.309037 12 H 12 1.4430 1.100 0.453608 -0.165632 1.503455 13 H 13 1.4430 1.100 0.022695 1.204384 -1.255935 14 H 14 1.4430 1.100 0.358649 1.933191 0.337053 15 H 15 1.4430 1.100 -2.208643 1.780665 -0.440103 16 H 16 1.4430 1.100 -1.788724 1.241859 1.192418 17 H 17 1.4430 1.100 -2.389797 -0.507953 -1.223742 18 H 18 1.4430 1.100 -2.944593 -0.698501 0.437127 19 H 19 1.4430 1.100 -0.980509 -2.008787 0.886970 20 H 20 1.4430 1.100 -0.586556 -1.852763 -0.820929 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.85D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000439 0.000499 0.001513 Ang= 0.19 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= 6169068. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 378. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 1258 958. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 370. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1389 1368. Error on total polarization charges = 0.00948 SCF Done: E(RB3LYP) = -274.432011556 A.U. after 9 cycles NFock= 9 Conv=0.65D-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 0.001359457 0.001194005 -0.000908207 2 6 0.004614042 -0.000044408 -0.000131551 3 6 -0.002902466 -0.001724434 -0.000336324 4 6 -0.002357965 -0.000495155 -0.002900281 5 6 0.001611334 -0.002067574 0.004368488 6 6 -0.002016332 -0.000444233 0.000766995 7 6 0.002581376 0.000330000 -0.002869893 8 1 -0.000084248 0.000419301 0.001022647 9 1 -0.000867254 -0.000752092 0.000315667 10 1 -0.000774750 -0.000257380 0.000846042 11 1 0.001620502 0.001635949 -0.000586523 12 1 -0.000033577 0.001616221 -0.000613360 13 1 0.000258970 0.000841049 0.000599561 14 1 0.000152706 0.000241760 -0.001161950 15 1 0.000126036 0.000445776 -0.000251743 16 1 0.000032600 -0.000057555 0.001362529 17 1 -0.000182500 0.000374946 0.001311025 18 1 -0.001111772 0.000306142 -0.000620920 19 1 -0.000272184 -0.000270027 0.000192651 20 1 -0.001753975 -0.001292292 -0.000404851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004614042 RMS 0.001431907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002900857 RMS 0.000719089 Search for a local minimum. Step number 24 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 22 23 24 DE= -1.10D-04 DEPred=-7.13D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-01 DXNew= 2.1364D-01 1.0886D+00 Trust test= 1.54D+00 RLast= 3.63D-01 DXMaxT set to 2.14D-01 ITU= 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= -1 1 1 0 Eigenvalues --- 0.00009 0.00240 0.00478 0.01334 0.01729 Eigenvalues --- 0.02123 0.02502 0.03193 0.03815 0.03996 Eigenvalues --- 0.04609 0.04890 0.05056 0.05191 0.05419 Eigenvalues --- 0.05632 0.05730 0.06089 0.06738 0.07031 Eigenvalues --- 0.07271 0.07497 0.07650 0.09218 0.10319 Eigenvalues --- 0.10857 0.11402 0.15171 0.15526 0.15723 Eigenvalues --- 0.18195 0.18501 0.20294 0.23811 0.25807 Eigenvalues --- 0.26582 0.28386 0.28831 0.30095 0.30920 Eigenvalues --- 0.31544 0.31800 0.31916 0.31923 0.31946 Eigenvalues --- 0.31963 0.31994 0.32032 0.32264 0.32399 Eigenvalues --- 0.33439 0.34694 0.37585 2.59508 Eigenvalue 1 is 9.11D-05 Eigenvector: D5 D8 D2 D6 D9 1 0.22099 0.21872 0.21407 0.20936 0.20708 D3 D4 D7 D1 D24 1 0.20243 0.20056 0.19829 0.19363 -0.18912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 RFO step: Lambda=-1.05576404D-04. DidBck=T Rises=F RFO-DIIS coefs: -1.28089 1.04518 0.64915 0.58657 Iteration 1 RMS(Cart)= 0.06464872 RMS(Int)= 0.00235877 Iteration 2 RMS(Cart)= 0.00304612 RMS(Int)= 0.00040461 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00040460 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93056 0.00032 0.00034 -0.00093 -0.00035 2.93021 R2 2.90052 -0.00024 -0.00313 -0.00040 -0.00355 2.89697 R3 2.05777 0.00034 0.00016 0.00032 0.00048 2.05825 R4 2.06230 -0.00017 0.00012 -0.00009 0.00003 2.06233 R5 2.90683 -0.00256 0.00367 0.00032 0.00414 2.91097 R6 2.05919 0.00049 -0.00080 0.00054 -0.00026 2.05893 R7 2.05798 0.00019 -0.00010 0.00034 0.00024 2.05821 R8 2.89629 0.00098 0.00630 0.00005 0.00617 2.90246 R9 2.06249 0.00012 -0.00075 0.00048 -0.00027 2.06223 R10 2.06160 0.00049 -0.00078 0.00017 -0.00061 2.06099 R11 3.17934 -0.00290 -0.01463 -0.00305 -0.01786 3.16148 R12 2.05845 0.00071 -0.00021 0.00020 -0.00002 2.05844 R13 2.05133 -0.00004 -0.00007 0.00034 0.00026 2.05159 R14 2.65584 0.00105 0.00164 0.00078 0.00242 2.65826 R15 2.06073 -0.00163 -0.00012 -0.00046 -0.00058 2.06015 R16 2.74143 0.00112 -0.00086 0.00060 -0.00026 2.74117 R17 2.05542 0.00092 0.00019 0.00037 0.00056 2.05598 R18 2.08986 -0.00100 0.00082 -0.00057 0.00025 2.09011 R19 2.07081 -0.00116 -0.00118 -0.00018 -0.00136 2.06945 R20 2.05378 0.00016 -0.00025 0.00021 -0.00003 2.05374 A1 1.87659 -0.00083 -0.00872 0.00114 -0.00568 1.87091 A2 1.97741 0.00002 0.00259 -0.00062 0.00134 1.97876 A3 1.92164 0.00046 0.00305 -0.00262 -0.00002 1.92162 A4 1.90204 0.00056 0.00493 0.00213 0.00649 1.90852 A5 1.90699 0.00053 0.00039 0.00006 -0.00017 1.90683 A6 1.87844 -0.00070 -0.00215 -0.00003 -0.00187 1.87658 A7 1.84399 0.00047 0.00361 -0.00056 0.00516 1.84915 A8 1.90598 0.00042 0.00444 0.00050 0.00440 1.91038 A9 1.96754 -0.00060 -0.00463 -0.00208 -0.00733 1.96022 A10 1.93092 -0.00019 0.00438 0.00213 0.00604 1.93696 A11 1.93267 0.00023 -0.00368 0.00096 -0.00345 1.92922 A12 1.88309 -0.00032 -0.00388 -0.00085 -0.00438 1.87871 A13 1.87539 -0.00054 0.00359 -0.00019 0.00496 1.88035 A14 1.97856 0.00002 -0.00276 0.00145 -0.00193 1.97664 A15 1.92178 0.00028 0.00320 0.00002 0.00300 1.92478 A16 1.91528 0.00007 -0.00397 -0.00109 -0.00556 1.90972 A17 1.87911 0.00050 0.00204 0.00069 0.00230 1.88140 A18 1.89136 -0.00030 -0.00193 -0.00090 -0.00258 1.88878 A19 1.71181 0.00008 0.00050 0.00161 0.00306 1.71487 A20 1.95164 -0.00003 -0.00286 0.00215 -0.00089 1.95074 A21 2.00435 0.00025 -0.00334 -0.00025 -0.00390 2.00046 A22 1.95099 0.00057 0.00098 -0.00574 -0.00489 1.94610 A23 1.91282 -0.00064 0.00559 0.00326 0.00843 1.92125 A24 1.92343 -0.00018 -0.00048 -0.00103 -0.00130 1.92213 A25 1.81343 0.00033 -0.01110 0.00014 -0.01008 1.80335 A26 2.09229 0.00065 0.00194 -0.00017 0.00157 2.09387 A27 2.01302 0.00007 -0.00408 0.00082 -0.00333 2.00969 A28 1.63105 -0.00091 0.01319 -0.00160 0.01108 1.64214 A29 1.81945 0.00030 0.00846 -0.00082 0.00746 1.82691 A30 2.00709 -0.00057 -0.00380 0.00068 -0.00295 2.00414 A31 2.21288 -0.00192 -0.00132 -0.00144 -0.00276 2.21012 A32 2.02651 0.00269 0.00218 0.00193 0.00412 2.03062 A33 2.04337 -0.00078 -0.00088 -0.00063 -0.00151 2.04186 A34 1.83112 -0.00040 -0.00263 -0.00099 -0.00361 1.82751 A35 1.93997 0.00014 0.00144 0.00016 0.00162 1.94158 A36 2.00644 -0.00152 0.00278 -0.00415 -0.00135 2.00509 A37 1.81694 0.00034 -0.00402 0.00373 -0.00031 1.81663 A38 1.89968 0.00079 -0.00008 0.00041 0.00035 1.90003 A39 1.95489 0.00079 0.00134 0.00150 0.00288 1.95777 D1 -0.06604 -0.00036 0.11533 -0.00182 0.11345 0.04740 D2 2.01126 -0.00010 0.12503 0.00063 0.12578 2.13704 D3 -2.17904 -0.00061 0.12023 -0.00143 0.11856 -2.06049 D4 2.03675 -0.00022 0.11711 0.00125 0.11851 2.15526 D5 -2.16913 0.00004 0.12681 0.00370 0.13084 -2.03829 D6 -0.07625 -0.00046 0.12202 0.00163 0.12362 0.04736 D7 -2.14198 -0.00077 0.11831 -0.00110 0.11701 -2.02497 D8 -0.06467 -0.00051 0.12801 0.00136 0.12934 0.06467 D9 2.02820 -0.00102 0.12321 -0.00071 0.12212 2.15033 D10 -0.36413 -0.00034 -0.09880 0.00291 -0.09614 -0.46027 D11 -2.15035 0.00031 -0.10839 0.00482 -0.10369 -2.25404 D12 1.61568 0.00026 -0.09743 0.00240 -0.09498 1.52070 D13 -2.51390 -0.00019 -0.09950 0.00168 -0.09815 -2.61205 D14 1.98307 0.00046 -0.10910 0.00359 -0.10570 1.87737 D15 -0.53408 0.00041 -0.09813 0.00117 -0.09699 -0.63107 D16 1.72117 0.00003 -0.09997 0.00046 -0.09953 1.62164 D17 -0.06504 0.00067 -0.10956 0.00237 -0.10708 -0.17213 D18 -2.58220 0.00063 -0.09860 -0.00004 -0.09837 -2.68057 D19 0.52492 0.00025 -0.09032 -0.00070 -0.09102 0.43390 D20 2.64424 -0.00003 -0.09460 -0.00129 -0.09578 2.54845 D21 -1.51696 -0.00019 -0.09667 -0.00143 -0.09826 -1.61523 D22 -1.53577 -0.00043 -0.10023 -0.00208 -0.10247 -1.63824 D23 0.58355 -0.00071 -0.10451 -0.00266 -0.10723 0.47632 D24 2.70554 -0.00087 -0.10658 -0.00281 -0.10971 2.59582 D25 2.66042 -0.00006 -0.09582 -0.00302 -0.09865 2.56176 D26 -1.50345 -0.00033 -0.10010 -0.00360 -0.10342 -1.60687 D27 0.61854 -0.00050 -0.10217 -0.00375 -0.10590 0.51264 D28 -0.70954 -0.00059 0.02743 0.00178 0.02886 -0.68068 D29 1.33991 0.00008 0.02772 -0.00312 0.02457 1.36448 D30 -2.73484 0.00001 0.02186 -0.00288 0.01874 -2.71609 D31 -2.86802 -0.00032 0.03103 0.00079 0.03149 -2.83653 D32 -0.81857 0.00036 0.03132 -0.00411 0.02720 -0.79137 D33 1.38986 0.00028 0.02546 -0.00387 0.02138 1.41124 D34 1.36005 -0.00029 0.03433 0.00207 0.03631 1.39635 D35 -2.87368 0.00039 0.03462 -0.00283 0.03202 -2.84167 D36 -0.66525 0.00031 0.02875 -0.00259 0.02619 -0.63906 D37 0.64925 0.00049 0.04453 -0.00293 0.04197 0.69123 D38 2.77756 0.00096 0.04836 -0.00360 0.04494 2.82250 D39 -1.46571 0.00013 0.05039 -0.00356 0.04695 -1.41876 D40 -1.40070 0.00028 0.04724 -0.00411 0.04319 -1.35751 D41 0.72761 0.00074 0.05106 -0.00478 0.04616 0.77377 D42 2.76753 -0.00008 0.05309 -0.00473 0.04816 2.81569 D43 2.74473 0.00058 0.04323 -0.00121 0.04227 2.78700 D44 -1.41015 0.00104 0.04706 -0.00188 0.04524 -1.36491 D45 0.62977 0.00021 0.04908 -0.00183 0.04724 0.67702 D46 -2.82789 0.00024 0.02340 -0.00595 0.01776 -2.81013 D47 0.34644 0.00067 0.02344 -0.00069 0.02304 0.36948 D48 1.56693 0.00026 0.02775 -0.00508 0.02232 1.58925 D49 -1.54193 0.00069 0.02779 0.00018 0.02761 -1.51432 D50 -0.30872 0.00050 0.01236 -0.00349 0.00893 -0.29979 D51 2.86560 0.00093 0.01240 0.00177 0.01422 2.87982 D52 2.01119 0.00015 0.00778 -0.00861 -0.00084 2.01035 D53 -2.31849 0.00040 0.00234 -0.00473 -0.00237 -2.32086 D54 -0.07476 0.00031 0.00804 -0.00608 0.00196 -0.07280 D55 -1.16341 -0.00023 0.00782 -0.01386 -0.00606 -1.16947 D56 0.79010 0.00001 0.00238 -0.00999 -0.00760 0.78250 D57 3.03382 -0.00007 0.00808 -0.01133 -0.00326 3.03055 Item Value Threshold Converged? Maximum Force 0.002901 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.303523 0.001800 NO RMS Displacement 0.064782 0.001200 NO Predicted change in Energy=-9.315502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044777 -0.232381 -0.048604 2 6 0 -0.030084 0.084199 1.469263 3 6 0 1.438692 -0.046700 1.914738 4 6 0 2.324389 0.194730 0.683360 5 6 0 1.387352 -0.606707 -0.447365 6 6 0 1.997698 0.022534 -1.547508 7 6 0 3.150426 -0.454632 -2.287554 8 1 0 2.765101 -0.664627 -3.302811 9 1 0 3.882627 0.345199 -2.440548 10 1 0 3.606531 -1.357883 -1.891036 11 1 0 1.579140 0.980374 -1.849249 12 1 0 1.643089 -1.659035 -0.322041 13 1 0 2.411681 1.255167 0.450168 14 1 0 3.309615 -0.257882 0.739179 15 1 0 1.714042 0.655853 2.703091 16 1 0 1.636060 -1.057245 2.274346 17 1 0 -0.398480 1.096499 1.632436 18 1 0 -0.664067 -0.593666 2.039202 19 1 0 -0.717751 -1.046721 -0.313683 20 1 0 -0.356763 0.648400 -0.612438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550599 0.000000 3 C 2.467766 1.540418 0.000000 4 C 2.516175 2.484634 1.535917 0.000000 5 C 1.533011 2.481922 2.428122 1.672984 0.000000 6 C 2.546252 3.635466 3.507768 2.261228 1.406692 7 C 3.907891 4.951733 4.555843 3.151244 2.553009 8 H 4.321124 5.580903 5.418857 4.101497 3.170980 9 H 4.634598 5.537513 5.009483 3.494216 3.332461 10 H 4.241858 5.157148 4.571941 3.268334 2.751946 11 H 2.711125 3.795425 3.904127 2.754404 2.126237 12 H 2.226881 3.007847 2.764884 2.216177 1.090184 13 H 2.914748 2.893430 2.187814 1.089277 2.306813 14 H 3.445751 3.435642 2.219661 1.085654 2.285752 15 H 3.384410 2.211583 1.091283 2.159739 3.409715 16 H 2.983573 2.174187 1.090630 2.138334 2.769937 17 H 2.171847 1.089538 2.182154 3.021249 3.227333 18 H 2.207483 1.089158 2.176295 3.375018 3.223586 19 H 1.089179 2.220532 3.258244 3.433644 2.154749 20 H 1.091338 2.181403 3.177018 3.012222 2.155105 6 7 8 9 10 6 C 0.000000 7 C 1.450564 0.000000 8 H 2.035235 1.106037 0.000000 9 H 2.110590 1.095105 1.735543 0.000000 10 H 2.147535 1.086794 1.783737 1.810713 0.000000 11 H 1.087978 2.172624 2.495070 2.461531 3.095078 12 H 2.110732 2.754250 3.336577 3.677030 2.531312 13 H 2.383584 3.311235 4.230291 3.368673 3.706337 14 H 2.651169 3.037296 4.098733 3.286747 2.866390 15 H 4.306872 5.310642 6.238529 5.590732 5.361217 16 H 3.987891 4.844314 5.703819 5.407784 4.617742 17 H 4.123968 5.510632 6.120985 5.956637 5.871879 18 H 4.508790 5.769793 6.348333 6.451516 5.853957 19 H 3.168485 4.382868 4.605555 5.255899 4.613489 20 H 2.609512 4.040182 4.325295 4.626699 4.622519 11 12 13 14 15 11 H 0.000000 12 H 3.050071 0.000000 13 H 2.460885 3.111207 0.000000 14 H 3.350788 2.422132 1.783011 0.000000 15 H 4.565886 3.809877 2.433422 2.690301 0.000000 16 H 4.599909 2.665225 3.045728 2.407594 1.767656 17 H 4.005819 3.947271 3.052857 4.047496 2.408988 18 H 4.757061 3.468926 3.924721 4.194397 2.767210 19 H 3.426774 2.438968 3.959230 4.236799 4.232411 20 H 2.321126 3.067245 3.026810 4.011302 3.909095 16 17 18 19 20 16 H 0.000000 17 H 3.031503 0.000000 18 H 2.358131 1.758594 0.000000 19 H 3.498347 2.912508 2.396708 0.000000 20 H 3.900524 2.289540 2.944208 1.758693 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.831183 -1.288604 0.033399 2 6 0 -2.110391 -0.423576 -0.106996 3 6 0 -1.664506 1.032354 0.126119 4 6 0 -0.171665 1.126055 -0.222719 5 6 0 0.315681 -0.343798 0.410450 6 6 0 1.518581 -0.372977 -0.318222 7 6 0 2.803842 0.143887 0.112002 8 1 0 3.453107 -0.748058 0.190802 9 1 0 3.272454 0.746082 -0.673503 10 1 0 2.793056 0.656417 1.070291 11 1 0 1.466959 -0.797695 -1.318544 12 1 0 0.431884 -0.159465 1.478635 13 1 0 -0.010322 1.170353 -1.299070 14 1 0 0.357402 1.937134 0.268079 15 1 0 -2.222804 1.754858 -0.471533 16 1 0 -1.778512 1.298922 1.177507 17 1 0 -2.525514 -0.549141 -1.106495 18 1 0 -2.881329 -0.706286 0.608543 19 1 0 -0.918236 -2.069516 0.787659 20 1 0 -0.600293 -1.773658 -0.916565 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5970755 1.7291523 1.4448509 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 313.2636412152 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 -0.831183 -1.288604 0.033399 2 C 2 1.9255 1.100 -2.110391 -0.423576 -0.106996 3 C 3 1.9255 1.100 -1.664506 1.032354 0.126119 4 C 4 1.9255 1.100 -0.171665 1.126055 -0.222719 5 C 5 1.9255 1.100 0.315681 -0.343798 0.410450 6 C 6 1.9255 1.100 1.518581 -0.372977 -0.318222 7 C 7 1.9255 1.100 2.803842 0.143887 0.112002 8 H 8 1.4430 1.100 3.453107 -0.748058 0.190802 9 H 9 1.4430 1.100 3.272454 0.746082 -0.673503 10 H 10 1.4430 1.100 2.793056 0.656417 1.070291 11 H 11 1.4430 1.100 1.466959 -0.797695 -1.318544 12 H 12 1.4430 1.100 0.431884 -0.159465 1.478635 13 H 13 1.4430 1.100 -0.010322 1.170353 -1.299070 14 H 14 1.4430 1.100 0.357402 1.937134 0.268079 15 H 15 1.4430 1.100 -2.222804 1.754858 -0.471533 16 H 16 1.4430 1.100 -1.778512 1.298922 1.177507 17 H 17 1.4430 1.100 -2.525514 -0.549141 -1.106495 18 H 18 1.4430 1.100 -2.881329 -0.706286 0.608543 19 H 19 1.4430 1.100 -0.918236 -2.069516 0.787659 20 H 20 1.4430 1.100 -0.600293 -1.773658 -0.916565 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.39D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.000600 -0.001038 -0.001554 Ang= 0.22 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= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1331 59. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1412 232. Error on total polarization charges = 0.00945 SCF Done: E(RB3LYP) = -274.431930313 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 0.001454471 0.000877449 -0.000738693 2 6 0.003438689 0.000243674 0.000169516 3 6 -0.002153222 -0.001415286 -0.000331358 4 6 -0.002015700 -0.000433514 -0.002246139 5 6 0.000953673 -0.001616937 0.003614626 6 6 -0.001473383 -0.000304437 0.000531200 7 6 0.001788651 -0.000018117 -0.002351515 8 1 -0.000008408 0.000386039 0.000786313 9 1 -0.000588355 -0.000433806 0.000266478 10 1 -0.000583765 -0.000150132 0.000698560 11 1 0.001264749 0.001189929 -0.000433248 12 1 0.000075921 0.001187046 -0.000533793 13 1 0.000052151 0.000722321 0.000484167 14 1 0.000120775 0.000231202 -0.000823179 15 1 0.000101486 0.000321779 -0.000129526 16 1 0.000029217 -0.000095644 0.000923666 17 1 -0.000138394 0.000192330 0.000916062 18 1 -0.000801695 0.000215914 -0.000330875 19 1 -0.000169074 -0.000226133 0.000060854 20 1 -0.001347787 -0.000873675 -0.000533116 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614626 RMS 0.001106952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282183 RMS 0.000548665 Search for a local minimum. Step number 25 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 21 23 24 25 DE= 8.12D-05 DEPred=-9.32D-05 R=-8.72D-01 Trust test=-8.72D-01 RLast= 5.89D-01 DXMaxT set to 1.07D-01 ITU= -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 -1 1 1 0 Eigenvalues --- -0.00454 0.00003 0.00238 0.01167 0.01690 Eigenvalues --- 0.01984 0.02509 0.03071 0.03878 0.03973 Eigenvalues --- 0.04571 0.04805 0.05029 0.05133 0.05313 Eigenvalues --- 0.05536 0.05578 0.05992 0.06536 0.06806 Eigenvalues --- 0.07293 0.07464 0.07694 0.08972 0.09359 Eigenvalues --- 0.10941 0.11348 0.14857 0.15161 0.15514 Eigenvalues --- 0.17554 0.18460 0.20233 0.23664 0.25589 Eigenvalues --- 0.25935 0.26559 0.28775 0.29917 0.30879 Eigenvalues --- 0.31554 0.31789 0.31905 0.31929 0.31955 Eigenvalues --- 0.31957 0.32003 0.32032 0.32213 0.32382 Eigenvalues --- 0.32950 0.34533 0.35070 2.13834 Eigenvalue 2 is 3.25D-05 Eigenvector: D5 D8 D2 D6 D9 1 0.22023 0.21943 0.21331 0.20773 0.20692 D24 D23 D3 D27 D4 1 -0.20589 -0.20097 0.20080 -0.20067 0.19790 Use linear search instead of GDIIS. RFO step: Lambda=-4.53656244D-03 EMin=-4.53512299D-03 I= 1 Eig= -4.54D-03 Dot1= 2.15D-05 I= 1 Stepn= 2.67D-01 RXN= 2.67D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.15D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 2.67D-01 in eigenvector direction(s). Step.Grad= 3.82D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.03382468 RMS(Int)= 0.00049441 Iteration 2 RMS(Cart)= 0.00083349 RMS(Int)= 0.00009646 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00009646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93021 0.00049 0.00000 0.00979 0.00986 2.94007 R2 2.89697 -0.00048 0.00000 -0.00607 -0.00613 2.89084 R3 2.05825 0.00025 0.00000 -0.00029 -0.00029 2.05796 R4 2.06233 -0.00004 0.00000 0.00164 0.00164 2.06397 R5 2.91097 -0.00208 0.00000 -0.00322 -0.00312 2.90784 R6 2.05893 0.00036 0.00000 -0.00039 -0.00039 2.05853 R7 2.05821 0.00016 0.00000 -0.00028 -0.00028 2.05793 R8 2.90246 0.00062 0.00000 -0.00588 -0.00589 2.89657 R9 2.06223 0.00013 0.00000 0.00108 0.00108 2.06331 R10 2.06099 0.00041 0.00000 0.00100 0.00100 2.06199 R11 3.16148 -0.00228 0.00000 -0.00540 -0.00549 3.15600 R12 2.05844 0.00059 0.00000 0.00049 0.00049 2.05892 R13 2.05159 -0.00002 0.00000 0.00028 0.00028 2.05186 R14 2.65826 0.00088 0.00000 0.00156 0.00156 2.65982 R15 2.06015 -0.00119 0.00000 0.00177 0.00177 2.06192 R16 2.74117 0.00086 0.00000 -0.00206 -0.00206 2.73911 R17 2.05598 0.00069 0.00000 -0.00089 -0.00089 2.05509 R18 2.09011 -0.00079 0.00000 -0.00062 -0.00062 2.08949 R19 2.06945 -0.00075 0.00000 0.00458 0.00458 2.07403 R20 2.05374 0.00013 0.00000 -0.00043 -0.00043 2.05331 A1 1.87091 -0.00053 0.00000 0.00050 0.00022 1.87113 A2 1.97876 0.00003 0.00000 0.00578 0.00591 1.98466 A3 1.92162 0.00037 0.00000 0.00528 0.00531 1.92693 A4 1.90852 0.00033 0.00000 -0.00381 -0.00373 1.90479 A5 1.90683 0.00035 0.00000 -0.00366 -0.00358 1.90325 A6 1.87658 -0.00053 0.00000 -0.00442 -0.00450 1.87208 A7 1.84915 0.00026 0.00000 -0.01045 -0.01060 1.83855 A8 1.91038 0.00030 0.00000 -0.00523 -0.00524 1.90514 A9 1.96022 -0.00035 0.00000 0.01420 0.01428 1.97450 A10 1.93696 -0.00011 0.00000 0.00314 0.00312 1.94008 A11 1.92922 0.00015 0.00000 -0.00232 -0.00223 1.92699 A12 1.87871 -0.00025 0.00000 0.00070 0.00068 1.87939 A13 1.88035 -0.00044 0.00000 -0.00831 -0.00858 1.87177 A14 1.97664 0.00001 0.00000 0.00577 0.00585 1.98248 A15 1.92478 0.00024 0.00000 -0.00101 -0.00097 1.92382 A16 1.90972 0.00006 0.00000 0.00568 0.00582 1.91554 A17 1.88140 0.00036 0.00000 -0.00289 -0.00288 1.87853 A18 1.88878 -0.00021 0.00000 0.00042 0.00038 1.88916 A19 1.71487 0.00017 0.00000 -0.00575 -0.00624 1.70863 A20 1.95074 -0.00008 0.00000 -0.00115 -0.00108 1.94966 A21 2.00046 0.00012 0.00000 -0.00694 -0.00675 1.99371 A22 1.94610 0.00044 0.00000 -0.00419 -0.00407 1.94204 A23 1.92125 -0.00053 0.00000 0.01064 0.01076 1.93201 A24 1.92213 -0.00009 0.00000 0.00626 0.00616 1.92829 A25 1.80335 0.00013 0.00000 -0.01540 -0.01562 1.78773 A26 2.09387 0.00042 0.00000 -0.00838 -0.00825 2.08562 A27 2.00969 0.00016 0.00000 0.00427 0.00426 2.01395 A28 1.64214 -0.00057 0.00000 0.02655 0.02672 1.66886 A29 1.82691 0.00026 0.00000 0.00952 0.00959 1.83651 A30 2.00414 -0.00048 0.00000 -0.00854 -0.00884 1.99530 A31 2.21012 -0.00139 0.00000 0.00442 0.00441 2.21453 A32 2.03062 0.00197 0.00000 -0.00455 -0.00455 2.02607 A33 2.04186 -0.00060 0.00000 0.00021 0.00021 2.04207 A34 1.82751 -0.00027 0.00000 0.00608 0.00607 1.83358 A35 1.94158 0.00007 0.00000 -0.00625 -0.00625 1.93533 A36 2.00509 -0.00120 0.00000 0.00093 0.00091 2.00599 A37 1.81663 0.00025 0.00000 -0.00573 -0.00573 1.81090 A38 1.90003 0.00064 0.00000 0.00647 0.00644 1.90647 A39 1.95777 0.00062 0.00000 -0.00114 -0.00115 1.95663 D1 0.04740 -0.00025 0.00000 0.00960 0.00959 0.05699 D2 2.13704 -0.00007 0.00000 0.00459 0.00458 2.14163 D3 -2.06049 -0.00040 0.00000 0.01102 0.01104 -2.04945 D4 2.15526 -0.00018 0.00000 0.00875 0.00872 2.16397 D5 -2.03829 -0.00000 0.00000 0.00374 0.00371 -2.03458 D6 0.04736 -0.00033 0.00000 0.01017 0.01017 0.05753 D7 -2.02497 -0.00057 0.00000 0.01079 0.01081 -2.01416 D8 0.06467 -0.00039 0.00000 0.00577 0.00581 0.07048 D9 2.15033 -0.00072 0.00000 0.01221 0.01226 2.16259 D10 -0.46027 -0.00026 0.00000 -0.03170 -0.03156 -0.49183 D11 -2.25404 0.00019 0.00000 -0.05085 -0.05082 -2.30486 D12 1.52070 0.00020 0.00000 -0.02780 -0.02776 1.49295 D13 -2.61205 -0.00016 0.00000 -0.03677 -0.03665 -2.64870 D14 1.87737 0.00028 0.00000 -0.05591 -0.05590 1.82147 D15 -0.63107 0.00030 0.00000 -0.03286 -0.03284 -0.66392 D16 1.62164 0.00008 0.00000 -0.02713 -0.02708 1.59457 D17 -0.17213 0.00053 0.00000 -0.04628 -0.04633 -0.21846 D18 -2.68057 0.00054 0.00000 -0.02323 -0.02327 -2.70384 D19 0.43390 0.00018 0.00000 0.02013 0.02004 0.45393 D20 2.54845 -0.00004 0.00000 0.02516 0.02507 2.57353 D21 -1.61523 -0.00013 0.00000 0.02898 0.02894 -1.58628 D22 -1.63824 -0.00028 0.00000 0.03092 0.03090 -1.60734 D23 0.47632 -0.00050 0.00000 0.03595 0.03594 0.51225 D24 2.59582 -0.00059 0.00000 0.03977 0.03981 2.63563 D25 2.56176 0.00001 0.00000 0.02953 0.02949 2.59125 D26 -1.60687 -0.00021 0.00000 0.03456 0.03453 -1.57234 D27 0.51264 -0.00031 0.00000 0.03838 0.03840 0.55103 D28 -0.68068 -0.00053 0.00000 -0.04139 -0.04140 -0.72208 D29 1.36448 0.00003 0.00000 -0.04959 -0.04965 1.31483 D30 -2.71609 -0.00006 0.00000 -0.04772 -0.04769 -2.76378 D31 -2.83653 -0.00030 0.00000 -0.04670 -0.04669 -2.88322 D32 -0.79137 0.00026 0.00000 -0.05490 -0.05494 -0.84631 D33 1.41124 0.00017 0.00000 -0.05303 -0.05298 1.35826 D34 1.39635 -0.00029 0.00000 -0.04866 -0.04868 1.34767 D35 -2.84167 0.00027 0.00000 -0.05687 -0.05694 -2.89860 D36 -0.63906 0.00018 0.00000 -0.05500 -0.05498 -0.69403 D37 0.69123 0.00046 0.00000 0.04369 0.04362 0.73484 D38 2.82250 0.00075 0.00000 0.03988 0.03975 2.86225 D39 -1.41876 0.00011 0.00000 0.04167 0.04177 -1.37700 D40 -1.35751 0.00030 0.00000 0.04952 0.04952 -1.30799 D41 0.77377 0.00059 0.00000 0.04572 0.04565 0.81942 D42 2.81569 -0.00004 0.00000 0.04750 0.04767 2.86336 D43 2.78700 0.00048 0.00000 0.03696 0.03686 2.82386 D44 -1.36491 0.00077 0.00000 0.03315 0.03299 -1.33192 D45 0.67702 0.00014 0.00000 0.03494 0.03500 0.71202 D46 -2.81013 0.00019 0.00000 0.02972 0.02955 -2.78058 D47 0.36948 0.00052 0.00000 0.02723 0.02706 0.39654 D48 1.58925 0.00029 0.00000 0.03344 0.03352 1.62278 D49 -1.51432 0.00061 0.00000 0.03094 0.03103 -1.48329 D50 -0.29979 0.00040 0.00000 0.01112 0.01120 -0.28859 D51 2.87982 0.00072 0.00000 0.00862 0.00870 2.88853 D52 2.01035 0.00015 0.00000 0.02607 0.02608 2.03643 D53 -2.32086 0.00033 0.00000 0.01986 0.01986 -2.30100 D54 -0.07280 0.00021 0.00000 0.01340 0.01339 -0.05941 D55 -1.16947 -0.00013 0.00000 0.02848 0.02850 -1.14097 D56 0.78250 0.00005 0.00000 0.02228 0.02228 0.80478 D57 3.03055 -0.00007 0.00000 0.01582 0.01581 3.04637 Item Value Threshold Converged? Maximum Force 0.002282 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.156118 0.001800 NO RMS Displacement 0.033871 0.001200 NO Predicted change in Energy=-1.822722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025584 -0.216808 -0.051438 2 6 0 -0.032377 0.076543 1.476457 3 6 0 1.433578 -0.060164 1.923764 4 6 0 2.310848 0.233780 0.701690 5 6 0 1.407123 -0.592870 -0.433696 6 6 0 2.006916 0.011988 -1.554187 7 6 0 3.140665 -0.484874 -2.308318 8 1 0 2.747181 -0.680726 -3.322915 9 1 0 3.883864 0.307377 -2.465044 10 1 0 3.588551 -1.393980 -1.916464 11 1 0 1.589804 0.967955 -1.862103 12 1 0 1.667287 -1.643685 -0.297158 13 1 0 2.346837 1.299591 0.478440 14 1 0 3.314660 -0.175268 0.764957 15 1 0 1.704850 0.609472 2.742388 16 1 0 1.637958 -1.084731 2.238587 17 1 0 -0.402191 1.087261 1.644751 18 1 0 -0.666669 -0.605898 2.040278 19 1 0 -0.696738 -1.022368 -0.345715 20 1 0 -0.322044 0.672881 -0.611331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555816 0.000000 3 C 2.460714 1.538765 0.000000 4 C 2.495826 2.472993 1.532799 0.000000 5 C 1.529769 2.483739 2.417042 1.670081 0.000000 6 C 2.538042 3.653449 3.525630 2.287039 1.407517 7 C 3.897499 4.970705 4.583126 3.203936 2.555589 8 H 4.313468 5.597621 5.444106 4.150198 3.186072 9 H 4.624289 5.561084 5.039903 3.536664 3.327321 10 H 4.233913 5.175468 4.601122 3.337192 2.756629 11 H 2.700305 3.817337 3.926095 2.762598 2.123650 12 H 2.227593 2.998959 2.737637 2.221879 1.091119 13 H 2.865068 2.855266 2.184476 1.089535 2.301404 14 H 3.438816 3.431078 2.212363 1.085800 2.291257 15 H 3.388599 2.214623 1.091855 2.161673 3.409073 16 H 2.960553 2.172423 1.091157 2.133848 2.726960 17 H 2.172438 1.089329 2.182769 2.996394 3.227445 18 H 2.222084 1.089012 2.173118 3.370829 3.228209 19 H 1.089024 2.229191 3.258008 3.423527 2.149056 20 H 1.092207 2.190521 3.169585 2.974719 2.150278 6 7 8 9 10 6 C 0.000000 7 C 1.449473 0.000000 8 H 2.038686 1.105710 0.000000 9 H 2.107095 1.097529 1.733303 0.000000 10 H 2.146989 1.086566 1.787384 1.811841 0.000000 11 H 1.087505 2.171403 2.488301 2.462238 3.094621 12 H 2.106353 2.749263 3.353902 3.663275 2.525026 13 H 2.430029 3.403013 4.304907 3.465694 3.812183 14 H 2.669024 3.093728 4.157910 3.315094 2.958090 15 H 4.348424 5.363655 6.288002 5.653027 5.409903 16 H 3.965358 4.826210 5.685411 5.395016 4.600532 17 H 4.146470 5.536262 6.141826 5.989065 5.896171 18 H 4.522170 5.781066 6.357972 6.468334 5.863768 19 H 3.136884 4.343543 4.565195 5.219357 4.579197 20 H 2.598040 4.026228 4.313360 4.610803 4.611728 11 12 13 14 15 11 H 0.000000 12 H 3.045606 0.000000 13 H 2.482181 3.118688 0.000000 14 H 3.344179 2.449118 1.787172 0.000000 15 H 4.619857 3.783778 2.452320 2.667872 0.000000 16 H 4.586011 2.596786 3.047231 2.410402 1.768789 17 H 4.034885 3.938505 2.993747 4.022810 2.423368 18 H 4.774647 3.462364 3.892486 4.202722 2.755755 19 H 3.389555 2.444792 3.915874 4.247644 4.238739 20 H 2.303619 3.069629 2.950133 3.979841 3.919152 16 17 18 19 20 16 H 0.000000 17 H 3.038487 0.000000 18 H 2.362185 1.758744 0.000000 19 H 3.483291 2.915347 2.422254 0.000000 20 H 3.879799 2.295221 2.963962 1.756364 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.806732 -1.282630 0.023141 2 6 0 -2.112772 -0.444705 -0.089572 3 6 0 -1.682395 1.013711 0.146215 4 6 0 -0.208480 1.123848 -0.259886 5 6 0 0.319231 -0.317449 0.398410 6 6 0 1.532777 -0.357941 -0.313468 7 6 0 2.817858 0.146269 0.128474 8 1 0 3.469743 -0.744618 0.191394 9 1 0 3.287350 0.758618 -0.652024 10 1 0 2.805890 0.649743 1.091281 11 1 0 1.487372 -0.786428 -1.311968 12 1 0 0.430752 -0.121058 1.465900 13 1 0 -0.088310 1.131253 -1.342749 14 1 0 0.315097 1.963960 0.186252 15 1 0 -2.274736 1.740047 -0.413887 16 1 0 -1.752399 1.260953 1.206683 17 1 0 -2.535522 -0.573838 -1.085186 18 1 0 -2.872864 -0.737912 0.633087 19 1 0 -0.858711 -2.076835 0.766451 20 1 0 -0.570586 -1.750505 -0.935110 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6456572 1.7143863 1.4390990 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 313.1477839857 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 -0.806732 -1.282630 0.023141 2 C 2 1.9255 1.100 -2.112772 -0.444705 -0.089572 3 C 3 1.9255 1.100 -1.682395 1.013711 0.146215 4 C 4 1.9255 1.100 -0.208480 1.123848 -0.259886 5 C 5 1.9255 1.100 0.319231 -0.317449 0.398410 6 C 6 1.9255 1.100 1.532777 -0.357941 -0.313468 7 C 7 1.9255 1.100 2.817858 0.146269 0.128474 8 H 8 1.4430 1.100 3.469743 -0.744618 0.191394 9 H 9 1.4430 1.100 3.287350 0.758618 -0.652024 10 H 10 1.4430 1.100 2.805890 0.649743 1.091281 11 H 11 1.4430 1.100 1.487372 -0.786428 -1.311968 12 H 12 1.4430 1.100 0.430752 -0.121058 1.465900 13 H 13 1.4430 1.100 -0.088310 1.131253 -1.342749 14 H 14 1.4430 1.100 0.315097 1.963960 0.186252 15 H 15 1.4430 1.100 -2.274736 1.740047 -0.413887 16 H 16 1.4430 1.100 -1.752399 1.260953 1.206683 17 H 17 1.4430 1.100 -2.535522 -0.573838 -1.085186 18 H 18 1.4430 1.100 -2.872864 -0.737912 0.633087 19 H 19 1.4430 1.100 -0.858711 -2.076835 0.766451 20 H 20 1.4430 1.100 -0.570586 -1.750505 -0.935110 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.42D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999988 0.001064 -0.001090 -0.004595 Ang= 0.55 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= 6255408. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1019 615. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 801 636. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.431723100 A.U. after 10 cycles NFock= 10 Conv=0.17D-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 -0.001647378 0.000097958 0.000485168 2 6 0.004016439 0.000302984 -0.001803360 3 6 -0.002280402 -0.001687386 0.000214972 4 6 -0.000588219 -0.001154818 -0.001968262 5 6 0.003283205 -0.000989186 0.003098838 6 6 -0.001548693 0.000067208 0.000314702 7 6 0.002690452 0.001093243 -0.001780412 8 1 -0.000186844 0.000248473 0.000835557 9 1 -0.001216064 -0.001186449 0.000369835 10 1 -0.000583039 -0.000164964 0.000796409 11 1 0.001385018 0.001578473 -0.000771968 12 1 -0.000222206 0.001714211 0.000194317 13 1 0.000352547 0.000135248 -0.000304771 14 1 0.000371982 0.000375368 -0.001672350 15 1 0.000049913 0.000458511 -0.000477364 16 1 -0.000248664 0.000224882 0.001571904 17 1 -0.000053084 0.000357685 0.001285112 18 1 -0.001382687 -0.000251761 -0.001528188 19 1 -0.000766908 -0.000370028 0.000625144 20 1 -0.001425369 -0.000849656 0.000514717 ------------------------------------------------------------------- Cartesian Forces: Max 0.004016439 RMS 0.001297188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003110945 RMS 0.000830572 Search for a local minimum. Step number 26 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 22 23 25 26 24 ITU= 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00013 0.00230 0.00278 0.00638 0.01354 Eigenvalues --- 0.01735 0.02488 0.02988 0.03868 0.04034 Eigenvalues --- 0.04208 0.04844 0.04998 0.05083 0.05218 Eigenvalues --- 0.05557 0.05712 0.05957 0.06686 0.07058 Eigenvalues --- 0.07368 0.07412 0.07743 0.08707 0.09327 Eigenvalues --- 0.10862 0.11283 0.13856 0.15274 0.15613 Eigenvalues --- 0.17781 0.17980 0.19995 0.23578 0.24899 Eigenvalues --- 0.26073 0.27478 0.28513 0.30051 0.30912 Eigenvalues --- 0.31476 0.31815 0.31867 0.31910 0.31941 Eigenvalues --- 0.31964 0.31995 0.32034 0.32137 0.32403 Eigenvalues --- 0.32917 0.34600 0.34766 0.79217 RFO step: Lambda=-5.88017101D-04 EMin=-1.25771160D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.107) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.10138373 RMS(Int)= 0.00476527 Iteration 2 RMS(Cart)= 0.00642772 RMS(Int)= 0.00088609 Iteration 3 RMS(Cart)= 0.00001513 RMS(Int)= 0.00088601 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94007 -0.00190 0.00000 -0.00903 -0.00952 2.93055 R2 2.89084 0.00213 0.00000 0.00603 0.00528 2.89613 R3 2.05796 0.00057 0.00000 0.00039 0.00039 2.05835 R4 2.06397 -0.00056 0.00000 0.00321 0.00321 2.06718 R5 2.90784 -0.00123 0.00000 -0.00870 -0.00824 2.89961 R6 2.05853 0.00055 0.00000 0.00329 0.00329 2.06182 R7 2.05793 0.00017 0.00000 0.00275 0.00275 2.06068 R8 2.89657 0.00178 0.00000 -0.01296 -0.01224 2.88433 R9 2.06331 -0.00007 0.00000 0.00285 0.00285 2.06616 R10 2.06199 0.00021 0.00000 0.00193 0.00193 2.06391 R11 3.15600 -0.00311 0.00000 0.00085 0.00091 3.15691 R12 2.05892 0.00019 0.00000 0.00205 0.00205 2.06098 R13 2.05186 0.00011 0.00000 0.00149 0.00149 2.05335 R14 2.65982 0.00114 0.00000 -0.00012 -0.00012 2.65970 R15 2.06192 -0.00168 0.00000 -0.00201 -0.00201 2.05991 R16 2.73911 0.00044 0.00000 0.00563 0.00563 2.74474 R17 2.05509 0.00108 0.00000 0.00148 0.00148 2.05656 R18 2.08949 -0.00075 0.00000 -0.00596 -0.00596 2.08353 R19 2.07403 -0.00173 0.00000 0.00251 0.00251 2.07654 R20 2.05331 0.00018 0.00000 0.00051 0.00051 2.05383 A1 1.87113 -0.00142 0.00000 0.01745 0.01254 1.88366 A2 1.98466 -0.00007 0.00000 -0.01403 -0.01268 1.97198 A3 1.92693 0.00002 0.00000 -0.00843 -0.00704 1.91989 A4 1.90479 0.00132 0.00000 -0.00125 0.00064 1.90544 A5 1.90325 0.00074 0.00000 -0.00695 -0.00565 1.89760 A6 1.87208 -0.00049 0.00000 0.01293 0.01208 1.88416 A7 1.83855 0.00112 0.00000 0.00127 -0.00242 1.83613 A8 1.90514 0.00024 0.00000 -0.00058 0.00037 1.90551 A9 1.97450 -0.00137 0.00000 -0.01417 -0.01293 1.96157 A10 1.94008 -0.00042 0.00000 -0.00136 -0.00013 1.93995 A11 1.92699 0.00042 0.00000 0.00467 0.00557 1.93257 A12 1.87939 -0.00000 0.00000 0.00971 0.00907 1.88846 A13 1.87177 -0.00023 0.00000 -0.00722 -0.00872 1.86305 A14 1.98248 0.00006 0.00000 0.00733 0.00815 1.99063 A15 1.92382 -0.00008 0.00000 -0.00319 -0.00323 1.92058 A16 1.91554 0.00003 0.00000 -0.00551 -0.00489 1.91065 A17 1.87853 0.00051 0.00000 0.00407 0.00438 1.88291 A18 1.88916 -0.00026 0.00000 0.00429 0.00405 1.89322 A19 1.70863 -0.00069 0.00000 0.01805 0.01605 1.72468 A20 1.94966 0.00054 0.00000 0.00171 0.00223 1.95189 A21 1.99371 0.00085 0.00000 0.01095 0.01160 2.00531 A22 1.94204 0.00009 0.00000 -0.01334 -0.01330 1.92874 A23 1.93201 -0.00032 0.00000 -0.00715 -0.00631 1.92570 A24 1.92829 -0.00047 0.00000 -0.00843 -0.00894 1.91935 A25 1.78773 0.00115 0.00000 0.01909 0.01599 1.80372 A26 2.08562 0.00094 0.00000 -0.00588 -0.00528 2.08034 A27 2.01395 -0.00050 0.00000 0.00952 0.01001 2.02396 A28 1.66886 -0.00163 0.00000 -0.02808 -0.02662 1.64224 A29 1.83651 -0.00009 0.00000 -0.00496 -0.00422 1.83229 A30 1.99530 -0.00007 0.00000 0.00419 0.00351 1.99882 A31 2.21453 -0.00234 0.00000 -0.00274 -0.00283 2.21171 A32 2.02607 0.00279 0.00000 0.00259 0.00251 2.02858 A33 2.04207 -0.00046 0.00000 -0.00056 -0.00065 2.04142 A34 1.83358 -0.00047 0.00000 0.01251 0.01256 1.84614 A35 1.93533 0.00026 0.00000 -0.00963 -0.00987 1.92546 A36 2.00599 -0.00132 0.00000 -0.02378 -0.02397 1.98202 A37 1.81090 0.00036 0.00000 0.01557 0.01558 1.82648 A38 1.90647 0.00070 0.00000 0.01242 0.01251 1.91898 A39 1.95663 0.00060 0.00000 -0.00115 -0.00154 1.95508 D1 0.05699 -0.00064 0.00000 -0.15693 -0.15733 -0.10034 D2 2.14163 -0.00039 0.00000 -0.15812 -0.15864 1.98299 D3 -2.04945 -0.00111 0.00000 -0.15539 -0.15526 -2.20471 D4 2.16397 -0.00002 0.00000 -0.15508 -0.15579 2.00818 D5 -2.03458 0.00023 0.00000 -0.15628 -0.15710 -2.19168 D6 0.05753 -0.00049 0.00000 -0.15354 -0.15372 -0.09619 D7 -2.01416 -0.00069 0.00000 -0.15423 -0.15399 -2.16815 D8 0.07048 -0.00044 0.00000 -0.15542 -0.15530 -0.08482 D9 2.16259 -0.00116 0.00000 -0.15269 -0.15193 2.01066 D10 -0.49183 -0.00015 0.00000 0.15280 0.15298 -0.33885 D11 -2.30486 0.00075 0.00000 0.17666 0.17688 -2.12797 D12 1.49295 0.00023 0.00000 0.16290 0.16261 1.65555 D13 -2.64870 0.00004 0.00000 0.15979 0.16024 -2.48845 D14 1.82147 0.00093 0.00000 0.18364 0.18414 2.00561 D15 -0.66392 0.00041 0.00000 0.16989 0.16987 -0.49405 D16 1.59457 -0.00053 0.00000 0.14890 0.14859 1.74316 D17 -0.21846 0.00036 0.00000 0.17276 0.17250 -0.04596 D18 -2.70384 -0.00016 0.00000 0.15900 0.15822 -2.54562 D19 0.45393 0.00017 0.00000 0.09940 0.09904 0.55298 D20 2.57353 0.00008 0.00000 0.09202 0.09186 2.66539 D21 -1.58628 -0.00026 0.00000 0.10037 0.10048 -1.48580 D22 -1.60734 -0.00055 0.00000 0.10005 0.10009 -1.50725 D23 0.51225 -0.00064 0.00000 0.09267 0.09290 0.60516 D24 2.63563 -0.00099 0.00000 0.10102 0.10152 2.73715 D25 2.59125 -0.00055 0.00000 0.08572 0.08509 2.67634 D26 -1.57234 -0.00064 0.00000 0.07833 0.07790 -1.49444 D27 0.55103 -0.00099 0.00000 0.08668 0.08652 0.63756 D28 -0.72208 -0.00003 0.00000 -0.00879 -0.00770 -0.72978 D29 1.31483 -0.00010 0.00000 -0.01400 -0.01366 1.30117 D30 -2.76378 0.00042 0.00000 -0.01509 -0.01441 -2.77820 D31 -2.88322 0.00002 0.00000 -0.00979 -0.00916 -2.89238 D32 -0.84631 -0.00005 0.00000 -0.01500 -0.01513 -0.86143 D33 1.35826 0.00047 0.00000 -0.01608 -0.01588 1.34238 D34 1.34767 0.00002 0.00000 -0.01423 -0.01382 1.33385 D35 -2.89860 -0.00005 0.00000 -0.01944 -0.01979 -2.91839 D36 -0.69403 0.00047 0.00000 -0.02052 -0.02054 -0.71457 D37 0.73484 -0.00001 0.00000 -0.08808 -0.08856 0.64629 D38 2.86225 0.00074 0.00000 -0.09846 -0.09881 2.76344 D39 -1.37700 0.00007 0.00000 -0.10523 -0.10527 -1.48226 D40 -1.30799 -0.00030 0.00000 -0.09445 -0.09437 -1.40236 D41 0.81942 0.00046 0.00000 -0.10483 -0.10463 0.71479 D42 2.86336 -0.00022 0.00000 -0.11161 -0.11108 2.75227 D43 2.82386 0.00047 0.00000 -0.06908 -0.06949 2.75436 D44 -1.33192 0.00123 0.00000 -0.07946 -0.07975 -1.41167 D45 0.71202 0.00055 0.00000 -0.08624 -0.08621 0.62581 D46 -2.78058 0.00006 0.00000 -0.05010 -0.05120 -2.83178 D47 0.39654 0.00060 0.00000 -0.02520 -0.02628 0.37026 D48 1.62278 -0.00055 0.00000 -0.05347 -0.05219 1.57059 D49 -1.48329 -0.00001 0.00000 -0.02857 -0.02727 -1.51056 D50 -0.28859 0.00042 0.00000 -0.03453 -0.03474 -0.32334 D51 2.88853 0.00095 0.00000 -0.00964 -0.00983 2.87870 D52 2.03643 0.00009 0.00000 0.00658 0.00654 2.04297 D53 -2.30100 0.00038 0.00000 0.02681 0.02665 -2.27435 D54 -0.05941 0.00031 0.00000 -0.00377 -0.00360 -0.06301 D55 -1.14097 -0.00039 0.00000 -0.01846 -0.01848 -1.15946 D56 0.80478 -0.00010 0.00000 0.00177 0.00163 0.80641 D57 3.04637 -0.00017 0.00000 -0.02882 -0.02862 3.01775 Item Value Threshold Converged? Maximum Force 0.003111 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.406873 0.001800 NO RMS Displacement 0.100704 0.001200 NO Predicted change in Energy=-1.622655D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041708 -0.299634 -0.032306 2 6 0 -0.012549 0.165608 1.446751 3 6 0 1.431302 -0.064215 1.912455 4 6 0 2.324975 0.142027 0.692424 5 6 0 1.392130 -0.649631 -0.445058 6 6 0 1.975128 0.020278 -1.536962 7 6 0 3.142388 -0.401072 -2.291670 8 1 0 2.786500 -0.578301 -3.320052 9 1 0 3.857006 0.428557 -2.383998 10 1 0 3.610739 -1.300711 -1.901141 11 1 0 1.533217 0.977902 -1.805365 12 1 0 1.671251 -1.699664 -0.357046 13 1 0 2.425207 1.197519 0.436792 14 1 0 3.306978 -0.317903 0.761736 15 1 0 1.752003 0.603946 2.716293 16 1 0 1.556272 -1.095636 2.249208 17 1 0 -0.278309 1.222704 1.495268 18 1 0 -0.712589 -0.390590 2.071015 19 1 0 -0.681870 -1.166094 -0.193122 20 1 0 -0.403550 0.510390 -0.672276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550778 0.000000 3 C 2.450975 1.534406 0.000000 4 C 2.514256 2.456335 1.526324 0.000000 5 C 1.532564 2.493327 2.429427 1.670565 0.000000 6 C 2.536526 3.588109 3.493046 2.259951 1.407452 7 C 3.905571 4.924484 4.551479 3.141327 2.556396 8 H 4.345767 5.577678 5.429547 4.102662 3.196083 9 H 4.610932 5.451352 4.958466 3.448709 3.316262 10 H 4.223158 5.146522 4.563155 3.234387 2.732455 11 H 2.693739 3.691270 3.862458 2.750367 2.125842 12 H 2.236016 3.093236 2.807651 2.218235 1.090057 13 H 2.923558 2.833286 2.181147 1.090623 2.292787 14 H 3.441589 3.423783 2.215102 1.086587 2.287584 15 H 3.404211 2.217548 1.093364 2.153535 3.419811 16 H 2.896975 2.166996 1.092176 2.132203 2.735860 17 H 2.169557 1.091071 2.180132 2.930787 3.171888 18 H 2.209596 1.090467 2.174380 3.378015 3.290527 19 H 1.089229 2.215988 3.180108 3.396540 2.152134 20 H 1.093906 2.182209 3.221442 3.072938 2.149824 6 7 8 9 10 6 C 0.000000 7 C 1.452451 0.000000 8 H 2.048421 1.102558 0.000000 9 H 2.103717 1.098858 1.742395 0.000000 10 H 2.133743 1.086838 1.792918 1.812228 0.000000 11 H 1.088287 2.174279 2.507341 2.456947 3.085019 12 H 2.107782 2.755604 3.358666 3.662702 2.510977 13 H 2.341831 3.242583 4.171084 3.255489 3.621128 14 H 2.678097 3.058969 4.123068 3.279539 2.854662 15 H 4.298911 5.293669 6.237416 5.520396 5.329476 16 H 3.969356 4.859810 5.726932 5.392879 4.635546 17 H 3.964622 5.355252 5.985314 5.725401 5.746992 18 H 4.517758 5.821853 6.429810 6.434232 5.941170 19 H 3.205156 4.428782 4.706674 5.286232 4.621898 20 H 2.577984 4.003358 4.286302 4.592279 4.572167 11 12 13 14 15 11 H 0.000000 12 H 3.047300 0.000000 13 H 2.423045 3.097143 0.000000 14 H 3.378660 2.415893 1.783147 0.000000 15 H 4.542368 3.841687 2.449828 2.662339 0.000000 16 H 4.554081 2.677803 3.049337 2.425369 1.773431 17 H 3.773028 3.971409 2.903447 3.970620 2.448659 18 H 4.684308 3.645799 3.877955 4.228051 2.734904 19 H 3.478887 2.418418 3.954413 4.188327 4.185866 20 H 2.292057 3.047705 3.115132 4.063309 4.017159 16 17 18 19 20 16 H 0.000000 17 H 3.051035 0.000000 18 H 2.382556 1.767145 0.000000 19 H 3.313490 2.952944 2.393463 0.000000 20 H 3.867207 2.285023 2.903948 1.765686 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.835632 -1.283673 0.094515 2 6 0 -2.085881 -0.415606 -0.202548 3 6 0 -1.666284 1.021952 0.131770 4 6 0 -0.174716 1.127198 -0.174518 5 6 0 0.319261 -0.341191 0.450469 6 6 0 1.500358 -0.383464 -0.313824 7 6 0 2.799320 0.144520 0.065046 8 1 0 3.474166 -0.726027 0.113684 9 1 0 3.207959 0.768170 -0.742149 10 1 0 2.795399 0.664451 1.019443 11 1 0 1.412801 -0.809832 -1.311277 12 1 0 0.474627 -0.157050 1.513567 13 1 0 0.017079 1.169817 -1.247297 14 1 0 0.338782 1.942974 0.326980 15 1 0 -2.208702 1.786759 -0.430632 16 1 0 -1.804027 1.213668 1.198129 17 1 0 -2.348220 -0.514009 -1.257030 18 1 0 -2.949581 -0.713863 0.392584 19 1 0 -0.989844 -1.985559 0.913047 20 1 0 -0.558998 -1.857914 -0.794503 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5888058 1.7417307 1.4583422 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 313.8920428958 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 -0.835632 -1.283673 0.094515 2 C 2 1.9255 1.100 -2.085881 -0.415606 -0.202548 3 C 3 1.9255 1.100 -1.666284 1.021952 0.131770 4 C 4 1.9255 1.100 -0.174716 1.127198 -0.174518 5 C 5 1.9255 1.100 0.319261 -0.341191 0.450469 6 C 6 1.9255 1.100 1.500358 -0.383464 -0.313824 7 C 7 1.9255 1.100 2.799320 0.144520 0.065046 8 H 8 1.4430 1.100 3.474166 -0.726027 0.113684 9 H 9 1.4430 1.100 3.207959 0.768170 -0.742149 10 H 10 1.4430 1.100 2.795399 0.664451 1.019443 11 H 11 1.4430 1.100 1.412801 -0.809832 -1.311277 12 H 12 1.4430 1.100 0.474627 -0.157050 1.513567 13 H 13 1.4430 1.100 0.017079 1.169817 -1.247297 14 H 14 1.4430 1.100 0.338782 1.942974 0.326980 15 H 15 1.4430 1.100 -2.208702 1.786759 -0.430632 16 H 16 1.4430 1.100 -1.804027 1.213668 1.198129 17 H 17 1.4430 1.100 -2.348220 -0.514009 -1.257030 18 H 18 1.4430 1.100 -2.949581 -0.713863 0.392584 19 H 19 1.4430 1.100 -0.989844 -1.985559 0.913047 20 H 20 1.4430 1.100 -0.558998 -1.857914 -0.794503 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.94D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999987 -0.001120 0.002250 0.004411 Ang= -0.58 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= 6074787. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 360. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1248 953. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 6.25D-15 for 1376 1354. Error on total polarization charges = 0.00951 SCF Done: E(RB3LYP) = -274.431861362 A.U. after 10 cycles NFock= 10 Conv=0.40D-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 -0.002200626 0.002617765 -0.002011399 2 6 0.002728638 -0.001251718 0.000332014 3 6 -0.002654354 -0.001069453 0.001477122 4 6 0.002277164 0.001302232 -0.005131367 5 6 0.002714790 -0.002637965 0.003125494 6 6 -0.000470995 0.000977618 0.000237834 7 6 0.002293880 0.001613880 0.002152210 8 1 -0.000181531 -0.000030963 -0.000015085 9 1 -0.001616931 -0.002138424 -0.000417934 10 1 0.000240968 -0.000654083 -0.001308821 11 1 0.000810434 0.000726711 -0.001059384 12 1 -0.000621509 0.001133719 -0.000044507 13 1 0.000955505 0.000783032 0.002539204 14 1 -0.000383190 0.000090166 -0.001725597 15 1 -0.001002731 -0.000288321 -0.000734844 16 1 0.000147025 0.000667493 0.001390261 17 1 0.000422177 -0.000490565 0.001808005 18 1 -0.000885873 0.001402191 -0.000960173 19 1 -0.000181974 0.000151645 -0.000414288 20 1 -0.002390868 -0.002904961 0.000761254 ------------------------------------------------------------------- Cartesian Forces: Max 0.005131367 RMS 0.001619213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003412862 RMS 0.000953765 Search for a local minimum. Step number 27 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 22 23 24 26 27 DE= -1.38D-04 DEPred=-1.62D-04 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 7.99D-01 DXNew= 1.7965D-01 2.3966D+00 Trust test= 8.52D-01 RLast= 7.99D-01 DXMaxT set to 1.80D-01 ITU= 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 1 -1 1 1 0 Eigenvalues --- -0.00036 0.00235 0.00300 0.01303 0.01680 Eigenvalues --- 0.01773 0.02480 0.02949 0.03980 0.04057 Eigenvalues --- 0.04354 0.04833 0.05085 0.05164 0.05379 Eigenvalues --- 0.05535 0.05739 0.06225 0.06498 0.07016 Eigenvalues --- 0.07355 0.07496 0.07797 0.09329 0.10183 Eigenvalues --- 0.11015 0.11225 0.14871 0.15288 0.15534 Eigenvalues --- 0.17434 0.17924 0.20305 0.23248 0.24177 Eigenvalues --- 0.26310 0.28071 0.29053 0.30125 0.30951 Eigenvalues --- 0.31554 0.31826 0.31905 0.31936 0.31942 Eigenvalues --- 0.31992 0.32034 0.32111 0.32172 0.32414 Eigenvalues --- 0.33052 0.34621 0.35162 0.63480 Use linear search instead of GDIIS. RFO step: Lambda=-4.06440233D-04 EMin=-3.56002783D-04 Quartic linear search produced a step of -0.32726. Iteration 1 RMS(Cart)= 0.02689908 RMS(Int)= 0.00043329 Iteration 2 RMS(Cart)= 0.00045864 RMS(Int)= 0.00024384 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93055 0.00094 0.00312 -0.00556 -0.00232 2.92822 R2 2.89613 0.00330 -0.00173 0.00885 0.00729 2.90342 R3 2.05835 0.00005 -0.00013 -0.00068 -0.00081 2.05754 R4 2.06718 -0.00180 -0.00105 -0.00316 -0.00421 2.06297 R5 2.89961 -0.00130 0.00270 0.00065 0.00324 2.90284 R6 2.06182 -0.00050 -0.00108 -0.00097 -0.00205 2.05977 R7 2.06068 -0.00069 -0.00090 -0.00103 -0.00193 2.05875 R8 2.88433 0.00341 0.00400 0.00368 0.00754 2.89188 R9 2.06616 -0.00102 -0.00093 -0.00196 -0.00290 2.06326 R10 2.06391 -0.00018 -0.00063 -0.00121 -0.00184 2.06208 R11 3.15691 -0.00057 -0.00030 0.02511 0.02476 3.18167 R12 2.06098 0.00025 -0.00067 -0.00094 -0.00161 2.05936 R13 2.05335 -0.00050 -0.00049 -0.00118 -0.00167 2.05168 R14 2.65970 0.00103 0.00004 -0.00355 -0.00351 2.65619 R15 2.05991 -0.00126 0.00066 -0.00047 0.00019 2.06010 R16 2.74474 0.00074 -0.00184 0.00118 -0.00066 2.74408 R17 2.05656 0.00057 -0.00048 -0.00015 -0.00063 2.05593 R18 2.08353 0.00007 0.00195 0.00200 0.00394 2.08748 R19 2.07654 -0.00262 -0.00082 -0.00399 -0.00481 2.07173 R20 2.05383 0.00017 -0.00017 0.00026 0.00009 2.05392 A1 1.88366 -0.00172 -0.00410 -0.00253 -0.00534 1.87832 A2 1.97198 0.00032 0.00415 -0.00134 0.00246 1.97445 A3 1.91989 0.00074 0.00230 -0.00115 0.00076 1.92065 A4 1.90544 0.00066 -0.00021 -0.00325 -0.00399 1.90145 A5 1.89760 0.00137 0.00185 0.00812 0.00967 1.90727 A6 1.88416 -0.00129 -0.00395 0.00059 -0.00314 1.88103 A7 1.83613 0.00075 0.00079 0.00187 0.00368 1.83981 A8 1.90551 0.00089 -0.00012 0.00274 0.00239 1.90789 A9 1.96157 -0.00078 0.00423 -0.00033 0.00350 1.96508 A10 1.93995 -0.00064 0.00004 -0.00971 -0.01003 1.92991 A11 1.93257 0.00029 -0.00182 0.00599 0.00392 1.93649 A12 1.88846 -0.00049 -0.00297 -0.00077 -0.00356 1.88490 A13 1.86305 0.00079 0.00285 0.00310 0.00641 1.86947 A14 1.99063 -0.00043 -0.00267 -0.00596 -0.00886 1.98177 A15 1.92058 -0.00038 0.00106 0.00005 0.00109 1.92167 A16 1.91065 -0.00002 0.00160 0.00255 0.00397 1.91462 A17 1.88291 0.00023 -0.00143 0.00084 -0.00067 1.88223 A18 1.89322 -0.00016 -0.00133 -0.00020 -0.00147 1.89175 A19 1.72468 -0.00159 -0.00525 -0.00625 -0.01099 1.71369 A20 1.95189 -0.00030 -0.00073 0.00049 -0.00034 1.95155 A21 2.00531 0.00092 -0.00380 0.00848 0.00432 2.00963 A22 1.92874 0.00201 0.00435 0.01849 0.02286 1.95159 A23 1.92570 -0.00037 0.00206 -0.01785 -0.01599 1.90971 A24 1.91935 -0.00061 0.00292 -0.00304 0.00010 1.91945 A25 1.80372 0.00137 -0.00523 0.01821 0.01385 1.81758 A26 2.08034 0.00102 0.00173 0.01040 0.01200 2.09234 A27 2.02396 -0.00061 -0.00328 -0.00320 -0.00663 2.01733 A28 1.64224 -0.00147 0.00871 -0.02941 -0.02108 1.62116 A29 1.83229 0.00014 0.00138 -0.01566 -0.01445 1.81784 A30 1.99882 -0.00044 -0.00115 0.00922 0.00799 2.00680 A31 2.21171 -0.00199 0.00092 0.00018 0.00107 2.21277 A32 2.02858 0.00241 -0.00082 -0.00082 -0.00168 2.02690 A33 2.04142 -0.00042 0.00021 0.00128 0.00146 2.04288 A34 1.84614 -0.00088 -0.00411 -0.00518 -0.00926 1.83688 A35 1.92546 0.00060 0.00323 0.00653 0.00970 1.93516 A36 1.98202 0.00162 0.00784 0.01114 0.01894 2.00096 A37 1.82648 -0.00033 -0.00510 -0.00060 -0.00567 1.82081 A38 1.91898 -0.00079 -0.00409 -0.01061 -0.01467 1.90431 A39 1.95508 -0.00042 0.00051 -0.00271 -0.00231 1.95277 D1 -0.10034 -0.00009 0.05149 -0.08683 -0.03517 -0.13551 D2 1.98299 0.00003 0.05192 -0.09580 -0.04371 1.93927 D3 -2.20471 -0.00049 0.05081 -0.09513 -0.04432 -2.24904 D4 2.00818 -0.00024 0.05099 -0.09349 -0.04229 1.96589 D5 -2.19168 -0.00012 0.05141 -0.10247 -0.05083 -2.24250 D6 -0.09619 -0.00065 0.05031 -0.10179 -0.05144 -0.14763 D7 -2.16815 -0.00115 0.05040 -0.09447 -0.04410 -2.21225 D8 -0.08482 -0.00103 0.05082 -0.10344 -0.05264 -0.13746 D9 2.01066 -0.00155 0.04972 -0.10277 -0.05325 1.95741 D10 -0.33885 -0.00075 -0.05007 0.08573 0.03571 -0.30314 D11 -2.12797 -0.00022 -0.05789 0.10591 0.04795 -2.08002 D12 1.65555 0.00000 -0.05322 0.07690 0.02384 1.67940 D13 -2.48845 -0.00047 -0.05244 0.09096 0.03844 -2.45001 D14 2.00561 0.00007 -0.06026 0.11114 0.05069 2.05630 D15 -0.49405 0.00029 -0.05559 0.08213 0.02658 -0.46747 D16 1.74316 -0.00008 -0.04863 0.08747 0.03897 1.78213 D17 -0.04596 0.00046 -0.05645 0.10765 0.05122 0.00526 D18 -2.54562 0.00068 -0.05178 0.07863 0.02711 -2.51851 D19 0.55298 0.00043 -0.03241 0.05595 0.02368 0.57666 D20 2.66539 0.00070 -0.03006 0.05765 0.02763 2.69302 D21 -1.48580 -0.00009 -0.03288 0.05319 0.02028 -1.46552 D22 -1.50725 -0.00074 -0.03276 0.05659 0.02386 -1.48339 D23 0.60516 -0.00047 -0.03040 0.05829 0.02782 0.63298 D24 2.73715 -0.00126 -0.03323 0.05383 0.02047 2.75762 D25 2.67634 0.00011 -0.02785 0.06001 0.03238 2.70872 D26 -1.49444 0.00038 -0.02550 0.06171 0.03633 -1.45810 D27 0.63756 -0.00041 -0.02832 0.05725 0.02898 0.66654 D28 -0.72978 -0.00035 0.00252 0.00400 0.00621 -0.72356 D29 1.30117 0.00100 0.00447 0.02197 0.02636 1.32753 D30 -2.77820 0.00066 0.00472 0.02528 0.02983 -2.74837 D31 -2.89238 -0.00032 0.00300 0.00778 0.01059 -2.88179 D32 -0.86143 0.00103 0.00495 0.02575 0.03074 -0.83070 D33 1.34238 0.00070 0.00520 0.02906 0.03421 1.37659 D34 1.33385 -0.00025 0.00452 0.00613 0.01054 1.34439 D35 -2.91839 0.00110 0.00648 0.02410 0.03069 -2.88770 D36 -0.71457 0.00076 0.00672 0.02741 0.03416 -0.68041 D37 0.64629 0.00019 0.02898 -0.05498 -0.02592 0.62037 D38 2.76344 0.00111 0.03234 -0.04932 -0.01705 2.74639 D39 -1.48226 0.00019 0.03445 -0.05281 -0.01830 -1.50057 D40 -1.40236 0.00058 0.03088 -0.05920 -0.02834 -1.43070 D41 0.71479 0.00150 0.03424 -0.05354 -0.01947 0.69532 D42 2.75227 0.00058 0.03635 -0.05703 -0.02072 2.73155 D43 2.75436 0.00026 0.02274 -0.05575 -0.03282 2.72155 D44 -1.41167 0.00118 0.02610 -0.05010 -0.02395 -1.43562 D45 0.62581 0.00025 0.02821 -0.05359 -0.02520 0.60061 D46 -2.83178 0.00085 0.01675 -0.02836 -0.01142 -2.84320 D47 0.37026 0.00077 0.00860 -0.04135 -0.03256 0.33770 D48 1.57059 -0.00012 0.01708 -0.03444 -0.01771 1.55288 D49 -1.51056 -0.00020 0.00893 -0.04743 -0.03885 -1.54941 D50 -0.32334 0.00056 0.01137 -0.00410 0.00743 -0.31591 D51 2.87870 0.00048 0.00322 -0.01710 -0.01371 2.86499 D52 2.04297 0.00005 -0.00214 -0.01957 -0.02172 2.02125 D53 -2.27435 -0.00053 -0.00872 -0.01995 -0.02872 -2.30307 D54 -0.06301 0.00067 0.00118 -0.00947 -0.00825 -0.07126 D55 -1.15946 0.00021 0.00605 -0.00656 -0.00051 -1.15997 D56 0.80641 -0.00036 -0.00053 -0.00693 -0.00751 0.79890 D57 3.01775 0.00084 0.00937 0.00354 0.01296 3.03071 Item Value Threshold Converged? Maximum Force 0.003413 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.100536 0.001800 NO RMS Displacement 0.026858 0.001200 NO Predicted change in Energy=-2.958747D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058575 -0.317965 -0.029634 2 6 0 -0.010331 0.181084 1.436560 3 6 0 1.432216 -0.064200 1.904058 4 6 0 2.338960 0.127493 0.686301 5 6 0 1.378976 -0.656498 -0.453229 6 6 0 1.971875 0.028035 -1.528207 7 6 0 3.149373 -0.378390 -2.274479 8 1 0 2.791735 -0.563681 -3.303072 9 1 0 3.853307 0.455650 -2.378182 10 1 0 3.636100 -1.275175 -1.900052 11 1 0 1.515903 0.977156 -1.801885 12 1 0 1.661548 -1.705558 -0.363411 13 1 0 2.475306 1.181381 0.444795 14 1 0 3.303643 -0.366920 0.747083 15 1 0 1.749625 0.602983 2.707930 16 1 0 1.545519 -1.094063 2.246507 17 1 0 -0.245995 1.244954 1.463211 18 1 0 -0.721457 -0.337389 2.078727 19 1 0 -0.682805 -1.200372 -0.160721 20 1 0 -0.450400 0.466952 -0.679356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549549 0.000000 3 C 2.454795 1.536119 0.000000 4 C 2.541490 2.466765 1.530315 0.000000 5 C 1.536421 2.490586 2.431143 1.683669 0.000000 6 C 2.547188 3.569651 3.475656 2.246929 1.405593 7 C 3.915853 4.905971 4.528522 3.111094 2.555112 8 H 4.347417 5.556110 5.404810 4.074043 3.182154 9 H 4.627848 5.436482 4.946666 3.433947 3.326354 10 H 4.250333 5.152681 4.560133 3.215474 2.751484 11 H 2.701331 3.667512 3.850382 2.755072 2.122839 12 H 2.235093 3.097497 2.808570 2.218301 1.090156 13 H 2.982227 2.857024 2.183795 1.089769 2.320816 14 H 3.451115 3.429010 2.220917 1.085703 2.286689 15 H 3.407637 2.211748 1.091830 2.158794 3.422952 16 H 2.890721 2.168568 1.091205 2.134477 2.740032 17 H 2.169431 1.089985 2.173619 2.921353 3.150999 18 H 2.210198 1.089446 2.177945 3.394277 3.305216 19 H 1.088801 2.216291 3.166624 3.407599 2.152278 20 H 1.091678 2.180019 3.240431 3.124225 2.158678 6 7 8 9 10 6 C 0.000000 7 C 1.452103 0.000000 8 H 2.042656 1.104645 0.000000 9 H 2.108340 1.096312 1.738216 0.000000 10 H 2.146222 1.086887 1.785397 1.808741 0.000000 11 H 1.087953 2.174644 2.501098 2.463239 3.094813 12 H 2.111491 2.761735 3.350046 3.678849 2.538769 13 H 2.340168 3.206509 4.146309 3.224092 3.588930 14 H 2.665809 3.025519 4.087116 3.278114 2.818293 15 H 4.280750 5.267522 6.211220 5.505972 5.321632 16 H 3.960978 4.850139 5.712459 5.395854 4.647287 17 H 3.917707 5.304158 5.934342 5.673057 5.721298 18 H 4.516364 5.825410 6.430978 6.435947 5.974815 19 H 3.228982 4.453000 4.727808 5.313742 4.656587 20 H 2.603961 4.027081 4.296223 4.626881 4.607015 11 12 13 14 15 11 H 0.000000 12 H 3.047519 0.000000 13 H 2.451476 3.106416 0.000000 14 H 3.391134 2.391991 1.781785 0.000000 15 H 4.531343 3.843209 2.446005 2.683395 0.000000 16 H 4.547560 2.683106 3.047674 2.422397 1.770463 17 H 3.719792 3.959898 2.906319 3.963699 2.438022 18 H 4.668292 3.676225 3.898165 4.239761 2.717801 19 H 3.502765 2.406716 4.001632 4.172591 4.171086 20 H 2.320932 3.046300 3.214635 4.101574 4.041327 16 17 18 19 20 16 H 0.000000 17 H 3.048619 0.000000 18 H 2.395806 1.763160 0.000000 19 H 3.281993 2.967756 2.400283 0.000000 20 H 3.870548 2.288595 2.885734 1.761524 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855733 -1.291051 0.106491 2 6 0 -2.079661 -0.400425 -0.225003 3 6 0 -1.651143 1.031180 0.130722 4 6 0 -0.151678 1.136805 -0.156178 5 6 0 0.315642 -0.360338 0.456125 6 6 0 1.488776 -0.390140 -0.317543 7 6 0 2.788389 0.141226 0.052942 8 1 0 3.456227 -0.736940 0.108263 9 1 0 3.207038 0.749764 -0.757191 10 1 0 2.809322 0.664704 1.005231 11 1 0 1.397704 -0.827875 -1.309377 12 1 0 0.470027 -0.177001 1.519607 13 1 0 0.051590 1.219162 -1.223650 14 1 0 0.366577 1.924580 0.381943 15 1 0 -2.188070 1.799166 -0.429634 16 1 0 -1.801453 1.213931 1.195962 17 1 0 -2.305687 -0.479587 -1.288354 18 1 0 -2.970722 -0.689882 0.330979 19 1 0 -1.032110 -1.966496 0.942046 20 1 0 -0.587995 -1.897072 -0.761159 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5241213 1.7522734 1.4625788 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 313.7543224968 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 -0.855733 -1.291051 0.106491 2 C 2 1.9255 1.100 -2.079661 -0.400425 -0.225003 3 C 3 1.9255 1.100 -1.651143 1.031180 0.130722 4 C 4 1.9255 1.100 -0.151678 1.136805 -0.156178 5 C 5 1.9255 1.100 0.315642 -0.360338 0.456125 6 C 6 1.9255 1.100 1.488776 -0.390140 -0.317543 7 C 7 1.9255 1.100 2.788389 0.141226 0.052942 8 H 8 1.4430 1.100 3.456227 -0.736940 0.108263 9 H 9 1.4430 1.100 3.207038 0.749764 -0.757191 10 H 10 1.4430 1.100 2.809322 0.664704 1.005231 11 H 11 1.4430 1.100 1.397704 -0.827875 -1.309377 12 H 12 1.4430 1.100 0.470027 -0.177001 1.519607 13 H 13 1.4430 1.100 0.051590 1.219162 -1.223650 14 H 14 1.4430 1.100 0.366577 1.924580 0.381943 15 H 15 1.4430 1.100 -2.188070 1.799166 -0.429634 16 H 16 1.4430 1.100 -1.801453 1.213931 1.195962 17 H 17 1.4430 1.100 -2.305687 -0.479587 -1.288354 18 H 18 1.4430 1.100 -2.970722 -0.689882 0.330979 19 H 19 1.4430 1.100 -1.032110 -1.966496 0.942046 20 H 20 1.4430 1.100 -0.587995 -1.897072 -0.761159 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.26D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001951 0.000640 0.003397 Ang= -0.45 deg. ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6126123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1103 690. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 372. Iteration 1 A^-1*A deviation from orthogonality is 7.34D-14 for 1383 1360. Error on total polarization charges = 0.00947 SCF Done: E(RB3LYP) = -274.432191837 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 0.001168552 0.002069333 -0.001650930 2 6 0.004233014 -0.001043777 0.000360034 3 6 -0.002941182 -0.001135254 0.000335178 4 6 -0.001188868 -0.000174253 -0.003500069 5 6 0.001788502 -0.002108469 0.003780071 6 6 -0.002054345 -0.000235377 0.000932464 7 6 0.002544843 0.000703443 -0.001620130 8 1 -0.000172639 0.000295669 0.000772184 9 1 -0.000965954 -0.000989959 0.000057927 10 1 -0.000710105 -0.000357873 0.000434313 11 1 0.001502652 0.001407189 -0.000607981 12 1 -0.000319673 0.001461048 -0.000576574 13 1 0.000292247 0.000844365 0.001068301 14 1 -0.000048531 0.000034113 -0.001195843 15 1 -0.000175427 0.000372149 -0.000327062 16 1 0.000134288 -0.000025109 0.001263898 17 1 -0.000056110 0.000361840 0.001276978 18 1 -0.000934750 0.000672975 -0.000572595 19 1 -0.000155788 -0.000285415 0.000079921 20 1 -0.001940727 -0.001866637 -0.000310086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004233014 RMS 0.001382648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002721639 RMS 0.000697343 Search for a local minimum. Step number 28 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 22 27 24 28 DE= -1.80D-04 DEPred=-2.96D-04 R= 6.09D-01 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 3.0214D-01 1.0343D+00 Trust test= 6.09D-01 RLast= 3.45D-01 DXMaxT set to 3.02D-01 ITU= 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02109 0.00013 0.00300 0.00399 0.01326 Eigenvalues --- 0.01813 0.02288 0.02905 0.03011 0.04257 Eigenvalues --- 0.04362 0.04637 0.04968 0.05076 0.05146 Eigenvalues --- 0.05473 0.05682 0.05979 0.06783 0.06957 Eigenvalues --- 0.07304 0.07540 0.08207 0.09375 0.09741 Eigenvalues --- 0.10680 0.11351 0.13337 0.15287 0.15862 Eigenvalues --- 0.16426 0.18018 0.19916 0.20698 0.24179 Eigenvalues --- 0.26358 0.28120 0.28784 0.30733 0.31274 Eigenvalues --- 0.31667 0.31788 0.31871 0.31917 0.31943 Eigenvalues --- 0.31987 0.32037 0.32084 0.32343 0.32770 Eigenvalues --- 0.33148 0.34646 0.36167 0.41790 RFO step: Lambda=-2.16608725D-02 EMin=-2.10910492D-02 I= 1 Eig= -2.11D-02 Dot1= 2.10D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.10D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -9.26D-05. Quartic linear search produced a step of 1.79276. Maximum step size ( 0.302) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11580186 RMS(Int)= 0.00657663 Iteration 2 RMS(Cart)= 0.00781985 RMS(Int)= 0.00161970 Iteration 3 RMS(Cart)= 0.00005189 RMS(Int)= 0.00161878 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00161878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92822 0.00082 -0.00419 0.01080 0.00560 2.93382 R2 2.90342 -0.00010 0.00519 -0.06295 -0.05705 2.84636 R3 2.05754 0.00032 -0.00041 0.00167 0.00125 2.05879 R4 2.06297 -0.00046 0.00120 0.00518 0.00638 2.06936 R5 2.90284 -0.00242 -0.00715 -0.01664 -0.02467 2.87817 R6 2.05977 0.00039 0.00105 0.01033 0.01139 2.07116 R7 2.05875 -0.00004 0.00140 0.00595 0.00735 2.06611 R8 2.89188 0.00152 -0.00792 -0.00391 -0.01243 2.87945 R9 2.06326 -0.00007 0.00138 0.00899 0.01037 2.07363 R10 2.06208 0.00043 0.00085 0.00708 0.00793 2.07001 R11 3.18167 -0.00230 0.00418 -0.11487 -0.10900 3.07268 R12 2.05936 0.00062 0.00164 0.02014 0.02177 2.08114 R13 2.05168 -0.00013 0.00063 0.00513 0.00576 2.05744 R14 2.65619 0.00050 0.00062 -0.02976 -0.02915 2.62704 R15 2.06010 -0.00154 -0.00113 -0.03253 -0.03367 2.02643 R16 2.74408 0.00086 0.00474 0.06583 0.07057 2.81464 R17 2.05593 0.00075 0.00092 0.01491 0.01583 2.07177 R18 2.08748 -0.00072 -0.00428 -0.01791 -0.02219 2.06529 R19 2.07173 -0.00137 0.00165 -0.03944 -0.03780 2.03393 R20 2.05392 0.00013 0.00025 0.00086 0.00111 2.05503 A1 1.87832 -0.00097 0.00311 -0.02266 -0.02383 1.85450 A2 1.97445 0.00008 -0.00532 -0.01714 -0.02069 1.95376 A3 1.92065 0.00067 -0.00178 0.04410 0.04323 1.96388 A4 1.90145 0.00044 -0.00105 0.03838 0.03873 1.94018 A5 1.90727 0.00069 0.00049 0.03504 0.03625 1.94352 A6 1.88103 -0.00086 0.00463 -0.07457 -0.07059 1.81043 A7 1.83981 0.00056 -0.00751 -0.01820 -0.03110 1.80870 A8 1.90789 0.00038 0.00344 0.06234 0.06588 1.97378 A9 1.96508 -0.00047 -0.00443 -0.02872 -0.02974 1.93534 A10 1.92991 -0.00025 -0.00180 0.04564 0.04497 1.97488 A11 1.93649 0.00015 0.00684 0.02837 0.03590 1.97239 A12 1.88490 -0.00035 0.00324 -0.08389 -0.08095 1.80394 A13 1.86947 -0.00040 -0.01062 -0.04582 -0.06132 1.80814 A14 1.98177 -0.00004 0.00575 0.02192 0.02530 2.00707 A15 1.92167 0.00017 -0.00020 0.05725 0.05876 1.98043 A16 1.91462 0.00016 -0.00119 -0.04940 -0.04769 1.86693 A17 1.88223 0.00039 0.00561 0.04516 0.05214 1.93438 A18 1.89175 -0.00024 0.00070 -0.02739 -0.02770 1.86405 A19 1.71369 -0.00013 0.00337 -0.01713 -0.01764 1.69605 A20 1.95155 -0.00019 -0.00015 0.02747 0.02759 1.97914 A21 2.00963 0.00030 0.00946 0.00085 0.01155 2.02118 A22 1.95159 0.00078 0.00108 0.05499 0.05723 2.00882 A23 1.90971 -0.00058 -0.00558 0.00431 -0.00028 1.90943 A24 1.91945 -0.00015 -0.00713 -0.06035 -0.06777 1.85168 A25 1.81758 0.00055 0.00743 0.00752 0.01247 1.83005 A26 2.09234 0.00062 0.00008 0.00906 0.00790 2.10024 A27 2.01733 -0.00009 0.00772 0.02580 0.03113 2.04845 A28 1.62116 -0.00100 -0.01775 -0.11119 -0.12792 1.49323 A29 1.81784 0.00031 -0.00289 0.08243 0.07680 1.89464 A30 2.00680 -0.00046 -0.00052 -0.02402 -0.02176 1.98504 A31 2.21277 -0.00212 -0.00018 -0.05895 -0.06049 2.15228 A32 2.02690 0.00272 0.00071 0.06594 0.06504 2.09195 A33 2.04288 -0.00061 -0.00088 -0.00973 -0.01177 2.03112 A34 1.83688 -0.00054 0.01032 -0.03553 -0.02798 1.80890 A35 1.93516 0.00035 -0.00862 0.04421 0.03458 1.96973 A36 2.00096 -0.00108 -0.00981 -0.12727 -0.13977 1.86119 A37 1.82081 0.00019 0.00693 0.08382 0.08969 1.91050 A38 1.90431 0.00052 0.00829 0.01172 0.01443 1.91874 A39 1.95277 0.00062 -0.00380 0.03817 0.03330 1.98607 D1 -0.13551 -0.00021 -0.12454 0.00350 -0.12123 -0.25675 D2 1.93927 -0.00000 -0.12906 0.07876 -0.05101 1.88827 D3 -2.24904 -0.00049 -0.12548 -0.00295 -0.12892 -2.37796 D4 1.96589 -0.00026 -0.12703 0.02547 -0.10159 1.86431 D5 -2.24250 -0.00006 -0.13154 0.10073 -0.03136 -2.27386 D6 -0.14763 -0.00055 -0.12796 0.01902 -0.10928 -0.25691 D7 -2.21225 -0.00084 -0.12598 -0.05022 -0.17571 -2.38796 D8 -0.13746 -0.00063 -0.13049 0.02504 -0.10548 -0.24294 D9 1.95741 -0.00112 -0.12691 -0.05667 -0.18340 1.77402 D10 -0.30314 -0.00047 0.10935 -0.07504 0.03470 -0.26844 D11 -2.08002 0.00015 0.12609 0.05165 0.17842 -1.90160 D12 1.67940 0.00021 0.11423 0.04192 0.15582 1.83521 D13 -2.45001 -0.00024 0.11453 -0.06333 0.05186 -2.39815 D14 2.05630 0.00038 0.13127 0.06336 0.19558 2.25187 D15 -0.46747 0.00044 0.11941 0.05363 0.17298 -0.29450 D16 1.78213 0.00015 0.10929 -0.01560 0.09351 1.87565 D17 0.00526 0.00077 0.12603 0.11109 0.23723 0.24249 D18 -2.51851 0.00083 0.11417 0.10136 0.21463 -2.30388 D19 0.57666 0.00012 0.09276 0.05564 0.14618 0.72283 D20 2.69302 0.00002 0.08746 -0.02469 0.06072 2.75375 D21 -1.46552 -0.00020 0.09222 -0.00256 0.08943 -1.37609 D22 -1.48339 -0.00052 0.09391 -0.03118 0.06193 -1.42146 D23 0.63298 -0.00062 0.08862 -0.11151 -0.02352 0.60946 D24 2.75762 -0.00084 0.09338 -0.08938 0.00518 2.76280 D25 2.70872 -0.00001 0.08659 0.02554 0.11030 2.81901 D26 -1.45810 -0.00011 0.08130 -0.05479 0.02484 -1.43326 D27 0.66654 -0.00033 0.08606 -0.03266 0.05354 0.72009 D28 -0.72356 -0.00042 -0.02514 -0.10177 -0.12624 -0.84980 D29 1.32753 0.00033 -0.02219 -0.03795 -0.05935 1.26818 D30 -2.74837 0.00021 -0.02425 -0.09699 -0.11981 -2.86818 D31 -2.88179 -0.00021 -0.02468 -0.06944 -0.09545 -2.97724 D32 -0.83070 0.00054 -0.02173 -0.00562 -0.02857 -0.85927 D33 1.37659 0.00042 -0.02379 -0.06467 -0.08903 1.28756 D34 1.34439 -0.00023 -0.02808 -0.03527 -0.06424 1.28015 D35 -2.88770 0.00052 -0.02513 0.02855 0.00265 -2.88506 D36 -0.68041 0.00040 -0.02719 -0.03049 -0.05781 -0.73823 D37 0.62037 0.00043 -0.05178 0.11584 0.06371 0.68408 D38 2.74639 0.00087 -0.05589 0.09057 0.03611 2.78250 D39 -1.50057 0.00015 -0.06250 0.04630 -0.01807 -1.51864 D40 -1.43070 0.00042 -0.05378 0.07316 0.01931 -1.41138 D41 0.69532 0.00086 -0.05789 0.04789 -0.00829 0.68703 D42 2.73155 0.00014 -0.06450 0.00363 -0.06247 2.66908 D43 2.72155 0.00049 -0.04156 0.10995 0.06794 2.78949 D44 -1.43562 0.00093 -0.04567 0.08468 0.04034 -1.39527 D45 0.60061 0.00021 -0.05228 0.04042 -0.01384 0.58677 D46 -2.84320 0.00041 -0.02746 -0.03112 -0.05927 -2.90248 D47 0.33770 0.00073 -0.01567 0.05504 0.04063 0.37833 D48 1.55288 0.00023 -0.02519 0.02689 0.00183 1.55471 D49 -1.54941 0.00055 -0.01341 0.11306 0.10173 -1.44768 D50 -0.31591 0.00047 -0.01288 -0.00485 -0.02010 -0.33601 D51 2.86499 0.00079 -0.00110 0.08131 0.07980 2.94479 D52 2.02125 0.00008 0.01803 -0.03938 -0.02037 2.00088 D53 -2.30307 0.00017 0.02763 0.05926 0.08585 -2.21722 D54 -0.07126 0.00043 0.00628 0.04400 0.04716 -0.02410 D55 -1.15997 -0.00018 0.00618 -0.12476 -0.11548 -1.27544 D56 0.79890 -0.00009 0.01578 -0.02612 -0.00925 0.78965 D57 3.03071 0.00017 -0.00557 -0.04138 -0.04795 2.98276 Item Value Threshold Converged? Maximum Force 0.002722 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.443119 0.001800 NO RMS Displacement 0.119042 0.001200 NO Predicted change in Energy=-5.887331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076659 -0.381761 -0.020355 2 6 0 0.043692 0.227161 1.402677 3 6 0 1.467350 -0.116389 1.820878 4 6 0 2.282397 0.136060 0.558442 5 6 0 1.328405 -0.689092 -0.467651 6 6 0 1.929286 0.069512 -1.465665 7 6 0 3.178622 -0.340960 -2.165036 8 1 0 2.855191 -0.503795 -3.196207 9 1 0 3.939134 0.420362 -2.143694 10 1 0 3.488953 -1.283669 -1.720519 11 1 0 1.559284 1.078658 -1.681689 12 1 0 1.632911 -1.717286 -0.464650 13 1 0 2.405961 1.205023 0.324148 14 1 0 3.282910 -0.293141 0.546516 15 1 0 1.887222 0.524307 2.606575 16 1 0 1.584744 -1.151377 2.159883 17 1 0 -0.165532 1.302693 1.429070 18 1 0 -0.711632 -0.193610 2.071869 19 1 0 -0.696914 -1.277386 -0.028799 20 1 0 -0.580804 0.290167 -0.722849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552511 0.000000 3 C 2.417545 1.523062 0.000000 4 C 2.483603 2.394333 1.523737 0.000000 5 C 1.506230 2.447066 2.363188 1.625990 0.000000 6 C 2.513241 3.436233 3.324049 2.055753 1.390169 7 C 3.898484 4.783213 4.343546 2.906561 2.534880 8 H 4.323965 5.439536 5.219897 3.851609 3.132161 9 H 4.612869 5.271483 4.702727 3.182317 3.294832 10 H 4.051861 4.889456 4.241569 2.943649 2.567327 11 H 2.751211 3.540534 3.701967 2.535660 2.156881 12 H 2.214420 3.129441 2.795339 2.214371 1.072341 13 H 2.966473 2.774842 2.206200 1.101292 2.318565 14 H 3.408210 3.390613 2.225196 1.088753 2.237275 15 H 3.402726 2.221771 1.097316 2.121732 3.351936 16 H 2.847105 2.201947 1.095403 2.169984 2.680178 17 H 2.223987 1.096011 2.198547 2.848048 3.129953 18 H 2.194538 1.093336 2.194749 3.370958 3.294908 19 H 1.089464 2.204832 3.074615 3.349474 2.154205 20 H 1.095056 2.216264 3.291013 3.140601 2.160822 6 7 8 9 10 6 C 0.000000 7 C 1.489446 0.000000 8 H 2.044690 1.092903 0.000000 9 H 2.149955 1.076311 1.771097 0.000000 10 H 2.080531 1.087475 1.785361 1.812585 0.000000 11 H 1.096332 2.207079 2.545054 2.512069 3.050528 12 H 2.069424 2.678584 3.229231 3.564743 2.282568 13 H 2.172564 3.030364 3.938879 3.009412 3.398106 14 H 2.452077 2.713978 3.772969 2.859536 2.482548 15 H 4.097773 5.018433 5.972122 5.175539 4.955609 16 H 3.841078 4.679974 5.542662 5.151145 4.324469 17 H 3.780011 5.177119 5.812173 5.512842 5.473978 18 H 4.422424 5.753882 6.369543 6.306946 5.763276 19 H 3.282628 4.523294 4.821657 5.371040 4.514802 20 H 2.626979 4.075722 4.307428 4.739788 4.476072 11 12 13 14 15 11 H 0.000000 12 H 3.050231 0.000000 13 H 2.180874 3.124052 0.000000 14 H 3.133308 2.402737 1.750138 0.000000 15 H 4.336364 3.810753 2.437608 2.619162 0.000000 16 H 4.442002 2.685284 3.097893 2.494653 1.760381 17 H 3.563987 3.992599 2.800529 3.900941 2.491225 18 H 4.567815 3.775236 3.837980 4.277029 2.748701 19 H 3.656969 2.410719 3.989330 4.139894 4.107195 20 H 2.474079 2.999511 3.294530 4.108506 4.151028 16 17 18 19 20 16 H 0.000000 17 H 3.101615 0.000000 18 H 2.489660 1.717656 0.000000 19 H 3.164202 3.010740 2.363809 0.000000 20 H 3.883013 2.414211 2.839297 1.718257 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.922829 -1.269145 0.127259 2 6 0 -2.038992 -0.275303 -0.293155 3 6 0 -1.523362 1.071602 0.196429 4 6 0 -0.040379 1.035570 -0.151768 5 6 0 0.279581 -0.430774 0.473775 6 6 0 1.393449 -0.423106 -0.357976 7 6 0 2.714610 0.131246 0.049057 8 1 0 3.368659 -0.744252 0.061752 9 1 0 3.097558 0.854889 -0.649610 10 1 0 2.592618 0.517609 1.058237 11 1 0 1.291828 -0.717696 -1.409087 12 1 0 0.516229 -0.314123 1.513152 13 1 0 0.158183 1.136782 -1.230272 14 1 0 0.580378 1.782195 0.340770 15 1 0 -1.950730 1.944628 -0.312772 16 1 0 -1.667535 1.229628 1.270742 17 1 0 -2.246424 -0.292037 -1.369227 18 1 0 -2.997383 -0.553919 0.153212 19 1 0 -1.226153 -1.889187 0.970156 20 1 0 -0.689699 -1.995057 -0.658775 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6012680 1.8554344 1.5545598 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 318.9364589451 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 -0.922829 -1.269145 0.127259 2 C 2 1.9255 1.100 -2.038992 -0.275303 -0.293155 3 C 3 1.9255 1.100 -1.523362 1.071602 0.196429 4 C 4 1.9255 1.100 -0.040379 1.035570 -0.151768 5 C 5 1.9255 1.100 0.279581 -0.430774 0.473775 6 C 6 1.9255 1.100 1.393449 -0.423106 -0.357976 7 C 7 1.9255 1.100 2.714610 0.131246 0.049057 8 H 8 1.4430 1.100 3.368659 -0.744252 0.061752 9 H 9 1.4430 1.100 3.097558 0.854889 -0.649610 10 H 10 1.4430 1.100 2.592618 0.517609 1.058237 11 H 11 1.4430 1.100 1.291828 -0.717696 -1.409087 12 H 12 1.4430 1.100 0.516229 -0.314123 1.513152 13 H 13 1.4430 1.100 0.158183 1.136782 -1.230272 14 H 14 1.4430 1.100 0.580378 1.782195 0.340770 15 H 15 1.4430 1.100 -1.950730 1.944628 -0.312772 16 H 16 1.4430 1.100 -1.667535 1.229628 1.270742 17 H 17 1.4430 1.100 -2.246424 -0.292037 -1.369227 18 H 18 1.4430 1.100 -2.997383 -0.553919 0.153212 19 H 19 1.4430 1.100 -1.226153 -1.889187 0.970156 20 H 20 1.4430 1.100 -0.689699 -1.995057 -0.658775 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.24D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999734 -0.013388 0.000772 0.018790 Ang= -2.65 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1341 220. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1392 212. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -274.423944594 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0046 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 -0.020546472 0.007412791 0.002743618 2 6 -0.015510734 -0.006101904 0.007655153 3 6 0.002705480 0.015413890 0.012574388 4 6 0.028548979 -0.002711940 0.000911847 5 6 -0.009537377 0.000970879 -0.017749508 6 6 0.020553580 0.017370973 -0.014775858 7 6 -0.026166808 -0.010042333 0.014034202 8 1 0.002953859 -0.000377872 -0.005340926 9 1 0.005535002 0.006450892 -0.001435770 10 1 0.008513966 -0.000753824 -0.006139650 11 1 -0.003353108 -0.007653831 -0.000739741 12 1 0.003001877 -0.009359568 0.004658568 13 1 -0.006190079 -0.004027187 0.006148935 14 1 -0.001752259 -0.001522845 0.003484842 15 1 -0.004839055 -0.000682398 -0.000410794 16 1 -0.002039974 0.001781625 -0.005228613 17 1 0.007415176 -0.001544900 -0.005241807 18 1 0.002990863 -0.002708788 0.000313800 19 1 0.004223657 -0.003628604 0.002066386 20 1 0.003493428 0.001714944 0.002470926 ------------------------------------------------------------------- Cartesian Forces: Max 0.028548979 RMS 0.009234710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019369385 RMS 0.004626427 Search for a local minimum. Step number 29 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 22 27 24 29 28 ITU= 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00007 0.00302 0.00432 0.01303 0.01729 Eigenvalues --- 0.01944 0.02518 0.02878 0.04147 0.04407 Eigenvalues --- 0.04633 0.04671 0.04959 0.05115 0.05420 Eigenvalues --- 0.05646 0.05813 0.06374 0.06926 0.07132 Eigenvalues --- 0.07251 0.07272 0.08448 0.09321 0.09681 Eigenvalues --- 0.10481 0.11337 0.14744 0.15806 0.16170 Eigenvalues --- 0.16882 0.17692 0.19912 0.20541 0.24325 Eigenvalues --- 0.26331 0.27950 0.29279 0.30706 0.31731 Eigenvalues --- 0.31764 0.31866 0.31918 0.31929 0.31979 Eigenvalues --- 0.31993 0.32113 0.32339 0.32864 0.32994 Eigenvalues --- 0.33919 0.34835 0.36794 0.43069 RFO step: Lambda=-8.90526820D-04 EMin= 6.54610233D-05 Quartic linear search produced a step of -0.85745. Iteration 1 RMS(Cart)= 0.10504563 RMS(Int)= 0.00506100 Iteration 2 RMS(Cart)= 0.00572543 RMS(Int)= 0.00070094 Iteration 3 RMS(Cart)= 0.00001129 RMS(Int)= 0.00070086 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00070086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93382 0.00076 -0.00480 -0.00746 -0.01129 2.92253 R2 2.84636 0.01648 0.04892 0.01573 0.06376 2.91013 R3 2.05879 0.00056 -0.00107 -0.00055 -0.00163 2.05716 R4 2.06936 -0.00213 -0.00547 -0.00181 -0.00728 2.06208 R5 2.87817 0.00206 0.02116 -0.00888 0.01354 2.89171 R6 2.07116 -0.00306 -0.00976 -0.00040 -0.01016 2.06100 R7 2.06611 -0.00083 -0.00630 0.00050 -0.00580 2.06031 R8 2.87945 0.00845 0.01066 -0.00073 0.01024 2.88969 R9 2.07363 -0.00255 -0.00889 -0.00064 -0.00953 2.06409 R10 2.07001 -0.00351 -0.00680 -0.00080 -0.00761 2.06240 R11 3.07268 0.01937 0.09346 0.02052 0.11247 3.18515 R12 2.08114 -0.00592 -0.01867 -0.00018 -0.01885 2.06229 R13 2.05744 -0.00105 -0.00494 -0.00038 -0.00532 2.05212 R14 2.62704 0.01655 0.02499 0.00531 0.03030 2.65734 R15 2.02643 0.00984 0.02887 0.00074 0.02961 2.05604 R16 2.81464 -0.00688 -0.06051 0.00351 -0.05699 2.75765 R17 2.07177 -0.00577 -0.01358 -0.00028 -0.01386 2.05791 R18 2.06529 0.00420 0.01903 -0.00393 0.01510 2.08038 R19 2.03393 0.00846 0.03241 0.00262 0.03503 2.06896 R20 2.05503 0.00058 -0.00095 0.00041 -0.00054 2.05449 A1 1.85450 0.00333 0.02043 -0.00473 0.01577 1.87026 A2 1.95376 -0.00162 0.01774 -0.00809 0.00929 1.96305 A3 1.96388 -0.00095 -0.03707 0.00307 -0.03382 1.93005 A4 1.94018 -0.00321 -0.03321 -0.00688 -0.03943 1.90075 A5 1.94352 -0.00099 -0.03108 0.01208 -0.01937 1.92415 A6 1.81043 0.00315 0.06053 0.00475 0.06534 1.87577 A7 1.80870 0.00306 0.02667 -0.01224 0.01629 1.82499 A8 1.97378 -0.00255 -0.05649 0.00864 -0.04881 1.92497 A9 1.93534 0.00016 0.02550 -0.00490 0.01951 1.95484 A10 1.97488 -0.00283 -0.03856 -0.00726 -0.04617 1.92871 A11 1.97239 -0.00199 -0.03078 0.01317 -0.01838 1.95401 A12 1.80394 0.00384 0.06941 0.00328 0.07307 1.87702 A13 1.80814 0.00415 0.05258 -0.01296 0.04281 1.85096 A14 2.00707 -0.00144 -0.02169 0.00258 -0.01857 1.98850 A15 1.98043 -0.00356 -0.05039 -0.00018 -0.05223 1.92820 A16 1.86693 0.00153 0.04089 0.00192 0.04157 1.90850 A17 1.93438 -0.00294 -0.04471 0.00856 -0.03743 1.89695 A18 1.86405 0.00231 0.02375 0.00055 0.02484 1.88889 A19 1.69605 0.00079 0.01513 0.00144 0.01597 1.71203 A20 1.97914 -0.00641 -0.02366 -0.01050 -0.03327 1.94587 A21 2.02118 0.00121 -0.00991 0.01836 0.00818 2.02936 A22 2.00882 -0.00073 -0.04907 0.01183 -0.03772 1.97111 A23 1.90943 0.00250 0.00024 -0.01011 -0.00929 1.90014 A24 1.85168 0.00266 0.05811 -0.00892 0.04890 1.90058 A25 1.83005 -0.00511 -0.01070 0.01279 0.00030 1.83036 A26 2.10024 -0.00011 -0.00678 0.00929 0.00229 2.10253 A27 2.04845 -0.00032 -0.02669 0.00413 -0.02111 2.02734 A28 1.49323 0.00812 0.10969 -0.02724 0.08311 1.57634 A29 1.89464 -0.00141 -0.06585 -0.01209 -0.07622 1.81842 A30 1.98504 0.00002 0.01866 0.00062 0.01880 2.00384 A31 2.15228 0.00678 0.05187 0.00082 0.05291 2.20519 A32 2.09195 -0.00614 -0.05577 0.00112 -0.05441 2.03753 A33 2.03112 -0.00023 0.01009 -0.00219 0.00810 2.03922 A34 1.80890 0.00442 0.02399 0.01232 0.03609 1.84499 A35 1.96973 -0.00416 -0.02965 -0.01082 -0.03985 1.92988 A36 1.86119 0.01623 0.11984 0.00383 0.12385 1.98504 A37 1.91050 -0.00407 -0.07691 0.00193 -0.07469 1.83581 A38 1.91874 -0.00558 -0.01237 0.00399 -0.00904 1.90970 A39 1.98607 -0.00574 -0.02855 -0.00906 -0.03679 1.94928 D1 -0.25675 0.00162 0.10395 -0.16017 -0.05750 -0.31424 D2 1.88827 -0.00126 0.04373 -0.17231 -0.12881 1.75946 D3 -2.37796 0.00207 0.11055 -0.16599 -0.05589 -2.43385 D4 1.86431 -0.00111 0.08711 -0.17647 -0.09027 1.77403 D5 -2.27386 -0.00398 0.02689 -0.18861 -0.16159 -2.43545 D6 -0.25691 -0.00065 0.09370 -0.18229 -0.08866 -0.34557 D7 -2.38796 0.00118 0.15066 -0.17381 -0.02394 -2.41190 D8 -0.24294 -0.00170 0.09044 -0.18595 -0.09526 -0.33820 D9 1.77402 0.00163 0.15725 -0.17963 -0.02233 1.75168 D10 -0.26844 0.00259 -0.02975 0.15111 0.12145 -0.14699 D11 -1.90160 -0.00401 -0.15298 0.17321 0.02021 -1.88139 D12 1.83521 -0.00328 -0.13361 0.14783 0.01429 1.84951 D13 -2.39815 0.00432 -0.04447 0.16805 0.12337 -2.27478 D14 2.25187 -0.00228 -0.16770 0.19015 0.02214 2.27402 D15 -0.29450 -0.00155 -0.14832 0.16477 0.01622 -0.27828 D16 1.87565 0.00301 -0.08018 0.15903 0.07877 1.95442 D17 0.24249 -0.00360 -0.20341 0.18112 -0.02246 0.22003 D18 -2.30388 -0.00287 -0.18404 0.15574 -0.02838 -2.33227 D19 0.72283 -0.00314 -0.12534 0.11086 -0.01414 0.70870 D20 2.75375 0.00065 -0.05207 0.10618 0.05500 2.80875 D21 -1.37609 -0.00035 -0.07668 0.10891 0.03223 -1.34386 D22 -1.42146 -0.00046 -0.05310 0.11251 0.05899 -1.36247 D23 0.60946 0.00334 0.02017 0.10783 0.12813 0.73758 D24 2.76280 0.00233 -0.00444 0.11056 0.10536 2.86816 D25 2.81901 -0.00206 -0.09457 0.10415 0.00983 2.82885 D26 -1.43326 0.00173 -0.02130 0.09947 0.07897 -1.35429 D27 0.72009 0.00073 -0.04591 0.10220 0.05620 0.77629 D28 -0.84980 0.00501 0.10824 -0.01476 0.09433 -0.75546 D29 1.26818 0.00198 0.05089 -0.00446 0.04668 1.31486 D30 -2.86818 0.00117 0.10273 -0.01060 0.09244 -2.77574 D31 -2.97724 0.00381 0.08184 -0.01202 0.07050 -2.90674 D32 -0.85927 0.00079 0.02450 -0.00172 0.02285 -0.83641 D33 1.28756 -0.00003 0.07634 -0.00786 0.06861 1.35617 D34 1.28015 0.00172 0.05508 -0.01828 0.03768 1.31783 D35 -2.88506 -0.00131 -0.00227 -0.00798 -0.00997 -2.89503 D36 -0.73823 -0.00212 0.04957 -0.01412 0.03579 -0.70244 D37 0.68408 -0.00697 -0.05463 -0.08590 -0.13974 0.54434 D38 2.78250 -0.00529 -0.03096 -0.08258 -0.11337 2.66912 D39 -1.51864 -0.00267 0.01549 -0.09172 -0.07542 -1.59406 D40 -1.41138 0.00041 -0.01656 -0.07932 -0.09527 -1.50666 D41 0.68703 0.00209 0.00711 -0.07599 -0.06891 0.61812 D42 2.66908 0.00472 0.05357 -0.08514 -0.03096 2.63813 D43 2.78949 -0.00436 -0.05826 -0.06827 -0.12622 2.66327 D44 -1.39527 -0.00268 -0.03459 -0.06494 -0.09986 -1.49513 D45 0.58677 -0.00005 0.01186 -0.07409 -0.06191 0.52487 D46 -2.90248 0.00158 0.05082 -0.02148 0.02860 -2.87387 D47 0.37833 -0.00206 -0.03484 -0.01907 -0.05501 0.32332 D48 1.55471 0.00278 -0.00157 -0.02108 -0.02197 1.53274 D49 -1.44768 -0.00087 -0.08723 -0.01867 -0.10558 -1.55326 D50 -0.33601 0.00077 0.01723 0.00402 0.02186 -0.31415 D51 2.94479 -0.00287 -0.06843 0.00644 -0.06175 2.88304 D52 2.00088 0.00061 0.01747 0.00036 0.01840 2.01928 D53 -2.21722 -0.00366 -0.07362 0.00473 -0.06852 -2.28574 D54 -0.02410 -0.00187 -0.04044 -0.01127 -0.05209 -0.07619 D55 -1.27544 0.00368 0.09902 -0.00173 0.09749 -1.17796 D56 0.78965 -0.00059 0.00793 0.00264 0.01057 0.80021 D57 2.98276 0.00120 0.04111 -0.01337 0.02699 3.00975 Item Value Threshold Converged? Maximum Force 0.019369 0.000450 NO RMS Force 0.004626 0.000300 NO Maximum Displacement 0.341763 0.001800 NO RMS Displacement 0.104594 0.001200 NO Predicted change in Energy=-1.293783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079778 -0.400534 -0.003680 2 6 0 0.020205 0.266537 1.388007 3 6 0 1.426360 -0.081270 1.881315 4 6 0 2.346279 0.056086 0.667560 5 6 0 1.357411 -0.703156 -0.466738 6 6 0 1.947937 0.049808 -1.497140 7 6 0 3.148401 -0.303655 -2.247782 8 1 0 2.818033 -0.447047 -3.288098 9 1 0 3.843751 0.541353 -2.281612 10 1 0 3.634295 -1.209863 -1.894692 11 1 0 1.492411 1.012765 -1.723265 12 1 0 1.663135 -1.746717 -0.431022 13 1 0 2.540304 1.103283 0.429434 14 1 0 3.292642 -0.473994 0.719223 15 1 0 1.787071 0.565913 2.683873 16 1 0 1.463132 -1.113817 2.232881 17 1 0 -0.096985 1.347178 1.298779 18 1 0 -0.751332 -0.092569 2.069516 19 1 0 -0.645783 -1.330118 0.020109 20 1 0 -0.572969 0.265293 -0.713724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546536 0.000000 3 C 2.433842 1.530227 0.000000 4 C 2.558283 2.444167 1.529156 0.000000 5 C 1.539972 2.483647 2.429989 1.685508 0.000000 6 C 2.558292 3.476664 3.420991 2.201054 1.406202 7 C 3.932749 4.830081 4.479321 3.045001 2.557218 8 H 4.380283 5.495726 5.365947 4.015336 3.187332 9 H 4.633595 5.306706 4.854008 3.342981 3.320310 10 H 4.245619 5.100737 4.517403 3.134764 2.734960 11 H 2.725099 3.521968 3.767529 2.713000 2.131072 12 H 2.243340 3.171952 2.859490 2.218934 1.088009 13 H 3.051865 2.823102 2.179907 1.091317 2.337858 14 H 3.449812 3.421184 2.233316 1.085936 2.281258 15 H 3.412050 2.211495 1.092272 2.153638 3.423666 16 H 2.809190 2.168231 1.091377 2.144493 2.732720 17 H 2.179723 1.090633 2.168039 2.834589 3.071837 18 H 2.200902 1.090267 2.185839 3.403347 3.354429 19 H 1.088603 2.205446 3.052456 3.360534 2.154737 20 H 1.091203 2.183834 3.294184 3.236313 2.173767 6 7 8 9 10 6 C 0.000000 7 C 1.459285 0.000000 8 H 2.052186 1.100892 0.000000 9 H 2.109769 1.094849 1.744147 0.000000 10 H 2.142107 1.087188 1.785987 1.805640 0.000000 11 H 1.089000 2.179537 2.517345 2.462271 3.091460 12 H 2.108370 2.754825 3.344521 3.662654 2.513168 13 H 2.274290 3.084922 4.037414 3.060149 3.456737 14 H 2.644781 2.975389 4.035419 3.215534 2.736930 15 H 4.215816 5.189469 6.144381 5.374623 5.246797 16 H 3.937272 4.855186 5.723771 5.365406 4.664765 17 H 3.698923 5.082900 5.723287 5.384974 5.537072 18 H 4.475194 5.821644 6.447484 6.359950 6.016396 19 H 3.306604 4.537928 4.870532 5.381101 4.690415 20 H 2.648611 4.065173 4.316680 4.694880 4.612141 11 12 13 14 15 11 H 0.000000 12 H 3.051849 0.000000 13 H 2.395910 3.103597 0.000000 14 H 3.378910 2.366048 1.771382 0.000000 15 H 4.439523 3.881519 2.436928 2.684772 0.000000 16 H 4.491581 2.745349 3.054219 2.459195 1.769131 17 H 3.430854 3.957578 2.787568 3.891288 2.465467 18 H 4.543274 3.849486 3.867143 4.280480 2.693423 19 H 3.619438 2.389179 4.029906 4.090588 4.075458 20 H 2.417372 3.021302 3.420747 4.188416 4.147750 16 17 18 19 20 16 H 0.000000 17 H 3.059904 0.000000 18 H 2.444072 1.759284 0.000000 19 H 3.064420 3.017299 2.396400 0.000000 20 H 3.837985 2.333924 2.811815 1.757598 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.902708 -1.287763 0.167153 2 6 0 -2.030558 -0.358145 -0.338354 3 6 0 -1.621286 1.037395 0.137628 4 6 0 -0.110671 1.132238 -0.080005 5 6 0 0.308403 -0.395300 0.496140 6 6 0 1.445799 -0.403729 -0.330700 7 6 0 2.762742 0.128056 0.004528 8 1 0 3.440479 -0.739417 0.015754 9 1 0 3.133937 0.771578 -0.799704 10 1 0 2.800076 0.628400 0.969017 11 1 0 1.317821 -0.802213 -1.336063 12 1 0 0.513130 -0.234916 1.552609 13 1 0 0.133401 1.270698 -1.134629 14 1 0 0.412849 1.883553 0.503697 15 1 0 -2.115834 1.850906 -0.397798 16 1 0 -1.829118 1.153745 1.202697 17 1 0 -2.086871 -0.389240 -1.427088 18 1 0 -3.006314 -0.651351 0.049733 19 1 0 -1.187565 -1.839431 1.061342 20 1 0 -0.636318 -2.018825 -0.597902 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4394223 1.7875069 1.4951405 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 314.7834470190 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 -0.902708 -1.287763 0.167153 2 C 2 1.9255 1.100 -2.030558 -0.358145 -0.338354 3 C 3 1.9255 1.100 -1.621286 1.037395 0.137628 4 C 4 1.9255 1.100 -0.110671 1.132238 -0.080005 5 C 5 1.9255 1.100 0.308403 -0.395300 0.496140 6 C 6 1.9255 1.100 1.445799 -0.403729 -0.330700 7 C 7 1.9255 1.100 2.762742 0.128056 0.004528 8 H 8 1.4430 1.100 3.440479 -0.739417 0.015754 9 H 9 1.4430 1.100 3.133937 0.771578 -0.799704 10 H 10 1.4430 1.100 2.800076 0.628400 0.969017 11 H 11 1.4430 1.100 1.317821 -0.802213 -1.336063 12 H 12 1.4430 1.100 0.513130 -0.234916 1.552609 13 H 13 1.4430 1.100 0.133401 1.270698 -1.134629 14 H 14 1.4430 1.100 0.412849 1.883553 0.503697 15 H 15 1.4430 1.100 -2.115834 1.850906 -0.397798 16 H 16 1.4430 1.100 -1.829118 1.153745 1.202697 17 H 17 1.4430 1.100 -2.086871 -0.389240 -1.427088 18 H 18 1.4430 1.100 -3.006314 -0.651351 0.049733 19 H 19 1.4430 1.100 -1.187565 -1.839431 1.061342 20 H 20 1.4430 1.100 -0.636318 -2.018825 -0.597902 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.46D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.006281 0.002359 0.006858 Ang= -1.10 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999891 0.008540 0.001865 -0.011900 Ang= 1.69 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= 6066252. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1004 630. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 369. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1298 366. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -274.432939349 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 0.001026371 0.003648134 -0.002102140 2 6 0.001066832 -0.003492942 0.001391108 3 6 -0.001287519 0.002002129 0.002224863 4 6 0.001605552 -0.000815904 -0.002818028 5 6 0.001376934 -0.000379072 -0.000570751 6 6 -0.001104539 0.000424946 0.001224889 7 6 0.000557881 0.000655343 0.002169471 8 1 -0.000382199 0.000122785 -0.000390598 9 1 -0.000504387 -0.000682393 -0.000635148 10 1 -0.000334305 -0.000529820 -0.000538818 11 1 0.000673054 0.000104634 -0.000296521 12 1 -0.000926815 0.000356723 -0.000240352 13 1 -0.000811115 0.000753060 0.001405615 14 1 -0.000786462 -0.000899519 -0.000415153 15 1 -0.000846209 0.000531471 -0.000265085 16 1 0.000254460 -0.000279536 0.000210952 17 1 0.000637662 0.000508872 -0.000156367 18 1 0.000056561 0.000529124 -0.000063580 19 1 0.000591917 -0.000805789 0.000429361 20 1 -0.000863675 -0.001752245 -0.000563717 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648134 RMS 0.001173585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001640681 RMS 0.000551831 Search for a local minimum. Step number 30 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 28 30 DE= -7.48D-04 DEPred=-1.29D-03 R= 5.78D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-01 DXNew= 5.0813D-01 2.7496D+00 Trust test= 5.78D-01 RLast= 9.17D-01 DXMaxT set to 5.08D-01 ITU= 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00294 0.00411 0.01105 0.01732 Eigenvalues --- 0.01814 0.02427 0.02701 0.04104 0.04354 Eigenvalues --- 0.04697 0.04927 0.05044 0.05167 0.05492 Eigenvalues --- 0.05638 0.05746 0.06000 0.06868 0.07231 Eigenvalues --- 0.07416 0.07499 0.08480 0.09212 0.09868 Eigenvalues --- 0.10816 0.11488 0.14992 0.15818 0.15998 Eigenvalues --- 0.17196 0.18228 0.19559 0.20489 0.24762 Eigenvalues --- 0.26729 0.27772 0.29138 0.30704 0.31726 Eigenvalues --- 0.31766 0.31882 0.31905 0.31948 0.31968 Eigenvalues --- 0.32003 0.32102 0.32331 0.32413 0.32978 Eigenvalues --- 0.34114 0.34795 0.36564 0.44270 RFO step: Lambda=-4.19504990D-04 EMin= 1.02182758D-04 Quartic linear search produced a step of 0.34323. Iteration 1 RMS(Cart)= 0.04924186 RMS(Int)= 0.00132552 Iteration 2 RMS(Cart)= 0.00149998 RMS(Int)= 0.00047920 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00047920 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92253 0.00088 -0.00195 -0.00298 -0.00521 2.91731 R2 2.91013 -0.00112 0.00230 -0.00542 -0.00348 2.90664 R3 2.05716 0.00039 -0.00013 0.00116 0.00104 2.05820 R4 2.06208 -0.00031 -0.00031 0.00021 -0.00010 2.06198 R5 2.89171 -0.00164 -0.00382 -0.00264 -0.00627 2.88544 R6 2.06100 0.00045 0.00042 0.00166 0.00208 2.06308 R7 2.06031 -0.00025 0.00053 0.00065 0.00118 2.06149 R8 2.88969 0.00160 -0.00075 0.00492 0.00455 2.89423 R9 2.06409 -0.00016 0.00029 0.00006 0.00034 2.06444 R10 2.06240 0.00034 0.00011 0.00076 0.00087 2.06328 R11 3.18515 -0.00021 0.00119 -0.01332 -0.01205 3.17310 R12 2.06229 0.00027 0.00100 0.00257 0.00358 2.06587 R13 2.05212 -0.00027 0.00015 -0.00003 0.00012 2.05225 R14 2.65734 -0.00153 0.00040 -0.00422 -0.00382 2.65352 R15 2.05604 -0.00061 -0.00139 -0.00324 -0.00464 2.05140 R16 2.75765 -0.00075 0.00466 0.00363 0.00829 2.76594 R17 2.05791 -0.00013 0.00068 0.00088 0.00156 2.05947 R18 2.08038 0.00047 -0.00243 -0.00172 -0.00415 2.07623 R19 2.06896 -0.00083 -0.00095 -0.00278 -0.00373 2.06524 R20 2.05449 0.00012 0.00020 0.00022 0.00041 2.05490 A1 1.87026 -0.00006 -0.00277 0.00278 -0.00273 1.86753 A2 1.96305 -0.00014 -0.00391 -0.00936 -0.01265 1.95040 A3 1.93005 0.00080 0.00323 0.00961 0.01366 1.94371 A4 1.90075 -0.00034 -0.00024 -0.00424 -0.00382 1.89693 A5 1.92415 0.00002 0.00580 0.00212 0.00871 1.93286 A6 1.87577 -0.00028 -0.00180 -0.00097 -0.00314 1.87263 A7 1.82499 0.00081 -0.00508 0.00599 -0.00117 1.82382 A8 1.92497 -0.00055 0.00586 0.00104 0.00748 1.93244 A9 1.95484 0.00024 -0.00351 -0.00725 -0.01004 1.94481 A10 1.92871 -0.00036 -0.00041 -0.00044 -0.00030 1.92841 A11 1.95401 -0.00036 0.00601 0.00227 0.00895 1.96296 A12 1.87702 0.00019 -0.00270 -0.00149 -0.00454 1.87248 A13 1.85096 -0.00070 -0.00635 -0.00014 -0.00761 1.84335 A14 1.98850 0.00000 0.00231 -0.00299 -0.00029 1.98820 A15 1.92820 -0.00001 0.00224 0.00419 0.00656 1.93476 A16 1.90850 0.00078 -0.00210 -0.00491 -0.00665 1.90185 A17 1.89695 -0.00011 0.00505 0.00253 0.00791 1.90486 A18 1.88889 0.00003 -0.00098 0.00140 0.00025 1.88914 A19 1.71203 0.00050 -0.00057 0.01125 0.00962 1.72165 A20 1.94587 -0.00097 -0.00195 -0.01067 -0.01251 1.93336 A21 2.02936 -0.00003 0.00677 0.00341 0.01061 2.03997 A22 1.97111 0.00014 0.00670 0.00560 0.01247 1.98358 A23 1.90014 -0.00033 -0.00329 -0.00595 -0.00874 1.89140 A24 1.90058 0.00066 -0.00648 -0.00208 -0.00868 1.89190 A25 1.83036 -0.00007 0.00439 0.00198 0.00490 1.83525 A26 2.10253 0.00004 0.00350 0.00089 0.00450 2.10703 A27 2.02734 -0.00032 0.00344 0.00019 0.00368 2.03103 A28 1.57634 -0.00008 -0.01538 -0.01597 -0.03065 1.54570 A29 1.81842 0.00044 0.00020 0.01287 0.01339 1.83181 A30 2.00384 0.00015 -0.00102 -0.00060 -0.00186 2.00198 A31 2.20519 -0.00151 -0.00260 -0.00698 -0.00960 2.19558 A32 2.03753 0.00145 0.00365 0.00784 0.01147 2.04900 A33 2.03922 0.00007 -0.00126 -0.00086 -0.00213 2.03709 A34 1.84499 -0.00079 0.00278 -0.00378 -0.00100 1.84398 A35 1.92988 0.00078 -0.00181 0.00304 0.00117 1.93106 A36 1.98504 0.00020 -0.00547 -0.00685 -0.01237 1.97266 A37 1.83581 -0.00029 0.00515 0.00182 0.00696 1.84277 A38 1.90970 -0.00014 0.00185 0.00341 0.00525 1.91495 A39 1.94928 0.00014 -0.00120 0.00272 0.00143 1.95071 D1 -0.31424 0.00021 -0.06135 0.00571 -0.05545 -0.36970 D2 1.75946 -0.00003 -0.06172 0.00910 -0.05272 1.70674 D3 -2.43385 -0.00001 -0.06343 0.00316 -0.06002 -2.49386 D4 1.77403 -0.00034 -0.06585 -0.00324 -0.06921 1.70483 D5 -2.43545 -0.00058 -0.06622 0.00015 -0.06648 -2.50193 D6 -0.34557 -0.00056 -0.06794 -0.00578 -0.07377 -0.41934 D7 -2.41190 -0.00024 -0.06853 -0.00409 -0.07235 -2.48425 D8 -0.33820 -0.00048 -0.06890 -0.00071 -0.06962 -0.40781 D9 1.75168 -0.00046 -0.07061 -0.00664 -0.07691 1.67477 D10 -0.14699 -0.00032 0.05359 0.00669 0.06020 -0.08679 D11 -1.88139 -0.00019 0.06818 0.02453 0.09272 -1.78866 D12 1.84951 0.00001 0.05839 0.02388 0.08192 1.93143 D13 -2.27478 0.00009 0.06014 0.01875 0.07914 -2.19564 D14 2.27402 0.00022 0.07473 0.03660 0.11166 2.38568 D15 -0.27828 0.00042 0.06494 0.03595 0.10086 -0.17742 D16 1.95442 0.00063 0.05913 0.02123 0.08019 2.03461 D17 0.22003 0.00076 0.07371 0.03907 0.11271 0.33274 D18 -2.33227 0.00095 0.06393 0.03842 0.10191 -2.23035 D19 0.70870 -0.00085 0.04532 -0.02289 0.02229 0.73099 D20 2.80875 -0.00035 0.03972 -0.03086 0.00875 2.81749 D21 -1.34386 -0.00031 0.04176 -0.02799 0.01386 -1.33000 D22 -1.36247 -0.00049 0.04150 -0.02730 0.01429 -1.34817 D23 0.73758 0.00001 0.03590 -0.03527 0.00075 0.73833 D24 2.86816 0.00005 0.03794 -0.03241 0.00586 2.87402 D25 2.82885 -0.00024 0.04123 -0.02663 0.01431 2.84316 D26 -1.35429 0.00025 0.03563 -0.03460 0.00076 -1.35352 D27 0.77629 0.00029 0.03767 -0.03173 0.00588 0.78217 D28 -0.75546 0.00058 -0.01095 0.02366 0.01328 -0.74218 D29 1.31486 0.00064 -0.00435 0.03194 0.02773 1.34259 D30 -2.77574 0.00067 -0.00939 0.02241 0.01335 -2.76238 D31 -2.90674 0.00056 -0.00856 0.03017 0.02194 -2.88480 D32 -0.83641 0.00061 -0.00196 0.03845 0.03639 -0.80003 D33 1.35617 0.00065 -0.00701 0.02891 0.02201 1.37818 D34 1.31783 0.00013 -0.00911 0.02981 0.02089 1.33872 D35 -2.89503 0.00019 -0.00251 0.03809 0.03534 -2.85969 D36 -0.70244 0.00022 -0.00756 0.02856 0.02096 -0.68148 D37 0.54434 -0.00013 -0.02609 -0.01731 -0.04373 0.50061 D38 2.66912 -0.00013 -0.02652 -0.02108 -0.04773 2.62139 D39 -1.59406 0.00006 -0.03209 -0.02458 -0.05684 -1.65090 D40 -1.50666 0.00065 -0.02607 -0.01337 -0.03952 -1.54617 D41 0.61812 0.00065 -0.02650 -0.01714 -0.04352 0.57461 D42 2.63813 0.00084 -0.03207 -0.02064 -0.05262 2.58551 D43 2.66327 -0.00004 -0.02000 -0.01024 -0.03047 2.63280 D44 -1.49513 -0.00004 -0.02043 -0.01401 -0.03447 -1.52961 D45 0.52487 0.00015 -0.02600 -0.01751 -0.04358 0.48129 D46 -2.87387 0.00065 -0.01053 0.02581 0.01470 -2.85917 D47 0.32332 0.00047 -0.00493 0.02595 0.02048 0.34379 D48 1.53274 0.00078 -0.00691 0.03319 0.02705 1.55979 D49 -1.55326 0.00059 -0.00132 0.03333 0.03282 -1.52044 D50 -0.31415 0.00031 0.00060 0.02669 0.02705 -0.28710 D51 2.88304 0.00013 0.00620 0.02683 0.03282 2.91586 D52 2.01928 -0.00005 -0.00067 0.02295 0.02225 2.04153 D53 -2.28574 -0.00045 0.00595 0.02450 0.03040 -2.25534 D54 -0.07619 0.00054 -0.00169 0.02524 0.02355 -0.05264 D55 -1.17796 0.00017 -0.00617 0.02305 0.01690 -1.16106 D56 0.80021 -0.00022 0.00045 0.02460 0.02504 0.82526 D57 3.00975 0.00077 -0.00719 0.02534 0.01820 3.02796 Item Value Threshold Converged? Maximum Force 0.001641 0.000450 NO RMS Force 0.000552 0.000300 NO Maximum Displacement 0.191251 0.001800 NO RMS Displacement 0.049222 0.001200 NO Predicted change in Energy=-3.520607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081961 -0.439484 0.004871 2 6 0 0.029486 0.288853 1.361466 3 6 0 1.422964 -0.068075 1.873589 4 6 0 2.346347 0.025094 0.655244 5 6 0 1.352442 -0.723174 -0.472465 6 6 0 1.946673 0.068068 -1.468731 7 6 0 3.141415 -0.280056 -2.239277 8 1 0 2.810259 -0.349164 -3.284594 9 1 0 3.867244 0.536613 -2.214638 10 1 0 3.585667 -1.223810 -1.931996 11 1 0 1.515782 1.052389 -1.650850 12 1 0 1.663406 -1.763236 -0.473539 13 1 0 2.571107 1.068303 0.417953 14 1 0 3.281796 -0.524331 0.704937 15 1 0 1.793795 0.602411 2.652297 16 1 0 1.444765 -1.088206 2.262136 17 1 0 -0.064061 1.368487 1.229081 18 1 0 -0.759354 -0.023161 2.047343 19 1 0 -0.612566 -1.386132 0.097427 20 1 0 -0.620685 0.164087 -0.727309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543776 0.000000 3 C 2.427932 1.526908 0.000000 4 C 2.556463 2.436424 1.531562 0.000000 5 C 1.538129 2.477441 2.436822 1.679131 0.000000 6 C 2.558216 3.425546 3.385840 2.161679 1.404180 7 C 3.930874 4.793027 4.462474 3.017200 2.553116 8 H 4.381059 5.452123 5.348874 3.984672 3.189543 9 H 4.634135 5.251504 4.801433 3.288008 3.308543 10 H 4.221152 5.077545 4.527194 3.128815 2.714436 11 H 2.742240 3.444723 3.699423 2.657676 2.137263 12 H 2.242210 3.201251 2.905236 2.222316 1.085555 13 H 3.079421 2.820921 2.174503 1.093210 2.342516 14 H 3.436882 3.416111 2.242582 1.086002 2.268970 15 H 3.407767 2.208472 1.092453 2.151007 3.422880 16 H 2.801247 2.170371 1.091839 2.152764 2.760402 17 H 2.183522 1.091735 2.165720 2.818521 3.045781 18 H 2.191775 1.090894 2.189685 3.403770 3.361419 19 H 1.089151 2.194447 3.005895 3.325340 2.150708 20 H 1.091150 2.191181 3.315882 3.276287 2.178396 6 7 8 9 10 6 C 0.000000 7 C 1.463674 0.000000 8 H 2.053588 1.098694 0.000000 9 H 2.112937 1.092877 1.745458 0.000000 10 H 2.137724 1.087406 1.787676 1.805065 0.000000 11 H 1.089826 2.182736 2.511800 2.472499 3.089425 12 H 2.103408 2.739008 3.349165 3.630101 2.472482 13 H 2.224852 3.033842 3.971809 2.982148 3.435895 14 H 2.618840 2.957663 4.021118 3.161055 2.745000 15 H 4.158337 5.149983 6.097981 5.290612 5.249917 16 H 3.938052 4.877955 5.759946 5.343215 4.710902 17 H 3.607260 5.002227 5.620080 5.292104 5.480230 18 H 4.437757 5.801475 6.424794 6.315318 6.012979 19 H 3.334255 4.558066 4.922307 5.395488 4.665841 20 H 2.673996 4.078812 4.309816 4.742618 4.590308 11 12 13 14 15 11 H 0.000000 12 H 3.055421 0.000000 13 H 2.322480 3.104239 0.000000 14 H 3.339848 2.354332 1.767462 0.000000 15 H 4.335534 3.922262 2.411133 2.697388 0.000000 16 H 4.460791 2.826197 3.052899 2.473360 1.769812 17 H 3.299973 3.961155 2.773472 3.879722 2.462528 18 H 4.473219 3.905442 3.864994 4.287671 2.697384 19 H 3.678685 2.376607 4.032711 4.034579 4.033886 20 H 2.491285 2.999342 3.509526 4.213622 4.176552 16 17 18 19 20 16 H 0.000000 17 H 3.062532 0.000000 18 H 2.457357 1.757745 0.000000 19 H 3.001223 3.028105 2.383571 0.000000 20 H 3.843320 2.363868 2.784419 1.755971 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916917 -1.285351 0.183390 2 6 0 -2.006012 -0.344171 -0.374549 3 6 0 -1.611904 1.040467 0.134277 4 6 0 -0.091994 1.124528 -0.034515 5 6 0 0.307641 -0.413262 0.508599 6 6 0 1.419148 -0.388855 -0.349116 7 6 0 2.751081 0.114659 -0.010341 8 1 0 3.423175 -0.751275 -0.085012 9 1 0 3.099205 0.822570 -0.766683 10 1 0 2.804729 0.535470 0.990905 11 1 0 1.268252 -0.723563 -1.375235 12 1 0 0.543472 -0.286317 1.560597 13 1 0 0.172730 1.302919 -1.080080 14 1 0 0.430880 1.851225 0.580233 15 1 0 -2.076193 1.862817 -0.414933 16 1 0 -1.861399 1.151625 1.191400 17 1 0 -2.010719 -0.363118 -1.466110 18 1 0 -3.000563 -0.643477 -0.040881 19 1 0 -1.242646 -1.783556 1.095499 20 1 0 -0.657176 -2.063413 -0.536168 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4209148 1.8053377 1.5134229 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 315.5382846346 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 -0.916917 -1.285351 0.183390 2 C 2 1.9255 1.100 -2.006012 -0.344171 -0.374549 3 C 3 1.9255 1.100 -1.611904 1.040467 0.134277 4 C 4 1.9255 1.100 -0.091994 1.124528 -0.034515 5 C 5 1.9255 1.100 0.307641 -0.413262 0.508599 6 C 6 1.9255 1.100 1.419148 -0.388855 -0.349116 7 C 7 1.9255 1.100 2.751081 0.114659 -0.010341 8 H 8 1.4430 1.100 3.423175 -0.751275 -0.085012 9 H 9 1.4430 1.100 3.099205 0.822570 -0.766683 10 H 10 1.4430 1.100 2.804729 0.535470 0.990905 11 H 11 1.4430 1.100 1.268252 -0.723563 -1.375235 12 H 12 1.4430 1.100 0.543472 -0.286317 1.560597 13 H 13 1.4430 1.100 0.172730 1.302919 -1.080080 14 H 14 1.4430 1.100 0.430880 1.851225 0.580233 15 H 15 1.4430 1.100 -2.076193 1.862817 -0.414933 16 H 16 1.4430 1.100 -1.861399 1.151625 1.191400 17 H 17 1.4430 1.100 -2.010719 -0.363118 -1.466110 18 H 18 1.4430 1.100 -3.000563 -0.643477 -0.040881 19 H 19 1.4430 1.100 -1.242646 -1.783556 1.095499 20 H 20 1.4430 1.100 -0.657176 -2.063413 -0.536168 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 8.74D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999972 -0.006961 0.000652 0.002675 Ang= -0.86 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= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 775. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1149 124. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 775. Iteration 1 A^-1*A deviation from orthogonality is 2.88D-15 for 1294 364. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -274.433278078 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000204111 0.002651165 -0.001615450 2 6 -0.001973736 -0.002455388 0.001635619 3 6 0.000266745 0.002751156 0.002584988 4 6 0.004045154 -0.000821474 -0.001470749 5 6 -0.000454528 0.000404975 -0.002051070 6 6 0.000980345 0.002048615 -0.000542462 7 6 -0.001469481 -0.000187214 0.004311588 8 1 -0.000275687 -0.000067374 -0.001208789 9 1 0.000236839 0.000131176 -0.000880440 10 1 0.000308399 -0.000173202 -0.001164214 11 1 -0.000225210 -0.001299965 -0.000534694 12 1 -0.000823242 -0.000908011 0.000048765 13 1 -0.000968850 0.000132325 0.001296046 14 1 -0.000883065 -0.000888265 0.000619718 15 1 -0.001197863 0.000100713 -0.000092063 16 1 0.000273671 -0.000170566 -0.000682461 17 1 0.000872675 -0.000054350 -0.000648624 18 1 0.000794067 0.000684955 0.000446516 19 1 0.000854038 -0.000695184 0.000119470 20 1 -0.000156161 -0.001184086 -0.000171693 ------------------------------------------------------------------- Cartesian Forces: Max 0.004311588 RMS 0.001327894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002114351 RMS 0.000570206 Search for a local minimum. Step number 31 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 30 31 DE= -3.39D-04 DEPred=-3.52D-04 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 3.91D-01 DXNew= 8.5457D-01 1.1735D+00 Trust test= 9.62D-01 RLast= 3.91D-01 DXMaxT set to 8.55D-01 ITU= 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00012 0.00291 0.00384 0.01299 0.01771 Eigenvalues --- 0.01928 0.02516 0.02643 0.04194 0.04384 Eigenvalues --- 0.04757 0.04868 0.05020 0.05164 0.05501 Eigenvalues --- 0.05745 0.05830 0.06030 0.06891 0.07210 Eigenvalues --- 0.07352 0.07367 0.08375 0.09089 0.09549 Eigenvalues --- 0.10775 0.11383 0.14999 0.15802 0.15990 Eigenvalues --- 0.17601 0.18403 0.19982 0.20503 0.24797 Eigenvalues --- 0.26345 0.28132 0.28975 0.30696 0.31632 Eigenvalues --- 0.31722 0.31883 0.31915 0.31948 0.31975 Eigenvalues --- 0.32020 0.32117 0.32257 0.32346 0.32992 Eigenvalues --- 0.33903 0.34828 0.37606 0.42472 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 RFO step: Lambda=-4.96560453D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.33577 -1.33577 Iteration 1 RMS(Cart)= 0.11411587 RMS(Int)= 0.01046305 Iteration 2 RMS(Cart)= 0.01473816 RMS(Int)= 0.00153108 Iteration 3 RMS(Cart)= 0.00013920 RMS(Int)= 0.00152692 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00152692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91731 0.00124 -0.00696 -0.00439 -0.01204 2.90528 R2 2.90664 -0.00015 -0.00465 0.01258 0.00655 2.91319 R3 2.05820 0.00020 0.00138 -0.00139 -0.00001 2.05819 R4 2.06198 -0.00046 -0.00013 -0.00135 -0.00148 2.06050 R5 2.88544 -0.00013 -0.00838 -0.00044 -0.00798 2.87746 R6 2.06308 -0.00005 0.00278 -0.00200 0.00078 2.06386 R7 2.06149 -0.00049 0.00158 -0.00106 0.00052 2.06201 R8 2.89423 0.00151 0.00607 -0.00498 0.00239 2.89662 R9 2.06444 -0.00041 0.00046 -0.00118 -0.00072 2.06372 R10 2.06328 -0.00007 0.00116 -0.00089 0.00027 2.06355 R11 3.17310 0.00211 -0.01610 0.03997 0.02382 3.19692 R12 2.06587 -0.00036 0.00478 -0.00316 0.00162 2.06748 R13 2.05225 -0.00028 0.00017 -0.00091 -0.00075 2.05150 R14 2.65352 0.00010 -0.00510 0.00439 -0.00071 2.65280 R15 2.05140 0.00063 -0.00619 0.00515 -0.00104 2.05036 R16 2.76594 -0.00147 0.01108 -0.00874 0.00234 2.76828 R17 2.05947 -0.00099 0.00208 -0.00338 -0.00130 2.05817 R18 2.07623 0.00124 -0.00555 0.00445 -0.00109 2.07514 R19 2.06524 0.00024 -0.00498 0.00524 0.00026 2.06550 R20 2.05490 -0.00006 0.00055 -0.00020 0.00035 2.05525 A1 1.86753 0.00047 -0.00365 -0.00892 -0.02122 1.84631 A2 1.95040 -0.00010 -0.01690 0.00972 -0.00557 1.94483 A3 1.94371 0.00047 0.01824 -0.00953 0.01171 1.95542 A4 1.89693 -0.00076 -0.00510 -0.00373 -0.00670 1.89023 A5 1.93286 -0.00015 0.01163 0.00027 0.01465 1.94751 A6 1.87263 0.00004 -0.00419 0.01220 0.00673 1.87936 A7 1.82382 0.00039 -0.00157 -0.01534 -0.02320 1.80061 A8 1.93244 -0.00056 0.00999 -0.00382 0.00755 1.93999 A9 1.94481 0.00073 -0.01340 0.01459 0.00347 1.94828 A10 1.92841 -0.00023 -0.00041 -0.00882 -0.00757 1.92084 A11 1.96296 -0.00061 0.01195 0.00205 0.01603 1.97899 A12 1.87248 0.00026 -0.00607 0.01053 0.00338 1.87585 A13 1.84335 0.00002 -0.01016 -0.00518 -0.01800 1.82535 A14 1.98820 -0.00025 -0.00039 0.00178 0.00279 1.99099 A15 1.93476 -0.00023 0.00876 -0.00800 0.00075 1.93551 A16 1.90185 0.00072 -0.00888 0.01505 0.00717 1.90902 A17 1.90486 -0.00053 0.01057 -0.00515 0.00598 1.91084 A18 1.88914 0.00025 0.00033 0.00151 0.00139 1.89053 A19 1.72165 0.00024 0.01285 -0.01036 -0.00115 1.72049 A20 1.93336 -0.00102 -0.01671 0.00251 -0.01335 1.92001 A21 2.03997 -0.00023 0.01417 0.00383 0.01916 2.05912 A22 1.98358 0.00000 0.01666 0.00007 0.01710 2.00069 A23 1.89140 0.00026 -0.01167 -0.00447 -0.01418 1.87722 A24 1.89190 0.00070 -0.01160 0.00675 -0.00540 1.88650 A25 1.83525 -0.00033 0.00654 0.00170 0.00326 1.83852 A26 2.10703 -0.00024 0.00602 0.00248 0.00841 2.11544 A27 2.03103 -0.00041 0.00492 -0.00060 0.00503 2.03605 A28 1.54570 0.00079 -0.04094 0.00047 -0.03815 1.50755 A29 1.83181 0.00012 0.01788 -0.02249 -0.00286 1.82895 A30 2.00198 0.00038 -0.00248 0.00979 0.00642 2.00840 A31 2.19558 -0.00019 -0.01283 0.01151 -0.00134 2.19424 A32 2.04900 0.00009 0.01532 -0.01291 0.00238 2.05138 A33 2.03709 0.00013 -0.00285 0.00221 -0.00065 2.03643 A34 1.84398 -0.00048 -0.00134 0.00250 0.00114 1.84512 A35 1.93106 0.00067 0.00157 -0.00281 -0.00127 1.92979 A36 1.97266 0.00146 -0.01653 0.01803 0.00147 1.97413 A37 1.84277 -0.00061 0.00930 -0.00645 0.00284 1.84561 A38 1.91495 -0.00076 0.00701 -0.00788 -0.00090 1.91405 A39 1.95071 -0.00045 0.00192 -0.00483 -0.00295 1.94776 D1 -0.36970 0.00030 -0.07407 -0.11943 -0.19298 -0.56267 D2 1.70674 -0.00003 -0.07043 -0.14061 -0.21140 1.49534 D3 -2.49386 0.00039 -0.08017 -0.12035 -0.19975 -2.69362 D4 1.70483 -0.00039 -0.09245 -0.12401 -0.21697 1.48786 D5 -2.50193 -0.00072 -0.08880 -0.14519 -0.23539 -2.73732 D6 -0.41934 -0.00029 -0.09855 -0.12493 -0.22374 -0.64309 D7 -2.48425 -0.00009 -0.09664 -0.10838 -0.20412 -2.68836 D8 -0.40781 -0.00042 -0.09299 -0.12956 -0.22254 -0.63035 D9 1.67477 0.00001 -0.10274 -0.10930 -0.21089 1.46388 D10 -0.08679 0.00006 0.08041 0.10901 0.18883 0.10203 D11 -1.78866 -0.00061 0.12386 0.10649 0.23024 -1.55842 D12 1.93143 -0.00025 0.10943 0.08198 0.19024 2.12167 D13 -2.19564 0.00033 0.10571 0.10463 0.21084 -1.98480 D14 2.38568 -0.00033 0.14915 0.10210 0.25226 2.63794 D15 -0.17742 0.00003 0.13473 0.07759 0.21225 0.03484 D16 2.03461 0.00083 0.10712 0.09189 0.19819 2.23280 D17 0.33274 0.00017 0.15056 0.08937 0.23961 0.57235 D18 -2.23035 0.00053 0.13613 0.06485 0.19960 -2.03075 D19 0.73099 -0.00087 0.02978 0.09155 0.12061 0.85160 D20 2.81749 -0.00011 0.01168 0.10769 0.11905 2.93655 D21 -1.33000 -0.00013 0.01852 0.10484 0.12351 -1.20649 D22 -1.34817 -0.00031 0.01909 0.10927 0.12839 -1.21978 D23 0.73833 0.00044 0.00100 0.12541 0.12683 0.86516 D24 2.87402 0.00042 0.00783 0.12257 0.13129 3.00531 D25 2.84316 -0.00007 0.01911 0.10060 0.11862 2.96178 D26 -1.35352 0.00069 0.00102 0.11674 0.11706 -1.23646 D27 0.78217 0.00066 0.00785 0.11390 0.12152 0.90369 D28 -0.74218 0.00086 0.01774 -0.01682 0.00281 -0.73937 D29 1.34259 0.00059 0.03704 -0.02116 0.01645 1.35905 D30 -2.76238 0.00048 0.01784 -0.00647 0.01264 -2.74974 D31 -2.88480 0.00074 0.02930 -0.02423 0.00614 -2.87866 D32 -0.80003 0.00048 0.04860 -0.02857 0.01978 -0.78024 D33 1.37818 0.00037 0.02939 -0.01388 0.01597 1.39415 D34 1.33872 0.00033 0.02790 -0.03176 -0.00322 1.33550 D35 -2.85969 0.00006 0.04720 -0.03610 0.01042 -2.84927 D36 -0.68148 -0.00004 0.02799 -0.02141 0.00661 -0.67487 D37 0.50061 -0.00062 -0.05842 -0.05778 -0.11693 0.38367 D38 2.62139 -0.00068 -0.06376 -0.05482 -0.11895 2.50244 D39 -1.65090 -0.00005 -0.07592 -0.04671 -0.12291 -1.77380 D40 -1.54617 0.00042 -0.05279 -0.05481 -0.10752 -1.65369 D41 0.57461 0.00036 -0.05813 -0.05184 -0.10953 0.46508 D42 2.58551 0.00099 -0.07029 -0.04374 -0.11349 2.47202 D43 2.63280 -0.00066 -0.04071 -0.06027 -0.10152 2.53128 D44 -1.52961 -0.00072 -0.04605 -0.05730 -0.10354 -1.63314 D45 0.48129 -0.00009 -0.05821 -0.04920 -0.10749 0.37380 D46 -2.85917 0.00046 0.01964 -0.05472 -0.03714 -2.89631 D47 0.34379 -0.00011 0.02735 -0.07093 -0.04561 0.29818 D48 1.55979 0.00040 0.03613 -0.05738 -0.01870 1.54109 D49 -1.52044 -0.00016 0.04384 -0.07360 -0.02717 -1.54761 D50 -0.28710 -0.00014 0.03613 -0.03376 0.00183 -0.28527 D51 2.91586 -0.00070 0.04384 -0.04997 -0.00664 2.90922 D52 2.04153 -0.00019 0.02972 -0.03662 -0.00690 2.03464 D53 -2.25534 -0.00084 0.04060 -0.04414 -0.00356 -2.25890 D54 -0.05264 0.00023 0.03146 -0.03883 -0.00738 -0.06002 D55 -1.16106 0.00037 0.02257 -0.02098 0.00161 -1.15945 D56 0.82526 -0.00028 0.03345 -0.02851 0.00494 0.83020 D57 3.02796 0.00079 0.02431 -0.02320 0.00113 3.02909 Item Value Threshold Converged? Maximum Force 0.002114 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.518446 0.001800 NO RMS Displacement 0.121005 0.001200 NO Predicted change in Energy=-4.316858D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093729 -0.529794 0.042240 2 6 0 0.068444 0.371362 1.277246 3 6 0 1.408746 -0.066192 1.852321 4 6 0 2.362189 -0.066308 0.652112 5 6 0 1.332869 -0.775698 -0.487729 6 6 0 1.919914 0.089394 -1.424561 7 6 0 3.126100 -0.189378 -2.207737 8 1 0 2.803095 -0.201816 -3.257199 9 1 0 3.836656 0.637115 -2.125866 10 1 0 3.588228 -1.141096 -1.955685 11 1 0 1.471112 1.073624 -1.551419 12 1 0 1.657918 -1.809035 -0.549270 13 1 0 2.667196 0.957559 0.416217 14 1 0 3.256341 -0.679043 0.712026 15 1 0 1.799899 0.598179 2.625774 16 1 0 1.344373 -1.074560 2.266418 17 1 0 0.108710 1.425257 0.993576 18 1 0 -0.762109 0.251189 1.974662 19 1 0 -0.531082 -1.491719 0.306176 20 1 0 -0.730349 -0.073564 -0.716357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537408 0.000000 3 C 2.397656 1.522687 0.000000 4 C 2.572605 2.417356 1.532825 0.000000 5 C 1.541596 2.455535 2.446424 1.691737 0.000000 6 C 2.567033 3.287432 3.320159 2.128948 1.403802 7 C 3.942788 4.669988 4.410051 2.962675 2.553013 8 H 4.402892 5.326165 5.298093 3.936429 3.187611 9 H 4.637919 5.084410 4.713317 3.222735 3.308849 10 H 4.233462 5.012809 4.517352 3.075541 2.715705 11 H 2.749441 3.234501 3.590058 2.636098 2.137881 12 H 2.248246 3.258331 2.977789 2.230788 1.085003 13 H 3.158288 2.799734 2.166600 1.094065 2.366797 14 H 3.419629 3.403750 2.255984 1.085607 2.269031 15 H 3.395998 2.206334 1.092071 2.157094 3.435049 16 H 2.704048 2.167290 1.091982 2.158357 2.770340 17 H 2.183631 1.092147 2.156840 2.723882 2.921820 18 H 2.188818 1.091169 2.197342 3.407518 3.392168 19 H 1.089146 2.184829 2.861053 3.243838 2.148787 20 H 1.090367 2.193281 3.342737 3.381797 2.191376 6 7 8 9 10 6 C 0.000000 7 C 1.464910 0.000000 8 H 2.055085 1.098115 0.000000 9 H 2.113227 1.093016 1.746988 0.000000 10 H 2.139970 1.087594 1.786790 1.803528 0.000000 11 H 1.089139 2.182867 2.512093 2.473121 3.090404 12 H 2.106849 2.743968 3.350741 3.635410 2.479969 13 H 2.168087 2.900205 3.854426 2.816471 3.298268 14 H 2.634679 2.963402 4.023422 3.181614 2.727696 15 H 4.083929 5.073646 6.021276 5.169911 5.216605 16 H 3.912718 4.896546 5.779265 5.332305 4.781786 17 H 3.303389 4.686159 5.289250 4.924396 5.233675 18 H 4.332914 5.727541 6.347304 6.173485 6.025904 19 H 3.391571 4.625022 5.047596 5.433590 4.712501 20 H 2.748091 4.136402 4.354027 4.832113 4.617972 11 12 13 14 15 11 H 0.000000 12 H 3.057601 0.000000 13 H 2.305576 3.099169 0.000000 14 H 3.373732 2.328670 1.764387 0.000000 15 H 4.217000 3.986947 2.400729 2.723041 0.000000 16 H 4.382538 2.926750 3.050018 2.495635 1.770507 17 H 2.908055 3.903981 2.664195 3.796700 2.491637 18 H 4.254048 4.058484 3.832472 4.313644 2.666128 19 H 3.747055 2.371539 4.029895 3.894834 3.896368 20 H 2.619122 2.956958 3.726828 4.277918 4.245379 16 17 18 19 20 16 H 0.000000 17 H 3.065302 0.000000 18 H 2.505992 1.760481 0.000000 19 H 2.744796 3.064409 2.423829 0.000000 20 H 3.768742 2.423707 2.710731 1.759672 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968109 -1.273096 0.242939 2 6 0 -1.916848 -0.314581 -0.495143 3 6 0 -1.590341 1.039185 0.120720 4 6 0 -0.060962 1.127976 0.069062 5 6 0 0.299985 -0.452718 0.551863 6 6 0 1.366827 -0.392218 -0.358547 7 6 0 2.714707 0.100791 -0.065080 8 1 0 3.382385 -0.760563 -0.199739 9 1 0 3.025452 0.836470 -0.811336 10 1 0 2.816719 0.488457 0.945943 11 1 0 1.169277 -0.693304 -1.386431 12 1 0 0.581238 -0.365978 1.596183 13 1 0 0.265318 1.381033 -0.944092 14 1 0 0.433691 1.802707 0.760872 15 1 0 -2.020888 1.887843 -0.415031 16 1 0 -1.922916 1.084771 1.159826 17 1 0 -1.706299 -0.299156 -1.566692 18 1 0 -2.960758 -0.606730 -0.370437 19 1 0 -1.396456 -1.608933 1.186322 20 1 0 -0.738325 -2.158647 -0.350273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2886792 1.8516629 1.5613136 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 316.8580365500 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 -0.968109 -1.273096 0.242939 2 C 2 1.9255 1.100 -1.916848 -0.314581 -0.495143 3 C 3 1.9255 1.100 -1.590341 1.039185 0.120720 4 C 4 1.9255 1.100 -0.060962 1.127976 0.069062 5 C 5 1.9255 1.100 0.299985 -0.452718 0.551863 6 C 6 1.9255 1.100 1.366827 -0.392218 -0.358547 7 C 7 1.9255 1.100 2.714707 0.100791 -0.065080 8 H 8 1.4430 1.100 3.382385 -0.760563 -0.199739 9 H 9 1.4430 1.100 3.025452 0.836470 -0.811336 10 H 10 1.4430 1.100 2.816719 0.488457 0.945943 11 H 11 1.4430 1.100 1.169277 -0.693304 -1.386431 12 H 12 1.4430 1.100 0.581238 -0.365978 1.596183 13 H 13 1.4430 1.100 0.265318 1.381033 -0.944092 14 H 14 1.4430 1.100 0.433691 1.802707 0.760872 15 H 15 1.4430 1.100 -2.020888 1.887843 -0.415031 16 H 16 1.4430 1.100 -1.922916 1.084771 1.159826 17 H 17 1.4430 1.100 -1.706299 -0.299156 -1.566692 18 H 18 1.4430 1.100 -2.960758 -0.606730 -0.370437 19 H 19 1.4430 1.100 -1.396456 -1.608933 1.186322 20 H 20 1.4430 1.100 -0.738325 -2.158647 -0.350273 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.68D-06 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999947 -0.007330 0.004148 0.005904 Ang= -1.18 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1409. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1172 128. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 1409. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1028 469. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -274.433410594 A.U. after 11 cycles NFock= 11 Conv=0.22D-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 0.002786753 0.004080896 -0.003306975 2 6 -0.004553913 -0.004320163 0.002692229 3 6 0.002857369 0.004416840 0.002950964 4 6 0.002275460 -0.001198706 0.000448058 5 6 -0.001052147 -0.000525483 -0.002889269 6 6 -0.000295815 0.001727396 0.002424905 7 6 -0.000675884 -0.000235171 0.002695721 8 1 -0.000117825 -0.000116566 -0.001147690 9 1 0.000152378 -0.000196997 -0.001078362 10 1 0.000155517 -0.000127383 -0.001099965 11 1 -0.000271214 -0.000926844 -0.000612435 12 1 -0.000973172 -0.000872275 -0.000766739 13 1 -0.000561507 -0.000011109 0.000942089 14 1 -0.001118463 -0.001061836 0.000484091 15 1 -0.000732555 0.000406096 -0.000391947 16 1 0.000228803 -0.000038361 -0.000682265 17 1 -0.000172338 -0.000007501 -0.000719916 18 1 0.001177357 0.000379286 0.000489694 19 1 0.000319551 -0.000192418 0.000726126 20 1 0.000571643 -0.001179700 -0.001158315 ------------------------------------------------------------------- Cartesian Forces: Max 0.004553913 RMS 0.001684844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002922725 RMS 0.000802482 Search for a local minimum. Step number 32 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 31 32 DE= -1.33D-04 DEPred=-4.32D-04 R= 3.07D-01 Trust test= 3.07D-01 RLast= 1.04D+00 DXMaxT set to 8.55D-01 ITU= 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00063 0.00274 0.00474 0.01402 0.01695 Eigenvalues --- 0.01930 0.02480 0.02597 0.04159 0.04448 Eigenvalues --- 0.04801 0.04969 0.05049 0.05154 0.05494 Eigenvalues --- 0.05817 0.05850 0.05940 0.06610 0.06791 Eigenvalues --- 0.07106 0.07227 0.08009 0.08614 0.09354 Eigenvalues --- 0.10552 0.11130 0.14998 0.15791 0.15987 Eigenvalues --- 0.16959 0.17767 0.19798 0.20216 0.24159 Eigenvalues --- 0.26150 0.28159 0.28771 0.30757 0.31555 Eigenvalues --- 0.31711 0.31884 0.31917 0.31941 0.31975 Eigenvalues --- 0.31990 0.32118 0.32234 0.32351 0.33058 Eigenvalues --- 0.33747 0.34815 0.36936 0.41228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 RFO step: Lambda=-1.13518013D-03. DidBck=T Rises=F RFO-DIIS coefs: 0.66634 1.61935 -1.28570 Iteration 1 RMS(Cart)= 0.04272381 RMS(Int)= 0.00125683 Iteration 2 RMS(Cart)= 0.00115950 RMS(Int)= 0.00089660 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00089660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90528 0.00121 -0.00269 -0.00152 -0.00431 2.90097 R2 2.91319 -0.00205 -0.00666 0.00068 -0.00677 2.90643 R3 2.05819 0.00021 0.00133 0.00038 0.00171 2.05990 R4 2.06050 -0.00002 0.00037 -0.00032 0.00004 2.06054 R5 2.87746 0.00133 -0.00540 0.00859 0.00397 2.88143 R6 2.06386 0.00018 0.00242 -0.00125 0.00117 2.06503 R7 2.06201 -0.00063 0.00135 -0.00205 -0.00070 2.06131 R8 2.89662 0.00079 0.00505 0.00237 0.00794 2.90456 R9 2.06372 -0.00029 0.00068 -0.00238 -0.00170 2.06201 R10 2.06355 -0.00024 0.00103 -0.00052 0.00051 2.06406 R11 3.19692 0.00292 -0.02344 0.01846 -0.00535 3.19157 R12 2.06748 -0.00037 0.00406 -0.00255 0.00151 2.06899 R13 2.05150 -0.00029 0.00041 -0.00122 -0.00081 2.05069 R14 2.65280 -0.00117 -0.00468 0.01242 0.00774 2.66054 R15 2.05036 0.00058 -0.00561 0.00391 -0.00171 2.04865 R16 2.76828 0.00006 0.00988 -0.01036 -0.00048 2.76780 R17 2.05817 -0.00065 0.00244 -0.00356 -0.00112 2.05706 R18 2.07514 0.00114 -0.00497 0.00676 0.00179 2.07692 R19 2.06550 -0.00014 -0.00488 0.00498 0.00010 2.06560 R20 2.05525 -0.00008 0.00041 -0.00030 0.00011 2.05537 A1 1.84631 0.00185 0.00357 0.00821 0.00689 1.85320 A2 1.94483 -0.00102 -0.01441 0.00121 -0.01246 1.93237 A3 1.95542 0.00065 0.01365 -0.00392 0.01145 1.96687 A4 1.89023 -0.00092 -0.00267 -0.00746 -0.00929 1.88094 A5 1.94751 -0.00101 0.00631 -0.00939 -0.00163 1.94588 A6 1.87936 0.00037 -0.00628 0.01072 0.00392 1.88328 A7 1.80061 0.00014 0.00623 0.00668 0.00998 1.81060 A8 1.93999 -0.00129 0.00709 -0.01455 -0.00663 1.93336 A9 1.94828 0.00142 -0.01406 0.01475 0.00190 1.95018 A10 1.92084 -0.00004 0.00214 -0.00983 -0.00679 1.91404 A11 1.97899 -0.00038 0.00616 -0.01044 -0.00347 1.97553 A12 1.87585 0.00009 -0.00696 0.01196 0.00449 1.88034 A13 1.82535 -0.00031 -0.00378 0.01537 0.00973 1.83509 A14 1.99099 0.00025 -0.00131 -0.00898 -0.00971 1.98128 A15 1.93551 -0.00039 0.00819 -0.01177 -0.00328 1.93223 A16 1.90902 0.00099 -0.01094 0.01400 0.00376 1.91278 A17 1.91084 -0.00086 0.00818 -0.01432 -0.00563 1.90521 A18 1.89053 0.00027 -0.00014 0.00560 0.00512 1.89565 A19 1.72049 0.00109 0.01275 0.00964 0.01935 1.73984 A20 1.92001 -0.00099 -0.01163 -0.00326 -0.01437 1.90565 A21 2.05912 -0.00043 0.00725 -0.00865 -0.00023 2.05890 A22 2.00069 -0.00046 0.01033 -0.00848 0.00268 2.00337 A23 1.87722 -0.00005 -0.00650 -0.00601 -0.01134 1.86588 A24 1.88650 0.00079 -0.00936 0.01465 0.00489 1.89139 A25 1.83852 -0.00107 0.00521 0.00047 0.00259 1.84111 A26 2.11544 -0.00068 0.00299 -0.00960 -0.00677 2.10866 A27 2.03605 -0.00017 0.00306 -0.00769 -0.00443 2.03162 A28 1.50755 0.00131 -0.02667 0.03369 0.00849 1.51604 A29 1.82895 0.00067 0.01816 -0.00745 0.01164 1.84059 A30 2.00840 0.00043 -0.00453 0.00423 -0.00077 2.00763 A31 2.19424 -0.00009 -0.01190 0.00753 -0.00447 2.18977 A32 2.05138 0.00006 0.01395 -0.00576 0.00809 2.05947 A33 2.03643 0.00007 -0.00252 -0.00012 -0.00274 2.03369 A34 1.84512 -0.00030 -0.00167 -0.00295 -0.00463 1.84050 A35 1.92979 0.00115 0.00193 0.00205 0.00393 1.93372 A36 1.97413 0.00105 -0.01640 0.01933 0.00288 1.97701 A37 1.84561 -0.00075 0.00800 -0.01733 -0.00934 1.83627 A38 1.91405 -0.00082 0.00705 -0.00541 0.00163 1.91568 A39 1.94776 -0.00048 0.00283 0.00135 0.00410 1.95186 D1 -0.56267 0.00099 -0.00691 0.00483 -0.00172 -0.56440 D2 1.49534 0.00041 0.00275 -0.00977 -0.00722 1.48812 D3 -2.69362 0.00061 -0.01052 0.00548 -0.00477 -2.69838 D4 1.48786 0.00044 -0.01659 0.00139 -0.01526 1.47260 D5 -2.73732 -0.00013 -0.00693 -0.01320 -0.02075 -2.75807 D6 -0.64309 0.00006 -0.02020 0.00204 -0.01830 -0.66139 D7 -2.68836 0.00065 -0.02491 0.01328 -0.01111 -2.69947 D8 -0.63035 0.00007 -0.01526 -0.00131 -0.01661 -0.64696 D9 1.46388 0.00027 -0.02852 0.01393 -0.01416 1.44972 D10 0.10203 -0.00027 0.01440 0.02469 0.03868 0.14072 D11 -1.55842 -0.00096 0.04239 -0.01337 0.02901 -1.52941 D12 2.12167 -0.00026 0.04186 0.01154 0.05254 2.17421 D13 -1.98480 0.00040 0.03140 0.02266 0.05431 -1.93049 D14 2.63794 -0.00029 0.05939 -0.01540 0.04463 2.68257 D15 0.03484 0.00041 0.05886 0.00950 0.06816 0.10300 D16 2.23280 0.00112 0.03697 0.01973 0.05626 2.28906 D17 0.57235 0.00043 0.06497 -0.01834 0.04658 0.61893 D18 -2.03075 0.00113 0.06443 0.00657 0.07012 -1.96063 D19 0.85160 -0.00224 -0.01158 -0.03487 -0.04694 0.80467 D20 2.93655 -0.00110 -0.02848 -0.01251 -0.04132 2.89523 D21 -1.20649 -0.00085 -0.02339 -0.02088 -0.04420 -1.25069 D22 -1.21978 -0.00080 -0.02446 -0.01701 -0.04145 -1.26123 D23 0.86516 0.00035 -0.04136 0.00535 -0.03583 0.82933 D24 3.00531 0.00059 -0.03627 -0.00301 -0.03871 2.96660 D25 2.96178 -0.00063 -0.02118 -0.01824 -0.04004 2.92174 D26 -1.23646 0.00052 -0.03808 0.00412 -0.03442 -1.27088 D27 0.90369 0.00076 -0.03299 -0.00425 -0.03730 0.86639 D28 -0.73937 0.00141 0.01614 0.04723 0.06438 -0.67500 D29 1.35905 0.00107 0.03016 0.04128 0.07154 1.43059 D30 -2.74974 0.00094 0.01295 0.05175 0.06538 -2.68436 D31 -2.87866 0.00077 0.02615 0.04146 0.06818 -2.81048 D32 -0.78024 0.00043 0.04018 0.03551 0.07535 -0.70490 D33 1.39415 0.00030 0.02296 0.04597 0.06919 1.46334 D34 1.33550 0.00037 0.02793 0.03483 0.06307 1.39857 D35 -2.84927 0.00002 0.04195 0.02888 0.07024 -2.77903 D36 -0.67487 -0.00011 0.02474 0.03935 0.06408 -0.61079 D37 0.38367 -0.00044 -0.01721 -0.04353 -0.06133 0.32234 D38 2.50244 -0.00088 -0.02168 -0.04395 -0.06570 2.43674 D39 -1.77380 -0.00005 -0.03206 -0.03115 -0.06349 -1.83729 D40 -1.65369 0.00026 -0.01493 -0.04201 -0.05707 -1.71075 D41 0.46508 -0.00018 -0.01940 -0.04243 -0.06143 0.40364 D42 2.47202 0.00065 -0.02978 -0.02963 -0.05922 2.41280 D43 2.53128 -0.00042 -0.00531 -0.05094 -0.05686 2.47442 D44 -1.63314 -0.00086 -0.00978 -0.05136 -0.06123 -1.69437 D45 0.37380 -0.00004 -0.02016 -0.03856 -0.05901 0.31479 D46 -2.89631 0.00095 0.03129 0.00670 0.03678 -2.85952 D47 0.29818 -0.00000 0.04155 -0.03167 0.00859 0.30677 D48 1.54109 0.00148 0.04101 -0.01345 0.02933 1.57042 D49 -1.54761 0.00052 0.05126 -0.05182 0.00114 -1.54647 D50 -0.28527 0.00010 0.03416 -0.02119 0.01253 -0.27274 D51 2.90922 -0.00085 0.04441 -0.05955 -0.01566 2.89356 D52 2.03464 -0.00053 0.03091 -0.01364 0.01731 2.05194 D53 -2.25890 -0.00102 0.04027 -0.03451 0.00578 -2.25313 D54 -0.06002 0.00008 0.03275 -0.01611 0.01670 -0.04331 D55 -1.15945 0.00042 0.02119 0.02427 0.04542 -1.11402 D56 0.83020 -0.00007 0.03055 0.00341 0.03389 0.86409 D57 3.02909 0.00103 0.02302 0.02181 0.04482 3.07390 Item Value Threshold Converged? Maximum Force 0.002923 0.000450 NO RMS Force 0.000802 0.000300 NO Maximum Displacement 0.157168 0.001800 NO RMS Displacement 0.042625 0.001200 NO Predicted change in Energy=-6.165893D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080853 -0.545158 0.039215 2 6 0 0.060270 0.369842 1.263744 3 6 0 1.402093 -0.034022 1.864891 4 6 0 2.370580 -0.105498 0.673517 5 6 0 1.345288 -0.781315 -0.485990 6 6 0 1.930383 0.106652 -1.408681 7 6 0 3.114430 -0.173403 -2.224046 8 1 0 2.769683 -0.127088 -3.266610 9 1 0 3.849741 0.629789 -2.129185 10 1 0 3.552690 -1.148675 -2.024640 11 1 0 1.487401 1.094931 -1.518256 12 1 0 1.658796 -1.814662 -0.581799 13 1 0 2.727415 0.902649 0.438917 14 1 0 3.230590 -0.762213 0.755496 15 1 0 1.780432 0.676093 2.601945 16 1 0 1.335206 -1.019028 2.332121 17 1 0 0.093681 1.419441 0.961485 18 1 0 -0.774098 0.249817 1.956033 19 1 0 -0.494143 -1.512188 0.326025 20 1 0 -0.725066 -0.120490 -0.731238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535126 0.000000 3 C 2.406965 1.524785 0.000000 4 C 2.570051 2.431429 1.537026 0.000000 5 C 1.538014 2.457235 2.467452 1.688908 0.000000 6 C 2.562485 3.272376 3.318909 2.138768 1.407900 7 C 3.933241 4.667728 4.435193 2.992289 2.553480 8 H 4.385067 5.302072 5.311428 3.960347 3.191984 9 H 4.640261 5.093096 4.731202 3.253260 3.311131 10 H 4.222127 5.031536 4.582136 3.125004 2.715699 11 H 2.752277 3.209670 3.567562 2.650454 2.146176 12 H 2.241356 3.276183 3.036918 2.236894 1.084099 13 H 3.184693 2.842161 2.160378 1.094864 2.366741 14 H 3.394971 3.404525 2.259297 1.085178 2.257436 15 H 3.394617 2.200801 1.091171 2.162868 3.442199 16 H 2.736274 2.166991 1.092252 2.158125 2.828137 17 H 2.177314 1.092765 2.154214 2.755474 2.916339 18 H 2.187868 1.090798 2.196515 3.414689 3.393893 19 H 1.090054 2.174564 2.854609 3.210322 2.139404 20 H 1.090390 2.199348 3.357404 3.399498 2.187053 6 7 8 9 10 6 C 0.000000 7 C 1.464656 0.000000 8 H 2.052062 1.099060 0.000000 9 H 2.115829 1.093068 1.741586 0.000000 10 H 2.141759 1.087654 1.788639 1.806129 0.000000 11 H 1.088548 2.180375 2.488839 2.483998 3.091216 12 H 2.109251 2.740361 3.360087 3.629047 2.472278 13 H 2.163906 2.898110 3.846177 2.815887 3.310305 14 H 2.670043 3.039386 4.097945 3.262269 2.825289 15 H 4.053625 5.078523 6.005303 5.164086 5.279770 16 H 3.951581 4.963807 5.847997 5.380031 4.890338 17 H 3.273313 4.670084 5.237321 4.927858 5.241842 18 H 4.319261 5.724756 6.322692 6.181689 6.043395 19 H 3.392370 4.617035 5.047582 5.430051 4.694105 20 H 2.749897 4.119831 4.317572 4.842111 4.585766 11 12 13 14 15 11 H 0.000000 12 H 3.061382 0.000000 13 H 2.324895 3.093151 0.000000 14 H 3.414330 2.316581 1.767816 0.000000 15 H 4.151789 4.044118 2.372087 2.753372 0.000000 16 H 4.395156 3.037874 3.035672 2.478746 1.773264 17 H 2.863019 3.910337 2.734356 3.826519 2.467550 18 H 4.230754 4.076965 3.871488 4.301514 2.669183 19 H 3.758319 2.356009 4.027730 3.823682 3.891282 20 H 2.644174 2.928370 3.786251 4.274272 4.245253 16 17 18 19 20 16 H 0.000000 17 H 3.060418 0.000000 18 H 2.490096 1.763572 0.000000 19 H 2.759374 3.056763 2.416602 0.000000 20 H 3.799508 2.430441 2.713108 1.762939 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950441 -1.274499 0.255410 2 6 0 -1.907137 -0.341565 -0.500222 3 6 0 -1.611324 1.033873 0.087685 4 6 0 -0.078074 1.138724 0.112252 5 6 0 0.307823 -0.443708 0.558797 6 6 0 1.362575 -0.366515 -0.370569 7 6 0 2.720694 0.097342 -0.078052 8 1 0 3.372997 -0.765750 -0.271719 9 1 0 3.033360 0.859943 -0.796020 10 1 0 2.848710 0.431917 0.948915 11 1 0 1.157889 -0.652382 -1.400772 12 1 0 0.607819 -0.385426 1.598931 13 1 0 0.278206 1.435587 -0.879547 14 1 0 0.375459 1.793998 0.848821 15 1 0 -2.024992 1.856078 -0.498414 16 1 0 -1.992100 1.107502 1.108764 17 1 0 -1.683049 -0.340302 -1.569763 18 1 0 -2.947644 -0.645724 -0.379090 19 1 0 -1.383493 -1.582115 1.207280 20 1 0 -0.707856 -2.175239 -0.309188 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2554315 1.8453980 1.5583243 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 316.4544073521 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 -0.950441 -1.274499 0.255410 2 C 2 1.9255 1.100 -1.907137 -0.341565 -0.500222 3 C 3 1.9255 1.100 -1.611324 1.033873 0.087685 4 C 4 1.9255 1.100 -0.078074 1.138724 0.112252 5 C 5 1.9255 1.100 0.307823 -0.443708 0.558797 6 C 6 1.9255 1.100 1.362575 -0.366515 -0.370569 7 C 7 1.9255 1.100 2.720694 0.097342 -0.078052 8 H 8 1.4430 1.100 3.372997 -0.765750 -0.271719 9 H 9 1.4430 1.100 3.033360 0.859943 -0.796020 10 H 10 1.4430 1.100 2.848710 0.431917 0.948915 11 H 11 1.4430 1.100 1.157889 -0.652382 -1.400772 12 H 12 1.4430 1.100 0.607819 -0.385426 1.598931 13 H 13 1.4430 1.100 0.278206 1.435587 -0.879547 14 H 14 1.4430 1.100 0.375459 1.793998 0.848821 15 H 15 1.4430 1.100 -2.024992 1.856078 -0.498414 16 H 16 1.4430 1.100 -1.992100 1.107502 1.108764 17 H 17 1.4430 1.100 -1.683049 -0.340302 -1.569763 18 H 18 1.4430 1.100 -2.947644 -0.645724 -0.379090 19 H 19 1.4430 1.100 -1.383493 -1.582115 1.207280 20 H 20 1.4430 1.100 -0.707856 -2.175239 -0.309188 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.00D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000043 0.000466 -0.003311 Ang= -0.38 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= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1408. Iteration 1 A*A^-1 deviation from orthogonality is 1.30D-15 for 1295 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1408. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 923 765. Error on total polarization charges = 0.00942 SCF Done: E(RB3LYP) = -274.434111796 A.U. after 10 cycles NFock= 10 Conv=0.21D-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 0.001870718 0.000889610 -0.001248101 2 6 -0.002330601 -0.001250234 0.000938428 3 6 0.001909803 0.001555541 0.000920713 4 6 -0.000372977 0.000623072 0.001123458 5 6 0.000271095 0.002218168 -0.002843541 6 6 -0.000302435 -0.001557795 0.001679715 7 6 -0.000754812 0.000096897 0.002578761 8 1 -0.000291334 -0.000372982 -0.000790009 9 1 0.000303988 -0.000134892 -0.000610310 10 1 0.000288041 0.000336335 -0.000813825 11 1 -0.000272958 -0.000302113 0.000720693 12 1 -0.000345041 -0.001072434 -0.001001166 13 1 0.000335297 -0.000604352 -0.000346574 14 1 -0.000387703 -0.000392970 0.000461311 15 1 -0.000293356 -0.000135894 0.000014358 16 1 0.000341053 0.000052325 -0.000512189 17 1 -0.000762186 0.000018830 -0.000130535 18 1 0.000925069 0.000719636 0.000402438 19 1 -0.000356249 0.000127200 -0.000220255 20 1 0.000224587 -0.000813948 -0.000323370 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843541 RMS 0.000982916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502176 RMS 0.000557381 Search for a local minimum. Step number 33 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 32 33 DE= -7.01D-04 DEPred=-6.17D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.4372D+00 1.0687D+00 Trust test= 1.14D+00 RLast= 3.56D-01 DXMaxT set to 1.07D+00 ITU= 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00057 0.00301 0.00404 0.01293 0.01771 Eigenvalues --- 0.01912 0.02505 0.02697 0.04158 0.04422 Eigenvalues --- 0.04789 0.04968 0.04978 0.05152 0.05553 Eigenvalues --- 0.05602 0.05826 0.05945 0.06632 0.06961 Eigenvalues --- 0.07175 0.07320 0.08074 0.08522 0.09403 Eigenvalues --- 0.10759 0.11171 0.15025 0.15814 0.16007 Eigenvalues --- 0.16268 0.17798 0.19637 0.20384 0.24445 Eigenvalues --- 0.26306 0.28049 0.28789 0.30710 0.31563 Eigenvalues --- 0.31711 0.31898 0.31917 0.31923 0.31976 Eigenvalues --- 0.31988 0.32107 0.32252 0.32393 0.32966 Eigenvalues --- 0.33757 0.34771 0.37264 0.41086 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 RFO step: Lambda=-5.97701104D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.84566 -0.73506 0.39298 -0.50358 Iteration 1 RMS(Cart)= 0.07313667 RMS(Int)= 0.00240582 Iteration 2 RMS(Cart)= 0.00286899 RMS(Int)= 0.00121886 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00121886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90097 0.00126 -0.00760 0.00236 -0.00501 2.89595 R2 2.90643 -0.00091 -0.00675 0.00588 -0.00192 2.90451 R3 2.05990 -0.00004 0.00197 -0.00080 0.00117 2.06108 R4 2.06054 -0.00022 -0.00018 -0.00125 -0.00142 2.05911 R5 2.88143 0.00119 -0.00069 0.00304 0.00355 2.88498 R6 2.06503 0.00004 0.00212 -0.00120 0.00092 2.06595 R7 2.06131 -0.00053 0.00006 -0.00137 -0.00131 2.06000 R8 2.90456 -0.00027 0.00927 -0.00262 0.00724 2.91179 R9 2.06201 -0.00017 -0.00135 -0.00075 -0.00210 2.05991 R10 2.06406 -0.00030 0.00090 -0.00202 -0.00112 2.06293 R11 3.19157 0.00119 -0.00795 0.02000 0.01117 3.20274 R12 2.06899 -0.00037 0.00326 -0.00303 0.00023 2.06923 R13 2.05069 -0.00004 -0.00071 -0.00036 -0.00107 2.04962 R14 2.66054 -0.00350 0.00455 -0.01179 -0.00724 2.65330 R15 2.04865 0.00101 -0.00389 0.00572 0.00183 2.05048 R16 2.76780 -0.00055 0.00403 -0.00540 -0.00137 2.76643 R17 2.05706 -0.00024 -0.00030 -0.00091 -0.00121 2.05585 R18 2.07692 0.00082 -0.00070 0.00436 0.00366 2.08058 R19 2.06560 0.00004 -0.00176 0.00080 -0.00097 2.06463 R20 2.05537 -0.00032 0.00034 -0.00153 -0.00119 2.05418 A1 1.85320 0.00070 0.00211 0.00363 -0.00042 1.85278 A2 1.93237 -0.00002 -0.01753 0.01068 -0.00584 1.92653 A3 1.96687 0.00009 0.01786 -0.01140 0.00860 1.97547 A4 1.88094 -0.00043 -0.01052 0.00606 -0.00315 1.87780 A5 1.94588 -0.00023 0.00462 -0.00725 -0.00076 1.94512 A6 1.88328 -0.00014 0.00248 -0.00080 0.00090 1.88418 A7 1.81060 -0.00024 0.00529 -0.00215 -0.00034 1.81026 A8 1.93336 -0.00048 -0.00101 0.00081 0.00052 1.93388 A9 1.95018 0.00099 -0.00306 0.00714 0.00545 1.95563 A10 1.91404 0.00024 -0.00673 0.00405 -0.00175 1.91229 A11 1.97553 -0.00021 0.00335 -0.00797 -0.00350 1.97203 A12 1.88034 -0.00031 0.00188 -0.00171 -0.00044 1.87989 A13 1.83509 -0.00006 0.00241 0.00720 0.00713 1.84222 A14 1.98128 0.00007 -0.00805 0.00368 -0.00335 1.97794 A15 1.93223 0.00001 0.00061 -0.00581 -0.00492 1.92731 A16 1.91278 0.00043 0.00062 0.00542 0.00704 1.91983 A17 1.90521 -0.00053 -0.00011 -0.00889 -0.00848 1.89673 A18 1.89565 0.00005 0.00461 -0.00181 0.00238 1.89803 A19 1.73984 0.00062 0.02108 0.00052 0.01669 1.75652 A20 1.90565 0.00011 -0.01993 0.01408 -0.00472 1.90092 A21 2.05890 -0.00043 0.00727 -0.00736 0.00143 2.06033 A22 2.00337 -0.00050 0.01044 -0.00571 0.00587 2.00923 A23 1.86588 0.00002 -0.01556 0.00004 -0.01354 1.85233 A24 1.89139 0.00015 -0.00083 -0.00239 -0.00404 1.88735 A25 1.84111 -0.00037 0.00502 -0.00469 -0.00430 1.83681 A26 2.10866 -0.00004 -0.00253 0.00335 0.00057 2.10923 A27 2.03162 -0.00028 -0.00133 0.00247 0.00189 2.03351 A28 1.51604 0.00005 -0.01247 -0.01557 -0.02594 1.49010 A29 1.84059 0.00062 0.01627 0.00197 0.01979 1.86038 A30 2.00763 0.00020 -0.00087 0.00410 0.00283 2.01047 A31 2.18977 0.00055 -0.00876 0.01074 0.00181 2.19158 A32 2.05947 -0.00104 0.01288 -0.01438 -0.00167 2.05780 A33 2.03369 0.00050 -0.00346 0.00374 0.00011 2.03380 A34 1.84050 -0.00035 -0.00429 -0.00947 -0.01373 1.82676 A35 1.93372 0.00083 0.00378 0.01076 0.01445 1.94817 A36 1.97701 0.00099 -0.00364 0.01272 0.00897 1.98598 A37 1.83627 -0.00027 -0.00408 0.00123 -0.00279 1.83348 A38 1.91568 -0.00067 0.00392 -0.01255 -0.00862 1.90706 A39 1.95186 -0.00064 0.00386 -0.00435 -0.00067 1.95119 D1 -0.56440 0.00053 -0.05073 -0.00656 -0.05685 -0.62124 D2 1.48812 0.00045 -0.05604 -0.00264 -0.05884 1.42928 D3 -2.69838 0.00039 -0.05635 0.00052 -0.05537 -2.75376 D4 1.47260 0.00041 -0.07175 0.00820 -0.06380 1.40881 D5 -2.75807 0.00033 -0.07706 0.01212 -0.06579 -2.82386 D6 -0.66139 0.00027 -0.07737 0.01528 -0.06232 -0.72371 D7 -2.69947 0.00028 -0.06840 0.00691 -0.06088 -2.76035 D8 -0.64696 0.00020 -0.07372 0.01084 -0.06287 -0.70983 D9 1.44972 0.00015 -0.07403 0.01400 -0.05941 1.39032 D10 0.14072 -0.00007 0.08391 0.01454 0.09800 0.23872 D11 -1.52941 0.00012 0.09669 0.03522 0.13185 -1.39756 D12 2.17421 0.00030 0.10673 0.01513 0.12081 2.29502 D13 -1.93049 -0.00020 0.10910 -0.00288 0.10659 -1.82390 D14 2.68257 -0.00002 0.12187 0.01780 0.14044 2.82301 D15 0.10300 0.00016 0.13191 -0.00229 0.12941 0.23241 D16 2.28906 0.00036 0.10988 -0.00149 0.10786 2.39693 D17 0.61893 0.00055 0.12266 0.01919 0.14172 0.76065 D18 -1.96063 0.00073 0.13269 -0.00090 0.13068 -1.82995 D19 0.80467 -0.00097 -0.01513 -0.00188 -0.01772 0.78694 D20 2.89523 -0.00045 -0.01737 0.01156 -0.00626 2.88897 D21 -1.25069 -0.00032 -0.01674 0.00746 -0.00926 -1.25994 D22 -1.26123 -0.00040 -0.01366 -0.00357 -0.01732 -1.27856 D23 0.82933 0.00013 -0.01590 0.00987 -0.00586 0.82347 D24 2.96660 0.00026 -0.01527 0.00578 -0.00886 2.95774 D25 2.92174 -0.00003 -0.01353 0.00106 -0.01322 2.90852 D26 -1.27088 0.00049 -0.01578 0.01450 -0.00176 -1.27264 D27 0.86639 0.00062 -0.01514 0.01040 -0.00475 0.86163 D28 -0.67500 0.00050 0.06144 0.01014 0.07278 -0.60222 D29 1.43059 0.00030 0.07629 0.00963 0.08600 1.51660 D30 -2.68436 0.00026 0.06341 0.01297 0.07744 -2.60693 D31 -2.81048 0.00022 0.06938 -0.00148 0.06859 -2.74189 D32 -0.70490 0.00001 0.08423 -0.00199 0.08182 -0.62308 D33 1.46334 -0.00003 0.07136 0.00134 0.07325 1.53659 D34 1.39857 0.00022 0.06350 0.00282 0.06664 1.46521 D35 -2.77903 0.00002 0.07834 0.00232 0.07987 -2.69916 D36 -0.61079 -0.00002 0.06547 0.00565 0.07130 -0.53950 D37 0.32234 -0.00014 -0.08682 -0.01602 -0.10326 0.21908 D38 2.43674 -0.00020 -0.09275 -0.01753 -0.11029 2.32645 D39 -1.83729 0.00006 -0.09590 -0.01748 -0.11357 -1.95086 D40 -1.71075 -0.00043 -0.08005 -0.03054 -0.11040 -1.82116 D41 0.40364 -0.00050 -0.08598 -0.03205 -0.11743 0.28621 D42 2.41280 -0.00024 -0.08913 -0.03200 -0.12071 2.29209 D43 2.47442 -0.00032 -0.07466 -0.02400 -0.09931 2.37511 D44 -1.69437 -0.00038 -0.08059 -0.02551 -0.10634 -1.80071 D45 0.31479 -0.00012 -0.08374 -0.02547 -0.10962 0.20517 D46 -2.85952 0.00028 0.03440 0.00040 0.03307 -2.82646 D47 0.30677 0.00007 0.01253 -0.00477 0.00593 0.31270 D48 1.57042 0.00069 0.03635 0.01492 0.05363 1.62404 D49 -1.54647 0.00048 0.01448 0.00975 0.02649 -1.51999 D50 -0.27274 -0.00004 0.02442 0.01974 0.04370 -0.22904 D51 2.89356 -0.00025 0.00255 0.01457 0.01656 2.91011 D52 2.05194 -0.00036 0.02508 -0.07617 -0.05102 2.00093 D53 -2.25313 -0.00048 0.01980 -0.07478 -0.05502 -2.30815 D54 -0.04331 0.00013 0.02517 -0.06176 -0.03647 -0.07979 D55 -1.11402 -0.00017 0.04710 -0.07130 -0.02423 -1.13826 D56 0.86409 -0.00029 0.04182 -0.06992 -0.02824 0.83585 D57 3.07390 0.00032 0.04719 -0.05689 -0.00969 3.06421 Item Value Threshold Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.249734 0.001800 NO RMS Displacement 0.073308 0.001200 NO Predicted change in Energy=-3.565661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073170 -0.591894 0.047244 2 6 0 0.063100 0.391628 1.214545 3 6 0 1.393379 0.007970 1.857877 4 6 0 2.380192 -0.174815 0.688678 5 6 0 1.348023 -0.811092 -0.495464 6 6 0 1.942821 0.125956 -1.355440 7 6 0 3.097597 -0.124302 -2.219710 8 1 0 2.704708 -0.030614 -3.243944 9 1 0 3.846568 0.666032 -2.129749 10 1 0 3.534983 -1.111244 -2.092206 11 1 0 1.515967 1.125945 -1.392295 12 1 0 1.653325 -1.840500 -0.651918 13 1 0 2.825164 0.795494 0.444760 14 1 0 3.183121 -0.894366 0.806734 15 1 0 1.770975 0.760521 2.550204 16 1 0 1.300231 -0.941571 2.388357 17 1 0 0.115832 1.421197 0.850662 18 1 0 -0.778092 0.326558 1.904827 19 1 0 -0.442340 -1.554629 0.402810 20 1 0 -0.747865 -0.240799 -0.733029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532473 0.000000 3 C 2.406033 1.526667 0.000000 4 C 2.569898 2.442602 1.540856 0.000000 5 C 1.537000 2.453913 2.492214 1.694819 0.000000 6 C 2.558720 3.195113 3.262087 2.111912 1.404066 7 C 3.925746 4.611774 4.421377 2.995988 2.550630 8 H 4.343220 5.199471 5.267793 3.948623 3.162891 9 H 4.656825 5.057096 4.727826 3.286459 3.330992 10 H 4.226788 5.024658 4.630579 3.153372 2.724421 11 H 2.747472 3.073379 3.439261 2.601790 2.141173 12 H 2.242461 3.315855 3.127857 2.258328 1.085067 13 H 3.237778 2.895630 2.160347 1.094987 2.376360 14 H 3.357342 3.399209 2.263248 1.084614 2.251719 15 H 3.390384 2.199296 1.090059 2.170548 3.453252 16 H 2.736661 2.164659 1.091657 2.154794 2.887167 17 H 2.175716 1.093254 2.154952 2.775036 2.883308 18 H 2.188854 1.090105 2.195219 3.421279 3.402353 19 H 1.090675 2.168478 2.815813 3.154725 2.136619 20 H 1.089636 2.202424 3.370401 3.436619 2.185044 6 7 8 9 10 6 C 0.000000 7 C 1.463933 0.000000 8 H 2.042409 1.100996 0.000000 9 H 2.124968 1.092556 1.740859 0.000000 10 H 2.146734 1.087023 1.784270 1.804773 0.000000 11 H 1.087907 2.179285 2.485827 2.487380 3.093754 12 H 2.108483 2.736646 3.331620 3.643762 2.479291 13 H 2.113653 2.831898 3.781997 2.772746 3.252028 14 H 2.693399 3.124049 4.169285 3.390860 2.928258 15 H 3.960588 5.029406 5.921985 5.120446 5.307278 16 H 3.945700 5.013256 5.875816 5.429687 5.009825 17 H 3.143633 4.550459 5.057256 4.834409 5.173425 18 H 4.251229 5.677680 6.226340 6.146586 6.053607 19 H 3.406582 4.631910 5.052261 5.453431 4.716014 20 H 2.785982 4.124484 4.274241 4.886919 4.576879 11 12 13 14 15 11 H 0.000000 12 H 3.060527 0.000000 13 H 2.279905 3.086159 0.000000 14 H 3.420057 2.315840 1.764876 0.000000 15 H 3.967602 4.127074 2.354874 2.787920 0.000000 16 H 4.314452 3.189988 3.019998 2.459479 1.773390 17 H 2.660528 3.906444 2.810114 3.843440 2.462607 18 H 4.095454 4.140637 3.916012 4.288085 2.665065 19 H 3.773969 2.363468 4.025099 3.707165 3.856162 20 H 2.725354 2.886405 3.902259 4.272081 4.257560 16 17 18 19 20 16 H 0.000000 17 H 3.057774 0.000000 18 H 2.482212 1.763122 0.000000 19 H 2.711972 3.060665 2.430566 0.000000 20 H 3.798530 2.452811 2.698350 1.763413 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.957211 -1.271725 0.277502 2 6 0 -1.864551 -0.348857 -0.543184 3 6 0 -1.607388 1.033700 0.051050 4 6 0 -0.077471 1.141634 0.199171 5 6 0 0.313999 -0.462659 0.580498 6 6 0 1.326431 -0.324947 -0.382527 7 6 0 2.707048 0.081435 -0.114477 8 1 0 3.312103 -0.802788 -0.367957 9 1 0 3.038949 0.859901 -0.805498 10 1 0 2.889977 0.356328 0.921182 11 1 0 1.075209 -0.537929 -1.419381 12 1 0 0.653668 -0.462155 1.611029 13 1 0 0.344851 1.512390 -0.740605 14 1 0 0.315063 1.748065 1.008211 15 1 0 -1.979956 1.847226 -0.571522 16 1 0 -2.060878 1.113337 1.040858 17 1 0 -1.573049 -0.354495 -1.596844 18 1 0 -2.911184 -0.648421 -0.487069 19 1 0 -1.427055 -1.516677 1.230821 20 1 0 -0.722837 -2.206266 -0.231427 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1722740 1.8643596 1.5814284 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 316.9129739510 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 -0.957211 -1.271725 0.277502 2 C 2 1.9255 1.100 -1.864551 -0.348857 -0.543184 3 C 3 1.9255 1.100 -1.607388 1.033700 0.051050 4 C 4 1.9255 1.100 -0.077471 1.141634 0.199171 5 C 5 1.9255 1.100 0.313999 -0.462659 0.580498 6 C 6 1.9255 1.100 1.326431 -0.324947 -0.382527 7 C 7 1.9255 1.100 2.707048 0.081435 -0.114477 8 H 8 1.4430 1.100 3.312103 -0.802788 -0.367957 9 H 9 1.4430 1.100 3.038949 0.859901 -0.805498 10 H 10 1.4430 1.100 2.889977 0.356328 0.921182 11 H 11 1.4430 1.100 1.075209 -0.537929 -1.419381 12 H 12 1.4430 1.100 0.653668 -0.462155 1.611029 13 H 13 1.4430 1.100 0.344851 1.512390 -0.740605 14 H 14 1.4430 1.100 0.315063 1.748065 1.008211 15 H 15 1.4430 1.100 -1.979956 1.847226 -0.571522 16 H 16 1.4430 1.100 -2.060878 1.113337 1.040858 17 H 17 1.4430 1.100 -1.573049 -0.354495 -1.596844 18 H 18 1.4430 1.100 -2.911184 -0.648421 -0.487069 19 H 19 1.4430 1.100 -1.427055 -1.516677 1.230821 20 H 20 1.4430 1.100 -0.722837 -2.206266 -0.231427 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.08D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 -0.006863 0.001390 0.000906 Ang= -0.81 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 4.66D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 956 529. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1314 53. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -274.434526947 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 0.002385621 -0.000210086 -0.000432180 2 6 -0.000625529 -0.000232095 0.000430809 3 6 0.001602151 0.000284867 -0.001126132 4 6 -0.002606427 0.001236770 0.001888400 5 6 -0.001086497 -0.000640750 0.000272756 6 6 0.000135935 0.000495741 0.000833247 7 6 0.000419643 0.000822325 -0.000126399 8 1 0.000026704 -0.000613820 -0.000139344 9 1 -0.000117156 -0.000140762 -0.000005527 10 1 -0.000013019 -0.000097498 0.000117688 11 1 -0.000335788 -0.000117093 0.000073616 12 1 -0.000343746 -0.000122289 -0.000562220 13 1 0.001317730 -0.000611342 -0.000436062 14 1 0.000162281 -0.000368442 -0.000290916 15 1 0.000102362 -0.000135672 0.000217869 16 1 0.000287653 -0.000159364 0.000020366 17 1 -0.001208249 0.000119921 -0.000024612 18 1 0.000417500 0.000514256 0.000278049 19 1 -0.000486880 0.000321262 -0.000449945 20 1 -0.000034287 -0.000345930 -0.000539462 ------------------------------------------------------------------- Cartesian Forces: Max 0.002606427 RMS 0.000736693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001570766 RMS 0.000347676 Search for a local minimum. Step number 34 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 33 34 DE= -4.15D-04 DEPred=-3.57D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-01 DXNew= 1.7974D+00 1.7787D+00 Trust test= 1.16D+00 RLast= 5.93D-01 DXMaxT set to 1.78D+00 ITU= 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00054 0.00244 0.00324 0.01411 0.01822 Eigenvalues --- 0.01915 0.02350 0.02663 0.04128 0.04368 Eigenvalues --- 0.04852 0.04906 0.04960 0.05162 0.05495 Eigenvalues --- 0.05584 0.05948 0.06023 0.06741 0.07014 Eigenvalues --- 0.07229 0.07351 0.08081 0.08412 0.09379 Eigenvalues --- 0.10729 0.11207 0.14980 0.15773 0.15942 Eigenvalues --- 0.16829 0.17730 0.19708 0.20641 0.24508 Eigenvalues --- 0.26332 0.27950 0.28872 0.30836 0.31547 Eigenvalues --- 0.31702 0.31900 0.31919 0.31962 0.31980 Eigenvalues --- 0.32027 0.32180 0.32213 0.32384 0.32973 Eigenvalues --- 0.33734 0.34739 0.36738 0.41465 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 RFO step: Lambda=-4.95310083D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.24025 -1.24226 -0.29186 -0.27498 0.56885 Iteration 1 RMS(Cart)= 0.04431221 RMS(Int)= 0.00151038 Iteration 2 RMS(Cart)= 0.00139547 RMS(Int)= 0.00103693 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00103693 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89595 0.00094 0.00029 0.00073 0.00184 2.89779 R2 2.90451 -0.00157 -0.00231 -0.00556 -0.00605 2.89846 R3 2.06108 -0.00025 0.00087 -0.00088 -0.00001 2.06107 R4 2.05911 0.00028 -0.00127 0.00156 0.00029 2.05940 R5 2.88498 0.00097 0.01031 -0.00368 0.00527 2.89026 R6 2.06595 0.00006 -0.00027 0.00050 0.00023 2.06618 R7 2.06000 -0.00018 -0.00245 0.00163 -0.00082 2.05918 R8 2.91179 -0.00141 0.00567 -0.00466 -0.00058 2.91121 R9 2.05991 0.00009 -0.00259 0.00118 -0.00140 2.05851 R10 2.06293 0.00012 -0.00197 0.00172 -0.00025 2.06268 R11 3.20274 0.00003 0.01372 -0.01323 0.00079 3.20354 R12 2.06923 0.00010 -0.00223 0.00291 0.00069 2.06991 R13 2.04962 0.00033 -0.00117 0.00165 0.00048 2.05010 R14 2.65330 -0.00018 -0.00662 0.01033 0.00372 2.65702 R15 2.05048 0.00010 0.00521 -0.00541 -0.00019 2.05029 R16 2.76643 0.00033 -0.00710 0.00885 0.00175 2.76818 R17 2.05585 0.00002 -0.00201 0.00177 -0.00024 2.05560 R18 2.08058 0.00008 0.00722 -0.00389 0.00333 2.08391 R19 2.06463 -0.00019 0.00084 -0.00506 -0.00422 2.06042 R20 2.05418 0.00009 -0.00182 0.00257 0.00075 2.05493 A1 1.85278 0.00023 0.00725 -0.00718 0.00677 1.85955 A2 1.92653 0.00015 0.00162 -0.00108 -0.00041 1.92612 A3 1.97547 0.00009 -0.00057 0.00539 0.00248 1.97794 A4 1.87780 -0.00021 0.00026 0.00278 0.00162 1.87942 A5 1.94512 -0.00004 -0.01020 0.00657 -0.00570 1.93942 A6 1.88418 -0.00022 0.00092 -0.00640 -0.00468 1.87950 A7 1.81026 -0.00053 0.00705 -0.00052 0.00961 1.81987 A8 1.93388 -0.00018 -0.00581 0.00746 0.00099 1.93487 A9 1.95563 0.00062 0.01144 -0.00890 0.00138 1.95701 A10 1.91229 0.00053 0.00024 0.00703 0.00628 1.91857 A11 1.97203 0.00004 -0.01413 0.00440 -0.01070 1.96133 A12 1.87989 -0.00046 0.00103 -0.00843 -0.00690 1.87300 A13 1.84222 0.00007 0.01844 -0.00383 0.01455 1.85677 A14 1.97794 0.00018 -0.00479 0.00131 -0.00388 1.97405 A15 1.92731 0.00002 -0.01005 0.00680 -0.00299 1.92432 A16 1.91983 0.00004 0.01040 -0.00608 0.00419 1.92402 A17 1.89673 -0.00026 -0.01677 0.00681 -0.00966 1.88707 A18 1.89803 -0.00007 0.00239 -0.00464 -0.00226 1.89577 A19 1.75652 0.00028 0.01552 -0.00197 0.01533 1.77185 A20 1.90092 0.00047 0.00521 0.00251 0.00717 1.90809 A21 2.06033 0.00001 -0.00989 0.00880 -0.00163 2.05870 A22 2.00923 -0.00006 -0.00485 0.01452 0.00886 2.01810 A23 1.85233 -0.00035 -0.00763 -0.00928 -0.01756 1.83478 A24 1.88735 -0.00033 0.00150 -0.01235 -0.01070 1.87665 A25 1.83681 0.00015 -0.00909 0.00566 0.00034 1.83714 A26 2.10923 0.00000 -0.00431 0.00595 0.00178 2.11101 A27 2.03351 -0.00017 -0.00122 0.00028 -0.00165 2.03186 A28 1.49010 -0.00021 -0.00355 -0.01220 -0.01740 1.47270 A29 1.86038 0.00011 0.01775 -0.00335 0.01309 1.87347 A30 2.01047 0.00015 0.00268 -0.00115 0.00188 2.01235 A31 2.19158 -0.00017 0.00811 -0.01149 -0.00359 2.18799 A32 2.05780 -0.00025 -0.00931 0.01108 0.00156 2.05936 A33 2.03380 0.00041 0.00154 0.00044 0.00177 2.03557 A34 1.82676 0.00032 -0.01679 0.00437 -0.01236 1.81440 A35 1.94817 0.00009 0.01761 -0.00332 0.01406 1.96223 A36 1.98598 -0.00031 0.01773 -0.01628 0.00119 1.98717 A37 1.83348 0.00015 -0.00824 0.01347 0.00533 1.83881 A38 1.90706 -0.00026 -0.01342 -0.00126 -0.01468 1.89238 A39 1.95119 0.00005 -0.00079 0.00548 0.00427 1.95546 D1 -0.62124 0.00035 0.01775 -0.00423 0.01345 -0.60780 D2 1.42928 0.00059 0.01915 0.00723 0.02671 1.45598 D3 -2.75376 0.00030 0.02417 -0.00438 0.01954 -2.73422 D4 1.40881 0.00030 0.02404 -0.00550 0.01896 1.42776 D5 -2.82386 0.00054 0.02544 0.00597 0.03221 -2.79165 D6 -0.72371 0.00025 0.03046 -0.00564 0.02505 -0.69866 D7 -2.76035 0.00019 0.02565 -0.01079 0.01434 -2.74601 D8 -0.70983 0.00042 0.02706 0.00067 0.02760 -0.68224 D9 1.39032 0.00013 0.03208 -0.01094 0.02043 1.41075 D10 0.23872 0.00000 0.03173 -0.00100 0.03133 0.27004 D11 -1.39756 0.00016 0.04306 0.00836 0.05154 -1.34602 D12 2.29502 0.00015 0.04722 -0.00104 0.04708 2.34210 D13 -1.82390 -0.00018 0.02511 0.00257 0.02747 -1.79643 D14 2.82301 -0.00002 0.03645 0.01193 0.04769 2.87070 D15 0.23241 -0.00003 0.04061 0.00253 0.04322 0.27563 D16 2.39693 0.00024 0.02981 0.00489 0.03539 2.43232 D17 0.76065 0.00040 0.04114 0.01426 0.05560 0.81626 D18 -1.82995 0.00039 0.04531 0.00485 0.05114 -1.77881 D19 0.78694 -0.00039 -0.07001 0.00925 -0.06020 0.72675 D20 2.88897 -0.00019 -0.04764 -0.00003 -0.04755 2.84142 D21 -1.25994 -0.00014 -0.05557 -0.00007 -0.05543 -1.31537 D22 -1.27856 -0.00015 -0.06726 -0.00243 -0.06960 -1.34816 D23 0.82347 0.00006 -0.04489 -0.01171 -0.05695 0.76651 D24 2.95774 0.00011 -0.05282 -0.01174 -0.06483 2.89291 D25 2.90852 0.00004 -0.05932 0.00050 -0.05821 2.85031 D26 -1.27264 0.00025 -0.03694 -0.00878 -0.04556 -1.31820 D27 0.86163 0.00030 -0.04488 -0.00882 -0.05344 0.80819 D28 -0.60222 0.00005 0.08175 -0.00828 0.07281 -0.52941 D29 1.51660 0.00032 0.08591 0.00835 0.09435 1.61094 D30 -2.60693 0.00028 0.08460 0.00038 0.08468 -2.52225 D31 -2.74189 -0.00024 0.07065 -0.00409 0.06607 -2.67582 D32 -0.62308 0.00003 0.07482 0.01254 0.08761 -0.53546 D33 1.53659 -0.00000 0.07350 0.00457 0.07794 1.61453 D34 1.46521 -0.00002 0.07159 0.00101 0.07218 1.53739 D35 -2.69916 0.00025 0.07575 0.01764 0.09372 -2.60544 D36 -0.53950 0.00022 0.07443 0.00968 0.08405 -0.45545 D37 0.21908 0.00007 -0.06870 0.00561 -0.06291 0.15617 D38 2.32645 0.00002 -0.07454 0.00889 -0.06563 2.26081 D39 -1.95086 0.00012 -0.07228 0.00397 -0.06823 -2.01909 D40 -1.82116 -0.00064 -0.08274 -0.00268 -0.08544 -1.90660 D41 0.28621 -0.00069 -0.08858 0.00060 -0.08816 0.19804 D42 2.29209 -0.00059 -0.08631 -0.00432 -0.09076 2.20133 D43 2.37511 0.00006 -0.07589 0.01068 -0.06498 2.31013 D44 -1.80071 0.00002 -0.08173 0.01396 -0.06771 -1.86842 D45 0.20517 0.00011 -0.07946 0.00904 -0.07030 0.13486 D46 -2.82646 -0.00014 0.04349 -0.03757 0.00735 -2.81911 D47 0.31270 -0.00024 0.00909 -0.02616 -0.01550 0.29720 D48 1.62404 -0.00019 0.05656 -0.03735 0.01720 1.64124 D49 -1.51999 -0.00029 0.02216 -0.02595 -0.00565 -1.52564 D50 -0.22904 -0.00023 0.03825 -0.02789 0.01072 -0.21833 D51 2.91011 -0.00032 0.00385 -0.01649 -0.01213 2.89798 D52 2.00093 -0.00048 -0.07394 -0.02869 -0.10265 1.89828 D53 -2.30815 -0.00010 -0.08450 -0.01210 -0.09687 -2.40502 D54 -0.07979 -0.00021 -0.05650 -0.02110 -0.07752 -0.15730 D55 -1.13826 -0.00039 -0.04023 -0.03997 -0.08008 -1.21834 D56 0.83585 0.00000 -0.05079 -0.02338 -0.07430 0.76155 D57 3.06421 -0.00011 -0.02279 -0.03238 -0.05495 3.00927 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.176638 0.001800 NO RMS Displacement 0.044262 0.001200 NO Predicted change in Energy=-2.825376D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073978 -0.602821 0.041932 2 6 0 0.055719 0.388047 1.205037 3 6 0 1.399615 0.041301 1.847649 4 6 0 2.381285 -0.218051 0.689054 5 6 0 1.341620 -0.819152 -0.507445 6 6 0 1.953817 0.144325 -1.328331 7 6 0 3.101730 -0.095721 -2.206104 8 1 0 2.673418 -0.054318 -3.221442 9 1 0 3.831428 0.713505 -2.167326 10 1 0 3.564923 -1.069809 -2.067929 11 1 0 1.535067 1.148237 -1.336832 12 1 0 1.632128 -1.846217 -0.702102 13 1 0 2.902190 0.712781 0.440055 14 1 0 3.133919 -0.987839 0.822863 15 1 0 1.780393 0.830625 2.494634 16 1 0 1.313542 -0.876824 2.431651 17 1 0 0.072496 1.418158 0.838899 18 1 0 -0.773243 0.307049 1.907637 19 1 0 -0.440160 -1.564955 0.402164 20 1 0 -0.751389 -0.262844 -0.741118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533445 0.000000 3 C 2.418054 1.529458 0.000000 4 C 2.568099 2.458018 1.540547 0.000000 5 C 1.533797 2.458346 2.508029 1.695239 0.000000 6 C 2.558867 3.174922 3.225617 2.093773 1.406032 7 C 3.923766 4.598706 4.398737 2.985958 2.550840 8 H 4.301006 5.161565 5.227562 3.924809 3.118403 9 H 4.676081 5.072941 4.741898 3.336108 3.362051 10 H 4.232162 5.015194 4.610301 3.118885 2.727823 11 H 2.748858 3.037673 3.374104 2.585931 2.143811 12 H 2.238397 3.333794 3.180884 2.268805 1.084965 13 H 3.278244 2.965307 2.165626 1.095349 2.383265 14 H 3.323958 3.393293 2.262106 1.084867 2.238417 15 H 3.392522 2.198508 1.089318 2.172766 3.453515 16 H 2.776877 2.164856 1.091522 2.147255 2.939795 17 H 2.177376 1.093374 2.162073 2.833750 2.903252 18 H 2.190363 1.089672 2.189871 3.422240 3.401999 19 H 1.090669 2.169036 2.838003 3.139587 2.135029 20 H 1.089788 2.205131 3.379503 3.443987 2.178249 6 7 8 9 10 6 C 0.000000 7 C 1.464859 0.000000 8 H 2.034983 1.102759 0.000000 9 H 2.133847 1.090325 1.744047 0.000000 10 H 2.148672 1.087423 1.776681 1.805856 0.000000 11 H 1.087779 2.181169 2.508732 2.480320 3.094277 12 H 2.111375 2.736053 3.262247 3.679127 2.490780 13 H 2.085604 2.774104 3.747978 2.768017 3.147512 14 H 2.702235 3.157777 4.176114 3.510317 2.923895 15 H 3.887949 4.970009 5.852704 5.094539 5.254824 16 H 3.948437 5.031551 5.872243 5.479004 5.035094 17 H 3.139889 4.554134 5.041761 4.864514 5.180413 18 H 4.234953 5.665731 6.190114 6.162266 6.043224 19 H 3.412825 4.637531 5.010680 5.480887 4.731513 20 H 2.797990 4.125608 4.233769 4.897912 4.587175 11 12 13 14 15 11 H 0.000000 12 H 3.062525 0.000000 13 H 2.283851 3.076695 0.000000 14 H 3.432701 2.306016 1.758508 0.000000 15 H 3.852427 4.172120 2.343845 2.816675 0.000000 16 H 4.283855 3.295698 3.002849 2.431932 1.771242 17 H 2.635484 3.932338 2.943433 3.893763 2.450218 18 H 4.069702 4.151278 3.978344 4.256687 2.672032 19 H 3.779820 2.364929 4.044851 3.644735 3.879187 20 H 2.752073 2.861774 3.961774 4.250562 4.251551 16 17 18 19 20 16 H 0.000000 17 H 3.056795 0.000000 18 H 2.455773 1.758419 0.000000 19 H 2.769081 3.058188 2.425241 0.000000 20 H 3.835020 2.449695 2.709458 1.760526 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.962776 -1.273041 0.278417 2 6 0 -1.862683 -0.344478 -0.545834 3 6 0 -1.589116 1.048515 0.023352 4 6 0 -0.067864 1.133929 0.250903 5 6 0 0.315832 -0.483209 0.584781 6 6 0 1.308421 -0.305655 -0.395100 7 6 0 2.698136 0.077207 -0.134484 8 1 0 3.270953 -0.841429 -0.344400 9 1 0 3.066527 0.816225 -0.846489 10 1 0 2.887322 0.372555 0.894820 11 1 0 1.038973 -0.486298 -1.433382 12 1 0 0.676081 -0.525642 1.607312 13 1 0 0.408385 1.559902 -0.638774 14 1 0 0.287198 1.692397 1.110543 15 1 0 -1.917245 1.851522 -0.635529 16 1 0 -2.083971 1.165984 0.989137 17 1 0 -1.588641 -0.375115 -1.603865 18 1 0 -2.913911 -0.622466 -0.474921 19 1 0 -1.438035 -1.515950 1.229565 20 1 0 -0.733331 -2.211298 -0.226229 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1215113 1.8737693 1.5895372 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 316.9407143903 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 -0.962776 -1.273041 0.278417 2 C 2 1.9255 1.100 -1.862683 -0.344478 -0.545834 3 C 3 1.9255 1.100 -1.589116 1.048515 0.023352 4 C 4 1.9255 1.100 -0.067864 1.133929 0.250903 5 C 5 1.9255 1.100 0.315832 -0.483209 0.584781 6 C 6 1.9255 1.100 1.308421 -0.305655 -0.395100 7 C 7 1.9255 1.100 2.698136 0.077207 -0.134484 8 H 8 1.4430 1.100 3.270953 -0.841429 -0.344400 9 H 9 1.4430 1.100 3.066527 0.816225 -0.846489 10 H 10 1.4430 1.100 2.887322 0.372555 0.894820 11 H 11 1.4430 1.100 1.038973 -0.486298 -1.433382 12 H 12 1.4430 1.100 0.676081 -0.525642 1.607312 13 H 13 1.4430 1.100 0.408385 1.559902 -0.638774 14 H 14 1.4430 1.100 0.287198 1.692397 1.110543 15 H 15 1.4430 1.100 -1.917245 1.851522 -0.635529 16 H 16 1.4430 1.100 -2.083971 1.165984 0.989137 17 H 17 1.4430 1.100 -1.588641 -0.375115 -1.603865 18 H 18 1.4430 1.100 -2.913911 -0.622466 -0.474921 19 H 19 1.4430 1.100 -1.438035 -1.515950 1.229565 20 H 20 1.4430 1.100 -0.733331 -2.211298 -0.226229 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 -0.004066 -0.000086 0.002529 Ang= -0.55 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= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 1108 83. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 1.07D-15 for 1042 551. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -274.434778284 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 0.001504814 -0.000673859 0.000200701 2 6 0.000236167 0.000882981 -0.000197313 3 6 0.000825773 -0.001040154 -0.001767379 4 6 -0.002843706 0.001532447 0.001190295 5 6 -0.000253519 0.000435861 0.000358789 6 6 -0.000183223 -0.000402332 0.001417224 7 6 -0.000605367 -0.000149350 -0.001884255 8 1 0.000290060 -0.000371471 0.000269528 9 1 0.000173189 0.000251239 0.000663768 10 1 -0.000001461 -0.000077168 0.000385742 11 1 -0.000059278 -0.000258995 0.000458291 12 1 0.000175106 0.000098386 -0.000277727 13 1 0.001016262 -0.000099557 -0.000661858 14 1 0.000461101 -0.000097314 -0.000247922 15 1 0.000072556 -0.000048039 0.000440498 16 1 0.000057209 -0.000227509 0.000188076 17 1 -0.000285567 -0.000228995 -0.000120474 18 1 -0.000158404 0.000259415 0.000067288 19 1 -0.000133458 0.000125750 -0.000305519 20 1 -0.000288254 0.000088665 -0.000177752 ------------------------------------------------------------------- Cartesian Forces: Max 0.002843706 RMS 0.000716836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001581092 RMS 0.000334749 Search for a local minimum. Step number 35 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 34 35 DE= -2.51D-04 DEPred=-2.83D-04 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 4.55D-01 DXNew= 2.9914D+00 1.3651D+00 Trust test= 8.90D-01 RLast= 4.55D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00057 0.00268 0.00337 0.01408 0.01823 Eigenvalues --- 0.01897 0.02322 0.02664 0.04107 0.04313 Eigenvalues --- 0.04714 0.04847 0.04923 0.05116 0.05486 Eigenvalues --- 0.05618 0.05917 0.06105 0.06767 0.07094 Eigenvalues --- 0.07217 0.07440 0.08232 0.08510 0.09432 Eigenvalues --- 0.10714 0.11267 0.14955 0.15763 0.15928 Eigenvalues --- 0.16924 0.17683 0.19727 0.20605 0.24556 Eigenvalues --- 0.26397 0.27748 0.28396 0.30828 0.31558 Eigenvalues --- 0.31703 0.31901 0.31928 0.31955 0.31984 Eigenvalues --- 0.32029 0.32117 0.32222 0.32379 0.32976 Eigenvalues --- 0.33759 0.34763 0.36991 0.41315 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 RFO step: Lambda=-9.61615988D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05930 0.29812 -0.57011 0.24006 -0.01060 RFO-DIIS coefs: -0.01677 Iteration 1 RMS(Cart)= 0.02329868 RMS(Int)= 0.00033661 Iteration 2 RMS(Cart)= 0.00028239 RMS(Int)= 0.00025198 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00025198 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89779 0.00003 -0.00118 0.00114 0.00003 2.89782 R2 2.89846 -0.00121 0.00052 -0.00367 -0.00347 2.89498 R3 2.06107 -0.00017 0.00007 -0.00052 -0.00045 2.06061 R4 2.05940 0.00033 -0.00054 0.00131 0.00077 2.06017 R5 2.89026 0.00022 0.00042 0.00056 0.00135 2.89161 R6 2.06618 -0.00019 0.00015 -0.00063 -0.00048 2.06570 R7 2.05918 0.00015 -0.00033 0.00058 0.00025 2.05943 R8 2.91121 -0.00143 0.00100 -0.00520 -0.00402 2.90719 R9 2.05851 0.00025 -0.00049 0.00082 0.00033 2.05884 R10 2.06268 0.00030 -0.00050 0.00129 0.00079 2.06346 R11 3.20354 -0.00074 0.00563 -0.00426 0.00108 3.20462 R12 2.06991 0.00055 -0.00009 0.00205 0.00196 2.07187 R13 2.05010 0.00036 -0.00020 0.00139 0.00119 2.05129 R14 2.65702 -0.00158 -0.00410 0.00075 -0.00335 2.65366 R15 2.05029 0.00000 0.00090 -0.00113 -0.00023 2.05006 R16 2.76818 0.00027 -0.00008 0.00314 0.00306 2.77125 R17 2.05560 -0.00021 -0.00022 -0.00084 -0.00106 2.05455 R18 2.08391 -0.00037 0.00103 -0.00191 -0.00088 2.08303 R19 2.06042 0.00033 -0.00067 0.00043 -0.00024 2.06017 R20 2.05493 0.00010 -0.00039 0.00110 0.00071 2.05564 A1 1.85955 -0.00013 -0.00184 -0.00064 -0.00376 1.85579 A2 1.92612 0.00028 0.00018 0.00006 0.00047 1.92659 A3 1.97794 -0.00015 0.00133 0.00173 0.00353 1.98148 A4 1.87942 -0.00004 0.00070 -0.00043 0.00067 1.88009 A5 1.93942 0.00017 0.00029 0.00115 0.00185 1.94127 A6 1.87950 -0.00013 -0.00066 -0.00192 -0.00279 1.87672 A7 1.81987 -0.00036 -0.00233 -0.00128 -0.00406 1.81581 A8 1.93487 0.00006 0.00199 -0.00222 -0.00020 1.93467 A9 1.95701 0.00006 0.00155 0.00072 0.00250 1.95951 A10 1.91857 0.00022 0.00098 0.00201 0.00316 1.92174 A11 1.96133 0.00020 -0.00056 0.00230 0.00185 1.96318 A12 1.87300 -0.00016 -0.00151 -0.00148 -0.00306 1.86994 A13 1.85677 -0.00001 0.00072 -0.00022 0.00036 1.85713 A14 1.97405 -0.00004 0.00071 0.00118 0.00197 1.97603 A15 1.92432 0.00014 -0.00111 -0.00052 -0.00167 1.92265 A16 1.92402 -0.00004 0.00205 0.00193 0.00407 1.92808 A17 1.88707 0.00008 -0.00211 -0.00000 -0.00216 1.88491 A18 1.89577 -0.00012 -0.00033 -0.00232 -0.00265 1.89312 A19 1.77185 0.00002 0.00289 0.00015 0.00198 1.77384 A20 1.90809 0.00053 0.00122 0.00585 0.00730 1.91539 A21 2.05870 0.00006 0.00117 0.00187 0.00325 2.06195 A22 2.01810 -0.00005 0.00273 0.00408 0.00689 2.02498 A23 1.83478 -0.00024 -0.00400 -0.00496 -0.00854 1.82624 A24 1.87665 -0.00034 -0.00341 -0.00653 -0.01007 1.86658 A25 1.83714 0.00029 -0.00190 0.00138 -0.00153 1.83561 A26 2.11101 0.00002 0.00206 -0.00234 -0.00062 2.11039 A27 2.03186 0.00002 0.00172 0.00102 0.00300 2.03487 A28 1.47270 -0.00049 -0.01367 0.00031 -0.01291 1.45980 A29 1.87347 0.00008 0.00552 0.00320 0.00904 1.88251 A30 2.01235 0.00001 0.00143 -0.00159 -0.00008 2.01227 A31 2.18799 -0.00015 0.00119 -0.00355 -0.00237 2.18562 A32 2.05936 -0.00036 -0.00197 0.00087 -0.00111 2.05826 A33 2.03557 0.00051 0.00067 0.00262 0.00329 2.03885 A34 1.81440 0.00063 -0.00464 0.00864 0.00400 1.81840 A35 1.96223 -0.00067 0.00515 -0.00559 -0.00050 1.96173 A36 1.98717 -0.00044 0.00250 -0.00656 -0.00414 1.98303 A37 1.83881 0.00038 0.00150 0.00583 0.00736 1.84617 A38 1.89238 -0.00001 -0.00424 0.00124 -0.00301 1.88936 A39 1.95546 0.00024 -0.00092 -0.00134 -0.00237 1.95309 D1 -0.60780 0.00005 -0.02537 0.00219 -0.02326 -0.63105 D2 1.45598 0.00013 -0.02458 0.00274 -0.02194 1.43404 D3 -2.73422 0.00001 -0.02409 -0.00018 -0.02428 -2.75850 D4 1.42776 0.00008 -0.02553 0.00135 -0.02434 1.40342 D5 -2.79165 0.00016 -0.02475 0.00190 -0.02302 -2.81467 D6 -0.69866 0.00004 -0.02426 -0.00102 -0.02537 -0.72403 D7 -2.74601 0.00002 -0.02535 0.00011 -0.02515 -2.77117 D8 -0.68224 0.00010 -0.02456 0.00066 -0.02384 -0.70607 D9 1.41075 -0.00002 -0.02407 -0.00226 -0.02618 1.38457 D10 0.27004 -0.00004 0.03483 -0.00327 0.03147 0.30151 D11 -1.34602 0.00037 0.05187 -0.00379 0.04810 -1.29792 D12 2.34210 0.00027 0.04138 0.00235 0.04354 2.38564 D13 -1.79643 -0.00029 0.03528 -0.00279 0.03254 -1.76388 D14 2.87070 0.00013 0.05231 -0.00330 0.04918 2.91987 D15 0.27563 0.00002 0.04182 0.00283 0.04462 0.32025 D16 2.43232 -0.00021 0.03546 -0.00085 0.03447 2.46679 D17 0.81626 0.00020 0.05249 -0.00136 0.05110 0.86736 D18 -1.77881 0.00010 0.04200 0.00477 0.04655 -1.73226 D19 0.72675 0.00022 0.00375 0.00096 0.00448 0.73123 D20 2.84142 0.00014 0.00714 0.00392 0.01098 2.85240 D21 -1.31537 0.00006 0.00642 0.00136 0.00771 -1.30767 D22 -1.34816 0.00024 0.00225 0.00328 0.00542 -1.34274 D23 0.76651 0.00017 0.00563 0.00624 0.01192 0.77843 D24 2.89291 0.00008 0.00491 0.00368 0.00865 2.90155 D25 2.85031 0.00017 0.00382 0.00229 0.00593 2.85624 D26 -1.31820 0.00009 0.00721 0.00525 0.01243 -1.30577 D27 0.80819 0.00001 0.00649 0.00269 0.00916 0.81735 D28 -0.52941 -0.00035 0.01694 -0.00338 0.01371 -0.51570 D29 1.61094 -0.00014 0.02203 0.00416 0.02628 1.63723 D30 -2.52225 -0.00010 0.01936 0.00172 0.02132 -2.50093 D31 -2.67582 -0.00027 0.01447 -0.00582 0.00866 -2.66715 D32 -0.53546 -0.00007 0.01957 0.00173 0.02124 -0.51423 D33 1.61453 -0.00002 0.01690 -0.00071 0.01627 1.63080 D34 1.53739 -0.00015 0.01495 -0.00411 0.01084 1.54823 D35 -2.60544 0.00006 0.02004 0.00343 0.02341 -2.58203 D36 -0.45545 0.00010 0.01737 0.00099 0.01845 -0.43700 D37 0.15617 0.00029 -0.03153 0.00410 -0.02742 0.12875 D38 2.26081 0.00019 -0.03340 0.00182 -0.03140 2.22941 D39 -2.01909 0.00006 -0.03545 0.00036 -0.03510 -2.05419 D40 -1.90660 -0.00035 -0.03600 -0.00508 -0.04105 -1.94764 D41 0.19804 -0.00044 -0.03786 -0.00737 -0.04502 0.15302 D42 2.20133 -0.00057 -0.03992 -0.00883 -0.04872 2.15261 D43 2.31013 0.00026 -0.03055 0.00416 -0.02649 2.28364 D44 -1.86842 0.00016 -0.03241 0.00188 -0.03046 -1.89888 D45 0.13486 0.00004 -0.03447 0.00042 -0.03416 0.10071 D46 -2.81911 0.00002 0.00366 0.00404 0.00728 -2.81183 D47 0.29720 0.00007 -0.00153 0.00105 -0.00085 0.29635 D48 1.64124 -0.00002 0.01389 0.00236 0.01673 1.65797 D49 -1.52564 0.00003 0.00870 -0.00062 0.00860 -1.51704 D50 -0.21833 0.00012 0.01409 -0.00126 0.01269 -0.20564 D51 2.89798 0.00018 0.00890 -0.00425 0.00456 2.90254 D52 1.89828 -0.00012 -0.02782 -0.00421 -0.03204 1.86624 D53 -2.40502 0.00038 -0.02623 0.00492 -0.02139 -2.42641 D54 -0.15730 -0.00028 -0.02099 -0.00780 -0.02879 -0.18609 D55 -1.21834 -0.00016 -0.02274 -0.00124 -0.02394 -1.24228 D56 0.76155 0.00033 -0.02115 0.00789 -0.01329 0.74827 D57 3.00927 -0.00033 -0.01592 -0.00483 -0.02069 2.98858 Item Value Threshold Converged? Maximum Force 0.001581 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.087156 0.001800 NO RMS Displacement 0.023333 0.001200 NO Predicted change in Energy=-4.407635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072518 -0.618186 0.045880 2 6 0 0.060165 0.397848 1.186742 3 6 0 1.400280 0.050897 1.838780 4 6 0 2.381564 -0.235707 0.689139 5 6 0 1.339384 -0.828046 -0.510351 6 6 0 1.953653 0.151160 -1.307700 7 6 0 3.094669 -0.078077 -2.199943 8 1 0 2.658452 -0.040181 -3.211540 9 1 0 3.822410 0.732697 -2.160378 10 1 0 3.563216 -1.050776 -2.067177 11 1 0 1.538361 1.155794 -1.290711 12 1 0 1.628813 -1.850849 -0.727123 13 1 0 2.934561 0.677073 0.437969 14 1 0 3.116190 -1.022810 0.827315 15 1 0 1.784632 0.844279 2.478947 16 1 0 1.304313 -0.858775 2.435115 17 1 0 0.084884 1.418975 0.797387 18 1 0 -0.771670 0.341786 1.888584 19 1 0 -0.423908 -1.576466 0.429627 20 1 0 -0.762932 -0.305161 -0.737617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533459 0.000000 3 C 2.414808 1.530175 0.000000 4 C 2.565656 2.457213 1.538420 0.000000 5 C 1.531960 2.453435 2.508917 1.695813 0.000000 6 C 2.555277 3.141400 3.196344 2.078496 1.404257 7 C 3.920014 4.572128 4.381652 2.979960 2.549157 8 H 4.289880 5.127168 5.205480 3.915379 3.107586 9 H 4.675781 5.046764 4.724916 3.336704 3.365105 10 H 4.227376 4.995785 4.598748 3.107719 2.723738 11 H 2.743795 2.982838 3.321683 2.562631 2.141069 12 H 2.238642 3.343677 3.201987 2.276206 1.084843 13 H 3.297568 2.983417 2.169882 1.096385 2.389410 14 H 3.307903 3.389210 2.262799 1.085495 2.232560 15 H 3.392289 2.200654 1.089493 2.173962 3.454101 16 H 2.768031 2.164588 1.091938 2.144088 2.945835 17 H 2.177054 1.093120 2.164810 2.832743 2.886703 18 H 2.192241 1.089804 2.191908 3.422725 3.402931 19 H 1.090430 2.169208 2.821645 3.120200 2.133750 20 H 1.090195 2.207911 3.382911 3.453739 2.178255 6 7 8 9 10 6 C 0.000000 7 C 1.466480 0.000000 8 H 2.039107 1.102292 0.000000 9 H 2.134830 1.090197 1.748451 0.000000 10 H 2.147592 1.087799 1.774674 1.804618 0.000000 11 H 1.087219 2.184316 2.524785 2.480365 3.093847 12 H 2.109652 2.731419 3.242067 3.679782 2.485513 13 H 2.070296 2.748539 3.729557 2.746411 3.107479 14 H 2.699628 3.171321 4.181798 3.536504 2.928941 15 H 3.853269 4.945599 5.824729 5.068365 5.236586 16 H 3.930684 5.029774 5.864171 5.476509 5.040847 17 H 3.087239 4.503772 4.982357 4.815439 5.138501 18 H 4.204754 5.642775 6.158156 6.136161 6.031460 19 H 3.414058 4.641141 5.011907 5.483756 4.733660 20 H 2.813016 4.131713 4.230411 4.911900 4.586854 11 12 13 14 15 11 H 0.000000 12 H 3.060345 0.000000 13 H 2.273077 3.074541 0.000000 14 H 3.423726 2.305258 1.753335 0.000000 15 H 3.790516 4.191286 2.348592 2.826120 0.000000 16 H 4.242057 3.330054 3.000855 2.427926 1.770034 17 H 2.557736 3.924232 2.966523 3.892561 2.459078 18 H 4.013324 4.172755 3.994101 4.254864 2.671274 19 H 3.778268 2.372134 4.044480 3.605133 3.864888 20 H 2.781413 2.847755 4.002280 4.244010 4.261171 16 17 18 19 20 16 H 0.000000 17 H 3.058972 0.000000 18 H 2.459624 1.756340 0.000000 19 H 2.742956 3.060520 2.434991 0.000000 20 H 3.827039 2.459202 2.704727 1.758867 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969006 -1.270763 0.284361 2 6 0 -1.845464 -0.340113 -0.562521 3 6 0 -1.578320 1.050582 0.017167 4 6 0 -0.063882 1.129918 0.275852 5 6 0 0.314757 -0.492861 0.590498 6 6 0 1.291334 -0.294273 -0.398844 7 6 0 2.689154 0.070403 -0.146505 8 1 0 3.251858 -0.853442 -0.358455 9 1 0 3.059334 0.812029 -0.854662 10 1 0 2.884922 0.359817 0.883651 11 1 0 1.004519 -0.449730 -1.435963 12 1 0 0.690201 -0.555984 1.606344 13 1 0 0.436398 1.581655 -0.588853 14 1 0 0.277855 1.666779 1.155223 15 1 0 -1.895221 1.858564 -0.641417 16 1 0 -2.090552 1.163859 0.974829 17 1 0 -1.545914 -0.373148 -1.613277 18 1 0 -2.899504 -0.613773 -0.520288 19 1 0 -1.457226 -1.492380 1.233868 20 1 0 -0.748108 -2.221606 -0.201051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0955513 1.8870499 1.6034083 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 317.3923507574 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 -0.969006 -1.270763 0.284361 2 C 2 1.9255 1.100 -1.845464 -0.340113 -0.562521 3 C 3 1.9255 1.100 -1.578320 1.050582 0.017167 4 C 4 1.9255 1.100 -0.063882 1.129918 0.275852 5 C 5 1.9255 1.100 0.314757 -0.492861 0.590498 6 C 6 1.9255 1.100 1.291334 -0.294273 -0.398844 7 C 7 1.9255 1.100 2.689154 0.070403 -0.146505 8 H 8 1.4430 1.100 3.251858 -0.853442 -0.358455 9 H 9 1.4430 1.100 3.059334 0.812029 -0.854662 10 H 10 1.4430 1.100 2.884922 0.359817 0.883651 11 H 11 1.4430 1.100 1.004519 -0.449730 -1.435963 12 H 12 1.4430 1.100 0.690201 -0.555984 1.606344 13 H 13 1.4430 1.100 0.436398 1.581655 -0.588853 14 H 14 1.4430 1.100 0.277855 1.666779 1.155223 15 H 15 1.4430 1.100 -1.895221 1.858564 -0.641417 16 H 16 1.4430 1.100 -2.090552 1.163859 0.974829 17 H 17 1.4430 1.100 -1.545914 -0.373148 -1.613277 18 H 18 1.4430 1.100 -2.899504 -0.613773 -0.520288 19 H 19 1.4430 1.100 -1.457226 -1.492380 1.233868 20 H 20 1.4430 1.100 -0.748108 -2.221606 -0.201051 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.14D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003058 0.000465 0.001307 Ang= -0.38 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= 5955843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1403 185. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1405 284. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -274.434838857 A.U. after 9 cycles NFock= 9 Conv=0.62D-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 0.001022381 -0.000333143 0.000532975 2 6 -0.000096109 0.000352622 -0.000134346 3 6 0.000379171 -0.000672422 -0.000823462 4 6 -0.001255313 0.000985563 0.000671663 5 6 -0.000946307 -0.000204277 -0.000277350 6 6 0.000187831 0.000073049 0.000645902 7 6 -0.000204863 -0.000173928 -0.001211717 8 1 0.000191034 -0.000081601 0.000346538 9 1 0.000100563 0.000141500 0.000333630 10 1 -0.000025553 -0.000023456 0.000249385 11 1 -0.000099929 -0.000151914 0.000103436 12 1 0.000258770 0.000034873 0.000097000 13 1 0.000330678 -0.000101004 -0.000436783 14 1 0.000152461 -0.000071168 -0.000082117 15 1 0.000006821 0.000007390 0.000109087 16 1 -0.000047251 -0.000002250 0.000083090 17 1 0.000028364 -0.000015714 -0.000131924 18 1 0.000006712 -0.000073718 0.000049691 19 1 -0.000116752 -0.000030806 0.000022686 20 1 0.000127290 0.000340404 -0.000147383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001255313 RMS 0.000406774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791610 RMS 0.000170234 Search for a local minimum. Step number 36 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 35 36 DE= -6.06D-05 DEPred=-4.41D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 2.9914D+00 6.1868D-01 Trust test= 1.37D+00 RLast= 2.06D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00075 0.00253 0.00343 0.01497 0.01737 Eigenvalues --- 0.01895 0.02062 0.02598 0.03924 0.04113 Eigenvalues --- 0.04465 0.04847 0.04906 0.05131 0.05478 Eigenvalues --- 0.05596 0.05804 0.06077 0.06532 0.06949 Eigenvalues --- 0.07123 0.07407 0.08101 0.08446 0.09439 Eigenvalues --- 0.10664 0.11288 0.14838 0.15530 0.15901 Eigenvalues --- 0.16515 0.17717 0.19686 0.20336 0.24173 Eigenvalues --- 0.26429 0.26887 0.28256 0.30556 0.31297 Eigenvalues --- 0.31692 0.31859 0.31903 0.31943 0.31970 Eigenvalues --- 0.31994 0.32137 0.32220 0.32381 0.33064 Eigenvalues --- 0.33379 0.33868 0.35625 0.41977 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 RFO step: Lambda=-5.26108195D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01770 -0.08861 0.02531 -0.11711 0.06629 RFO-DIIS coefs: 0.11534 -0.01892 Iteration 1 RMS(Cart)= 0.02023683 RMS(Int)= 0.00049310 Iteration 2 RMS(Cart)= 0.00022062 RMS(Int)= 0.00046763 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00046763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89782 -0.00025 0.00186 0.00006 0.00174 2.89956 R2 2.89498 -0.00079 0.00086 -0.00239 -0.00112 2.89386 R3 2.06061 0.00007 -0.00032 0.00018 -0.00014 2.06048 R4 2.06017 0.00012 0.00019 0.00018 0.00037 2.06054 R5 2.89161 -0.00011 -0.00051 -0.00044 -0.00151 2.89010 R6 2.06570 0.00002 -0.00029 -0.00023 -0.00052 2.06517 R7 2.05943 0.00003 0.00021 -0.00022 -0.00001 2.05942 R8 2.90719 -0.00073 -0.00180 -0.00256 -0.00453 2.90266 R9 2.05884 0.00006 0.00055 -0.00003 0.00052 2.05936 R10 2.06346 0.00006 -0.00001 0.00019 0.00018 2.06365 R11 3.20462 -0.00034 -0.00220 0.00282 0.00108 3.20570 R12 2.07187 0.00018 -0.00036 0.00038 0.00002 2.07189 R13 2.05129 0.00015 0.00024 0.00040 0.00064 2.05193 R14 2.65366 -0.00030 -0.00126 -0.00136 -0.00261 2.65105 R15 2.05006 0.00001 0.00022 0.00029 0.00051 2.05056 R16 2.77125 0.00023 0.00000 0.00020 0.00020 2.77145 R17 2.05455 -0.00009 0.00039 -0.00075 -0.00036 2.05419 R18 2.08303 -0.00039 -0.00068 -0.00068 -0.00136 2.08167 R19 2.06017 0.00020 0.00023 0.00041 0.00064 2.06081 R20 2.05564 0.00003 -0.00003 0.00009 0.00006 2.05570 A1 1.85579 0.00010 0.00035 0.00171 0.00424 1.86003 A2 1.92659 0.00003 0.00263 0.00052 0.00274 1.92933 A3 1.98148 -0.00015 -0.00324 -0.00077 -0.00479 1.97669 A4 1.88009 0.00003 0.00213 -0.00054 0.00099 1.88108 A5 1.94127 -0.00009 -0.00051 -0.00200 -0.00321 1.93806 A6 1.87672 0.00009 -0.00110 0.00106 0.00030 1.87702 A7 1.81581 -0.00016 -0.00015 -0.00034 0.00056 1.81637 A8 1.93467 0.00002 0.00040 -0.00232 -0.00209 1.93259 A9 1.95951 0.00002 -0.00114 0.00199 0.00040 1.95991 A10 1.92174 0.00002 0.00152 -0.00101 0.00021 1.92195 A11 1.96318 0.00008 0.00014 -0.00020 -0.00039 1.96279 A12 1.86994 0.00003 -0.00069 0.00168 0.00119 1.87112 A13 1.85713 -0.00007 -0.00134 0.00077 0.00031 1.85744 A14 1.97603 -0.00005 0.00177 -0.00074 0.00069 1.97672 A15 1.92265 0.00007 0.00099 -0.00055 0.00034 1.92298 A16 1.92808 0.00001 -0.00198 0.00140 -0.00100 1.92708 A17 1.88491 0.00009 0.00152 -0.00074 0.00064 1.88555 A18 1.89312 -0.00005 -0.00096 -0.00013 -0.00094 1.89217 A19 1.77384 0.00006 -0.00467 0.00005 -0.00249 1.77134 A20 1.91539 0.00030 0.00322 0.00378 0.00651 1.92191 A21 2.06195 -0.00003 -0.00150 -0.00036 -0.00246 2.05948 A22 2.02498 -0.00014 -0.00262 0.00063 -0.00250 2.02248 A23 1.82624 -0.00013 0.00476 -0.00324 0.00067 1.82691 A24 1.86658 -0.00010 0.00032 -0.00110 -0.00043 1.86616 A25 1.83561 -0.00003 -0.00050 -0.00110 0.00025 1.83586 A26 2.11039 0.00004 0.00021 0.00121 0.00153 2.11193 A27 2.03487 0.00011 0.00039 0.00192 0.00188 2.03675 A28 1.45980 -0.00027 0.00390 -0.00638 -0.00330 1.45650 A29 1.88251 0.00002 -0.00304 -0.00133 -0.00500 1.87751 A30 2.01227 -0.00001 -0.00079 0.00137 0.00068 2.01295 A31 2.18562 0.00005 0.00080 0.00036 0.00130 2.18692 A32 2.05826 -0.00022 -0.00138 -0.00188 -0.00313 2.05512 A33 2.03885 0.00017 0.00040 0.00143 0.00196 2.04081 A34 1.81840 0.00023 0.00220 0.00178 0.00397 1.82237 A35 1.96173 -0.00034 -0.00216 -0.00154 -0.00368 1.95805 A36 1.98303 -0.00026 -0.00141 -0.00002 -0.00140 1.98163 A37 1.84617 0.00018 0.00126 0.00196 0.00320 1.84937 A38 1.88936 0.00011 0.00130 0.00004 0.00134 1.89071 A39 1.95309 0.00014 -0.00067 -0.00171 -0.00234 1.95075 D1 -0.63105 -0.00002 0.01906 0.00206 0.02103 -0.61003 D2 1.43404 -0.00008 0.02096 -0.00045 0.02058 1.45462 D3 -2.75850 -0.00002 0.01961 0.00143 0.02092 -2.73758 D4 1.40342 0.00009 0.02323 0.00264 0.02602 1.42945 D5 -2.81467 0.00003 0.02512 0.00013 0.02557 -2.78909 D6 -0.72403 0.00009 0.02377 0.00201 0.02591 -0.69811 D7 -2.77117 0.00013 0.02143 0.00386 0.02508 -2.74609 D8 -0.70607 0.00007 0.02333 0.00135 0.02463 -0.68144 D9 1.38457 0.00013 0.02198 0.00323 0.02497 1.40954 D10 0.30151 -0.00004 -0.02949 -0.00215 -0.03150 0.27001 D11 -1.29792 0.00029 -0.03398 0.00583 -0.02813 -1.32605 D12 2.38564 0.00002 -0.03342 -0.00350 -0.03654 2.34911 D13 -1.76388 -0.00014 -0.03390 -0.00337 -0.03743 -1.80131 D14 2.91987 0.00019 -0.03839 0.00461 -0.03406 2.88582 D15 0.32025 -0.00008 -0.03782 -0.00471 -0.04246 0.27779 D16 2.46679 -0.00022 -0.03356 -0.00320 -0.03658 2.43021 D17 0.86736 0.00011 -0.03805 0.00478 -0.03321 0.83415 D18 -1.73226 -0.00016 -0.03749 -0.00454 -0.04162 -1.77388 D19 0.73123 0.00009 0.00159 -0.00110 0.00081 0.73204 D20 2.85240 0.00002 -0.00074 0.00072 0.00019 2.85259 D21 -1.30767 -0.00002 0.00003 -0.00037 -0.00030 -1.30796 D22 -1.34274 0.00014 0.00046 0.00229 0.00284 -1.33990 D23 0.77843 0.00007 -0.00187 0.00411 0.00222 0.78065 D24 2.90155 0.00003 -0.00109 0.00302 0.00173 2.90328 D25 2.85624 0.00005 0.00018 0.00099 0.00145 2.85769 D26 -1.30577 -0.00002 -0.00214 0.00281 0.00083 -1.30494 D27 0.81735 -0.00006 -0.00137 0.00172 0.00034 0.81769 D28 -0.51570 -0.00019 -0.01873 -0.00057 -0.01962 -0.53532 D29 1.63723 -0.00016 -0.02285 0.00203 -0.02082 1.61641 D30 -2.50093 -0.00006 -0.02076 0.00353 -0.01764 -2.51857 D31 -2.66715 -0.00009 -0.01893 -0.00099 -0.02007 -2.68722 D32 -0.51423 -0.00006 -0.02305 0.00161 -0.02126 -0.53549 D33 1.63080 0.00004 -0.02096 0.00311 -0.01809 1.61271 D34 1.54823 -0.00009 -0.01752 -0.00118 -0.01874 1.52950 D35 -2.58203 -0.00007 -0.02164 0.00141 -0.01993 -2.60196 D36 -0.43700 0.00004 -0.01955 0.00292 -0.01676 -0.45376 D37 0.12875 0.00017 0.02911 0.00165 0.03087 0.15962 D38 2.22941 0.00014 0.03038 0.00128 0.03165 2.26106 D39 -2.05419 0.00006 0.03050 0.00075 0.03127 -2.02292 D40 -1.94764 -0.00017 0.02927 -0.00333 0.02585 -1.92179 D41 0.15302 -0.00020 0.03054 -0.00370 0.02663 0.17965 D42 2.15261 -0.00029 0.03066 -0.00422 0.02625 2.17886 D43 2.28364 0.00011 0.02713 -0.00008 0.02729 2.31093 D44 -1.89888 0.00008 0.02840 -0.00045 0.02807 -1.87081 D45 0.10071 -0.00000 0.02852 -0.00098 0.02769 0.12840 D46 -2.81183 -0.00020 -0.00403 -0.00597 -0.00930 -2.82113 D47 0.29635 -0.00017 0.00420 -0.00941 -0.00449 0.29186 D48 1.65797 -0.00001 -0.00583 -0.00096 -0.00769 1.65028 D49 -1.51704 0.00002 0.00240 -0.00440 -0.00288 -1.51992 D50 -0.20564 0.00010 -0.00423 0.00340 -0.00066 -0.20629 D51 2.90254 0.00013 0.00400 -0.00004 0.00415 2.90670 D52 1.86624 0.00001 0.00731 0.00184 0.00913 1.87537 D53 -2.42641 0.00020 0.00898 0.00445 0.01344 -2.41297 D54 -0.18609 -0.00013 0.00509 0.00068 0.00574 -0.18035 D55 -1.24228 -0.00002 -0.00087 0.00530 0.00444 -1.23783 D56 0.74827 0.00017 0.00080 0.00791 0.00875 0.75701 D57 2.98858 -0.00016 -0.00308 0.00414 0.00106 2.98964 Item Value Threshold Converged? Maximum Force 0.000792 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.068535 0.001800 NO RMS Displacement 0.020222 0.001200 NO Predicted change in Energy=-2.138045D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075690 -0.606608 0.043242 2 6 0 0.057020 0.390747 1.201690 3 6 0 1.403227 0.043447 1.838948 4 6 0 2.378579 -0.213813 0.680556 5 6 0 1.335556 -0.823289 -0.510395 6 6 0 1.951697 0.144717 -1.317483 7 6 0 3.099921 -0.092459 -2.198510 8 1 0 2.676451 -0.062349 -3.214987 9 1 0 3.828284 0.717900 -2.152960 10 1 0 3.567225 -1.063697 -2.051221 11 1 0 1.533434 1.148045 -1.313175 12 1 0 1.629071 -1.848840 -0.709292 13 1 0 2.910764 0.709659 0.423535 14 1 0 3.130475 -0.986543 0.809309 15 1 0 1.785956 0.828340 2.490910 16 1 0 1.318495 -0.877078 2.420320 17 1 0 0.071682 1.417687 0.828214 18 1 0 -0.769534 0.316344 1.908044 19 1 0 -0.442284 -1.567409 0.405664 20 1 0 -0.755808 -0.269323 -0.739465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534382 0.000000 3 C 2.415435 1.529375 0.000000 4 C 2.565910 2.454936 1.536023 0.000000 5 C 1.531366 2.457594 2.505039 1.696385 0.000000 6 C 2.554674 3.161734 3.205329 2.074351 1.402874 7 C 3.921009 4.588474 4.381588 2.970536 2.548888 8 H 4.299600 5.154973 5.212922 3.909850 3.113173 9 H 4.671043 5.057978 4.719229 3.316406 3.359609 10 H 4.226883 5.001837 4.587163 3.098029 2.722551 11 H 2.740065 3.012946 3.342599 2.558103 2.137702 12 H 2.239566 3.337505 3.182024 2.273049 1.085111 13 H 3.285741 2.975077 2.172533 1.096395 2.388186 14 H 3.318239 3.390725 2.259297 1.085835 2.233832 15 H 3.393506 2.200636 1.089768 2.171329 3.455223 16 H 2.769008 2.164200 1.092034 2.142540 2.931258 17 H 2.176159 1.092843 2.164055 2.829377 2.900211 18 H 2.193341 1.089799 2.190921 3.420293 3.402795 19 H 1.090357 2.171943 2.838146 3.140869 2.133916 20 H 1.090391 2.205553 3.377495 3.441500 2.175581 6 7 8 9 10 6 C 0.000000 7 C 1.466588 0.000000 8 H 2.041731 1.101572 0.000000 9 H 2.132637 1.090536 1.750260 0.000000 10 H 2.146757 1.087829 1.774973 1.803494 0.000000 11 H 1.087028 2.185532 2.527535 2.481250 3.093998 12 H 2.109088 2.732407 3.250702 3.675442 2.484686 13 H 2.066426 2.748508 3.726895 2.735003 3.114507 14 H 2.681886 3.138040 4.153942 3.488137 2.894708 15 H 3.872812 4.956313 5.843250 5.074331 5.232942 16 H 3.926345 5.012255 5.853590 5.455079 5.008621 17 H 3.123928 4.540026 5.032177 4.846562 5.164033 18 H 4.223574 5.657171 6.185763 6.147595 6.032227 19 H 3.410536 4.637286 5.010073 5.477860 4.729288 20 H 2.799306 4.126347 4.236915 4.897599 4.586976 11 12 13 14 15 11 H 0.000000 12 H 3.058618 0.000000 13 H 2.259509 3.077654 0.000000 14 H 3.407631 2.303024 1.753339 0.000000 15 H 3.825839 4.175308 2.356548 2.815904 0.000000 16 H 4.252800 3.291694 3.006693 2.427058 1.769732 17 H 2.606717 3.931867 2.953888 3.890617 2.459802 18 H 4.046188 4.158337 3.987863 4.256149 2.670655 19 H 3.772474 2.369143 4.053183 3.642107 3.879809 20 H 2.752945 2.860669 3.969222 4.244562 4.254498 16 17 18 19 20 16 H 0.000000 17 H 3.058642 0.000000 18 H 2.458973 1.756881 0.000000 19 H 2.763284 3.058351 2.431618 0.000000 20 H 3.828360 2.447113 2.711549 1.759160 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.969049 -1.271798 0.274399 2 6 0 -1.860684 -0.333288 -0.549321 3 6 0 -1.575830 1.053328 0.029593 4 6 0 -0.058058 1.126862 0.253929 5 6 0 0.313612 -0.494911 0.584736 6 6 0 1.297220 -0.302352 -0.396840 7 6 0 2.691252 0.072338 -0.137682 8 1 0 3.264613 -0.845601 -0.342873 9 1 0 3.055640 0.817961 -0.845167 10 1 0 2.877155 0.368749 0.892343 11 1 0 1.016357 -0.467048 -1.433962 12 1 0 0.679513 -0.545637 1.605035 13 1 0 0.432544 1.560488 -0.625480 14 1 0 0.303406 1.673965 1.119411 15 1 0 -1.904125 1.865840 -0.618204 16 1 0 -2.066620 1.165027 0.998710 17 1 0 -1.582649 -0.363961 -1.605759 18 1 0 -2.914734 -0.602648 -0.485398 19 1 0 -1.446649 -1.518449 1.223051 20 1 0 -0.745224 -2.209763 -0.234595 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1250411 1.8841851 1.5979642 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 317.4078107094 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 -0.969049 -1.271798 0.274399 2 C 2 1.9255 1.100 -1.860684 -0.333288 -0.549321 3 C 3 1.9255 1.100 -1.575830 1.053328 0.029593 4 C 4 1.9255 1.100 -0.058058 1.126862 0.253929 5 C 5 1.9255 1.100 0.313612 -0.494911 0.584736 6 C 6 1.9255 1.100 1.297220 -0.302352 -0.396840 7 C 7 1.9255 1.100 2.691252 0.072338 -0.137682 8 H 8 1.4430 1.100 3.264613 -0.845601 -0.342873 9 H 9 1.4430 1.100 3.055640 0.817961 -0.845167 10 H 10 1.4430 1.100 2.877155 0.368749 0.892343 11 H 11 1.4430 1.100 1.016357 -0.467048 -1.433962 12 H 12 1.4430 1.100 0.679513 -0.545637 1.605035 13 H 13 1.4430 1.100 0.432544 1.560488 -0.625480 14 H 14 1.4430 1.100 0.303406 1.673965 1.119411 15 H 15 1.4430 1.100 -1.904125 1.865840 -0.618204 16 H 16 1.4430 1.100 -2.066620 1.165027 0.998710 17 H 17 1.4430 1.100 -1.582649 -0.363961 -1.605759 18 H 18 1.4430 1.100 -2.914734 -0.602648 -0.485398 19 H 19 1.4430 1.100 -1.446649 -1.518449 1.223051 20 H 20 1.4430 1.100 -0.745224 -2.209763 -0.234595 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.12D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000217 -0.000828 0.000580 Ang= -0.12 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 407. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1004 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 407. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1238 815. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -274.434848463 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.000061774 -0.000377111 0.000068783 2 6 0.000041833 0.000242444 -0.000424472 3 6 0.000170092 -0.000114992 -0.000071100 4 6 0.000545953 -0.000320898 0.000098634 5 6 -0.000658881 -0.000757794 0.000148618 6 6 -0.000183748 0.000711187 0.000580349 7 6 0.000231911 -0.000108168 -0.000707778 8 1 0.000160986 0.000047650 0.000194258 9 1 -0.000007202 0.000076950 -0.000051003 10 1 -0.000085118 -0.000078089 0.000149789 11 1 -0.000109127 0.000091246 -0.000375851 12 1 -0.000056494 0.000136847 0.000103019 13 1 0.000085891 0.000103486 0.000213618 14 1 -0.000006844 0.000147730 0.000060399 15 1 -0.000055629 0.000034200 0.000021985 16 1 -0.000011755 -0.000015450 -0.000026067 17 1 0.000029002 0.000144323 -0.000025804 18 1 -0.000038899 -0.000054630 -0.000058626 19 1 -0.000075170 0.000046606 0.000084325 20 1 -0.000038574 0.000044464 0.000016925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757794 RMS 0.000250699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685885 RMS 0.000141220 Search for a local minimum. Step number 37 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 34 35 36 37 DE= -9.61D-06 DEPred=-2.14D-05 R= 4.49D-01 Trust test= 4.49D-01 RLast= 1.68D-01 DXMaxT set to 1.78D+00 ITU= 0 1 1 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00081 0.00277 0.00353 0.01285 0.01670 Eigenvalues --- 0.01912 0.02012 0.02680 0.04005 0.04273 Eigenvalues --- 0.04428 0.04894 0.04997 0.05255 0.05460 Eigenvalues --- 0.05503 0.05820 0.06167 0.06616 0.07017 Eigenvalues --- 0.07299 0.07410 0.08061 0.08451 0.09600 Eigenvalues --- 0.11172 0.11295 0.14878 0.15222 0.15943 Eigenvalues --- 0.16608 0.17930 0.19669 0.20268 0.24723 Eigenvalues --- 0.26096 0.26472 0.28285 0.30860 0.31192 Eigenvalues --- 0.31710 0.31816 0.31902 0.31956 0.31982 Eigenvalues --- 0.31996 0.32182 0.32275 0.32431 0.33010 Eigenvalues --- 0.33771 0.34551 0.36156 0.44350 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.86901820D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.11557 0.33580 -0.30852 -0.12570 0.07284 RFO-DIIS coefs: 0.08795 -0.13790 -0.04002 Iteration 1 RMS(Cart)= 0.03857882 RMS(Int)= 0.00097980 Iteration 2 RMS(Cart)= 0.00076292 RMS(Int)= 0.00079061 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00079061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89956 -0.00015 -0.00235 -0.00074 -0.00306 2.89651 R2 2.89386 -0.00020 -0.00218 -0.00038 -0.00351 2.89035 R3 2.06048 0.00001 -0.00001 0.00019 0.00019 2.06066 R4 2.06054 0.00003 0.00014 -0.00012 0.00003 2.06057 R5 2.89010 0.00021 -0.00006 0.00072 0.00171 2.89181 R6 2.06517 0.00014 0.00010 0.00045 0.00055 2.06573 R7 2.05942 -0.00000 0.00005 -0.00015 -0.00010 2.05932 R8 2.90266 -0.00013 -0.00098 -0.00002 -0.00038 2.90228 R9 2.05936 0.00001 -0.00029 -0.00009 -0.00039 2.05898 R10 2.06365 0.00001 0.00045 -0.00027 0.00018 2.06383 R11 3.20570 0.00045 0.00419 0.00252 0.00604 3.21174 R12 2.07189 0.00007 0.00155 -0.00011 0.00144 2.07333 R13 2.05193 -0.00010 0.00046 -0.00048 -0.00002 2.05191 R14 2.65105 0.00069 -0.00099 0.00090 -0.00009 2.65096 R15 2.05056 -0.00017 -0.00057 -0.00025 -0.00081 2.04975 R16 2.77145 0.00048 0.00234 0.00164 0.00398 2.77543 R17 2.05419 0.00013 -0.00084 0.00041 -0.00043 2.05375 R18 2.08167 -0.00024 -0.00022 -0.00065 -0.00087 2.08080 R19 2.06081 0.00006 -0.00075 0.00014 -0.00061 2.06020 R20 2.05570 0.00004 0.00050 -0.00014 0.00037 2.05606 A1 1.86003 -0.00014 -0.00351 -0.00055 -0.00829 1.85174 A2 1.92933 0.00001 -0.00225 -0.00024 -0.00173 1.92759 A3 1.97669 -0.00002 0.00520 -0.00151 0.00520 1.98189 A4 1.88108 0.00015 -0.00159 0.00275 0.00229 1.88337 A5 1.93806 0.00003 0.00245 -0.00114 0.00267 1.94073 A6 1.87702 -0.00002 -0.00045 0.00089 -0.00020 1.87682 A7 1.81637 0.00004 -0.00368 -0.00006 -0.00561 1.81076 A8 1.93259 0.00013 0.00087 0.00163 0.00276 1.93535 A9 1.95991 -0.00018 0.00185 -0.00161 0.00105 1.96097 A10 1.92195 -0.00001 0.00035 0.00003 0.00093 1.92288 A11 1.96279 0.00000 0.00210 -0.00055 0.00213 1.96493 A12 1.87112 0.00002 -0.00141 0.00059 -0.00116 1.86997 A13 1.85744 0.00005 -0.00023 0.00016 -0.00098 1.85646 A14 1.97672 -0.00003 -0.00003 -0.00042 -0.00002 1.97670 A15 1.92298 -0.00003 -0.00113 -0.00035 -0.00145 1.92154 A16 1.92708 -0.00005 0.00379 -0.00030 0.00402 1.93110 A17 1.88555 0.00005 -0.00155 0.00064 -0.00091 1.88464 A18 1.89217 0.00002 -0.00087 0.00031 -0.00069 1.89148 A19 1.77134 -0.00027 0.00500 -0.00132 0.00063 1.77197 A20 1.92191 -0.00010 0.00082 -0.00136 0.00018 1.92209 A21 2.05948 0.00012 0.00479 0.00002 0.00557 2.06505 A22 2.02248 0.00023 0.00797 0.00128 0.00997 2.03245 A23 1.82691 0.00013 -0.01041 0.00153 -0.00766 1.81925 A24 1.86616 -0.00007 -0.00706 0.00007 -0.00743 1.85873 A25 1.83586 0.00019 0.00032 0.00047 -0.00235 1.83351 A26 2.11193 -0.00025 0.00123 -0.00221 -0.00147 2.11046 A27 2.03675 0.00004 0.00201 0.00125 0.00400 2.04074 A28 1.45650 0.00005 -0.01639 -0.00065 -0.01566 1.44083 A29 1.87751 -0.00018 0.00679 -0.00085 0.00702 1.88454 A30 2.01295 0.00016 0.00136 0.00130 0.00247 2.01543 A31 2.18692 -0.00010 -0.00243 0.00028 -0.00226 2.18466 A32 2.05512 0.00025 0.00094 0.00065 0.00147 2.05660 A33 2.04081 -0.00015 0.00152 -0.00101 0.00038 2.04119 A34 1.82237 0.00013 0.00001 -0.00024 -0.00025 1.82213 A35 1.95805 0.00001 0.00178 0.00072 0.00249 1.96054 A36 1.98163 -0.00024 -0.00168 -0.00076 -0.00245 1.97917 A37 1.84937 -0.00008 0.00435 -0.00112 0.00322 1.85259 A38 1.89071 0.00008 -0.00325 0.00060 -0.00267 1.88804 A39 1.95075 0.00012 -0.00084 0.00069 -0.00017 1.95058 D1 -0.61003 -0.00013 -0.04383 -0.00167 -0.04539 -0.65542 D2 1.45462 -0.00006 -0.04509 -0.00087 -0.04613 1.40849 D3 -2.73758 -0.00006 -0.04507 -0.00009 -0.04498 -2.78256 D4 1.42945 -0.00003 -0.04911 0.00116 -0.04827 1.38117 D5 -2.78909 0.00005 -0.05037 0.00196 -0.04900 -2.83810 D6 -0.69811 0.00004 -0.05035 0.00275 -0.04786 -0.74597 D7 -2.74609 -0.00006 -0.04766 0.00109 -0.04619 -2.79227 D8 -0.68144 0.00001 -0.04892 0.00189 -0.04692 -0.72836 D9 1.40954 0.00001 -0.04891 0.00268 -0.04577 1.36377 D10 0.27001 0.00011 0.05620 0.00130 0.05715 0.32715 D11 -1.32605 0.00001 0.07537 0.00243 0.07775 -1.24830 D12 2.34911 0.00005 0.06608 0.00130 0.06672 2.41582 D13 -1.80131 0.00010 0.06168 0.00046 0.06237 -1.73895 D14 2.88582 -0.00000 0.08085 0.00159 0.08297 2.96879 D15 0.27779 0.00004 0.07156 0.00046 0.07194 0.34972 D16 2.43021 0.00002 0.06177 -0.00163 0.05972 2.48992 D17 0.83415 -0.00008 0.08094 -0.00050 0.08032 0.91447 D18 -1.77388 -0.00004 0.07165 -0.00163 0.06929 -1.70459 D19 0.73204 0.00023 0.01134 0.00188 0.01261 0.74465 D20 2.85259 0.00018 0.01589 0.00136 0.01694 2.86953 D21 -1.30796 0.00016 0.01392 0.00122 0.01497 -1.29299 D22 -1.33990 0.00006 0.01222 -0.00001 0.01203 -1.32787 D23 0.78065 0.00001 0.01677 -0.00053 0.01636 0.79702 D24 2.90328 -0.00001 0.01480 -0.00068 0.01440 2.91768 D25 2.85769 0.00004 0.01238 -0.00042 0.01146 2.86915 D26 -1.30494 -0.00001 0.01693 -0.00093 0.01579 -1.28915 D27 0.81769 -0.00003 0.01496 -0.00108 0.01383 0.83151 D28 -0.53532 -0.00002 0.02239 -0.00046 0.02239 -0.51294 D29 1.61641 0.00004 0.03488 -0.00037 0.03452 1.65093 D30 -2.51857 -0.00005 0.02967 -0.00146 0.02880 -2.48978 D31 -2.68722 0.00002 0.02031 0.00013 0.02063 -2.66659 D32 -0.53549 0.00008 0.03280 0.00021 0.03276 -0.50273 D33 1.61271 -0.00001 0.02759 -0.00087 0.02704 1.63976 D34 1.52950 -0.00000 0.02012 -0.00047 0.01972 1.54922 D35 -2.60196 0.00006 0.03261 -0.00038 0.03185 -2.57011 D36 -0.45376 -0.00004 0.02740 -0.00146 0.02613 -0.42762 D37 0.15962 -0.00003 -0.04764 -0.00042 -0.04815 0.11146 D38 2.26106 -0.00027 -0.05077 -0.00286 -0.05349 2.20757 D39 -2.02292 -0.00008 -0.05378 -0.00170 -0.05545 -2.07837 D40 -1.92179 0.00016 -0.05548 0.00148 -0.05389 -1.97569 D41 0.17965 -0.00008 -0.05861 -0.00096 -0.05923 0.12042 D42 2.17886 0.00010 -0.06162 0.00020 -0.06119 2.11767 D43 2.31093 0.00004 -0.04419 -0.00035 -0.04485 2.26608 D44 -1.87081 -0.00020 -0.04731 -0.00279 -0.05018 -1.92099 D45 0.12840 -0.00002 -0.05032 -0.00163 -0.05215 0.07625 D46 -2.82113 0.00009 0.00112 0.00005 -0.00003 -2.82116 D47 0.29186 -0.00003 -0.00954 -0.00335 -0.01411 0.27775 D48 1.65028 -0.00015 0.01043 -0.00005 0.01193 1.66221 D49 -1.51992 -0.00028 -0.00022 -0.00345 -0.00214 -1.52206 D50 -0.20629 0.00002 0.01047 0.00116 0.01131 -0.19498 D51 2.90670 -0.00010 -0.00019 -0.00223 -0.00276 2.90394 D52 1.87537 -0.00004 -0.02772 0.00036 -0.02735 1.84802 D53 -2.41297 -0.00006 -0.02178 -0.00076 -0.02253 -2.43550 D54 -0.18035 -0.00009 -0.02290 0.00018 -0.02271 -0.20305 D55 -1.23783 0.00008 -0.01710 0.00370 -0.01340 -1.25124 D56 0.75701 0.00006 -0.01115 0.00258 -0.00859 0.74843 D57 2.98964 0.00003 -0.01227 0.00352 -0.00876 2.98088 Item Value Threshold Converged? Maximum Force 0.000686 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.134475 0.001800 NO RMS Displacement 0.038638 0.001200 NO Predicted change in Energy=-2.478395D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074797 -0.632765 0.052576 2 6 0 0.067083 0.407503 1.169304 3 6 0 1.403724 0.055899 1.826212 4 6 0 2.381708 -0.248126 0.681718 5 6 0 1.330200 -0.839472 -0.515448 6 6 0 1.947761 0.153577 -1.290297 7 6 0 3.091044 -0.061764 -2.186733 8 1 0 2.657454 -0.021359 -3.198074 9 1 0 3.816518 0.750393 -2.135239 10 1 0 3.563556 -1.033415 -2.058600 11 1 0 1.528907 1.155907 -1.258241 12 1 0 1.622555 -1.858696 -0.744020 13 1 0 2.955951 0.651341 0.426847 14 1 0 3.104537 -1.046461 0.820243 15 1 0 1.792352 0.850191 2.462780 16 1 0 1.298989 -0.848501 2.429403 17 1 0 0.104240 1.419241 0.757053 18 1 0 -0.765287 0.377384 1.872013 19 1 0 -0.415138 -1.585166 0.460247 20 1 0 -0.776837 -0.340235 -0.728800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532765 0.000000 3 C 2.409579 1.530282 0.000000 4 C 2.564797 2.454604 1.535823 0.000000 5 C 1.529508 2.447202 2.508081 1.699578 0.000000 6 C 2.551937 3.106616 3.165145 2.058766 1.402825 7 C 3.919578 4.541754 4.354839 2.960726 2.549234 8 H 4.290191 5.095874 5.178925 3.896183 3.102804 9 H 4.673542 5.009574 4.690095 3.315262 3.366478 10 H 4.225541 4.972015 4.576379 3.085901 2.721546 11 H 2.736686 2.930871 3.277123 2.542050 2.138402 12 H 2.240195 3.349023 3.212422 2.281004 1.084681 13 H 3.312770 2.992701 2.173059 1.097158 2.398648 14 H 3.296759 3.385556 2.262728 1.085823 2.230513 15 H 3.390352 2.201274 1.089564 2.173896 3.455197 16 H 2.753750 2.164022 1.092130 2.141759 2.945030 17 H 2.176941 1.093135 2.165747 2.823588 2.867755 18 H 2.192608 1.089747 2.193185 3.422228 3.401731 19 H 1.090456 2.169338 2.804856 3.107905 2.134067 20 H 1.090405 2.207739 3.382286 3.460412 2.175859 6 7 8 9 10 6 C 0.000000 7 C 1.468695 0.000000 8 H 2.043008 1.101111 0.000000 9 H 2.135970 1.090213 1.751757 0.000000 10 H 2.147098 1.088022 1.773043 1.803285 0.000000 11 H 1.086799 2.187485 2.534271 2.483291 3.094108 12 H 2.110312 2.732553 3.235615 3.681890 2.485296 13 H 2.052510 2.712483 3.698875 2.704564 3.063500 14 H 2.689349 3.164129 4.171042 3.531356 2.915237 15 H 3.820342 4.912864 5.792519 5.024837 5.208456 16 H 3.906562 5.013893 5.847913 5.452556 5.030370 17 H 3.031851 4.447499 4.923135 4.753285 5.090215 18 H 4.172640 5.615831 6.130248 6.098372 6.014895 19 H 3.416273 4.649792 5.026890 5.486191 4.741205 20 H 2.825343 4.142900 4.241857 4.926099 4.592154 11 12 13 14 15 11 H 0.000000 12 H 3.059579 0.000000 13 H 2.265074 3.073949 0.000000 14 H 3.413668 2.302806 1.749106 0.000000 15 H 3.742842 4.201246 2.353408 2.831440 0.000000 16 H 4.203478 3.346013 3.000880 2.426642 1.769201 17 H 2.482021 3.911952 2.971694 3.884001 2.466383 18 H 3.958271 4.188731 4.001397 4.255479 2.667221 19 H 3.774386 2.382702 4.045655 3.578815 3.848911 20 H 2.799143 2.839549 4.031433 4.238320 4.266618 16 17 18 19 20 16 H 0.000000 17 H 3.060528 0.000000 18 H 2.464693 1.756325 0.000000 19 H 2.712652 3.063382 2.442804 0.000000 20 H 3.813350 2.465727 2.698025 1.759123 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982890 -1.266911 0.286884 2 6 0 -1.828309 -0.326731 -0.579545 3 6 0 -1.560155 1.056849 0.016746 4 6 0 -0.051380 1.122731 0.296046 5 6 0 0.310081 -0.510623 0.596155 6 6 0 1.272927 -0.291450 -0.400243 7 6 0 2.676693 0.065009 -0.156435 8 1 0 3.235795 -0.857573 -0.377098 9 1 0 3.041325 0.815618 -0.858000 10 1 0 2.878332 0.345522 0.875285 11 1 0 0.972868 -0.431313 -1.435393 12 1 0 0.694519 -0.588058 1.607463 13 1 0 0.468862 1.591161 -0.548748 14 1 0 0.284906 1.639239 1.189993 15 1 0 -1.865901 1.873483 -0.636536 16 1 0 -2.084273 1.163074 0.968987 17 1 0 -1.501031 -0.357801 -1.622074 18 1 0 -2.885674 -0.590107 -0.566860 19 1 0 -1.486977 -1.469869 1.232294 20 1 0 -0.774554 -2.226623 -0.186962 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0714899 1.9043008 1.6197755 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 317.9778988733 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 -0.982890 -1.266911 0.286884 2 C 2 1.9255 1.100 -1.828309 -0.326731 -0.579545 3 C 3 1.9255 1.100 -1.560155 1.056849 0.016746 4 C 4 1.9255 1.100 -0.051380 1.122731 0.296046 5 C 5 1.9255 1.100 0.310081 -0.510623 0.596155 6 C 6 1.9255 1.100 1.272927 -0.291450 -0.400243 7 C 7 1.9255 1.100 2.676693 0.065009 -0.156435 8 H 8 1.4430 1.100 3.235795 -0.857573 -0.377098 9 H 9 1.4430 1.100 3.041325 0.815618 -0.858000 10 H 10 1.4430 1.100 2.878332 0.345522 0.875285 11 H 11 1.4430 1.100 0.972868 -0.431313 -1.435393 12 H 12 1.4430 1.100 0.694519 -0.588058 1.607463 13 H 13 1.4430 1.100 0.468862 1.591161 -0.548748 14 H 14 1.4430 1.100 0.284906 1.639239 1.189993 15 H 15 1.4430 1.100 -1.865901 1.873483 -0.636536 16 H 16 1.4430 1.100 -2.084273 1.163074 0.968987 17 H 17 1.4430 1.100 -1.501031 -0.357801 -1.622074 18 H 18 1.4430 1.100 -2.885674 -0.590107 -0.566860 19 H 19 1.4430 1.100 -1.486977 -1.469869 1.232294 20 H 20 1.4430 1.100 -0.774554 -2.226623 -0.186962 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.14D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.003738 0.001362 0.002152 Ang= -0.52 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= 5846448. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1302 52. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 762 605. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -274.434838048 A.U. after 9 cycles NFock= 9 Conv=0.94D-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 0.000464548 0.000079969 0.000173175 2 6 -0.000360677 -0.000209235 0.000326413 3 6 0.000134703 0.000118428 0.000251905 4 6 -0.000056672 0.000608699 0.000385090 5 6 -0.000696823 -0.000576435 -0.000913250 6 6 0.000405356 0.000027968 0.000320238 7 6 -0.000201039 -0.000252583 -0.000705772 8 1 0.000141468 0.000105696 0.000063971 9 1 -0.000024493 0.000011221 0.000036569 10 1 0.000007280 0.000018932 0.000177378 11 1 0.000077170 0.000028607 0.000002712 12 1 0.000181786 -0.000010260 0.000160297 13 1 -0.000253876 -0.000103693 -0.000055363 14 1 -0.000072169 -0.000170337 -0.000082788 15 1 0.000057960 0.000054857 -0.000072649 16 1 -0.000095484 0.000133741 0.000017891 17 1 -0.000008695 -0.000015292 -0.000087499 18 1 0.000079795 -0.000159855 0.000104577 19 1 -0.000031844 0.000007852 0.000113624 20 1 0.000251705 0.000301721 -0.000216519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000913250 RMS 0.000265560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451012 RMS 0.000134572 Search for a local minimum. Step number 38 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 35 36 37 38 DE= 1.04D-05 DEPred=-2.48D-06 R=-4.20D+00 Trust test=-4.20D+00 RLast= 3.19D-01 DXMaxT set to 8.89D-01 ITU= -1 0 1 1 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00090 0.00278 0.00392 0.01388 0.01470 Eigenvalues --- 0.01926 0.01996 0.02735 0.03927 0.04223 Eigenvalues --- 0.04428 0.04897 0.04969 0.05253 0.05461 Eigenvalues --- 0.05612 0.05869 0.06208 0.06607 0.07015 Eigenvalues --- 0.07312 0.07385 0.07990 0.08419 0.09590 Eigenvalues --- 0.11055 0.11298 0.14759 0.15273 0.15968 Eigenvalues --- 0.16664 0.18231 0.19947 0.20229 0.24873 Eigenvalues --- 0.25736 0.26531 0.28185 0.30960 0.31232 Eigenvalues --- 0.31710 0.31848 0.31908 0.31961 0.31985 Eigenvalues --- 0.31996 0.32207 0.32276 0.32426 0.32997 Eigenvalues --- 0.33773 0.34727 0.36121 0.43490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-5.83652997D-05. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 1 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.46286 0.52907 0.00807 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.02373143 RMS(Int)= 0.00021994 Iteration 2 RMS(Cart)= 0.00028497 RMS(Int)= 0.00001761 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89651 0.00005 0.00163 0.00033 0.00197 2.89848 R2 2.89035 -0.00017 0.00189 -0.00088 0.00104 2.89139 R3 2.06066 0.00005 -0.00010 -0.00001 -0.00011 2.06056 R4 2.06057 0.00007 -0.00002 0.00015 0.00013 2.06070 R5 2.89181 -0.00009 -0.00091 0.00015 -0.00078 2.89104 R6 2.06573 0.00001 -0.00029 0.00011 -0.00019 2.06554 R7 2.05932 0.00001 0.00005 -0.00005 0.00001 2.05933 R8 2.90228 0.00011 0.00024 -0.00096 -0.00073 2.90155 R9 2.05898 0.00001 0.00020 0.00010 0.00030 2.05928 R10 2.06383 -0.00008 -0.00010 -0.00001 -0.00011 2.06371 R11 3.21174 0.00033 -0.00325 0.00188 -0.00137 3.21037 R12 2.07333 -0.00021 -0.00077 -0.00009 -0.00086 2.07247 R13 2.05191 0.00007 0.00001 0.00004 0.00004 2.05195 R14 2.65096 0.00024 0.00007 0.00050 0.00057 2.65153 R15 2.04975 0.00002 0.00043 -0.00023 0.00020 2.04995 R16 2.77543 0.00021 -0.00214 0.00118 -0.00096 2.77447 R17 2.05375 0.00000 0.00024 0.00007 0.00031 2.05406 R18 2.08080 -0.00011 0.00048 -0.00063 -0.00015 2.08065 R19 2.06020 0.00000 0.00032 0.00011 0.00043 2.06064 R20 2.05606 -0.00001 -0.00020 0.00005 -0.00015 2.05592 A1 1.85174 0.00042 0.00442 0.00078 0.00529 1.85704 A2 1.92759 -0.00021 0.00091 0.00055 0.00144 1.92903 A3 1.98189 -0.00008 -0.00275 -0.00160 -0.00439 1.97750 A4 1.88337 -0.00005 -0.00124 0.00139 0.00012 1.88349 A5 1.94073 -0.00029 -0.00141 -0.00136 -0.00279 1.93793 A6 1.87682 0.00019 0.00011 0.00038 0.00050 1.87732 A7 1.81076 -0.00000 0.00301 0.00022 0.00329 1.81405 A8 1.93535 -0.00017 -0.00147 -0.00004 -0.00151 1.93384 A9 1.96097 0.00014 -0.00057 -0.00037 -0.00097 1.96000 A10 1.92288 0.00001 -0.00050 0.00042 -0.00010 1.92278 A11 1.96493 -0.00006 -0.00114 -0.00058 -0.00173 1.96320 A12 1.86997 0.00007 0.00061 0.00034 0.00096 1.87093 A13 1.85646 -0.00017 0.00052 0.00004 0.00058 1.85704 A14 1.97670 0.00008 0.00000 -0.00011 -0.00011 1.97659 A15 1.92154 -0.00003 0.00077 -0.00017 0.00060 1.92213 A16 1.93110 0.00009 -0.00215 0.00016 -0.00200 1.92909 A17 1.88464 0.00003 0.00048 0.00030 0.00079 1.88543 A18 1.89148 -0.00002 0.00038 -0.00019 0.00019 1.89167 A19 1.77197 0.00032 -0.00032 -0.00063 -0.00089 1.77108 A20 1.92209 -0.00002 -0.00015 0.00055 0.00039 1.92248 A21 2.06505 -0.00010 -0.00297 -0.00034 -0.00332 2.06173 A22 2.03245 -0.00018 -0.00533 0.00092 -0.00443 2.02802 A23 1.81925 -0.00018 0.00411 -0.00025 0.00384 1.82309 A24 1.85873 0.00014 0.00399 -0.00023 0.00376 1.86250 A25 1.83351 -0.00045 0.00126 0.00007 0.00140 1.83491 A26 2.11046 0.00012 0.00078 -0.00050 0.00030 2.11076 A27 2.04074 0.00012 -0.00216 0.00070 -0.00147 2.03927 A28 1.44083 0.00014 0.00844 -0.00063 0.00779 1.44862 A29 1.88454 0.00016 -0.00373 -0.00113 -0.00489 1.87965 A30 2.01543 -0.00016 -0.00133 0.00059 -0.00074 2.01468 A31 2.18466 -0.00001 0.00121 -0.00035 0.00087 2.18553 A32 2.05660 0.00007 -0.00077 0.00035 -0.00040 2.05619 A33 2.04119 -0.00006 -0.00022 -0.00011 -0.00032 2.04088 A34 1.82213 0.00019 0.00010 0.00131 0.00142 1.82354 A35 1.96054 -0.00010 -0.00131 -0.00048 -0.00179 1.95875 A36 1.97917 -0.00015 0.00133 -0.00152 -0.00019 1.97899 A37 1.85259 -0.00007 -0.00176 0.00016 -0.00160 1.85099 A38 1.88804 0.00011 0.00142 0.00074 0.00216 1.89020 A39 1.95058 0.00005 0.00011 0.00006 0.00017 1.95075 D1 -0.65542 0.00002 0.02421 0.00294 0.02716 -0.62826 D2 1.40849 -0.00005 0.02461 0.00354 0.02816 1.43666 D3 -2.78256 0.00001 0.02399 0.00370 0.02769 -2.75487 D4 1.38117 0.00009 0.02572 0.00531 0.03104 1.41221 D5 -2.83810 0.00002 0.02612 0.00591 0.03204 -2.80606 D6 -0.74597 0.00008 0.02550 0.00606 0.03157 -0.71440 D7 -2.79227 0.00014 0.02461 0.00509 0.02969 -2.76259 D8 -0.72836 0.00006 0.02500 0.00569 0.03069 -0.69767 D9 1.36377 0.00013 0.02438 0.00585 0.03022 1.39399 D10 0.32715 -0.00008 -0.03044 -0.00468 -0.03511 0.29204 D11 -1.24830 -0.00001 -0.04154 -0.00383 -0.04536 -1.29366 D12 2.41582 -0.00014 -0.03554 -0.00565 -0.04117 2.37465 D13 -1.73895 -0.00004 -0.03320 -0.00643 -0.03963 -1.77858 D14 2.96879 0.00004 -0.04429 -0.00558 -0.04989 2.91890 D15 0.34972 -0.00009 -0.03830 -0.00739 -0.04569 0.30403 D16 2.48992 -0.00008 -0.03178 -0.00697 -0.03873 2.45119 D17 0.91447 -0.00000 -0.04288 -0.00611 -0.04899 0.86549 D18 -1.70459 -0.00013 -0.03688 -0.00793 -0.04479 -1.74939 D19 0.74465 -0.00025 -0.00678 0.00043 -0.00633 0.73832 D20 2.86953 -0.00020 -0.00910 0.00058 -0.00850 2.86103 D21 -1.29299 -0.00018 -0.00804 0.00013 -0.00790 -1.30089 D22 -1.32787 -0.00006 -0.00649 0.00015 -0.00633 -1.33420 D23 0.79702 -0.00000 -0.00881 0.00030 -0.00851 0.78851 D24 2.91768 0.00001 -0.00775 -0.00015 -0.00790 2.90978 D25 2.86915 -0.00011 -0.00617 -0.00019 -0.00635 2.86281 D26 -1.28915 -0.00006 -0.00849 -0.00004 -0.00852 -1.29767 D27 0.83151 -0.00004 -0.00743 -0.00049 -0.00791 0.82360 D28 -0.51294 0.00005 -0.01187 -0.00306 -0.01493 -0.52787 D29 1.65093 0.00002 -0.01837 -0.00208 -0.02045 1.63048 D30 -2.48978 0.00011 -0.01533 -0.00218 -0.01752 -2.50729 D31 -2.66659 0.00000 -0.01092 -0.00304 -0.01396 -2.68055 D32 -0.50273 -0.00003 -0.01743 -0.00206 -0.01948 -0.52221 D33 1.63976 0.00006 -0.01438 -0.00216 -0.01655 1.62320 D34 1.54922 -0.00005 -0.01044 -0.00309 -0.01353 1.53569 D35 -2.57011 -0.00009 -0.01695 -0.00210 -0.01904 -2.58915 D36 -0.42762 0.00000 -0.01390 -0.00221 -0.01611 -0.44374 D37 0.11146 0.00005 0.02562 0.00473 0.03036 0.14182 D38 2.20757 0.00020 0.02848 0.00407 0.03254 2.24011 D39 -2.07837 0.00007 0.02953 0.00449 0.03403 -2.04435 D40 -1.97569 -0.00005 0.02874 0.00402 0.03276 -1.94292 D41 0.12042 0.00010 0.03160 0.00335 0.03494 0.15537 D42 2.11767 -0.00002 0.03266 0.00377 0.03643 2.15410 D43 2.26608 -0.00000 0.02387 0.00398 0.02786 2.29394 D44 -1.92099 0.00015 0.02673 0.00331 0.03004 -1.89096 D45 0.07625 0.00002 0.02779 0.00374 0.03152 0.10777 D46 -2.82116 -0.00006 0.00009 0.00102 0.00113 -2.82003 D47 0.27775 -0.00014 0.00761 -0.00198 0.00566 0.28341 D48 1.66221 0.00038 -0.00635 0.00131 -0.00506 1.65715 D49 -1.52206 0.00031 0.00117 -0.00169 -0.00054 -1.52260 D50 -0.19498 0.00014 -0.00607 0.00285 -0.00322 -0.19820 D51 2.90394 0.00007 0.00145 -0.00015 0.00131 2.90524 D52 1.84802 0.00004 0.01462 -0.00337 0.01125 1.85927 D53 -2.43550 0.00002 0.01199 -0.00266 0.00933 -2.42617 D54 -0.20305 -0.00013 0.01215 -0.00429 0.00786 -0.19520 D55 -1.25124 0.00011 0.00716 -0.00040 0.00676 -1.24448 D56 0.74843 0.00009 0.00454 0.00030 0.00484 0.75327 D57 2.98088 -0.00006 0.00470 -0.00133 0.00337 2.98425 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.084339 0.001800 NO RMS Displacement 0.023725 0.001200 NO Predicted change in Energy=-3.023962D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075173 -0.617224 0.046683 2 6 0 0.061352 0.397562 1.188671 3 6 0 1.403693 0.047823 1.833888 4 6 0 2.380257 -0.226776 0.681293 5 6 0 1.333016 -0.830433 -0.512438 6 6 0 1.950120 0.148755 -1.305624 7 6 0 3.096050 -0.080073 -2.194470 8 1 0 2.668338 -0.049420 -3.208568 9 1 0 3.822197 0.732137 -2.148774 10 1 0 3.566574 -1.050511 -2.051357 11 1 0 1.530658 1.151418 -1.291285 12 1 0 1.626997 -1.853309 -0.722354 13 1 0 2.929864 0.687269 0.425924 14 1 0 3.120816 -1.009843 0.813349 15 1 0 1.788196 0.835783 2.481017 16 1 0 1.310501 -0.866936 2.423082 17 1 0 0.084896 1.418783 0.799721 18 1 0 -0.767461 0.340433 1.893909 19 1 0 -0.433713 -1.574357 0.426578 20 1 0 -0.762656 -0.295605 -0.736299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533808 0.000000 3 C 2.413180 1.529870 0.000000 4 C 2.565993 2.454497 1.535434 0.000000 5 C 1.530056 2.453339 2.506307 1.698856 0.000000 6 C 2.552894 3.138607 3.188307 2.067336 1.403128 7 C 3.920198 4.569811 4.371281 2.967135 2.549619 8 H 4.294870 5.131459 5.199533 3.904543 3.108405 9 H 4.672291 5.039290 4.709464 3.317828 3.363814 10 H 4.225143 4.988114 4.580341 3.090835 2.721303 11 H 2.738056 2.979487 3.316738 2.551921 2.138551 12 H 2.239801 3.342107 3.193516 2.276673 1.084789 13 H 3.297844 2.982294 2.172659 1.096703 2.394549 14 H 3.310026 3.388506 2.260236 1.085845 2.232964 15 H 3.392544 2.200952 1.089724 2.172228 3.456044 16 H 2.762195 2.164047 1.092071 2.141965 2.935833 17 H 2.176698 1.093037 2.165239 2.826760 2.887652 18 H 2.192855 1.089750 2.191605 3.420570 3.401975 19 H 1.090400 2.171252 2.826314 3.130381 2.134597 20 H 1.090473 2.205669 3.378886 3.448508 2.174395 6 7 8 9 10 6 C 0.000000 7 C 1.468184 0.000000 8 H 2.043601 1.101032 0.000000 9 H 2.134458 1.090443 1.750824 0.000000 10 H 2.146458 1.087945 1.774302 1.803516 0.000000 11 H 1.086963 2.186953 2.532252 2.482385 3.093729 12 H 2.110183 2.733058 3.243403 3.679418 2.484491 13 H 2.061105 2.735489 3.717612 2.725316 3.092281 14 H 2.683826 3.148342 4.159682 3.507222 2.899464 15 H 3.851866 4.940593 5.824913 5.057952 5.221413 16 H 3.917140 5.012895 5.850430 5.455962 5.014396 17 H 3.086180 4.503199 4.989606 4.809629 5.133045 18 H 4.202261 5.640778 6.163762 6.128759 6.023596 19 H 3.413546 4.643490 5.016217 5.483167 4.734646 20 H 2.807265 4.130657 4.236087 4.906344 4.587101 11 12 13 14 15 11 H 0.000000 12 H 3.059633 0.000000 13 H 2.263188 3.077425 0.000000 14 H 3.410152 2.302458 1.751213 0.000000 15 H 3.794235 4.185546 2.355604 2.821937 0.000000 16 H 4.233054 3.311626 3.004417 2.426706 1.769407 17 H 2.556173 3.924459 2.961196 3.887830 2.463306 18 H 4.010550 4.170224 3.993180 4.255532 2.668605 19 H 3.773547 2.375791 4.053221 3.619798 3.868640 20 H 2.767882 2.852556 3.993934 4.241803 4.258873 16 17 18 19 20 16 H 0.000000 17 H 3.059725 0.000000 18 H 2.460831 1.756871 0.000000 19 H 2.743858 3.060568 2.435337 0.000000 20 H 3.821791 2.452922 2.706023 1.759458 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974062 -1.270076 0.279492 2 6 0 -1.847448 -0.330788 -0.561639 3 6 0 -1.569596 1.054571 0.024947 4 6 0 -0.055534 1.125865 0.270081 5 6 0 0.312066 -0.501603 0.589966 6 6 0 1.286736 -0.297237 -0.398479 7 6 0 2.685748 0.069085 -0.145225 8 1 0 3.253284 -0.851246 -0.352991 9 1 0 3.051310 0.814804 -0.851859 10 1 0 2.875671 0.362290 0.885107 11 1 0 0.998570 -0.453516 -1.434830 12 1 0 0.685197 -0.561666 1.606790 13 1 0 0.446608 1.574528 -0.595548 14 1 0 0.296441 1.660687 1.147086 15 1 0 -1.890358 1.868852 -0.624327 16 1 0 -2.073326 1.162949 0.987822 17 1 0 -1.549733 -0.361523 -1.612900 18 1 0 -2.903062 -0.597833 -0.517794 19 1 0 -1.463282 -1.501603 1.226082 20 1 0 -0.754777 -2.215623 -0.217485 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1022001 1.8924621 1.6066924 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 317.6277595420 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 -0.974062 -1.270076 0.279492 2 C 2 1.9255 1.100 -1.847448 -0.330788 -0.561639 3 C 3 1.9255 1.100 -1.569596 1.054571 0.024947 4 C 4 1.9255 1.100 -0.055534 1.125865 0.270081 5 C 5 1.9255 1.100 0.312066 -0.501603 0.589966 6 C 6 1.9255 1.100 1.286736 -0.297237 -0.398479 7 C 7 1.9255 1.100 2.685748 0.069085 -0.145225 8 H 8 1.4430 1.100 3.253284 -0.851246 -0.352991 9 H 9 1.4430 1.100 3.051310 0.814804 -0.851859 10 H 10 1.4430 1.100 2.875671 0.362290 0.885107 11 H 11 1.4430 1.100 0.998570 -0.453516 -1.434830 12 H 12 1.4430 1.100 0.685197 -0.561666 1.606790 13 H 13 1.4430 1.100 0.446608 1.574528 -0.595548 14 H 14 1.4430 1.100 0.296441 1.660687 1.147086 15 H 15 1.4430 1.100 -1.890358 1.868852 -0.624327 16 H 16 1.4430 1.100 -2.073326 1.162949 0.987822 17 H 17 1.4430 1.100 -1.549733 -0.361523 -1.612900 18 H 18 1.4430 1.100 -2.903062 -0.597833 -0.517794 19 H 19 1.4430 1.100 -1.463282 -1.501603 1.226082 20 H 20 1.4430 1.100 -0.754777 -2.215623 -0.217485 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002256 -0.000814 -0.001347 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= 5888403. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1055 1008. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 403. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1154 406. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -274.434865869 A.U. after 9 cycles NFock= 9 Conv=0.52D-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 -0.000037205 0.000006537 0.000068305 2 6 -0.000073277 -0.000010711 -0.000053408 3 6 -0.000024948 0.000094670 0.000139829 4 6 0.000515408 -0.000111307 0.000113458 5 6 -0.000277660 -0.000220032 -0.000357346 6 6 -0.000054887 0.000081458 0.000184090 7 6 0.000038135 -0.000096878 -0.000106789 8 1 0.000016957 0.000047665 0.000049823 9 1 -0.000004544 -0.000006722 0.000001784 10 1 0.000007929 -0.000016402 0.000035632 11 1 -0.000019334 0.000005945 -0.000102396 12 1 0.000049481 0.000013466 0.000065563 13 1 -0.000141965 0.000093386 0.000005988 14 1 -0.000050707 0.000009549 0.000002525 15 1 0.000003302 0.000044161 -0.000051739 16 1 -0.000040146 0.000025844 -0.000019952 17 1 0.000067521 0.000017437 -0.000028319 18 1 -0.000019287 -0.000053130 0.000000736 19 1 0.000021390 0.000036022 0.000079635 20 1 0.000023837 0.000039041 -0.000027419 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515408 RMS 0.000110807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000268521 RMS 0.000040844 Search for a local minimum. Step number 39 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 34 35 36 37 38 39 DE= -2.78D-05 DEPred=-3.02D-05 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-01 DXNew= 1.4957D+00 5.8711D-01 Trust test= 9.20D-01 RLast= 1.96D-01 DXMaxT set to 8.89D-01 ITU= 1 -1 0 1 1 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 -1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00091 0.00310 0.00392 0.01129 0.01644 Eigenvalues --- 0.01912 0.02042 0.02729 0.03929 0.04373 Eigenvalues --- 0.04585 0.04898 0.04972 0.05254 0.05437 Eigenvalues --- 0.05570 0.05897 0.06123 0.06637 0.07035 Eigenvalues --- 0.07256 0.07384 0.07959 0.08432 0.09602 Eigenvalues --- 0.10944 0.11318 0.15002 0.15185 0.15947 Eigenvalues --- 0.16690 0.18345 0.19813 0.20444 0.24636 Eigenvalues --- 0.25621 0.26494 0.28302 0.30706 0.31369 Eigenvalues --- 0.31712 0.31861 0.31910 0.31960 0.31993 Eigenvalues --- 0.32000 0.32203 0.32262 0.32405 0.32979 Eigenvalues --- 0.33778 0.34647 0.36219 0.42131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.60656672D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03717 0.27269 0.00881 -0.57492 0.23820 RFO-DIIS coefs: 0.04902 -0.02747 -0.01747 0.03436 -0.02039 Iteration 1 RMS(Cart)= 0.00208918 RMS(Int)= 0.00001894 Iteration 2 RMS(Cart)= 0.00000397 RMS(Int)= 0.00001862 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89848 -0.00004 -0.00047 0.00027 -0.00016 2.89832 R2 2.89139 0.00002 -0.00065 0.00035 -0.00028 2.89110 R3 2.06056 -0.00001 0.00019 -0.00030 -0.00011 2.06045 R4 2.06070 0.00002 -0.00010 0.00022 0.00012 2.06082 R5 2.89104 0.00003 -0.00031 0.00054 0.00022 2.89126 R6 2.06554 0.00002 0.00018 -0.00013 0.00005 2.06559 R7 2.05933 0.00002 -0.00011 0.00016 0.00005 2.05938 R8 2.90155 0.00011 -0.00024 0.00042 0.00015 2.90170 R9 2.05928 -0.00001 -0.00006 0.00010 0.00004 2.05932 R10 2.06371 -0.00002 -0.00011 0.00004 -0.00007 2.06365 R11 3.21037 0.00027 0.00162 0.00147 0.00307 3.21344 R12 2.07247 -0.00000 -0.00003 -0.00005 -0.00008 2.07239 R13 2.05195 -0.00004 -0.00014 0.00002 -0.00011 2.05184 R14 2.65153 0.00002 -0.00031 -0.00013 -0.00044 2.65109 R15 2.04995 -0.00001 -0.00005 -0.00002 -0.00007 2.04988 R16 2.77447 0.00006 0.00054 0.00003 0.00056 2.77503 R17 2.05406 0.00002 0.00005 0.00007 0.00011 2.05418 R18 2.08065 -0.00005 -0.00049 0.00014 -0.00036 2.08029 R19 2.06064 0.00000 0.00006 0.00005 0.00011 2.06074 R20 2.05592 0.00001 -0.00010 0.00007 -0.00003 2.05589 A1 1.85704 0.00001 0.00007 0.00007 0.00019 1.85723 A2 1.92903 -0.00004 -0.00013 -0.00017 -0.00031 1.92871 A3 1.97750 -0.00001 -0.00061 0.00009 -0.00053 1.97696 A4 1.88349 0.00003 0.00071 -0.00016 0.00052 1.88401 A5 1.93793 -0.00003 -0.00073 0.00008 -0.00066 1.93727 A6 1.87732 0.00003 0.00073 0.00007 0.00082 1.87814 A7 1.81405 0.00007 -0.00025 0.00023 -0.00002 1.81403 A8 1.93384 -0.00001 0.00021 -0.00021 0.00001 1.93385 A9 1.96000 -0.00005 -0.00032 -0.00007 -0.00040 1.95960 A10 1.92278 -0.00005 -0.00055 0.00030 -0.00026 1.92252 A11 1.96320 -0.00001 0.00003 -0.00015 -0.00011 1.96308 A12 1.87093 0.00005 0.00083 -0.00008 0.00075 1.87168 A13 1.85704 -0.00001 -0.00018 0.00016 -0.00012 1.85692 A14 1.97659 0.00001 -0.00041 0.00035 -0.00003 1.97656 A15 1.92213 -0.00003 0.00012 -0.00039 -0.00024 1.92189 A16 1.92909 -0.00001 -0.00027 -0.00013 -0.00038 1.92871 A17 1.88543 0.00002 0.00048 -0.00018 0.00034 1.88577 A18 1.89167 0.00002 0.00029 0.00016 0.00043 1.89210 A19 1.77108 -0.00005 -0.00062 -0.00013 -0.00082 1.77026 A20 1.92248 -0.00005 -0.00012 -0.00075 -0.00085 1.92162 A21 2.06173 0.00004 0.00001 0.00069 0.00074 2.06248 A22 2.02802 -0.00001 0.00041 -0.00028 0.00016 2.02818 A23 1.82309 0.00003 0.00005 -0.00023 -0.00016 1.82293 A24 1.86250 0.00004 0.00027 0.00068 0.00092 1.86342 A25 1.83491 -0.00001 -0.00028 -0.00005 -0.00034 1.83457 A26 2.11076 -0.00004 0.00014 0.00010 0.00025 2.11101 A27 2.03927 0.00005 0.00109 0.00014 0.00121 2.04048 A28 1.44862 -0.00003 -0.00286 0.00005 -0.00280 1.44582 A29 1.87965 -0.00003 -0.00119 -0.00020 -0.00138 1.87827 A30 2.01468 0.00002 0.00090 -0.00014 0.00075 2.01544 A31 2.18553 -0.00002 0.00028 -0.00016 0.00012 2.18565 A32 2.05619 0.00006 -0.00012 0.00039 0.00026 2.05646 A33 2.04088 -0.00005 -0.00018 -0.00025 -0.00044 2.04044 A34 1.82354 -0.00002 -0.00004 0.00073 0.00069 1.82424 A35 1.95875 -0.00002 -0.00009 -0.00050 -0.00059 1.95816 A36 1.97899 -0.00001 -0.00016 -0.00005 -0.00022 1.97877 A37 1.85099 -0.00001 -0.00004 -0.00028 -0.00031 1.85069 A38 1.89020 0.00005 0.00058 0.00061 0.00118 1.89138 A39 1.95075 0.00001 -0.00020 -0.00039 -0.00059 1.95017 D1 -0.62826 -0.00001 -0.00084 0.00006 -0.00075 -0.62901 D2 1.43666 -0.00004 -0.00152 0.00044 -0.00106 1.43560 D3 -2.75487 -0.00002 -0.00054 0.00014 -0.00038 -2.75525 D4 1.41221 0.00001 -0.00003 -0.00017 -0.00018 1.41203 D5 -2.80606 -0.00001 -0.00070 0.00020 -0.00049 -2.80655 D6 -0.71440 0.00001 0.00028 -0.00010 0.00019 -0.71421 D7 -2.76259 0.00002 0.00042 -0.00014 0.00028 -2.76230 D8 -0.69767 -0.00001 -0.00026 0.00023 -0.00003 -0.69770 D9 1.39399 0.00002 0.00073 -0.00006 0.00065 1.39464 D10 0.29204 -0.00001 -0.00050 0.00018 -0.00032 0.29172 D11 -1.29366 0.00004 0.00305 0.00013 0.00317 -1.29049 D12 2.37465 -0.00002 -0.00157 -0.00003 -0.00161 2.37304 D13 -1.77858 0.00002 -0.00075 0.00043 -0.00032 -1.77890 D14 2.91890 0.00007 0.00280 0.00037 0.00317 2.92208 D15 0.30403 0.00000 -0.00182 0.00021 -0.00161 0.30242 D16 2.45119 -0.00002 -0.00166 0.00039 -0.00126 2.44993 D17 0.86549 0.00002 0.00189 0.00034 0.00224 0.86773 D18 -1.74939 -0.00004 -0.00273 0.00018 -0.00255 -1.75193 D19 0.73832 0.00001 0.00192 -0.00030 0.00164 0.73996 D20 2.86103 -0.00001 0.00122 -0.00015 0.00107 2.86210 D21 -1.30089 0.00000 0.00139 0.00002 0.00143 -1.29946 D22 -1.33420 0.00000 0.00208 -0.00033 0.00177 -1.33243 D23 0.78851 -0.00001 0.00137 -0.00017 0.00120 0.78971 D24 2.90978 0.00000 0.00155 -0.00000 0.00156 2.91134 D25 2.86281 -0.00001 0.00139 -0.00033 0.00108 2.86388 D26 -1.29767 -0.00002 0.00068 -0.00017 0.00051 -1.29716 D27 0.82360 -0.00001 0.00086 -0.00000 0.00087 0.82447 D28 -0.52787 0.00003 -0.00199 0.00052 -0.00144 -0.52931 D29 1.63048 -0.00003 -0.00189 -0.00025 -0.00214 1.62833 D30 -2.50729 0.00002 -0.00162 0.00057 -0.00103 -2.50833 D31 -2.68055 0.00004 -0.00121 0.00007 -0.00111 -2.68166 D32 -0.52221 -0.00002 -0.00111 -0.00070 -0.00181 -0.52402 D33 1.62320 0.00003 -0.00084 0.00013 -0.00070 1.62251 D34 1.53569 0.00001 -0.00169 0.00007 -0.00161 1.53408 D35 -2.58915 -0.00005 -0.00159 -0.00071 -0.00231 -2.59147 D36 -0.44374 -0.00000 -0.00132 0.00012 -0.00120 -0.44494 D37 0.14182 -0.00001 0.00153 -0.00041 0.00112 0.14294 D38 2.24011 -0.00006 0.00099 -0.00029 0.00070 2.24081 D39 -2.04435 -0.00004 0.00109 -0.00042 0.00065 -2.04369 D40 -1.94292 0.00009 0.00189 0.00074 0.00264 -1.94028 D41 0.15537 0.00004 0.00135 0.00086 0.00222 0.15758 D42 2.15410 0.00005 0.00145 0.00072 0.00218 2.15627 D43 2.29394 0.00002 0.00132 0.00022 0.00151 2.29545 D44 -1.89096 -0.00003 0.00077 0.00033 0.00109 -1.88987 D45 0.10777 -0.00002 0.00087 0.00020 0.00105 0.10882 D46 -2.82003 -0.00005 -0.00296 0.00022 -0.00274 -2.82277 D47 0.28341 -0.00006 -0.00383 -0.00048 -0.00431 0.27910 D48 1.65715 -0.00002 -0.00096 0.00025 -0.00070 1.65645 D49 -1.52260 -0.00003 -0.00183 -0.00045 -0.00227 -1.52487 D50 -0.19820 0.00002 0.00166 0.00046 0.00212 -0.19608 D51 2.90524 0.00001 0.00079 -0.00024 0.00054 2.90578 D52 1.85927 0.00004 0.00395 -0.00002 0.00394 1.86321 D53 -2.42617 0.00001 0.00386 -0.00017 0.00369 -2.42248 D54 -0.19520 -0.00001 0.00337 -0.00118 0.00219 -0.19300 D55 -1.24448 0.00005 0.00482 0.00067 0.00549 -1.23898 D56 0.75327 0.00001 0.00474 0.00051 0.00524 0.75852 D57 2.98425 0.00000 0.00425 -0.00050 0.00374 2.98799 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.011700 0.001800 NO RMS Displacement 0.002090 0.001200 NO Predicted change in Energy=-1.642696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076081 -0.617951 0.047311 2 6 0 0.061791 0.397755 1.188204 3 6 0 1.404463 0.047780 1.832882 4 6 0 2.380626 -0.226104 0.679672 5 6 0 1.331208 -0.831853 -0.513401 6 6 0 1.949099 0.147767 -1.305026 7 6 0 3.096290 -0.080257 -2.192945 8 1 0 2.671185 -0.044829 -3.207778 9 1 0 3.823746 0.730582 -2.142583 10 1 0 3.565268 -1.051657 -2.051422 11 1 0 1.528867 1.150188 -1.291782 12 1 0 1.626474 -1.854641 -0.721744 13 1 0 2.927988 0.689094 0.423802 14 1 0 3.122189 -1.008323 0.810620 15 1 0 1.789345 0.835702 2.479870 16 1 0 1.311232 -0.867166 2.421713 17 1 0 0.085995 1.418613 0.798271 18 1 0 -0.766598 0.341187 1.894028 19 1 0 -0.434744 -1.574394 0.428656 20 1 0 -0.763824 -0.296016 -0.735403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533722 0.000000 3 C 2.413187 1.529986 0.000000 4 C 2.566872 2.454547 1.535513 0.000000 5 C 1.529907 2.453327 2.506823 1.700480 0.000000 6 C 2.552742 3.136976 3.186392 2.065193 1.402895 7 C 3.920689 4.568243 4.368748 2.964014 2.549761 8 H 4.297853 5.131225 5.198212 3.902505 3.110403 9 H 4.671491 5.035595 4.703560 3.311037 3.362764 10 H 4.225187 4.987015 4.578827 3.089302 2.721185 11 H 2.737762 2.978052 3.315766 2.550746 2.138558 12 H 2.240433 3.342068 3.192899 2.277025 1.084750 13 H 3.297657 2.980650 2.172077 1.096660 2.396108 14 H 3.311188 3.389050 2.260743 1.085785 2.234231 15 H 3.392678 2.201054 1.089747 2.172040 3.456921 16 H 2.761255 2.163948 1.092035 2.142258 2.935394 17 H 2.176649 1.093062 2.165170 2.825684 2.887150 18 H 2.192515 1.089778 2.191650 3.420745 3.401842 19 H 1.090342 2.170906 2.825948 3.131645 2.134812 20 H 1.090538 2.205272 3.378720 3.448897 2.173837 6 7 8 9 10 6 C 0.000000 7 C 1.468483 0.000000 8 H 2.044252 1.100842 0.000000 9 H 2.134356 1.090499 1.750514 0.000000 10 H 2.146561 1.087929 1.774893 1.803191 0.000000 11 H 1.087023 2.186985 2.530611 2.483224 3.093881 12 H 2.110436 2.733722 3.247646 3.678338 2.484301 13 H 2.059152 2.732690 3.713888 2.718536 3.092422 14 H 2.681164 3.143784 4.156831 3.498196 2.896459 15 H 3.850222 4.937842 5.822569 5.051427 5.220022 16 H 3.914785 5.010062 5.849519 5.449617 5.012349 17 H 3.083839 4.500651 4.987313 4.805496 5.131113 18 H 4.200758 5.639403 6.164072 6.125122 6.022595 19 H 3.413824 4.644722 5.020957 5.482601 4.735412 20 H 2.807378 4.131763 4.239696 4.907124 4.587367 11 12 13 14 15 11 H 0.000000 12 H 3.059978 0.000000 13 H 2.261278 3.078441 0.000000 14 H 3.408509 2.302511 1.751732 0.000000 15 H 3.793693 4.185069 2.354871 2.821932 0.000000 16 H 4.231681 3.309955 3.004578 2.427985 1.769671 17 H 2.553870 3.923991 2.957930 3.886984 2.463526 18 H 4.009118 4.170217 3.991562 4.256480 2.668445 19 H 3.773462 2.377094 4.053562 3.621893 3.868154 20 H 2.767219 2.853598 3.992954 4.242484 4.258807 16 17 18 19 20 16 H 0.000000 17 H 3.059666 0.000000 18 H 2.460884 1.757398 0.000000 19 H 2.742422 3.060372 2.434521 0.000000 20 H 3.820923 2.452407 2.705539 1.759993 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.975871 -1.269998 0.278689 2 6 0 -1.847091 -0.328614 -0.562189 3 6 0 -1.567646 1.055829 0.026102 4 6 0 -0.053273 1.125325 0.270324 5 6 0 0.311562 -0.504452 0.590248 6 6 0 1.285447 -0.298020 -0.398208 7 6 0 2.684692 0.068799 -0.145224 8 1 0 3.253596 -0.849186 -0.358543 9 1 0 3.047699 0.818560 -0.848979 10 1 0 2.875315 0.358427 0.885973 11 1 0 0.997509 -0.454257 -1.434693 12 1 0 0.684245 -0.563931 1.607231 13 1 0 0.448116 1.572736 -0.596334 14 1 0 0.300601 1.659262 1.147030 15 1 0 -1.887614 1.871250 -0.622172 16 1 0 -2.070927 1.163196 0.989285 17 1 0 -1.548314 -0.358481 -1.613200 18 1 0 -2.903113 -0.594254 -0.518953 19 1 0 -1.466404 -1.501400 1.224563 20 1 0 -0.757627 -2.215137 -0.219664 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1002585 1.8937843 1.6075319 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 317.6539046436 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 -0.975871 -1.269998 0.278689 2 C 2 1.9255 1.100 -1.847091 -0.328614 -0.562189 3 C 3 1.9255 1.100 -1.567646 1.055829 0.026102 4 C 4 1.9255 1.100 -0.053273 1.125325 0.270324 5 C 5 1.9255 1.100 0.311562 -0.504452 0.590248 6 C 6 1.9255 1.100 1.285447 -0.298020 -0.398208 7 C 7 1.9255 1.100 2.684692 0.068799 -0.145224 8 H 8 1.4430 1.100 3.253596 -0.849186 -0.358543 9 H 9 1.4430 1.100 3.047699 0.818560 -0.848979 10 H 10 1.4430 1.100 2.875315 0.358427 0.885973 11 H 11 1.4430 1.100 0.997509 -0.454257 -1.434693 12 H 12 1.4430 1.100 0.684245 -0.563931 1.607231 13 H 13 1.4430 1.100 0.448116 1.572736 -0.596334 14 H 14 1.4430 1.100 0.300601 1.659262 1.147030 15 H 15 1.4430 1.100 -1.887614 1.871250 -0.622172 16 H 16 1.4430 1.100 -2.070927 1.163196 0.989285 17 H 17 1.4430 1.100 -1.548314 -0.358481 -1.613200 18 H 18 1.4430 1.100 -2.903113 -0.594254 -0.518953 19 H 19 1.4430 1.100 -1.466404 -1.501400 1.224563 20 H 20 1.4430 1.100 -0.757627 -2.215137 -0.219664 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000517 -0.000022 0.000361 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5871603. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1394. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1137 100. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1376. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1390 264. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -274.434867756 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 -0.000005001 0.000046863 -0.000048908 2 6 0.000006488 -0.000018496 0.000012475 3 6 -0.000046827 0.000080995 0.000043819 4 6 0.000339514 -0.000012644 0.000116185 5 6 -0.000140946 -0.000105222 -0.000175682 6 6 -0.000081458 0.000070421 0.000101512 7 6 0.000050495 -0.000033727 -0.000038308 8 1 0.000011086 -0.000014677 0.000014547 9 1 -0.000006090 -0.000013868 -0.000011525 10 1 -0.000002694 -0.000026223 -0.000003907 11 1 -0.000000675 -0.000046229 -0.000053823 12 1 -0.000010376 -0.000001994 0.000018423 13 1 -0.000069386 0.000055328 0.000034223 14 1 -0.000048488 0.000006331 0.000001398 15 1 -0.000010001 0.000017492 -0.000041560 16 1 -0.000004877 0.000024198 0.000000035 17 1 0.000013034 0.000000002 0.000007087 18 1 0.000003309 0.000012442 -0.000014073 19 1 0.000001906 0.000000413 0.000024764 20 1 0.000000987 -0.000041404 0.000013318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339514 RMS 0.000065574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231105 RMS 0.000027262 Search for a local minimum. Step number 40 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 34 35 36 37 38 39 40 DE= -1.89D-06 DEPred=-1.64D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 1.4957D+00 4.9773D-02 Trust test= 1.15D+00 RLast= 1.66D-02 DXMaxT set to 8.89D-01 ITU= 1 1 -1 0 1 1 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 -1 ITU= -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 0 Eigenvalues --- 0.00094 0.00305 0.00389 0.00999 0.01699 Eigenvalues --- 0.01873 0.02026 0.02835 0.03867 0.04268 Eigenvalues --- 0.04552 0.04889 0.04966 0.05288 0.05342 Eigenvalues --- 0.05662 0.05842 0.06161 0.06641 0.07011 Eigenvalues --- 0.07124 0.07385 0.07897 0.08448 0.09615 Eigenvalues --- 0.10762 0.11342 0.14999 0.15083 0.15908 Eigenvalues --- 0.16779 0.18332 0.19047 0.20392 0.22618 Eigenvalues --- 0.25616 0.26500 0.28346 0.30176 0.31266 Eigenvalues --- 0.31708 0.31852 0.31912 0.31962 0.31996 Eigenvalues --- 0.32006 0.32195 0.32239 0.32351 0.33142 Eigenvalues --- 0.33789 0.34297 0.36201 0.42570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-1.18310689D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65971 -0.57902 -0.02516 -0.05968 0.00435 RFO-DIIS coefs: 0.00526 0.00139 0.00434 -0.00415 -0.00704 Iteration 1 RMS(Cart)= 0.00234804 RMS(Int)= 0.00004229 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00004221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89832 0.00003 -0.00028 0.00005 -0.00022 2.89809 R2 2.89110 -0.00001 -0.00037 -0.00020 -0.00060 2.89050 R3 2.06045 0.00001 -0.00004 0.00004 0.00000 2.06045 R4 2.06082 -0.00002 0.00007 -0.00007 0.00001 2.06083 R5 2.89126 -0.00001 0.00023 -0.00014 0.00013 2.89139 R6 2.06559 -0.00001 0.00008 -0.00008 -0.00001 2.06558 R7 2.05938 -0.00001 0.00001 -0.00003 -0.00002 2.05936 R8 2.90170 0.00004 0.00019 -0.00010 0.00011 2.90181 R9 2.05932 -0.00003 -0.00002 -0.00007 -0.00009 2.05923 R10 2.06365 -0.00001 -0.00005 0.00000 -0.00004 2.06360 R11 3.21344 0.00023 0.00243 0.00075 0.00314 3.21659 R12 2.07239 -0.00000 -0.00001 0.00001 -0.00000 2.07239 R13 2.05184 -0.00003 -0.00009 -0.00006 -0.00015 2.05168 R14 2.65109 -0.00001 -0.00019 -0.00023 -0.00042 2.65067 R15 2.04988 -0.00001 -0.00009 0.00002 -0.00008 2.04980 R16 2.77503 0.00007 0.00053 0.00024 0.00077 2.77580 R17 2.05418 -0.00003 0.00005 -0.00016 -0.00012 2.05406 R18 2.08029 -0.00002 -0.00024 -0.00001 -0.00025 2.08004 R19 2.06074 -0.00000 0.00004 -0.00001 0.00003 2.06077 R20 2.05589 0.00001 -0.00001 0.00002 0.00001 2.05590 A1 1.85723 0.00000 0.00004 0.00002 -0.00015 1.85708 A2 1.92871 -0.00001 -0.00042 0.00009 -0.00029 1.92842 A3 1.97696 0.00001 -0.00011 0.00011 0.00007 1.97703 A4 1.88401 0.00001 0.00031 0.00001 0.00038 1.88439 A5 1.93727 -0.00001 -0.00045 0.00011 -0.00028 1.93699 A6 1.87814 -0.00000 0.00064 -0.00033 0.00028 1.87842 A7 1.81403 0.00004 -0.00006 0.00001 -0.00015 1.81387 A8 1.93385 0.00000 0.00003 0.00022 0.00027 1.93412 A9 1.95960 -0.00002 -0.00020 -0.00001 -0.00016 1.95944 A10 1.92252 -0.00002 -0.00024 0.00008 -0.00013 1.92239 A11 1.96308 -0.00001 -0.00010 0.00003 -0.00004 1.96304 A12 1.87168 0.00001 0.00053 -0.00031 0.00021 1.87188 A13 1.85692 0.00002 0.00003 0.00015 0.00010 1.85702 A14 1.97656 0.00000 -0.00016 0.00002 -0.00012 1.97644 A15 1.92189 -0.00002 -0.00027 0.00010 -0.00016 1.92173 A16 1.92871 -0.00001 -0.00002 -0.00022 -0.00020 1.92851 A17 1.88577 -0.00000 0.00010 0.00005 0.00016 1.88592 A18 1.89210 0.00001 0.00034 -0.00009 0.00024 1.89234 A19 1.77026 -0.00004 -0.00016 -0.00024 -0.00060 1.76966 A20 1.92162 -0.00003 -0.00079 0.00009 -0.00066 1.92096 A21 2.06248 0.00002 0.00068 0.00006 0.00078 2.06326 A22 2.02818 0.00002 0.00055 0.00001 0.00060 2.02878 A23 1.82293 0.00001 -0.00064 -0.00019 -0.00076 1.82217 A24 1.86342 0.00002 0.00043 0.00025 0.00065 1.86407 A25 1.83457 -0.00001 -0.00022 -0.00002 -0.00041 1.83416 A26 2.11101 -0.00002 0.00010 0.00021 0.00029 2.11130 A27 2.04048 0.00001 0.00088 -0.00012 0.00080 2.04128 A28 1.44582 0.00001 -0.00252 0.00000 -0.00245 1.44337 A29 1.87827 0.00000 -0.00058 0.00012 -0.00040 1.87786 A30 2.01544 0.00001 0.00064 -0.00013 0.00049 2.01593 A31 2.18565 -0.00003 -0.00005 -0.00006 -0.00012 2.18553 A32 2.05646 0.00003 0.00034 -0.00005 0.00027 2.05673 A33 2.04044 -0.00000 -0.00032 0.00010 -0.00023 2.04020 A34 1.82424 -0.00000 0.00034 -0.00004 0.00030 1.82454 A35 1.95816 0.00000 -0.00017 0.00005 -0.00012 1.95805 A36 1.97877 0.00001 -0.00018 0.00002 -0.00017 1.97860 A37 1.85069 -0.00001 -0.00024 0.00021 -0.00002 1.85066 A38 1.89138 -0.00000 0.00067 -0.00029 0.00038 1.89176 A39 1.95017 0.00000 -0.00033 0.00004 -0.00030 1.94987 D1 -0.62901 -0.00000 -0.00261 -0.00007 -0.00267 -0.63168 D2 1.43560 -0.00001 -0.00290 0.00014 -0.00278 1.43282 D3 -2.75525 -0.00001 -0.00234 -0.00011 -0.00243 -2.75768 D4 1.41203 -0.00000 -0.00244 0.00000 -0.00245 1.40957 D5 -2.80655 -0.00000 -0.00274 0.00021 -0.00256 -2.80911 D6 -0.71421 -0.00000 -0.00217 -0.00004 -0.00222 -0.71643 D7 -2.76230 -0.00001 -0.00199 -0.00028 -0.00226 -2.76456 D8 -0.69770 -0.00001 -0.00229 -0.00008 -0.00236 -0.70006 D9 1.39464 -0.00001 -0.00172 -0.00032 -0.00202 1.39262 D10 0.29172 -0.00001 0.00287 -0.00001 0.00284 0.29456 D11 -1.29049 -0.00001 0.00601 -0.00006 0.00594 -1.28454 D12 2.37304 -0.00001 0.00249 0.00005 0.00251 2.37555 D13 -1.77890 0.00001 0.00319 -0.00013 0.00307 -1.77583 D14 2.92208 0.00000 0.00632 -0.00018 0.00617 2.92825 D15 0.30242 0.00000 0.00281 -0.00006 0.00274 0.30515 D16 2.44993 0.00001 0.00248 0.00020 0.00266 2.45259 D17 0.86773 0.00001 0.00561 0.00015 0.00576 0.87349 D18 -1.75193 0.00001 0.00210 0.00027 0.00233 -1.74961 D19 0.73996 0.00001 0.00114 0.00019 0.00130 0.74126 D20 2.86210 0.00000 0.00104 0.00002 0.00104 2.86314 D21 -1.29946 0.00000 0.00115 -0.00000 0.00114 -1.29831 D22 -1.33243 -0.00001 0.00125 -0.00012 0.00113 -1.33130 D23 0.78971 -0.00001 0.00115 -0.00028 0.00087 0.79058 D24 2.91134 -0.00001 0.00126 -0.00030 0.00097 2.91231 D25 2.86388 0.00000 0.00081 0.00020 0.00098 2.86486 D26 -1.29716 0.00000 0.00070 0.00004 0.00072 -1.29644 D27 0.82447 0.00000 0.00082 0.00001 0.00083 0.82529 D28 -0.52931 0.00002 0.00081 -0.00011 0.00073 -0.52858 D29 1.62833 0.00000 0.00096 -0.00020 0.00077 1.62910 D30 -2.50833 0.00002 0.00139 0.00027 0.00170 -2.50663 D31 -2.68166 0.00001 0.00101 -0.00009 0.00093 -2.68073 D32 -0.52402 -0.00000 0.00117 -0.00018 0.00097 -0.52305 D33 1.62251 0.00002 0.00160 0.00028 0.00190 1.62441 D34 1.53408 0.00001 0.00055 0.00011 0.00067 1.53475 D35 -2.59147 -0.00001 0.00071 0.00002 0.00071 -2.59076 D36 -0.44494 0.00001 0.00114 0.00049 0.00164 -0.44330 D37 0.14294 -0.00001 -0.00218 0.00004 -0.00215 0.14079 D38 2.24081 -0.00003 -0.00271 0.00026 -0.00244 2.23836 D39 -2.04369 -0.00002 -0.00277 0.00012 -0.00264 -2.04633 D40 -1.94028 0.00005 -0.00134 0.00010 -0.00124 -1.94152 D41 0.15758 0.00003 -0.00187 0.00032 -0.00153 0.15605 D42 2.15627 0.00004 -0.00193 0.00018 -0.00173 2.15454 D43 2.29545 -0.00000 -0.00175 -0.00009 -0.00186 2.29360 D44 -1.88987 -0.00002 -0.00228 0.00014 -0.00215 -1.89201 D45 0.10882 -0.00001 -0.00233 -0.00000 -0.00235 0.10647 D46 -2.82277 -0.00000 -0.00126 0.00016 -0.00116 -2.82392 D47 0.27910 -0.00002 -0.00342 0.00002 -0.00346 0.27563 D48 1.65645 0.00000 0.00049 0.00018 0.00075 1.65720 D49 -1.52487 -0.00001 -0.00168 0.00004 -0.00156 -1.52643 D50 -0.19608 -0.00000 0.00228 0.00005 0.00232 -0.19376 D51 2.90578 -0.00001 0.00012 -0.00009 0.00001 2.90579 D52 1.86321 0.00000 0.00118 -0.00026 0.00092 1.86413 D53 -2.42248 -0.00001 0.00101 -0.00001 0.00100 -2.42147 D54 -0.19300 0.00001 0.00025 0.00010 0.00036 -0.19265 D55 -1.23898 0.00001 0.00332 -0.00012 0.00320 -1.23579 D56 0.75852 0.00001 0.00315 0.00014 0.00328 0.76180 D57 2.98799 0.00002 0.00239 0.00025 0.00263 2.99062 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.009787 0.001800 NO RMS Displacement 0.002348 0.001200 NO Predicted change in Energy=-5.109698D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076411 -0.619715 0.048026 2 6 0 0.062455 0.398568 1.186341 3 6 0 1.404829 0.048595 1.831808 4 6 0 2.381256 -0.227331 0.679231 5 6 0 1.329899 -0.833337 -0.514377 6 6 0 1.948511 0.147779 -1.303191 7 6 0 3.095981 -0.078944 -2.191755 8 1 0 2.671586 -0.039650 -3.206600 9 1 0 3.824508 0.730759 -2.138348 10 1 0 3.563815 -1.051270 -2.052778 11 1 0 1.527909 1.149969 -1.289238 12 1 0 1.625789 -1.855746 -0.723476 13 1 0 2.929440 0.687393 0.423428 14 1 0 3.121528 -1.010689 0.810013 15 1 0 1.790020 0.837239 2.477652 16 1 0 1.310712 -0.865468 2.421824 17 1 0 0.087867 1.418535 0.794172 18 1 0 -0.765964 0.344301 1.892294 19 1 0 -0.433721 -1.575464 0.432370 20 1 0 -0.765487 -0.300048 -0.734451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533605 0.000000 3 C 2.413004 1.530057 0.000000 4 C 2.567589 2.454740 1.535571 0.000000 5 C 1.529587 2.452843 2.507588 1.702144 0.000000 6 C 2.552478 3.133348 3.183339 2.063486 1.402675 7 C 3.920857 4.565285 4.366385 2.962332 2.549854 8 H 4.298901 5.128111 5.195961 3.901180 3.110969 9 H 4.671314 5.031595 4.699184 3.307517 3.362552 10 H 4.225028 4.985322 4.578311 3.088882 2.721131 11 H 2.737498 2.973323 3.311963 2.549515 2.138485 12 H 2.240640 3.342655 3.194497 2.278169 1.084709 13 H 3.299181 2.980781 2.171643 1.096659 2.398047 14 H 3.310634 3.389034 2.261239 1.085705 2.235038 15 H 3.392545 2.200999 1.089700 2.171909 3.457567 16 H 2.760330 2.163874 1.092012 2.142408 2.936439 17 H 2.176738 1.093058 2.165135 2.825194 2.885458 18 H 2.192290 1.089768 2.191675 3.421005 3.401696 19 H 1.090342 2.170591 2.824228 3.130895 2.134815 20 H 1.090543 2.205219 3.378980 3.450475 2.173355 6 7 8 9 10 6 C 0.000000 7 C 1.468890 0.000000 8 H 2.044733 1.100712 0.000000 9 H 2.134647 1.090515 1.750406 0.000000 10 H 2.146813 1.087934 1.775036 1.803029 0.000000 11 H 1.086962 2.187148 2.529717 2.484168 3.094085 12 H 2.110529 2.733923 3.249277 3.677804 2.483983 13 H 2.057818 2.730236 3.711089 2.713987 3.091436 14 H 2.680233 3.143154 4.156747 3.495663 2.897039 15 H 3.846459 4.934398 5.818661 5.045586 5.218966 16 H 3.912697 5.009084 5.849198 5.446309 5.013288 17 H 3.078271 4.495215 4.980772 4.799500 5.127112 18 H 4.197394 5.636773 6.161403 6.121099 6.021478 19 H 3.414201 4.645902 5.024317 5.482679 4.736141 20 H 2.808879 4.133227 4.241792 4.909333 4.587503 11 12 13 14 15 11 H 0.000000 12 H 3.060064 0.000000 13 H 2.260860 3.079359 0.000000 14 H 3.408067 2.302813 1.752092 0.000000 15 H 3.788926 4.186450 2.353841 2.822901 0.000000 16 H 4.228610 3.312527 3.004205 2.428596 1.769764 17 H 2.546850 3.922930 2.957458 3.886448 2.463602 18 H 4.004135 4.171683 3.991402 4.256750 2.668086 19 H 3.773580 2.378260 4.053573 3.619583 3.866438 20 H 2.769477 2.852809 3.996024 4.242554 4.259300 16 17 18 19 20 16 H 0.000000 17 H 3.059619 0.000000 18 H 2.461000 1.757520 0.000000 19 H 2.739538 3.060553 2.434597 0.000000 20 H 3.819996 2.453249 2.704621 1.760177 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977306 -1.269828 0.278796 2 6 0 -1.845326 -0.327272 -0.563862 3 6 0 -1.566028 1.056571 0.026092 4 6 0 -0.051944 1.125204 0.272702 5 6 0 0.311278 -0.507032 0.590774 6 6 0 1.283506 -0.297547 -0.398360 7 6 0 2.683561 0.068314 -0.146113 8 1 0 3.252315 -0.848505 -0.364123 9 1 0 3.045262 0.821090 -0.847343 10 1 0 2.875622 0.354131 0.885886 11 1 0 0.994830 -0.452382 -1.434785 12 1 0 0.684769 -0.567734 1.607343 13 1 0 0.450237 1.573941 -0.592810 14 1 0 0.301513 1.656633 1.151000 15 1 0 -1.884395 1.872609 -0.622113 16 1 0 -2.070878 1.163243 0.988504 17 1 0 -1.543892 -0.356584 -1.614126 18 1 0 -2.901686 -0.591948 -0.523311 19 1 0 -1.469728 -1.499112 1.224204 20 1 0 -0.760415 -2.215839 -0.218502 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0959473 1.8953749 1.6088845 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 317.6844724805 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 -0.977306 -1.269828 0.278796 2 C 2 1.9255 1.100 -1.845326 -0.327272 -0.563862 3 C 3 1.9255 1.100 -1.566028 1.056571 0.026092 4 C 4 1.9255 1.100 -0.051944 1.125204 0.272702 5 C 5 1.9255 1.100 0.311278 -0.507032 0.590774 6 C 6 1.9255 1.100 1.283506 -0.297547 -0.398360 7 C 7 1.9255 1.100 2.683561 0.068314 -0.146113 8 H 8 1.4430 1.100 3.252315 -0.848505 -0.364123 9 H 9 1.4430 1.100 3.045262 0.821090 -0.847343 10 H 10 1.4430 1.100 2.875622 0.354131 0.885886 11 H 11 1.4430 1.100 0.994830 -0.452382 -1.434785 12 H 12 1.4430 1.100 0.684769 -0.567734 1.607343 13 H 13 1.4430 1.100 0.450237 1.573941 -0.592810 14 H 14 1.4430 1.100 0.301513 1.656633 1.151000 15 H 15 1.4430 1.100 -1.884395 1.872609 -0.622113 16 H 16 1.4430 1.100 -2.070878 1.163243 0.988504 17 H 17 1.4430 1.100 -1.543892 -0.356584 -1.614126 18 H 18 1.4430 1.100 -2.901686 -0.591948 -0.523311 19 H 19 1.4430 1.100 -1.469728 -1.499112 1.224204 20 H 20 1.4430 1.100 -0.760415 -2.215839 -0.218502 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000529 0.000044 0.000262 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1385. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1386 246. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1385. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1393 283. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -274.434868058 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 -0.000000998 0.000068645 -0.000063187 2 6 0.000020446 -0.000037979 0.000074720 3 6 -0.000038751 0.000030793 -0.000016559 4 6 0.000111254 0.000120499 0.000075018 5 6 -0.000005303 -0.000039532 -0.000090049 6 6 -0.000006766 -0.000025265 -0.000024487 7 6 -0.000009467 0.000000041 0.000030538 8 1 0.000003374 -0.000038153 -0.000011332 9 1 -0.000010384 -0.000021658 -0.000006222 10 1 -0.000002892 -0.000017618 -0.000004825 11 1 0.000016970 -0.000025131 0.000009867 12 1 -0.000015010 -0.000017443 0.000012636 13 1 -0.000025473 -0.000005659 0.000014836 14 1 -0.000024237 -0.000014353 -0.000005620 15 1 -0.000004488 0.000022979 -0.000012385 16 1 0.000008685 0.000026392 0.000015222 17 1 -0.000015032 -0.000003883 -0.000002825 18 1 0.000006455 0.000033862 -0.000005806 19 1 0.000002538 -0.000008009 -0.000001945 20 1 -0.000010922 -0.000048529 0.000012405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120499 RMS 0.000035418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114608 RMS 0.000017045 Search for a local minimum. Step number 41 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 34 35 36 37 38 39 40 41 DE= -3.02D-07 DEPred=-5.11D-07 R= 5.91D-01 Trust test= 5.91D-01 RLast= 1.84D-02 DXMaxT set to 8.89D-01 ITU= 0 1 1 -1 0 1 1 1 1 0 1 1 0 1 1 0 -1 1 -1 -1 ITU= -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 1 ITU= 0 Eigenvalues --- 0.00090 0.00299 0.00390 0.00931 0.01746 Eigenvalues --- 0.01870 0.02029 0.02808 0.03877 0.04164 Eigenvalues --- 0.04574 0.04890 0.04990 0.05283 0.05364 Eigenvalues --- 0.05710 0.05973 0.06212 0.06617 0.07028 Eigenvalues --- 0.07235 0.07376 0.07917 0.08464 0.09622 Eigenvalues --- 0.10994 0.11332 0.15008 0.15174 0.15864 Eigenvalues --- 0.16878 0.17295 0.18713 0.20442 0.21739 Eigenvalues --- 0.25772 0.26550 0.28477 0.29851 0.31243 Eigenvalues --- 0.31710 0.31842 0.31910 0.31965 0.32003 Eigenvalues --- 0.32057 0.32197 0.32210 0.32376 0.33095 Eigenvalues --- 0.33849 0.34093 0.35826 0.43780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.85091962D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.51284 -0.73905 0.25443 -0.05551 0.02728 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00084077 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89809 0.00005 0.00006 0.00001 0.00007 2.89816 R2 2.89050 0.00002 -0.00012 0.00013 0.00000 2.89051 R3 2.06045 0.00000 0.00002 -0.00002 0.00000 2.06045 R4 2.06083 -0.00001 -0.00002 0.00001 -0.00001 2.06082 R5 2.89139 -0.00003 -0.00005 -0.00002 -0.00007 2.89132 R6 2.06558 -0.00001 -0.00003 0.00001 -0.00003 2.06555 R7 2.05936 -0.00001 -0.00002 0.00002 -0.00000 2.05936 R8 2.90181 0.00001 0.00001 -0.00002 -0.00001 2.90180 R9 2.05923 -0.00000 -0.00004 0.00005 0.00001 2.05925 R10 2.06360 -0.00000 -0.00002 0.00000 -0.00001 2.06359 R11 3.21659 0.00011 0.00072 0.00038 0.00110 3.21768 R12 2.07239 -0.00003 -0.00005 -0.00008 -0.00012 2.07226 R13 2.05168 -0.00000 -0.00005 0.00001 -0.00004 2.05165 R14 2.65067 -0.00004 -0.00009 -0.00006 -0.00016 2.65052 R15 2.04980 0.00001 0.00000 0.00001 0.00001 2.04981 R16 2.77580 -0.00002 0.00013 -0.00015 -0.00002 2.77578 R17 2.05406 -0.00002 -0.00006 0.00003 -0.00003 2.05402 R18 2.08004 0.00001 -0.00003 0.00002 -0.00000 2.08004 R19 2.06077 -0.00001 0.00002 -0.00004 -0.00002 2.06075 R20 2.05590 0.00000 -0.00000 -0.00001 -0.00001 2.05589 A1 1.85708 0.00001 0.00026 0.00005 0.00030 1.85739 A2 1.92842 -0.00001 0.00001 -0.00004 -0.00003 1.92839 A3 1.97703 0.00001 -0.00011 0.00009 -0.00001 1.97702 A4 1.88439 -0.00002 0.00002 -0.00016 -0.00014 1.88426 A5 1.93699 0.00000 -0.00015 0.00014 -0.00000 1.93699 A6 1.87842 -0.00001 -0.00002 -0.00010 -0.00013 1.87830 A7 1.81387 0.00001 0.00017 0.00007 0.00024 1.81411 A8 1.93412 -0.00001 0.00002 -0.00010 -0.00008 1.93404 A9 1.95944 0.00001 -0.00005 0.00004 -0.00000 1.95943 A10 1.92239 -0.00000 -0.00003 0.00002 -0.00002 1.92237 A11 1.96304 -0.00001 -0.00010 0.00004 -0.00006 1.96298 A12 1.87188 -0.00001 -0.00000 -0.00007 -0.00007 1.87181 A13 1.85702 0.00002 0.00012 0.00014 0.00025 1.85727 A14 1.97644 -0.00000 -0.00006 -0.00004 -0.00010 1.97634 A15 1.92173 -0.00001 0.00003 0.00006 0.00009 1.92182 A16 1.92851 -0.00000 -0.00018 -0.00005 -0.00023 1.92828 A17 1.88592 -0.00001 0.00005 -0.00004 0.00001 1.88594 A18 1.89234 0.00000 0.00005 -0.00006 -0.00001 1.89232 A19 1.76966 -0.00000 -0.00016 -0.00007 -0.00024 1.76942 A20 1.92096 -0.00000 -0.00014 0.00016 0.00002 1.92098 A21 2.06326 -0.00000 -0.00001 -0.00006 -0.00007 2.06319 A22 2.02878 0.00001 -0.00012 0.00011 -0.00001 2.02877 A23 1.82217 -0.00001 -0.00004 -0.00024 -0.00027 1.82190 A24 1.86407 0.00001 0.00043 0.00008 0.00051 1.86458 A25 1.83416 -0.00003 -0.00003 -0.00004 -0.00007 1.83409 A26 2.11130 0.00002 0.00014 0.00018 0.00032 2.11161 A27 2.04128 -0.00001 -0.00001 -0.00013 -0.00014 2.04113 A28 1.44337 0.00001 0.00002 -0.00022 -0.00020 1.44318 A29 1.87786 0.00002 -0.00022 -0.00005 -0.00027 1.87760 A30 2.01593 -0.00001 -0.00001 0.00014 0.00013 2.01606 A31 2.18553 -0.00003 -0.00000 -0.00002 -0.00002 2.18552 A32 2.05673 0.00001 0.00003 -0.00001 0.00002 2.05676 A33 2.04020 0.00002 -0.00004 0.00004 -0.00001 2.04020 A34 1.82454 0.00001 0.00004 0.00007 0.00011 1.82465 A35 1.95805 -0.00000 -0.00004 -0.00002 -0.00006 1.95799 A36 1.97860 0.00000 0.00003 -0.00000 0.00002 1.97862 A37 1.85066 0.00000 -0.00008 0.00005 -0.00003 1.85064 A38 1.89176 -0.00002 0.00006 -0.00007 -0.00000 1.89176 A39 1.94987 0.00000 -0.00001 -0.00002 -0.00003 1.94984 D1 -0.63168 0.00001 0.00081 0.00022 0.00103 -0.63065 D2 1.43282 0.00002 0.00087 0.00024 0.00111 1.43393 D3 -2.75768 0.00001 0.00085 0.00010 0.00095 -2.75673 D4 1.40957 -0.00000 0.00098 0.00005 0.00103 1.41060 D5 -2.80911 0.00000 0.00104 0.00006 0.00110 -2.80801 D6 -0.71643 -0.00001 0.00102 -0.00007 0.00095 -0.71548 D7 -2.76456 -0.00001 0.00088 -0.00005 0.00083 -2.76373 D8 -0.70006 -0.00001 0.00094 -0.00004 0.00091 -0.69916 D9 1.39262 -0.00001 0.00092 -0.00017 0.00075 1.39337 D10 0.29456 -0.00002 -0.00102 -0.00019 -0.00121 0.29335 D11 -1.28454 -0.00002 -0.00107 0.00005 -0.00102 -1.28556 D12 2.37555 -0.00001 -0.00133 -0.00035 -0.00169 2.37386 D13 -1.77583 -0.00001 -0.00117 -0.00009 -0.00127 -1.77710 D14 2.92825 -0.00001 -0.00122 0.00015 -0.00107 2.92717 D15 0.30515 -0.00000 -0.00148 -0.00026 -0.00174 0.30341 D16 2.45259 0.00001 -0.00107 0.00005 -0.00103 2.45156 D17 0.87349 0.00001 -0.00112 0.00029 -0.00084 0.87265 D18 -1.74961 0.00002 -0.00138 -0.00012 -0.00150 -1.75111 D19 0.74126 -0.00001 -0.00023 -0.00012 -0.00035 0.74091 D20 2.86314 -0.00001 -0.00041 -0.00012 -0.00053 2.86261 D21 -1.29831 -0.00001 -0.00037 -0.00019 -0.00055 -1.29887 D22 -1.33130 -0.00001 -0.00033 -0.00005 -0.00038 -1.33168 D23 0.79058 -0.00000 -0.00051 -0.00005 -0.00056 0.79002 D24 2.91231 -0.00001 -0.00047 -0.00011 -0.00058 2.91173 D25 2.86486 0.00000 -0.00023 -0.00000 -0.00024 2.86463 D26 -1.29644 0.00001 -0.00041 -0.00000 -0.00042 -1.29686 D27 0.82529 0.00001 -0.00037 -0.00007 -0.00044 0.82485 D28 -0.52858 0.00000 -0.00033 0.00005 -0.00028 -0.52886 D29 1.62910 0.00001 -0.00064 0.00022 -0.00042 1.62868 D30 -2.50663 0.00002 -0.00017 0.00042 0.00024 -2.50638 D31 -2.68073 -0.00000 -0.00023 0.00004 -0.00018 -2.68091 D32 -0.52305 0.00000 -0.00054 0.00021 -0.00032 -0.52337 D33 1.62441 0.00001 -0.00007 0.00041 0.00034 1.62475 D34 1.53475 0.00000 -0.00021 0.00017 -0.00004 1.53470 D35 -2.59076 0.00001 -0.00052 0.00034 -0.00018 -2.59094 D36 -0.44330 0.00002 -0.00005 0.00054 0.00049 -0.44281 D37 0.14079 0.00000 0.00082 0.00007 0.00089 0.14167 D38 2.23836 0.00002 0.00097 0.00020 0.00117 2.23953 D39 -2.04633 0.00001 0.00097 0.00028 0.00125 -2.04509 D40 -1.94152 -0.00000 0.00116 -0.00013 0.00103 -1.94049 D41 0.15605 0.00002 0.00132 -0.00001 0.00131 0.15736 D42 2.15454 0.00001 0.00132 0.00007 0.00139 2.15593 D43 2.29360 -0.00001 0.00072 -0.00013 0.00059 2.29418 D44 -1.89201 0.00001 0.00087 0.00000 0.00087 -1.89115 D45 0.10647 0.00000 0.00087 0.00008 0.00095 0.10742 D46 -2.82392 0.00000 0.00006 -0.00026 -0.00020 -2.82412 D47 0.27563 0.00000 -0.00026 0.00011 -0.00015 0.27548 D48 1.65720 0.00003 0.00008 -0.00008 -0.00001 1.65720 D49 -1.52643 0.00003 -0.00024 0.00028 0.00005 -1.52638 D50 -0.19376 -0.00000 0.00031 0.00007 0.00038 -0.19338 D51 2.90579 0.00000 -0.00000 0.00044 0.00043 2.90623 D52 1.86413 -0.00000 0.00064 0.00011 0.00075 1.86488 D53 -2.42147 0.00000 0.00056 0.00020 0.00075 -2.42072 D54 -0.19265 0.00001 0.00053 0.00015 0.00068 -0.19197 D55 -1.23579 -0.00001 0.00095 -0.00025 0.00070 -1.23509 D56 0.76180 -0.00000 0.00087 -0.00017 0.00070 0.76250 D57 2.99062 0.00000 0.00084 -0.00021 0.00063 2.99125 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002910 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-1.310684D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076566 -0.619262 0.047809 2 6 0 0.062172 0.398080 1.187030 3 6 0 1.404906 0.048538 1.831895 4 6 0 2.381408 -0.226349 0.679142 5 6 0 1.329704 -0.833025 -0.514647 6 6 0 1.948625 0.147627 -1.303648 7 6 0 3.096232 -0.079657 -2.191876 8 1 0 2.672306 -0.039899 -3.206896 9 1 0 3.825224 0.729582 -2.138017 10 1 0 3.563447 -1.052279 -2.052911 11 1 0 1.528258 1.149902 -1.290134 12 1 0 1.625638 -1.855589 -0.722954 13 1 0 2.928736 0.688830 0.423410 14 1 0 3.121933 -1.009507 0.809519 15 1 0 1.789862 0.837212 2.477853 16 1 0 1.311518 -0.865745 2.421675 17 1 0 0.086788 1.418379 0.795712 18 1 0 -0.765991 0.342761 1.893199 19 1 0 -0.434195 -1.575240 0.431288 20 1 0 -0.765486 -0.298882 -0.734507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533642 0.000000 3 C 2.413230 1.530021 0.000000 4 C 2.567995 2.454938 1.535565 0.000000 5 C 1.529590 2.453153 2.507801 1.702724 0.000000 6 C 2.552637 3.134471 3.183879 2.063642 1.402593 7 C 3.920971 4.566263 4.366664 2.962302 2.549762 8 H 4.299426 5.129446 5.196493 3.901369 3.111244 9 H 4.671315 5.032533 4.699145 3.306780 3.362245 10 H 4.224953 4.985949 4.578517 3.089254 2.721018 11 H 2.737790 2.975060 3.312896 2.549506 2.138411 12 H 2.240553 3.342378 3.194007 2.278483 1.084715 13 H 3.299094 2.980745 2.171604 1.096594 2.398520 14 H 3.311025 3.389094 2.261171 1.085685 2.235318 15 H 3.392636 2.200903 1.089706 2.171739 3.457816 16 H 2.760936 2.163901 1.092006 2.142409 2.936561 17 H 2.176701 1.093044 2.165081 2.825598 2.886295 18 H 2.192318 1.089766 2.191601 3.421103 3.401783 19 H 1.090343 2.170604 2.825004 3.131862 2.134717 20 H 1.090538 2.205239 3.379012 3.450595 2.173354 6 7 8 9 10 6 C 0.000000 7 C 1.468880 0.000000 8 H 2.044806 1.100709 0.000000 9 H 2.134588 1.090504 1.750378 0.000000 10 H 2.146817 1.087931 1.775029 1.802997 0.000000 11 H 1.086943 2.187121 2.529516 2.484277 3.094095 12 H 2.110546 2.733919 3.249956 3.677457 2.483787 13 H 2.058215 2.730998 3.711594 2.714085 3.092973 14 H 2.679755 3.142237 4.156187 3.493854 2.896596 15 H 3.847140 4.934939 5.819313 5.045843 5.219540 16 H 3.912910 5.008792 5.849323 5.445602 5.012774 17 H 3.080351 4.497394 4.983207 4.801782 5.128934 18 H 4.198458 5.637645 6.162734 6.122058 6.021790 19 H 3.414104 4.645608 5.024342 5.482352 4.735597 20 H 2.808859 4.133383 4.242428 4.909399 4.587533 11 12 13 14 15 11 H 0.000000 12 H 3.060090 0.000000 13 H 2.260566 3.079981 0.000000 14 H 3.407549 2.302874 1.752356 0.000000 15 H 3.789978 4.186085 2.353675 2.822786 0.000000 16 H 4.229342 3.311670 3.004191 2.428440 1.769754 17 H 2.549640 3.923426 2.957621 3.886763 2.463294 18 H 4.006078 4.170958 3.991372 4.256635 2.668086 19 H 3.773714 2.377768 4.054057 3.620658 3.867141 20 H 2.769288 2.853234 3.995450 4.242762 4.259080 16 17 18 19 20 16 H 0.000000 17 H 3.059566 0.000000 18 H 2.460857 1.757460 0.000000 19 H 2.740901 3.060390 2.434338 0.000000 20 H 3.820571 2.452942 2.704911 1.760092 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977209 -1.270036 0.278271 2 6 0 -1.846124 -0.327111 -0.563119 3 6 0 -1.566088 1.056665 0.026549 4 6 0 -0.051819 1.125421 0.271949 5 6 0 0.311426 -0.507355 0.590332 6 6 0 1.283878 -0.297653 -0.398419 7 6 0 2.683785 0.068398 -0.145676 8 1 0 3.252928 -0.848027 -0.364312 9 1 0 3.045311 0.821835 -0.846268 10 1 0 2.875622 0.353513 0.886555 11 1 0 0.995568 -0.452389 -1.434941 12 1 0 0.684433 -0.567736 1.607104 13 1 0 0.449675 1.573727 -0.594101 14 1 0 0.302208 1.656729 1.150065 15 1 0 -1.884776 1.872677 -0.621541 16 1 0 -2.070196 1.163597 0.989315 17 1 0 -1.545981 -0.356353 -1.613741 18 1 0 -2.902467 -0.591661 -0.521384 19 1 0 -1.468995 -1.500258 1.223783 20 1 0 -0.760424 -2.215629 -0.219856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0964035 1.8950534 1.6083944 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 317.6672451426 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 -0.977209 -1.270036 0.278271 2 C 2 1.9255 1.100 -1.846124 -0.327111 -0.563119 3 C 3 1.9255 1.100 -1.566088 1.056665 0.026549 4 C 4 1.9255 1.100 -0.051819 1.125421 0.271949 5 C 5 1.9255 1.100 0.311426 -0.507355 0.590332 6 C 6 1.9255 1.100 1.283878 -0.297653 -0.398419 7 C 7 1.9255 1.100 2.683785 0.068398 -0.145676 8 H 8 1.4430 1.100 3.252928 -0.848027 -0.364312 9 H 9 1.4430 1.100 3.045311 0.821835 -0.846268 10 H 10 1.4430 1.100 2.875622 0.353513 0.886555 11 H 11 1.4430 1.100 0.995568 -0.452389 -1.434941 12 H 12 1.4430 1.100 0.684433 -0.567736 1.607104 13 H 13 1.4430 1.100 0.449675 1.573727 -0.594101 14 H 14 1.4430 1.100 0.302208 1.656729 1.150065 15 H 15 1.4430 1.100 -1.884776 1.872677 -0.621541 16 H 16 1.4430 1.100 -2.070196 1.163597 0.989315 17 H 17 1.4430 1.100 -1.545981 -0.356353 -1.613741 18 H 18 1.4430 1.100 -2.902467 -0.591661 -0.521384 19 H 19 1.4430 1.100 -1.468995 -1.500258 1.223783 20 H 20 1.4430 1.100 -0.760424 -2.215629 -0.219856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 -0.000044 0.000001 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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1357 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1375 245. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -274.434868124 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 0.000000012 0.000031432 -0.000044527 2 6 0.000021896 -0.000009460 0.000037278 3 6 -0.000020532 0.000013767 -0.000015015 4 6 0.000048549 0.000075995 0.000029981 5 6 0.000003292 -0.000013028 -0.000024725 6 6 -0.000023070 -0.000024015 -0.000009586 7 6 -0.000004387 -0.000006995 0.000016343 8 1 0.000003664 -0.000035279 -0.000005868 9 1 -0.000001170 -0.000012182 -0.000009046 10 1 -0.000000549 -0.000017882 0.000001652 11 1 0.000004463 -0.000014744 -0.000000952 12 1 -0.000005824 -0.000008696 0.000009678 13 1 -0.000001727 -0.000007620 0.000007352 14 1 -0.000009241 -0.000002043 0.000001314 15 1 -0.000009137 0.000021895 -0.000005894 16 1 0.000004720 0.000022198 0.000012657 17 1 -0.000008676 0.000003678 -0.000005423 18 1 0.000003585 0.000028091 -0.000007137 19 1 0.000002764 -0.000008409 0.000000145 20 1 -0.000008631 -0.000036702 0.000011771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075995 RMS 0.000019791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057268 RMS 0.000009327 Search for a local minimum. Step number 42 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 34 35 36 37 38 39 40 41 42 DE= -6.61D-08 DEPred=-1.31D-07 R= 5.04D-01 Trust test= 5.04D-01 RLast= 6.51D-03 DXMaxT set to 8.89D-01 ITU= 0 0 1 1 -1 0 1 1 1 1 0 1 1 0 1 1 0 -1 1 -1 ITU= -1 -1 -1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 1 -1 1 ITU= 1 0 Eigenvalues --- 0.00093 0.00306 0.00388 0.00867 0.01751 Eigenvalues --- 0.01875 0.02001 0.02850 0.03887 0.03932 Eigenvalues --- 0.04676 0.04789 0.04892 0.05214 0.05373 Eigenvalues --- 0.05378 0.05891 0.06486 0.06559 0.07045 Eigenvalues --- 0.07162 0.07398 0.07924 0.08402 0.09648 Eigenvalues --- 0.10786 0.11331 0.13748 0.15122 0.15584 Eigenvalues --- 0.16009 0.17074 0.18593 0.20458 0.21111 Eigenvalues --- 0.25533 0.26543 0.28162 0.29511 0.30937 Eigenvalues --- 0.31687 0.31835 0.31911 0.31943 0.31984 Eigenvalues --- 0.32017 0.32195 0.32204 0.32358 0.33052 Eigenvalues --- 0.33804 0.34152 0.35550 0.42502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.22879704D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.48590 -0.25215 -0.42162 0.19563 -0.00776 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00026372 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 0.00004 0.00003 0.00004 0.00007 2.89823 R2 2.89051 -0.00000 -0.00008 0.00000 -0.00007 2.89043 R3 2.06045 0.00000 0.00002 -0.00000 0.00002 2.06047 R4 2.06082 -0.00001 -0.00002 0.00000 -0.00002 2.06080 R5 2.89132 -0.00002 -0.00005 -0.00003 -0.00008 2.89124 R6 2.06555 -0.00000 -0.00002 0.00001 -0.00001 2.06554 R7 2.05936 -0.00001 -0.00002 0.00001 -0.00001 2.05935 R8 2.90180 0.00001 -0.00001 -0.00001 -0.00002 2.90177 R9 2.05925 -0.00000 -0.00002 0.00003 0.00001 2.05925 R10 2.06359 0.00000 -0.00000 0.00000 -0.00000 2.06359 R11 3.21768 0.00006 0.00068 0.00024 0.00092 3.21861 R12 2.07226 -0.00002 -0.00005 -0.00006 -0.00011 2.07216 R13 2.05165 0.00000 -0.00003 0.00002 -0.00001 2.05164 R14 2.65052 -0.00003 -0.00009 -0.00010 -0.00019 2.65033 R15 2.04981 0.00000 0.00000 0.00000 0.00000 2.04982 R16 2.77578 -0.00000 0.00006 -0.00002 0.00003 2.77582 R17 2.05402 -0.00001 -0.00006 0.00004 -0.00002 2.05400 R18 2.08004 0.00000 0.00001 -0.00001 -0.00000 2.08004 R19 2.06075 0.00000 -0.00002 0.00001 -0.00001 2.06074 R20 2.05589 0.00000 0.00000 0.00001 0.00001 2.05591 A1 1.85739 0.00000 0.00012 0.00000 0.00012 1.85751 A2 1.92839 0.00000 -0.00001 0.00001 -0.00000 1.92839 A3 1.97702 0.00001 0.00008 0.00003 0.00011 1.97712 A4 1.88426 -0.00001 -0.00007 -0.00007 -0.00014 1.88411 A5 1.93699 0.00001 0.00004 0.00004 0.00008 1.93707 A6 1.87830 -0.00001 -0.00015 -0.00002 -0.00017 1.87813 A7 1.81411 0.00001 0.00011 0.00002 0.00013 1.81424 A8 1.93404 0.00000 0.00001 -0.00004 -0.00003 1.93401 A9 1.95943 0.00000 0.00003 0.00003 0.00006 1.95949 A10 1.92237 0.00000 0.00001 -0.00003 -0.00002 1.92235 A11 1.96298 -0.00000 -0.00003 0.00003 -0.00000 1.96298 A12 1.87181 -0.00001 -0.00012 -0.00000 -0.00012 1.87169 A13 1.85727 0.00001 0.00017 0.00002 0.00019 1.85746 A14 1.97634 -0.00000 -0.00007 -0.00005 -0.00012 1.97622 A15 1.92182 -0.00000 0.00005 -0.00001 0.00004 1.92186 A16 1.92828 -0.00000 -0.00011 0.00004 -0.00006 1.92821 A17 1.88594 -0.00000 -0.00001 0.00005 0.00003 1.88597 A18 1.89232 -0.00000 -0.00003 -0.00004 -0.00007 1.89226 A19 1.76942 -0.00001 -0.00011 -0.00006 -0.00017 1.76925 A20 1.92098 0.00000 0.00002 0.00020 0.00022 1.92120 A21 2.06319 -0.00000 -0.00002 -0.00004 -0.00005 2.06313 A22 2.02877 0.00001 0.00007 0.00009 0.00016 2.02894 A23 1.82190 -0.00001 -0.00025 -0.00019 -0.00044 1.82146 A24 1.86458 0.00000 0.00026 -0.00002 0.00024 1.86482 A25 1.83409 -0.00001 -0.00006 -0.00002 -0.00008 1.83401 A26 2.11161 0.00001 0.00018 0.00005 0.00023 2.11184 A27 2.04113 -0.00000 -0.00012 0.00003 -0.00009 2.04105 A28 1.44318 0.00001 -0.00008 -0.00007 -0.00015 1.44303 A29 1.87760 0.00001 -0.00000 -0.00013 -0.00013 1.87746 A30 2.01606 -0.00000 0.00003 0.00003 0.00006 2.01612 A31 2.18552 -0.00002 -0.00005 -0.00004 -0.00009 2.18543 A32 2.05676 0.00001 0.00002 0.00001 0.00003 2.05679 A33 2.04020 0.00001 0.00002 0.00004 0.00006 2.04026 A34 1.82465 0.00001 0.00000 0.00009 0.00009 1.82474 A35 1.95799 0.00000 0.00004 -0.00002 0.00002 1.95801 A36 1.97862 -0.00000 0.00001 -0.00004 -0.00003 1.97860 A37 1.85064 -0.00000 0.00003 0.00003 0.00006 1.85070 A38 1.89176 -0.00001 -0.00012 -0.00002 -0.00014 1.89162 A39 1.94984 0.00000 0.00003 -0.00003 -0.00000 1.94984 D1 -0.63065 0.00000 0.00023 0.00002 0.00025 -0.63040 D2 1.43393 0.00001 0.00031 -0.00003 0.00027 1.43420 D3 -2.75673 0.00000 0.00018 -0.00004 0.00014 -2.75659 D4 1.41060 -0.00000 0.00020 -0.00006 0.00014 1.41075 D5 -2.80801 -0.00000 0.00028 -0.00011 0.00017 -2.80784 D6 -0.71548 -0.00001 0.00015 -0.00012 0.00004 -0.71544 D7 -2.76373 -0.00001 0.00005 -0.00006 -0.00000 -2.76373 D8 -0.69916 -0.00001 0.00013 -0.00011 0.00003 -0.69913 D9 1.39337 -0.00001 0.00001 -0.00012 -0.00011 1.39326 D10 0.29335 -0.00001 -0.00013 -0.00009 -0.00023 0.29312 D11 -1.28556 -0.00001 -0.00005 -0.00002 -0.00007 -1.28563 D12 2.37386 -0.00001 -0.00025 -0.00026 -0.00051 2.37336 D13 -1.77710 -0.00001 -0.00014 -0.00007 -0.00022 -1.77732 D14 2.92717 -0.00001 -0.00006 0.00001 -0.00006 2.92712 D15 0.30341 -0.00000 -0.00026 -0.00023 -0.00049 0.30292 D16 2.45156 0.00001 0.00006 -0.00003 0.00003 2.45159 D17 0.87265 0.00000 0.00014 0.00005 0.00019 0.87284 D18 -1.75111 0.00001 -0.00006 -0.00019 -0.00025 -1.75136 D19 0.74091 -0.00000 -0.00022 0.00009 -0.00014 0.74077 D20 2.86261 0.00000 -0.00028 0.00012 -0.00016 2.86245 D21 -1.29887 -0.00000 -0.00033 0.00003 -0.00030 -1.29917 D22 -1.33168 -0.00000 -0.00030 0.00014 -0.00017 -1.33185 D23 0.79002 -0.00000 -0.00036 0.00017 -0.00019 0.78983 D24 2.91173 -0.00001 -0.00041 0.00008 -0.00033 2.91140 D25 2.86463 0.00001 -0.00014 0.00014 0.00001 2.86464 D26 -1.29686 0.00001 -0.00019 0.00018 -0.00001 -1.29687 D27 0.82485 0.00000 -0.00024 0.00009 -0.00016 0.82470 D28 -0.52886 -0.00000 0.00019 -0.00011 0.00008 -0.52879 D29 1.62868 0.00001 0.00022 0.00006 0.00028 1.62896 D30 -2.50638 0.00001 0.00057 0.00018 0.00075 -2.50563 D31 -2.68091 -0.00000 0.00023 -0.00008 0.00014 -2.68077 D32 -0.52337 0.00001 0.00026 0.00008 0.00034 -0.52303 D33 1.62475 0.00001 0.00061 0.00020 0.00082 1.62557 D34 1.53470 -0.00000 0.00033 -0.00009 0.00024 1.53495 D35 -2.59094 0.00001 0.00037 0.00007 0.00044 -2.59050 D36 -0.44281 0.00001 0.00072 0.00020 0.00092 -0.44190 D37 0.14167 0.00000 -0.00005 0.00011 0.00007 0.14174 D38 2.23953 0.00001 0.00012 0.00015 0.00027 2.23980 D39 -2.04509 0.00001 0.00013 0.00016 0.00029 -2.04480 D40 -1.94049 -0.00000 -0.00003 -0.00013 -0.00016 -1.94066 D41 0.15736 0.00000 0.00013 -0.00009 0.00004 0.15740 D42 2.15593 0.00000 0.00015 -0.00009 0.00006 2.15599 D43 2.29418 -0.00000 -0.00022 -0.00003 -0.00025 2.29394 D44 -1.89115 0.00000 -0.00005 0.00001 -0.00004 -1.89119 D45 0.10742 0.00000 -0.00004 0.00002 -0.00002 0.10740 D46 -2.82412 0.00000 0.00015 -0.00025 -0.00010 -2.82422 D47 0.27548 0.00001 -0.00003 -0.00013 -0.00016 0.27533 D48 1.65720 0.00001 0.00026 -0.00019 0.00008 1.65728 D49 -1.52638 0.00001 0.00008 -0.00006 0.00002 -1.52636 D50 -0.19338 -0.00001 0.00030 -0.00001 0.00029 -0.19309 D51 2.90623 -0.00000 0.00012 0.00011 0.00023 2.90646 D52 1.86488 -0.00001 -0.00007 -0.00024 -0.00032 1.86456 D53 -2.42072 -0.00000 -0.00002 -0.00016 -0.00018 -2.42090 D54 -0.19197 0.00000 0.00006 -0.00025 -0.00019 -0.19216 D55 -1.23509 -0.00001 0.00011 -0.00036 -0.00026 -1.23534 D56 0.76250 -0.00000 0.00016 -0.00029 -0.00012 0.76238 D57 2.99125 0.00000 0.00024 -0.00037 -0.00013 2.99112 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000927 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-6.023966D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5296 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,17) 1.093 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,16) 1.092 -DE/DX = 0.0 ! ! R11 R(4,5) 1.7027 -DE/DX = 0.0001 ! ! R12 R(4,13) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0857 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4026 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0847 -DE/DX = 0.0 ! ! R16 R(6,7) 1.4689 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0869 -DE/DX = 0.0 ! ! R18 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4204 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.4887 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.2748 -DE/DX = 0.0 ! ! A4 A(5,1,19) 107.9599 -DE/DX = 0.0 ! ! A5 A(5,1,20) 110.9812 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.6184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.941 -DE/DX = 0.0 ! ! A8 A(1,2,17) 110.8121 -DE/DX = 0.0 ! ! A9 A(1,2,18) 112.2673 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.1439 -DE/DX = 0.0 ! ! A11 A(3,2,18) 112.4706 -DE/DX = 0.0 ! ! A12 A(17,2,18) 107.2468 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.414 -DE/DX = 0.0 ! ! A14 A(2,3,15) 113.2361 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.1121 -DE/DX = 0.0 ! ! A16 A(4,3,15) 110.482 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.0563 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.4222 -DE/DX = 0.0 ! ! A19 A(3,4,5) 101.3802 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.064 -DE/DX = 0.0 ! ! A21 A(3,4,14) 118.2119 -DE/DX = 0.0 ! ! A22 A(5,4,13) 116.2402 -DE/DX = 0.0 ! ! A23 A(5,4,14) 104.3872 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,5,4) 105.0855 -DE/DX = 0.0 ! ! A26 A(1,5,6) 120.9864 -DE/DX = 0.0 ! ! A27 A(1,5,12) 116.9483 -DE/DX = 0.0 ! ! A28 A(4,5,6) 82.6879 -DE/DX = 0.0 ! ! A29 A(4,5,12) 107.5784 -DE/DX = 0.0 ! ! A30 A(6,5,12) 115.5117 -DE/DX = 0.0 ! ! A31 A(5,6,7) 125.2209 -DE/DX = 0.0 ! ! A32 A(5,6,11) 117.8434 -DE/DX = 0.0 ! ! A33 A(7,6,11) 116.8948 -DE/DX = 0.0 ! ! A34 A(6,7,8) 104.5445 -DE/DX = 0.0 ! ! A35 A(6,7,9) 112.1844 -DE/DX = 0.0 ! ! A36 A(6,7,10) 113.3668 -DE/DX = 0.0 ! ! A37 A(8,7,9) 106.0337 -DE/DX = 0.0 ! ! A38 A(8,7,10) 108.3898 -DE/DX = 0.0 ! ! A39 A(9,7,10) 111.7176 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -36.1334 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) 82.1579 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -157.9489 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 80.8215 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -160.8871 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -40.994 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -158.35 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -40.0587 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 79.8345 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 16.8079 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -73.6571 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) 136.0123 -DE/DX = 0.0 ! ! D13 D(19,1,5,4) -101.8204 -DE/DX = 0.0 ! ! D14 D(19,1,5,6) 167.7147 -DE/DX = 0.0 ! ! D15 D(19,1,5,12) 17.3841 -DE/DX = 0.0 ! ! D16 D(20,1,5,4) 140.4642 -DE/DX = 0.0 ! ! D17 D(20,1,5,6) 49.9992 -DE/DX = 0.0 ! ! D18 D(20,1,5,12) -100.3313 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 42.4508 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 164.0153 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -74.4197 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -76.2998 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 45.2647 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 166.8298 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 164.1311 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -74.3044 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) 47.2607 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -30.3017 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 93.3165 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -143.6052 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -153.6051 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -29.9869 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) 93.0914 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) 87.9321 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -148.4498 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) -25.3714 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 8.1173 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 128.3155 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) -117.1749 -DE/DX = 0.0 ! ! D40 D(13,4,5,1) -111.182 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 9.0163 -DE/DX = 0.0 ! ! D42 D(13,4,5,12) 123.5258 -DE/DX = 0.0 ! ! D43 D(14,4,5,1) 131.4471 -DE/DX = 0.0 ! ! D44 D(14,4,5,6) -108.3547 -DE/DX = 0.0 ! ! D45 D(14,4,5,12) 6.1548 -DE/DX = 0.0 ! ! D46 D(1,5,6,7) -161.8104 -DE/DX = 0.0 ! ! D47 D(1,5,6,11) 15.7839 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 94.9505 -DE/DX = 0.0 ! ! D49 D(4,5,6,11) -87.4552 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -11.0798 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) 166.5145 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 106.8496 -DE/DX = 0.0 ! ! D53 D(5,6,7,9) -138.6969 -DE/DX = 0.0 ! ! D54 D(5,6,7,10) -10.9991 -DE/DX = 0.0 ! ! D55 D(11,6,7,8) -70.7653 -DE/DX = 0.0 ! ! D56 D(11,6,7,9) 43.6882 -DE/DX = 0.0 ! ! D57 D(11,6,7,10) 171.386 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076566 -0.619262 0.047809 2 6 0 0.062172 0.398080 1.187030 3 6 0 1.404906 0.048538 1.831895 4 6 0 2.381408 -0.226349 0.679142 5 6 0 1.329704 -0.833025 -0.514647 6 6 0 1.948625 0.147627 -1.303648 7 6 0 3.096232 -0.079657 -2.191876 8 1 0 2.672306 -0.039899 -3.206896 9 1 0 3.825224 0.729582 -2.138017 10 1 0 3.563447 -1.052279 -2.052911 11 1 0 1.528258 1.149902 -1.290134 12 1 0 1.625638 -1.855589 -0.722954 13 1 0 2.928736 0.688830 0.423410 14 1 0 3.121933 -1.009507 0.809519 15 1 0 1.789862 0.837212 2.477853 16 1 0 1.311518 -0.865745 2.421675 17 1 0 0.086788 1.418379 0.795712 18 1 0 -0.765991 0.342761 1.893199 19 1 0 -0.434195 -1.575240 0.431288 20 1 0 -0.765486 -0.298882 -0.734507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533642 0.000000 3 C 2.413230 1.530021 0.000000 4 C 2.567995 2.454938 1.535565 0.000000 5 C 1.529590 2.453153 2.507801 1.702724 0.000000 6 C 2.552637 3.134471 3.183879 2.063642 1.402593 7 C 3.920971 4.566263 4.366664 2.962302 2.549762 8 H 4.299426 5.129446 5.196493 3.901369 3.111244 9 H 4.671315 5.032533 4.699145 3.306780 3.362245 10 H 4.224953 4.985949 4.578517 3.089254 2.721018 11 H 2.737790 2.975060 3.312896 2.549506 2.138411 12 H 2.240553 3.342378 3.194007 2.278483 1.084715 13 H 3.299094 2.980745 2.171604 1.096594 2.398520 14 H 3.311025 3.389094 2.261171 1.085685 2.235318 15 H 3.392636 2.200903 1.089706 2.171739 3.457816 16 H 2.760936 2.163901 1.092006 2.142409 2.936561 17 H 2.176701 1.093044 2.165081 2.825598 2.886295 18 H 2.192318 1.089766 2.191601 3.421103 3.401783 19 H 1.090343 2.170604 2.825004 3.131862 2.134717 20 H 1.090538 2.205239 3.379012 3.450595 2.173354 6 7 8 9 10 6 C 0.000000 7 C 1.468880 0.000000 8 H 2.044806 1.100709 0.000000 9 H 2.134588 1.090504 1.750378 0.000000 10 H 2.146817 1.087931 1.775029 1.802997 0.000000 11 H 1.086943 2.187121 2.529516 2.484277 3.094095 12 H 2.110546 2.733919 3.249956 3.677457 2.483787 13 H 2.058215 2.730998 3.711594 2.714085 3.092973 14 H 2.679755 3.142237 4.156187 3.493854 2.896596 15 H 3.847140 4.934939 5.819313 5.045843 5.219540 16 H 3.912910 5.008792 5.849323 5.445602 5.012774 17 H 3.080351 4.497394 4.983207 4.801782 5.128934 18 H 4.198458 5.637645 6.162734 6.122058 6.021790 19 H 3.414104 4.645608 5.024342 5.482352 4.735597 20 H 2.808859 4.133383 4.242428 4.909399 4.587533 11 12 13 14 15 11 H 0.000000 12 H 3.060090 0.000000 13 H 2.260566 3.079981 0.000000 14 H 3.407549 2.302874 1.752356 0.000000 15 H 3.789978 4.186085 2.353675 2.822786 0.000000 16 H 4.229342 3.311670 3.004191 2.428440 1.769754 17 H 2.549640 3.923426 2.957621 3.886763 2.463294 18 H 4.006078 4.170958 3.991372 4.256635 2.668086 19 H 3.773714 2.377768 4.054057 3.620658 3.867141 20 H 2.769288 2.853234 3.995450 4.242762 4.259080 16 17 18 19 20 16 H 0.000000 17 H 3.059566 0.000000 18 H 2.460857 1.757460 0.000000 19 H 2.740901 3.060390 2.434338 0.000000 20 H 3.820571 2.452942 2.704911 1.760092 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977209 -1.270036 0.278271 2 6 0 -1.846124 -0.327111 -0.563119 3 6 0 -1.566088 1.056665 0.026549 4 6 0 -0.051819 1.125421 0.271949 5 6 0 0.311426 -0.507355 0.590332 6 6 0 1.283878 -0.297653 -0.398419 7 6 0 2.683785 0.068398 -0.145676 8 1 0 3.252928 -0.848027 -0.364312 9 1 0 3.045311 0.821835 -0.846268 10 1 0 2.875622 0.353513 0.886555 11 1 0 0.995568 -0.452389 -1.434941 12 1 0 0.684433 -0.567736 1.607104 13 1 0 0.449675 1.573727 -0.594101 14 1 0 0.302208 1.656729 1.150065 15 1 0 -1.884776 1.872677 -0.621541 16 1 0 -2.070196 1.163597 0.989315 17 1 0 -1.545981 -0.356353 -1.613741 18 1 0 -2.902467 -0.591661 -0.521384 19 1 0 -1.468995 -1.500258 1.223783 20 1 0 -0.760424 -2.215629 -0.219856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0964035 1.8950534 1.6083944 ********************************************************************** 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 -- -10.29827 -10.24559 -10.24293 -10.20903 -10.19696 Alpha occ. eigenvalues -- -10.19547 -10.18648 -0.91649 -0.82967 -0.75857 Alpha occ. eigenvalues -- -0.75243 -0.65663 -0.62074 -0.60010 -0.53007 Alpha occ. eigenvalues -- -0.51140 -0.48912 -0.47526 -0.46729 -0.44458 Alpha occ. eigenvalues -- -0.42387 -0.39861 -0.39066 -0.37492 -0.36941 Alpha occ. eigenvalues -- -0.36610 -0.35289 Alpha virt. eigenvalues -- -0.10769 -0.00120 0.00738 0.01222 0.01997 Alpha virt. eigenvalues -- 0.03691 0.04247 0.04584 0.04766 0.05338 Alpha virt. eigenvalues -- 0.06147 0.07327 0.07902 0.08239 0.08674 Alpha virt. eigenvalues -- 0.08961 0.10195 0.10633 0.10899 0.11926 Alpha virt. eigenvalues -- 0.12929 0.13345 0.14031 0.14485 0.15042 Alpha virt. eigenvalues -- 0.15706 0.16228 0.17713 0.18264 0.18338 Alpha virt. eigenvalues -- 0.18882 0.19981 0.20233 0.21109 0.21402 Alpha virt. eigenvalues -- 0.21767 0.22760 0.23906 0.24575 0.24907 Alpha virt. eigenvalues -- 0.25701 0.26398 0.28390 0.28940 0.29992 Alpha virt. eigenvalues -- 0.30037 0.31253 0.32470 0.33420 0.36895 Alpha virt. eigenvalues -- 0.38370 0.38850 0.41299 0.42631 0.43712 Alpha virt. eigenvalues -- 0.44464 0.46801 0.47964 0.48306 0.50370 Alpha virt. eigenvalues -- 0.50811 0.53530 0.54372 0.54936 0.56072 Alpha virt. eigenvalues -- 0.56499 0.56793 0.58002 0.59180 0.60735 Alpha virt. eigenvalues -- 0.61324 0.62170 0.62994 0.63614 0.64995 Alpha virt. eigenvalues -- 0.66416 0.66517 0.67776 0.68923 0.69390 Alpha virt. eigenvalues -- 0.71314 0.71987 0.72796 0.74003 0.75569 Alpha virt. eigenvalues -- 0.77427 0.81581 0.82578 0.84470 0.86217 Alpha virt. eigenvalues -- 0.88615 0.91113 0.93218 0.95105 0.99821 Alpha virt. eigenvalues -- 1.00994 1.02330 1.04833 1.05532 1.06731 Alpha virt. eigenvalues -- 1.08364 1.09488 1.12374 1.14496 1.16827 Alpha virt. eigenvalues -- 1.18335 1.22161 1.23902 1.25159 1.25726 Alpha virt. eigenvalues -- 1.27239 1.28853 1.29564 1.30304 1.32485 Alpha virt. eigenvalues -- 1.35480 1.37390 1.37907 1.40714 1.42129 Alpha virt. eigenvalues -- 1.43545 1.46005 1.48236 1.50423 1.54199 Alpha virt. eigenvalues -- 1.55869 1.66737 1.69042 1.73296 1.77597 Alpha virt. eigenvalues -- 1.80041 1.80534 1.83655 1.85744 1.86332 Alpha virt. eigenvalues -- 1.88986 1.91513 1.92175 2.01774 2.03878 Alpha virt. eigenvalues -- 2.08459 2.12919 2.13674 2.15424 2.17187 Alpha virt. eigenvalues -- 2.20209 2.20960 2.22892 2.23694 2.25749 Alpha virt. eigenvalues -- 2.26971 2.31055 2.31959 2.32301 2.34232 Alpha virt. eigenvalues -- 2.35201 2.40032 2.41480 2.44889 2.47306 Alpha virt. eigenvalues -- 2.49301 2.53594 2.55960 2.58531 2.61525 Alpha virt. eigenvalues -- 2.64890 2.68200 2.70828 2.71681 2.75293 Alpha virt. eigenvalues -- 2.77116 2.78248 2.80916 2.81737 2.83826 Alpha virt. eigenvalues -- 2.87859 2.88313 2.91202 2.95131 2.96334 Alpha virt. eigenvalues -- 3.08076 3.12071 3.13480 3.15080 3.19360 Alpha virt. eigenvalues -- 3.21773 3.23632 3.26575 3.31362 3.32457 Alpha virt. eigenvalues -- 3.33716 3.37260 3.39215 3.39894 3.42661 Alpha virt. eigenvalues -- 3.45246 3.49215 3.49681 3.51324 3.51894 Alpha virt. eigenvalues -- 3.54749 3.56343 3.57691 3.59731 3.61421 Alpha virt. eigenvalues -- 3.61917 3.63052 3.64402 3.66428 3.67713 Alpha virt. eigenvalues -- 3.70176 3.73271 3.74542 3.78563 3.81069 Alpha virt. eigenvalues -- 3.86711 3.90831 3.93692 3.98434 4.02467 Alpha virt. eigenvalues -- 4.10160 4.16520 4.18737 4.23354 4.26804 Alpha virt. eigenvalues -- 4.29717 4.33527 4.36326 4.44436 4.49073 Alpha virt. eigenvalues -- 4.49974 4.57125 4.85321 23.78106 23.84651 Alpha virt. eigenvalues -- 23.88023 23.99597 24.02347 24.04634 24.09999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436540 0.178332 -0.002351 0.047739 -0.081618 0.127848 2 C 0.178332 5.267544 0.014864 0.070485 -0.124373 -0.032351 3 C -0.002351 0.014864 5.604955 -0.042135 0.051363 -0.003293 4 C 0.047739 0.070485 -0.042135 5.367675 -0.111037 0.198144 5 C -0.081618 -0.124373 0.051363 -0.111037 5.665408 -0.003157 6 C 0.127848 -0.032351 -0.003293 0.198144 -0.003157 5.063985 7 C -0.051421 0.006935 -0.008023 -0.077712 0.076160 0.159624 8 H -0.005443 0.002441 -0.001692 0.010606 -0.030449 -0.009676 9 H 0.001242 -0.000104 0.001712 -0.023007 -0.008737 0.003326 10 H 0.005982 0.000099 -0.000179 -0.001764 0.025997 -0.069411 11 H -0.007132 0.005416 0.001138 -0.008623 -0.028057 0.398138 12 H -0.015258 0.014873 0.001571 -0.025669 0.417865 -0.023381 13 H 0.006522 0.008950 -0.078879 0.439114 -0.062759 0.055146 14 H 0.020082 0.002138 -0.012809 0.438645 -0.052808 -0.022248 15 H 0.010161 -0.038924 0.432504 -0.049613 0.023605 -0.011533 16 H -0.011350 -0.043870 0.430791 -0.043294 0.014487 0.000202 17 H -0.083441 0.470670 -0.076739 0.012493 0.033878 -0.007262 18 H -0.036906 0.415031 -0.024507 0.003734 0.009926 0.003303 19 H 0.411052 -0.040607 0.003395 0.002000 -0.026919 0.005510 20 H 0.423229 -0.028738 0.012568 -0.004581 -0.039155 -0.002900 7 8 9 10 11 12 1 C -0.051421 -0.005443 0.001242 0.005982 -0.007132 -0.015258 2 C 0.006935 0.002441 -0.000104 0.000099 0.005416 0.014873 3 C -0.008023 -0.001692 0.001712 -0.000179 0.001138 0.001571 4 C -0.077712 0.010606 -0.023007 -0.001764 -0.008623 -0.025669 5 C 0.076160 -0.030449 -0.008737 0.025997 -0.028057 0.417865 6 C 0.159624 -0.009676 0.003326 -0.069411 0.398138 -0.023381 7 C 5.270861 0.391377 0.399397 0.411294 -0.014264 -0.014316 8 H 0.391377 0.468644 -0.018744 -0.016861 -0.000790 0.000268 9 H 0.399397 -0.018744 0.477937 -0.023988 -0.004547 0.000138 10 H 0.411294 -0.016861 -0.023988 0.491124 0.004234 0.003160 11 H -0.014264 -0.000790 -0.004547 0.004234 0.457824 0.003719 12 H -0.014316 0.000268 0.000138 0.003160 0.003719 0.501324 13 H -0.017090 0.000294 0.000019 -0.001067 -0.004867 0.002353 14 H 0.000390 -0.000191 0.000660 0.001035 0.000681 -0.006496 15 H 0.000335 0.000003 -0.000017 -0.000002 0.000087 -0.000081 16 H 0.001479 0.000006 -0.000011 -0.000033 -0.000146 -0.000154 17 H 0.004910 0.000008 -0.000016 -0.000017 -0.000191 -0.000414 18 H 0.000378 -0.000002 -0.000001 0.000001 -0.000145 -0.000123 19 H 0.002682 0.000016 0.000008 -0.000041 -0.000067 -0.008294 20 H -0.002842 0.000118 -0.000042 0.000015 0.001197 0.002773 13 14 15 16 17 18 1 C 0.006522 0.020082 0.010161 -0.011350 -0.083441 -0.036906 2 C 0.008950 0.002138 -0.038924 -0.043870 0.470670 0.415031 3 C -0.078879 -0.012809 0.432504 0.430791 -0.076739 -0.024507 4 C 0.439114 0.438645 -0.049613 -0.043294 0.012493 0.003734 5 C -0.062759 -0.052808 0.023605 0.014487 0.033878 0.009926 6 C 0.055146 -0.022248 -0.011533 0.000202 -0.007262 0.003303 7 C -0.017090 0.000390 0.000335 0.001479 0.004910 0.000378 8 H 0.000294 -0.000191 0.000003 0.000006 0.000008 -0.000002 9 H 0.000019 0.000660 -0.000017 -0.000011 -0.000016 -0.000001 10 H -0.001067 0.001035 -0.000002 -0.000033 -0.000017 0.000001 11 H -0.004867 0.000681 0.000087 -0.000146 -0.000191 -0.000145 12 H 0.002353 -0.006496 -0.000081 -0.000154 -0.000414 -0.000123 13 H 0.483750 -0.030096 -0.008135 0.005517 -0.000306 -0.000050 14 H -0.030096 0.483075 0.002035 -0.009048 -0.000178 -0.000094 15 H -0.008135 0.002035 0.542421 -0.034634 -0.007244 0.000167 16 H 0.005517 -0.009048 -0.034634 0.543384 0.005848 -0.007216 17 H -0.000306 -0.000178 -0.007244 0.005848 0.546112 -0.032078 18 H -0.000050 -0.000094 0.000167 -0.007216 -0.032078 0.545559 19 H -0.000325 0.000199 -0.000185 -0.000221 0.005719 -0.007967 20 H -0.000116 -0.000114 -0.000204 -0.000093 -0.008669 0.000604 19 20 1 C 0.411052 0.423229 2 C -0.040607 -0.028738 3 C 0.003395 0.012568 4 C 0.002000 -0.004581 5 C -0.026919 -0.039155 6 C 0.005510 -0.002900 7 C 0.002682 -0.002842 8 H 0.000016 0.000118 9 H 0.000008 -0.000042 10 H -0.000041 0.000015 11 H -0.000067 0.001197 12 H -0.008294 0.002773 13 H -0.000325 -0.000116 14 H 0.000199 -0.000114 15 H -0.000185 -0.000204 16 H -0.000221 -0.000093 17 H 0.005719 -0.008669 18 H -0.007967 0.000604 19 H 0.544996 -0.032355 20 H -0.032355 0.530741 Mulliken charges: 1 1 C -0.373810 2 C -0.148808 3 C -0.304253 4 C -0.203197 5 C 0.250381 6 C 0.169989 7 C -0.540155 8 H 0.210067 9 H 0.194775 10 H 0.170422 11 H 0.196397 12 H 0.146144 13 H 0.202024 14 H 0.185143 15 H 0.139254 16 H 0.148356 17 H 0.136918 18 H 0.130385 19 H 0.141405 20 H 0.148564 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083840 2 C 0.118494 3 C -0.016643 4 C 0.183970 5 C 0.396525 6 C 0.366385 7 C 0.035109 Electronic spatial extent (au): = 835.1675 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3854 Y= 0.3686 Z= -0.3235 Tot= 3.4207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3099 YY= -38.2156 ZZ= -38.1454 XY= -0.5081 XZ= -1.6888 YZ= 0.2909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5804 YY= -3.3253 ZZ= -3.2551 XY= -0.5081 XZ= -1.6888 YZ= 0.2909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.1361 YYY= 2.1525 ZZZ= 1.3471 XYY= 1.7525 XXY= -1.4914 XXZ= -3.0168 XZZ= 4.2237 YZZ= 0.7477 YYZ= -0.8535 XYZ= 1.0241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -617.8889 YYYY= -248.4665 ZZZZ= -117.1215 XXXY= -4.9325 XXXZ= -12.5389 YYYX= -1.5196 YYYZ= 0.6828 ZZZX= -1.8151 ZZZY= 0.7192 XXYY= -152.8576 XXZZ= -132.9289 YYZZ= -59.3926 XXYZ= -0.4491 YYXZ= -2.2908 ZZXY= 1.1045 N-N= 3.176672451426D+02 E-N=-1.259338544566D+03 KE= 2.730297979694D+02 B after Tr= 0.019980 0.113704 0.023293 Rot= 0.999807 0.009834 -0.008969 0.014452 Ang= 2.25 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,7,B8,6,A7,5,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,2,D10,0 H,4,B13,3,A12,2,D11,0 H,3,B14,2,A13,1,D12,0 H,3,B15,2,A14,1,D13,0 H,2,B16,1,A15,5,D14,0 H,2,B17,1,A16,5,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.53364191 B2=1.53002115 B3=1.53556513 B4=1.70272427 B5=1.4025927 B6=1.46888045 B7=1.10070899 B8=1.09050368 B9=1.08793087 B10=1.08694309 B11=1.08471504 B12=1.09659409 B13=1.0856848 B14=1.08970564 B15=1.09200556 B16=1.09304436 B17=1.08976567 B18=1.0903433 B19=1.09053839 A1=103.94103413 A2=106.41400451 A3=101.38021766 A4=82.68791027 A5=125.22092842 A6=104.54447122 A7=112.18443135 A8=113.36682516 A9=117.84339632 A10=107.57840399 A11=110.06398414 A12=118.21185812 A13=113.23614083 A14=110.11206221 A15=110.81213462 A16=112.26730482 A17=110.48871609 A18=113.27481645 D1=42.45075006 D2=-30.30167763 D3=128.31554893 D4=94.95049782 D5=106.84956169 D6=-138.6969474 D7=-10.99914543 D8=-87.45519446 D9=-117.17493315 D10=93.31648298 D11=-143.60517411 D12=164.01527098 D13=-74.41966925 D14=82.15793026 D15=-157.94894182 D16=80.82154212 D17=-158.34998956 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) 1-cyclopentylethylium\\1,1\C,-0.0765656285 ,-0.6192623946,0.0478094707\C,0.0621720011,0.3980802707,1.1870299408\C ,1.4049057388,0.048538239,1.8318951846\C,2.3814083609,-0.2263490096,0. 6791420027\C,1.3297035566,-0.8330249077,-0.5146466269\C,1.9486247477,0 .1476274439,-1.3036484134\C,3.0962324921,-0.0796573644,-2.1918757838\H ,2.6723064861,-0.0398993282,-3.2068961428\H,3.8252244398,0.729581903,- 2.1380165227\H,3.5634474095,-1.0522788482,-2.0529108449\H,1.5282577237 ,1.1499019605,-1.2901335974\H,1.6256377915,-1.8555891571,-0.7229540721 \H,2.9287360375,0.6888298062,0.4234102156\H,3.1219333174,-1.0095068048 ,0.8095189458\H,1.7898621049,0.8372115824,2.4778528812\H,1.3115177574, -0.8657451653,2.4216753849\H,0.08678808,1.4183793364,0.7957118762\H,-0 .7659908262,0.3427608,1.893199404\H,-0.4341950411,-1.5752403093,0.4312 881962\H,-0.7654860121,-0.298881528,-0.7345068215\\Version=ES64L-G16Re vC.01\State=1-A\HF=-274.4348681\RMSD=2.308e-09\RMSF=1.979e-05\Dipole=0 .8843943,0.1106409,-1.0083666\Quadrupole=-0.4130083,-2.5586716,2.97167 99,0.4016741,-3.3175051,-0.8813437\PG=C01 [X(C7H13)]\\@ The archive entry for this job was punched. LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 8 hours 15 minutes 6.4 seconds. Elapsed time: 0 days 0 hours 41 minutes 39.3 seconds. File lengths (MBytes): RWF= 115 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:24:05 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-13362/557322/Gau-4739.chk" ------------------------------- C7H13(+1) 1-cyclopentylethylium ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0765656285,-0.6192623946,0.0478094707 C,0,0.0621720011,0.3980802707,1.1870299408 C,0,1.4049057388,0.048538239,1.8318951846 C,0,2.3814083609,-0.2263490096,0.6791420027 C,0,1.3297035566,-0.8330249077,-0.5146466269 C,0,1.9486247477,0.1476274439,-1.3036484134 C,0,3.0962324921,-0.0796573644,-2.1918757838 H,0,2.6723064861,-0.0398993282,-3.2068961428 H,0,3.8252244398,0.729581903,-2.1380165227 H,0,3.5634474095,-1.0522788482,-2.0529108449 H,0,1.5282577237,1.1499019605,-1.2901335974 H,0,1.6256377915,-1.8555891571,-0.7229540721 H,0,2.9287360375,0.6888298062,0.4234102156 H,0,3.1219333174,-1.0095068048,0.8095189458 H,0,1.7898621049,0.8372115824,2.4778528812 H,0,1.3115177574,-0.8657451653,2.4216753849 H,0,0.08678808,1.4183793364,0.7957118762 H,0,-0.7659908262,0.3427608,1.893199404 H,0,-0.4341950411,-1.5752403093,0.4312881962 H,0,-0.7654860121,-0.298881528,-0.7345068215 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5296 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.53 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.093 calculate D2E/DX2 analytically ! ! R7 R(2,18) 1.0898 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5356 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.092 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.7027 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0966 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.0857 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4026 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0847 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.4689 calculate D2E/DX2 analytically ! ! R17 R(6,11) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.1007 calculate D2E/DX2 analytically ! ! R19 R(7,9) 1.0905 calculate D2E/DX2 analytically ! ! R20 R(7,10) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.4204 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 110.4887 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 113.2748 calculate D2E/DX2 analytically ! ! A4 A(5,1,19) 107.9599 calculate D2E/DX2 analytically ! ! A5 A(5,1,20) 110.9812 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 107.6184 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 103.941 calculate D2E/DX2 analytically ! ! A8 A(1,2,17) 110.8121 calculate D2E/DX2 analytically ! ! A9 A(1,2,18) 112.2673 calculate D2E/DX2 analytically ! ! A10 A(3,2,17) 110.1439 calculate D2E/DX2 analytically ! ! A11 A(3,2,18) 112.4706 calculate D2E/DX2 analytically ! ! A12 A(17,2,18) 107.2468 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 106.414 calculate D2E/DX2 analytically ! ! A14 A(2,3,15) 113.2361 calculate D2E/DX2 analytically ! ! A15 A(2,3,16) 110.1121 calculate D2E/DX2 analytically ! ! A16 A(4,3,15) 110.482 calculate D2E/DX2 analytically ! ! A17 A(4,3,16) 108.0563 calculate D2E/DX2 analytically ! ! A18 A(15,3,16) 108.4222 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 101.3802 calculate D2E/DX2 analytically ! ! A20 A(3,4,13) 110.064 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 118.2119 calculate D2E/DX2 analytically ! ! A22 A(5,4,13) 116.2402 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 104.3872 calculate D2E/DX2 analytically ! ! A24 A(13,4,14) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,5,4) 105.0855 calculate D2E/DX2 analytically ! ! A26 A(1,5,6) 120.9864 calculate D2E/DX2 analytically ! ! A27 A(1,5,12) 116.9483 calculate D2E/DX2 analytically ! ! A28 A(4,5,6) 82.6879 calculate D2E/DX2 analytically ! ! A29 A(4,5,12) 107.5784 calculate D2E/DX2 analytically ! ! A30 A(6,5,12) 115.5117 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 125.2209 calculate D2E/DX2 analytically ! ! A32 A(5,6,11) 117.8434 calculate D2E/DX2 analytically ! ! A33 A(7,6,11) 116.8948 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 104.5445 calculate D2E/DX2 analytically ! ! A35 A(6,7,9) 112.1844 calculate D2E/DX2 analytically ! ! A36 A(6,7,10) 113.3668 calculate D2E/DX2 analytically ! ! A37 A(8,7,9) 106.0337 calculate D2E/DX2 analytically ! ! A38 A(8,7,10) 108.3898 calculate D2E/DX2 analytically ! ! A39 A(9,7,10) 111.7176 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -36.1334 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,17) 82.1579 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,18) -157.9489 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) 80.8215 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,17) -160.8871 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,18) -40.994 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) -158.35 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,17) -40.0587 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,18) 79.8345 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 16.8079 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) -73.6571 calculate D2E/DX2 analytically ! ! D12 D(2,1,5,12) 136.0123 calculate D2E/DX2 analytically ! ! D13 D(19,1,5,4) -101.8204 calculate D2E/DX2 analytically ! ! D14 D(19,1,5,6) 167.7147 calculate D2E/DX2 analytically ! ! D15 D(19,1,5,12) 17.3841 calculate D2E/DX2 analytically ! ! D16 D(20,1,5,4) 140.4642 calculate D2E/DX2 analytically ! ! D17 D(20,1,5,6) 49.9992 calculate D2E/DX2 analytically ! ! D18 D(20,1,5,12) -100.3313 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 42.4508 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,15) 164.0153 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,16) -74.4197 calculate D2E/DX2 analytically ! ! D22 D(17,2,3,4) -76.2998 calculate D2E/DX2 analytically ! ! D23 D(17,2,3,15) 45.2647 calculate D2E/DX2 analytically ! ! D24 D(17,2,3,16) 166.8298 calculate D2E/DX2 analytically ! ! D25 D(18,2,3,4) 164.1311 calculate D2E/DX2 analytically ! ! D26 D(18,2,3,15) -74.3044 calculate D2E/DX2 analytically ! ! D27 D(18,2,3,16) 47.2607 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -30.3017 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,13) 93.3165 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,14) -143.6052 calculate D2E/DX2 analytically ! ! D31 D(15,3,4,5) -153.6051 calculate D2E/DX2 analytically ! ! D32 D(15,3,4,13) -29.9869 calculate D2E/DX2 analytically ! ! D33 D(15,3,4,14) 93.0914 calculate D2E/DX2 analytically ! ! D34 D(16,3,4,5) 87.9321 calculate D2E/DX2 analytically ! ! D35 D(16,3,4,13) -148.4498 calculate D2E/DX2 analytically ! ! D36 D(16,3,4,14) -25.3714 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,1) 8.1173 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 128.3155 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,12) -117.1749 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,1) -111.182 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 9.0163 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,12) 123.5258 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,1) 131.4471 calculate D2E/DX2 analytically ! ! D44 D(14,4,5,6) -108.3547 calculate D2E/DX2 analytically ! ! D45 D(14,4,5,12) 6.1548 calculate D2E/DX2 analytically ! ! D46 D(1,5,6,7) -161.8104 calculate D2E/DX2 analytically ! ! D47 D(1,5,6,11) 15.7839 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,7) 94.9505 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,11) -87.4552 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,7) -11.0798 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,11) 166.5145 calculate D2E/DX2 analytically ! ! D52 D(5,6,7,8) 106.8496 calculate D2E/DX2 analytically ! ! D53 D(5,6,7,9) -138.6969 calculate D2E/DX2 analytically ! ! D54 D(5,6,7,10) -10.9991 calculate D2E/DX2 analytically ! ! D55 D(11,6,7,8) -70.7653 calculate D2E/DX2 analytically ! ! D56 D(11,6,7,9) 43.6882 calculate D2E/DX2 analytically ! ! D57 D(11,6,7,10) 171.386 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 -0.076566 -0.619262 0.047809 2 6 0 0.062172 0.398080 1.187030 3 6 0 1.404906 0.048538 1.831895 4 6 0 2.381408 -0.226349 0.679142 5 6 0 1.329704 -0.833025 -0.514647 6 6 0 1.948625 0.147627 -1.303648 7 6 0 3.096232 -0.079657 -2.191876 8 1 0 2.672306 -0.039899 -3.206896 9 1 0 3.825224 0.729582 -2.138017 10 1 0 3.563447 -1.052279 -2.052911 11 1 0 1.528258 1.149902 -1.290134 12 1 0 1.625638 -1.855589 -0.722954 13 1 0 2.928736 0.688830 0.423410 14 1 0 3.121933 -1.009507 0.809519 15 1 0 1.789862 0.837212 2.477853 16 1 0 1.311518 -0.865745 2.421675 17 1 0 0.086788 1.418379 0.795712 18 1 0 -0.765991 0.342761 1.893199 19 1 0 -0.434195 -1.575240 0.431288 20 1 0 -0.765486 -0.298882 -0.734507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533642 0.000000 3 C 2.413230 1.530021 0.000000 4 C 2.567995 2.454938 1.535565 0.000000 5 C 1.529590 2.453153 2.507801 1.702724 0.000000 6 C 2.552637 3.134471 3.183879 2.063642 1.402593 7 C 3.920971 4.566263 4.366664 2.962302 2.549762 8 H 4.299426 5.129446 5.196493 3.901369 3.111244 9 H 4.671315 5.032533 4.699145 3.306780 3.362245 10 H 4.224953 4.985949 4.578517 3.089254 2.721018 11 H 2.737790 2.975060 3.312896 2.549506 2.138411 12 H 2.240553 3.342378 3.194007 2.278483 1.084715 13 H 3.299094 2.980745 2.171604 1.096594 2.398520 14 H 3.311025 3.389094 2.261171 1.085685 2.235318 15 H 3.392636 2.200903 1.089706 2.171739 3.457816 16 H 2.760936 2.163901 1.092006 2.142409 2.936561 17 H 2.176701 1.093044 2.165081 2.825598 2.886295 18 H 2.192318 1.089766 2.191601 3.421103 3.401783 19 H 1.090343 2.170604 2.825004 3.131862 2.134717 20 H 1.090538 2.205239 3.379012 3.450595 2.173354 6 7 8 9 10 6 C 0.000000 7 C 1.468880 0.000000 8 H 2.044806 1.100709 0.000000 9 H 2.134588 1.090504 1.750378 0.000000 10 H 2.146817 1.087931 1.775029 1.802997 0.000000 11 H 1.086943 2.187121 2.529516 2.484277 3.094095 12 H 2.110546 2.733919 3.249956 3.677457 2.483787 13 H 2.058215 2.730998 3.711594 2.714085 3.092973 14 H 2.679755 3.142237 4.156187 3.493854 2.896596 15 H 3.847140 4.934939 5.819313 5.045843 5.219540 16 H 3.912910 5.008792 5.849323 5.445602 5.012774 17 H 3.080351 4.497394 4.983207 4.801782 5.128934 18 H 4.198458 5.637645 6.162734 6.122058 6.021790 19 H 3.414104 4.645608 5.024342 5.482352 4.735597 20 H 2.808859 4.133383 4.242428 4.909399 4.587533 11 12 13 14 15 11 H 0.000000 12 H 3.060090 0.000000 13 H 2.260566 3.079981 0.000000 14 H 3.407549 2.302874 1.752356 0.000000 15 H 3.789978 4.186085 2.353675 2.822786 0.000000 16 H 4.229342 3.311670 3.004191 2.428440 1.769754 17 H 2.549640 3.923426 2.957621 3.886763 2.463294 18 H 4.006078 4.170958 3.991372 4.256635 2.668086 19 H 3.773714 2.377768 4.054057 3.620658 3.867141 20 H 2.769288 2.853234 3.995450 4.242762 4.259080 16 17 18 19 20 16 H 0.000000 17 H 3.059566 0.000000 18 H 2.460857 1.757460 0.000000 19 H 2.740901 3.060390 2.434338 0.000000 20 H 3.820571 2.452942 2.704911 1.760092 0.000000 Stoichiometry C7H13(1+) Framework group C1[X(C7H13)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977209 -1.270036 0.278271 2 6 0 -1.846124 -0.327111 -0.563119 3 6 0 -1.566088 1.056665 0.026549 4 6 0 -0.051819 1.125421 0.271949 5 6 0 0.311426 -0.507355 0.590332 6 6 0 1.283878 -0.297653 -0.398419 7 6 0 2.683785 0.068398 -0.145676 8 1 0 3.252928 -0.848027 -0.364312 9 1 0 3.045311 0.821835 -0.846268 10 1 0 2.875622 0.353513 0.886555 11 1 0 0.995568 -0.452389 -1.434941 12 1 0 0.684433 -0.567736 1.607104 13 1 0 0.449675 1.573727 -0.594101 14 1 0 0.302208 1.656729 1.150065 15 1 0 -1.884776 1.872677 -0.621541 16 1 0 -2.070196 1.163597 0.989315 17 1 0 -1.545981 -0.356353 -1.613741 18 1 0 -2.902467 -0.591661 -0.521384 19 1 0 -1.468995 -1.500258 1.223783 20 1 0 -0.760424 -2.215629 -0.219856 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0964035 1.8950534 1.6083944 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 317.6672451426 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.977209 -1.270036 0.278271 2 C 2 1.9255 1.100 -1.846124 -0.327111 -0.563119 3 C 3 1.9255 1.100 -1.566088 1.056665 0.026549 4 C 4 1.9255 1.100 -0.051819 1.125421 0.271949 5 C 5 1.9255 1.100 0.311426 -0.507355 0.590332 6 C 6 1.9255 1.100 1.283878 -0.297653 -0.398419 7 C 7 1.9255 1.100 2.683785 0.068398 -0.145676 8 H 8 1.4430 1.100 3.252928 -0.848027 -0.364312 9 H 9 1.4430 1.100 3.045311 0.821835 -0.846268 10 H 10 1.4430 1.100 2.875622 0.353513 0.886555 11 H 11 1.4430 1.100 0.995568 -0.452389 -1.434941 12 H 12 1.4430 1.100 0.684433 -0.567736 1.607104 13 H 13 1.4430 1.100 0.449675 1.573727 -0.594101 14 H 14 1.4430 1.100 0.302208 1.656729 1.150065 15 H 15 1.4430 1.100 -1.884776 1.872677 -0.621541 16 H 16 1.4430 1.100 -2.070196 1.163597 0.989315 17 H 17 1.4430 1.100 -1.545981 -0.356353 -1.613741 18 H 18 1.4430 1.100 -2.902467 -0.591661 -0.521384 19 H 19 1.4430 1.100 -1.468995 -1.500258 1.223783 20 H 20 1.4430 1.100 -0.760424 -2.215629 -0.219856 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.13D-05 NBF= 267 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267 Initial guess from the checkpoint file: "/scratch/webmo-13362/557322/Gau-4739.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= 5854827. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1388. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1357 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1388. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1394 225. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -274.434868124 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.62223579D+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=653394935. 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= 6.97D+01 3.97D+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= 3.36D+00 1.94D-01. 60 vectors produced by pass 2 Test12= 1.03D-14 1.59D-09 XBig12= 3.88D-02 2.76D-02. 60 vectors produced by pass 3 Test12= 1.03D-14 1.59D-09 XBig12= 7.63D-05 8.75D-04. 60 vectors produced by pass 4 Test12= 1.03D-14 1.59D-09 XBig12= 1.06D-07 3.33D-05. 25 vectors produced by pass 5 Test12= 1.03D-14 1.59D-09 XBig12= 1.07D-10 1.11D-06. 3 vectors produced by pass 6 Test12= 1.03D-14 1.59D-09 XBig12= 1.08D-13 3.74D-08. 1 vectors produced by pass 7 Test12= 1.03D-14 1.59D-09 XBig12= 1.11D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 329 with 63 vectors. Isotropic polarizability for W= 0.000000 100.59 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 -- -10.29827 -10.24559 -10.24293 -10.20903 -10.19696 Alpha occ. eigenvalues -- -10.19547 -10.18648 -0.91649 -0.82967 -0.75857 Alpha occ. eigenvalues -- -0.75243 -0.65663 -0.62074 -0.60010 -0.53007 Alpha occ. eigenvalues -- -0.51140 -0.48912 -0.47526 -0.46729 -0.44458 Alpha occ. eigenvalues -- -0.42387 -0.39861 -0.39066 -0.37492 -0.36941 Alpha occ. eigenvalues -- -0.36610 -0.35289 Alpha virt. eigenvalues -- -0.10769 -0.00120 0.00738 0.01222 0.01997 Alpha virt. eigenvalues -- 0.03691 0.04247 0.04584 0.04766 0.05338 Alpha virt. eigenvalues -- 0.06147 0.07327 0.07902 0.08239 0.08674 Alpha virt. eigenvalues -- 0.08961 0.10195 0.10633 0.10899 0.11926 Alpha virt. eigenvalues -- 0.12929 0.13345 0.14031 0.14485 0.15042 Alpha virt. eigenvalues -- 0.15706 0.16228 0.17713 0.18264 0.18338 Alpha virt. eigenvalues -- 0.18882 0.19981 0.20233 0.21109 0.21402 Alpha virt. eigenvalues -- 0.21767 0.22760 0.23906 0.24575 0.24907 Alpha virt. eigenvalues -- 0.25701 0.26398 0.28390 0.28940 0.29992 Alpha virt. eigenvalues -- 0.30037 0.31253 0.32470 0.33420 0.36895 Alpha virt. eigenvalues -- 0.38370 0.38850 0.41299 0.42631 0.43712 Alpha virt. eigenvalues -- 0.44464 0.46801 0.47964 0.48306 0.50370 Alpha virt. eigenvalues -- 0.50811 0.53530 0.54372 0.54936 0.56072 Alpha virt. eigenvalues -- 0.56499 0.56793 0.58002 0.59180 0.60735 Alpha virt. eigenvalues -- 0.61324 0.62170 0.62994 0.63614 0.64995 Alpha virt. eigenvalues -- 0.66416 0.66517 0.67776 0.68923 0.69390 Alpha virt. eigenvalues -- 0.71314 0.71987 0.72796 0.74003 0.75569 Alpha virt. eigenvalues -- 0.77427 0.81581 0.82578 0.84470 0.86217 Alpha virt. eigenvalues -- 0.88615 0.91113 0.93218 0.95105 0.99821 Alpha virt. eigenvalues -- 1.00994 1.02330 1.04833 1.05532 1.06731 Alpha virt. eigenvalues -- 1.08364 1.09488 1.12374 1.14496 1.16827 Alpha virt. eigenvalues -- 1.18335 1.22161 1.23902 1.25159 1.25726 Alpha virt. eigenvalues -- 1.27239 1.28853 1.29564 1.30304 1.32485 Alpha virt. eigenvalues -- 1.35480 1.37390 1.37907 1.40714 1.42129 Alpha virt. eigenvalues -- 1.43545 1.46005 1.48236 1.50423 1.54199 Alpha virt. eigenvalues -- 1.55869 1.66737 1.69042 1.73296 1.77597 Alpha virt. eigenvalues -- 1.80041 1.80534 1.83655 1.85744 1.86332 Alpha virt. eigenvalues -- 1.88986 1.91513 1.92175 2.01774 2.03878 Alpha virt. eigenvalues -- 2.08459 2.12919 2.13674 2.15424 2.17187 Alpha virt. eigenvalues -- 2.20209 2.20960 2.22892 2.23694 2.25749 Alpha virt. eigenvalues -- 2.26971 2.31055 2.31959 2.32301 2.34232 Alpha virt. eigenvalues -- 2.35201 2.40032 2.41480 2.44889 2.47306 Alpha virt. eigenvalues -- 2.49301 2.53594 2.55960 2.58531 2.61525 Alpha virt. eigenvalues -- 2.64890 2.68200 2.70828 2.71681 2.75293 Alpha virt. eigenvalues -- 2.77116 2.78248 2.80916 2.81737 2.83826 Alpha virt. eigenvalues -- 2.87859 2.88313 2.91202 2.95131 2.96334 Alpha virt. eigenvalues -- 3.08076 3.12071 3.13480 3.15080 3.19360 Alpha virt. eigenvalues -- 3.21773 3.23632 3.26575 3.31362 3.32457 Alpha virt. eigenvalues -- 3.33716 3.37260 3.39215 3.39894 3.42661 Alpha virt. eigenvalues -- 3.45246 3.49215 3.49681 3.51324 3.51894 Alpha virt. eigenvalues -- 3.54749 3.56343 3.57691 3.59731 3.61421 Alpha virt. eigenvalues -- 3.61917 3.63052 3.64402 3.66428 3.67713 Alpha virt. eigenvalues -- 3.70176 3.73271 3.74542 3.78563 3.81069 Alpha virt. eigenvalues -- 3.86711 3.90831 3.93692 3.98434 4.02467 Alpha virt. eigenvalues -- 4.10160 4.16520 4.18737 4.23354 4.26804 Alpha virt. eigenvalues -- 4.29717 4.33527 4.36326 4.44436 4.49073 Alpha virt. eigenvalues -- 4.49974 4.57125 4.85321 23.78106 23.84651 Alpha virt. eigenvalues -- 23.88023 23.99597 24.02347 24.04634 24.09999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436540 0.178332 -0.002351 0.047739 -0.081618 0.127848 2 C 0.178332 5.267544 0.014864 0.070485 -0.124373 -0.032351 3 C -0.002351 0.014864 5.604955 -0.042135 0.051363 -0.003293 4 C 0.047739 0.070485 -0.042135 5.367675 -0.111037 0.198144 5 C -0.081618 -0.124373 0.051363 -0.111037 5.665408 -0.003157 6 C 0.127848 -0.032351 -0.003293 0.198144 -0.003157 5.063984 7 C -0.051421 0.006935 -0.008023 -0.077712 0.076160 0.159624 8 H -0.005443 0.002441 -0.001692 0.010606 -0.030449 -0.009676 9 H 0.001242 -0.000104 0.001712 -0.023007 -0.008737 0.003326 10 H 0.005982 0.000099 -0.000179 -0.001764 0.025997 -0.069411 11 H -0.007132 0.005416 0.001138 -0.008623 -0.028057 0.398138 12 H -0.015258 0.014873 0.001571 -0.025669 0.417865 -0.023381 13 H 0.006522 0.008950 -0.078879 0.439114 -0.062759 0.055146 14 H 0.020082 0.002138 -0.012809 0.438645 -0.052808 -0.022248 15 H 0.010161 -0.038924 0.432504 -0.049613 0.023605 -0.011533 16 H -0.011350 -0.043870 0.430791 -0.043294 0.014487 0.000202 17 H -0.083441 0.470670 -0.076739 0.012493 0.033878 -0.007262 18 H -0.036906 0.415031 -0.024507 0.003734 0.009926 0.003303 19 H 0.411052 -0.040607 0.003395 0.002000 -0.026919 0.005510 20 H 0.423229 -0.028738 0.012568 -0.004581 -0.039155 -0.002900 7 8 9 10 11 12 1 C -0.051421 -0.005443 0.001242 0.005982 -0.007132 -0.015258 2 C 0.006935 0.002441 -0.000104 0.000099 0.005416 0.014873 3 C -0.008023 -0.001692 0.001712 -0.000179 0.001138 0.001571 4 C -0.077712 0.010606 -0.023007 -0.001764 -0.008623 -0.025669 5 C 0.076160 -0.030449 -0.008737 0.025997 -0.028057 0.417865 6 C 0.159624 -0.009676 0.003326 -0.069411 0.398138 -0.023381 7 C 5.270862 0.391377 0.399397 0.411294 -0.014264 -0.014316 8 H 0.391377 0.468644 -0.018744 -0.016861 -0.000790 0.000268 9 H 0.399397 -0.018744 0.477937 -0.023988 -0.004547 0.000138 10 H 0.411294 -0.016861 -0.023988 0.491124 0.004234 0.003160 11 H -0.014264 -0.000790 -0.004547 0.004234 0.457824 0.003719 12 H -0.014316 0.000268 0.000138 0.003160 0.003719 0.501324 13 H -0.017090 0.000294 0.000019 -0.001067 -0.004867 0.002353 14 H 0.000390 -0.000191 0.000660 0.001035 0.000681 -0.006496 15 H 0.000335 0.000003 -0.000017 -0.000002 0.000087 -0.000081 16 H 0.001479 0.000006 -0.000011 -0.000033 -0.000146 -0.000154 17 H 0.004910 0.000008 -0.000016 -0.000017 -0.000191 -0.000414 18 H 0.000378 -0.000002 -0.000001 0.000001 -0.000145 -0.000123 19 H 0.002682 0.000016 0.000008 -0.000041 -0.000067 -0.008294 20 H -0.002842 0.000118 -0.000042 0.000015 0.001197 0.002773 13 14 15 16 17 18 1 C 0.006522 0.020082 0.010161 -0.011350 -0.083441 -0.036906 2 C 0.008950 0.002138 -0.038924 -0.043870 0.470670 0.415031 3 C -0.078879 -0.012809 0.432504 0.430791 -0.076739 -0.024507 4 C 0.439114 0.438645 -0.049613 -0.043294 0.012493 0.003734 5 C -0.062759 -0.052808 0.023605 0.014487 0.033878 0.009926 6 C 0.055146 -0.022248 -0.011533 0.000202 -0.007262 0.003303 7 C -0.017090 0.000390 0.000335 0.001479 0.004910 0.000378 8 H 0.000294 -0.000191 0.000003 0.000006 0.000008 -0.000002 9 H 0.000019 0.000660 -0.000017 -0.000011 -0.000016 -0.000001 10 H -0.001067 0.001035 -0.000002 -0.000033 -0.000017 0.000001 11 H -0.004867 0.000681 0.000087 -0.000146 -0.000191 -0.000145 12 H 0.002353 -0.006496 -0.000081 -0.000154 -0.000414 -0.000123 13 H 0.483750 -0.030096 -0.008135 0.005517 -0.000306 -0.000050 14 H -0.030096 0.483075 0.002035 -0.009048 -0.000178 -0.000094 15 H -0.008135 0.002035 0.542421 -0.034634 -0.007244 0.000167 16 H 0.005517 -0.009048 -0.034634 0.543384 0.005848 -0.007216 17 H -0.000306 -0.000178 -0.007244 0.005848 0.546112 -0.032078 18 H -0.000050 -0.000094 0.000167 -0.007216 -0.032078 0.545559 19 H -0.000325 0.000199 -0.000185 -0.000221 0.005719 -0.007967 20 H -0.000116 -0.000114 -0.000204 -0.000093 -0.008669 0.000604 19 20 1 C 0.411052 0.423229 2 C -0.040607 -0.028738 3 C 0.003395 0.012568 4 C 0.002000 -0.004581 5 C -0.026919 -0.039155 6 C 0.005510 -0.002900 7 C 0.002682 -0.002842 8 H 0.000016 0.000118 9 H 0.000008 -0.000042 10 H -0.000041 0.000015 11 H -0.000067 0.001197 12 H -0.008294 0.002773 13 H -0.000325 -0.000116 14 H 0.000199 -0.000114 15 H -0.000185 -0.000204 16 H -0.000221 -0.000093 17 H 0.005719 -0.008669 18 H -0.007967 0.000604 19 H 0.544996 -0.032355 20 H -0.032355 0.530741 Mulliken charges: 1 1 C -0.373810 2 C -0.148809 3 C -0.304253 4 C -0.203197 5 C 0.250381 6 C 0.169989 7 C -0.540155 8 H 0.210067 9 H 0.194775 10 H 0.170422 11 H 0.196397 12 H 0.146144 13 H 0.202024 14 H 0.185143 15 H 0.139254 16 H 0.148356 17 H 0.136918 18 H 0.130385 19 H 0.141405 20 H 0.148564 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.083840 2 C 0.118494 3 C -0.016643 4 C 0.183970 5 C 0.396525 6 C 0.366386 7 C 0.035108 APT charges: 1 1 C 0.116183 2 C 0.108879 3 C 0.100820 4 C -0.036369 5 C -0.087153 6 C 0.728776 7 C -0.245432 8 H 0.102393 9 H 0.082649 10 H 0.053620 11 H 0.064423 12 H 0.050441 13 H 0.070559 14 H -0.004798 15 H -0.022896 16 H -0.033616 17 H -0.026783 18 H -0.001785 19 H -0.013617 20 H -0.006294 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096273 2 C 0.080311 3 C 0.044308 4 C 0.029392 5 C -0.036712 6 C 0.793199 7 C -0.006769 Electronic spatial extent (au): = 835.1674 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3854 Y= 0.3685 Z= -0.3235 Tot= 3.4207 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.3099 YY= -38.2156 ZZ= -38.1454 XY= -0.5081 XZ= -1.6888 YZ= 0.2909 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5804 YY= -3.3253 ZZ= -3.2551 XY= -0.5081 XZ= -1.6888 YZ= 0.2909 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 27.1361 YYY= 2.1525 ZZZ= 1.3471 XYY= 1.7525 XXY= -1.4914 XXZ= -3.0168 XZZ= 4.2237 YZZ= 0.7477 YYZ= -0.8535 XYZ= 1.0241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -617.8889 YYYY= -248.4665 ZZZZ= -117.1215 XXXY= -4.9325 XXXZ= -12.5389 YYYX= -1.5196 YYYZ= 0.6828 ZZZX= -1.8151 ZZZY= 0.7192 XXYY= -152.8576 XXZZ= -132.9289 YYZZ= -59.3926 XXYZ= -0.4491 YYXZ= -2.2908 ZZXY= 1.1045 N-N= 3.176672451426D+02 E-N=-1.259338546670D+03 KE= 2.730297987664D+02 Exact polarizability: 119.395 -5.336 95.211 -3.720 1.000 87.173 Approx polarizability: 123.218 -9.216 108.411 -6.774 1.967 101.112 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 --- -23.7793 -8.7050 0.0006 0.0006 0.0007 23.1121 Low frequencies --- 71.3358 146.0711 197.1583 Diagonal vibrational polarizability: 101.7661606 14.8945059 14.0828819 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 -- 71.1504 145.9989 197.1496 Red. masses -- 2.2246 3.0933 1.1334 Frc consts -- 0.0066 0.0388 0.0260 IR Inten -- 9.5195 33.9915 2.6359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.10 -0.09 -0.05 0.02 0.01 0.00 -0.02 2 6 0.11 -0.03 -0.08 -0.02 0.04 0.04 0.05 0.02 -0.04 3 6 0.06 0.00 -0.12 0.15 0.03 -0.01 -0.00 -0.01 0.04 4 6 0.01 -0.02 0.16 0.17 -0.09 -0.11 -0.01 -0.01 0.03 5 6 0.01 -0.06 0.06 -0.02 -0.19 -0.01 -0.01 0.01 0.02 6 6 -0.10 0.09 -0.01 -0.08 0.00 -0.00 -0.02 -0.02 0.01 7 6 -0.06 0.00 -0.11 -0.12 0.21 0.05 -0.02 0.02 -0.04 8 1 -0.12 -0.00 -0.24 0.07 0.31 0.19 -0.08 -0.16 0.53 9 1 -0.08 0.06 -0.06 -0.21 0.25 0.05 0.11 -0.37 -0.39 10 1 0.05 -0.10 -0.10 -0.26 0.33 0.05 -0.10 0.51 -0.16 11 1 -0.21 0.21 0.00 -0.03 -0.05 -0.00 -0.04 -0.08 0.02 12 1 0.10 -0.14 0.02 -0.03 -0.14 0.00 -0.01 0.00 0.03 13 1 0.17 0.13 0.32 0.13 -0.13 -0.15 -0.01 -0.02 0.02 14 1 -0.13 -0.15 0.29 0.28 -0.12 -0.14 0.01 0.00 0.02 15 1 0.18 -0.03 -0.22 0.19 0.03 -0.02 -0.02 0.02 0.09 16 1 -0.11 0.07 -0.21 0.22 0.10 0.01 -0.01 -0.08 0.05 17 1 0.25 -0.10 -0.03 -0.08 -0.03 0.03 0.12 0.07 -0.02 18 1 0.10 -0.00 -0.21 -0.05 0.16 0.10 0.05 0.00 -0.13 19 1 -0.11 0.18 0.10 -0.09 -0.02 0.02 -0.03 -0.00 -0.04 20 1 -0.07 -0.08 0.24 -0.18 -0.06 -0.01 0.02 0.01 -0.02 4 5 6 A A A Frequencies -- 223.3561 291.2274 320.9237 Red. masses -- 1.6790 2.0392 2.3800 Frc consts -- 0.0494 0.1019 0.1444 IR Inten -- 1.1053 13.6716 35.7875 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 -0.02 0.02 0.09 0.08 -0.07 -0.08 2 6 0.11 0.04 -0.10 0.06 -0.03 -0.02 0.02 -0.02 0.02 3 6 -0.02 -0.03 0.09 -0.01 -0.06 0.08 0.06 -0.02 -0.00 4 6 -0.00 0.03 -0.06 0.02 0.04 -0.08 0.07 0.04 -0.09 5 6 -0.02 0.01 0.07 0.03 -0.02 -0.10 -0.04 0.02 0.12 6 6 -0.02 -0.10 0.07 -0.06 0.13 -0.12 -0.14 0.18 0.10 7 6 -0.03 0.02 -0.05 -0.04 -0.07 0.10 -0.05 -0.08 -0.03 8 1 0.09 0.17 -0.35 -0.17 -0.17 0.21 -0.31 -0.22 -0.10 9 1 -0.26 0.22 0.03 0.24 -0.09 0.23 0.06 -0.13 -0.03 10 1 0.08 -0.13 -0.03 -0.20 -0.16 0.16 0.12 -0.16 -0.04 11 1 -0.03 -0.23 0.09 -0.02 0.27 -0.15 -0.23 0.18 0.13 12 1 -0.08 0.10 0.10 0.13 -0.02 -0.13 -0.10 0.08 0.15 13 1 -0.11 -0.10 -0.18 -0.09 0.06 -0.14 0.01 -0.05 -0.17 14 1 0.10 0.11 -0.15 0.09 0.03 -0.11 0.12 0.15 -0.18 15 1 -0.13 0.05 0.25 -0.15 -0.01 0.21 -0.01 -0.03 0.02 16 1 0.05 -0.24 0.15 0.10 -0.22 0.15 0.13 -0.02 0.04 17 1 0.33 0.14 -0.04 0.21 0.01 0.02 -0.07 -0.01 -0.01 18 1 0.11 -0.00 -0.34 0.06 -0.04 -0.17 0.02 -0.01 0.10 19 1 -0.13 0.09 -0.02 -0.01 0.26 0.15 0.03 -0.40 -0.19 20 1 -0.01 -0.01 0.08 -0.11 -0.09 0.27 0.28 0.09 -0.30 7 8 9 A A A Frequencies -- 429.7821 477.0217 576.2756 Red. masses -- 2.8130 4.0188 1.8348 Frc consts -- 0.3061 0.5388 0.3590 IR Inten -- 1.2742 82.0589 6.3711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 0.01 -0.07 -0.08 0.01 0.01 -0.06 0.03 2 6 -0.11 0.00 -0.07 -0.01 -0.00 0.03 0.07 0.06 0.09 3 6 -0.02 -0.07 0.01 -0.04 0.02 -0.00 -0.11 0.12 0.01 4 6 0.03 -0.16 -0.02 -0.06 0.34 -0.12 -0.08 -0.10 -0.03 5 6 -0.03 -0.02 0.03 0.07 -0.31 -0.02 0.02 -0.08 0.00 6 6 0.08 0.17 0.11 0.03 0.00 0.11 0.01 0.04 -0.01 7 6 0.20 0.04 -0.06 0.11 -0.01 -0.03 0.04 0.01 -0.00 8 1 -0.02 -0.09 -0.10 0.09 -0.03 0.03 -0.06 -0.05 -0.01 9 1 0.19 -0.08 -0.19 0.01 -0.08 -0.16 0.11 -0.02 0.01 10 1 0.45 0.07 -0.11 0.26 0.13 -0.09 0.07 -0.03 0.01 11 1 0.08 0.26 0.10 0.02 0.11 0.10 0.03 0.06 -0.02 12 1 -0.12 -0.09 0.05 -0.10 -0.07 0.05 0.05 -0.09 -0.01 13 1 -0.05 -0.22 -0.11 0.03 0.57 0.10 -0.19 -0.26 -0.18 14 1 0.06 0.01 -0.14 -0.20 -0.12 0.21 0.11 0.05 -0.20 15 1 -0.01 0.05 0.15 -0.21 -0.06 -0.03 0.08 -0.02 -0.27 16 1 0.07 -0.16 0.07 -0.01 -0.01 0.01 -0.21 0.42 -0.08 17 1 -0.13 -0.02 -0.07 0.02 -0.01 0.04 0.40 0.19 0.17 18 1 -0.12 0.05 -0.03 -0.01 0.02 -0.00 0.09 -0.04 -0.31 19 1 -0.17 0.28 0.06 -0.05 -0.03 0.03 0.06 -0.19 0.03 20 1 -0.25 -0.08 0.20 -0.23 -0.09 -0.04 -0.06 0.01 -0.15 10 11 12 A A A Frequencies -- 659.0521 792.3598 818.2471 Red. masses -- 3.2563 1.4193 1.5968 Frc consts -- 0.8333 0.5250 0.6299 IR Inten -- 11.9331 4.6190 11.0711 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.19 -0.05 -0.01 -0.04 -0.05 -0.08 -0.01 0.06 2 6 -0.04 0.07 -0.08 0.02 -0.05 -0.04 -0.06 0.02 -0.04 3 6 -0.10 0.02 -0.02 0.01 0.00 0.04 -0.01 -0.02 -0.04 4 6 -0.08 -0.08 -0.05 0.02 0.11 0.11 0.01 0.04 0.03 5 6 0.21 -0.17 0.14 -0.02 -0.02 -0.02 0.06 0.01 0.11 6 6 -0.03 -0.01 0.02 0.01 -0.01 -0.00 -0.02 -0.01 -0.08 7 6 -0.07 -0.02 0.01 -0.00 -0.01 -0.00 0.09 -0.03 -0.03 8 1 -0.06 -0.03 0.05 0.02 0.01 -0.00 0.42 0.14 0.20 9 1 -0.02 0.00 0.06 -0.04 -0.01 -0.02 0.07 0.15 0.16 10 1 -0.13 -0.05 0.03 -0.00 0.02 -0.01 -0.28 0.05 0.02 11 1 -0.19 0.01 0.07 0.03 0.05 -0.02 -0.23 0.19 -0.06 12 1 0.26 -0.21 0.12 0.02 -0.18 -0.04 0.25 -0.10 0.04 13 1 -0.09 -0.13 -0.08 -0.27 -0.28 -0.27 -0.02 -0.09 -0.06 14 1 -0.02 -0.03 -0.10 0.32 0.46 -0.21 0.02 0.23 -0.09 15 1 -0.03 0.11 0.06 0.18 -0.09 -0.16 -0.04 0.06 0.07 16 1 -0.12 -0.06 -0.02 -0.24 0.14 -0.11 -0.01 -0.15 -0.02 17 1 -0.41 0.09 -0.18 -0.19 -0.03 -0.09 0.05 -0.10 -0.00 18 1 0.03 -0.15 0.35 0.01 -0.01 0.17 -0.09 0.12 -0.14 19 1 0.02 0.37 -0.08 -0.08 0.20 -0.02 -0.09 -0.39 -0.04 20 1 0.03 0.07 0.12 -0.07 -0.17 0.17 0.09 0.18 -0.23 13 14 15 A A A Frequencies -- 863.5158 896.1327 899.6310 Red. masses -- 1.6839 2.6107 1.8570 Frc consts -- 0.7398 1.2352 0.8855 IR Inten -- 40.9197 1.8353 10.9085 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.11 -0.06 0.06 -0.16 0.05 0.05 -0.10 0.00 2 6 -0.03 -0.08 0.03 -0.13 -0.08 -0.14 0.13 0.04 0.01 3 6 -0.08 -0.02 0.05 -0.11 0.21 0.03 0.02 0.10 -0.02 4 6 0.12 -0.01 -0.02 0.11 0.01 0.01 -0.10 -0.05 -0.03 5 6 -0.05 0.01 -0.02 0.02 0.01 0.03 -0.10 0.01 -0.02 6 6 -0.05 0.00 0.03 -0.00 0.00 -0.02 -0.05 0.01 0.00 7 6 0.04 -0.07 -0.01 0.01 0.03 -0.01 0.08 -0.06 -0.01 8 1 0.40 0.16 0.10 -0.11 -0.05 0.01 0.44 0.16 0.12 9 1 -0.25 0.08 0.00 0.18 0.02 0.07 -0.16 0.10 0.03 10 1 -0.10 0.17 -0.04 -0.03 -0.09 0.03 -0.11 0.14 -0.03 11 1 -0.19 0.27 0.04 -0.01 -0.24 0.02 -0.18 0.29 -0.01 12 1 -0.15 -0.06 0.01 0.02 0.15 0.04 -0.13 0.02 -0.01 13 1 0.08 0.14 0.04 0.19 0.08 0.08 -0.00 -0.05 0.02 14 1 0.17 -0.17 0.06 0.27 -0.20 0.08 -0.10 -0.08 -0.01 15 1 0.01 -0.18 -0.19 -0.06 0.38 0.20 -0.13 0.19 0.16 16 1 -0.05 0.29 0.03 0.00 0.12 0.10 0.10 -0.13 0.05 17 1 0.14 0.15 0.07 -0.08 -0.01 -0.13 -0.24 -0.05 -0.09 18 1 0.04 -0.36 -0.18 -0.10 -0.24 -0.20 0.13 0.09 0.38 19 1 0.04 0.16 -0.04 0.01 -0.01 0.06 -0.04 0.16 0.01 20 1 0.06 0.07 0.04 0.22 -0.26 0.29 0.01 -0.22 0.21 16 17 18 A A A Frequencies -- 923.0620 955.9548 1004.3768 Red. masses -- 1.4021 1.6618 1.7405 Frc consts -- 0.7039 0.8947 1.0345 IR Inten -- 21.0251 15.2963 50.0781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.06 -0.05 0.08 -0.03 0.06 0.09 0.08 2 6 -0.01 0.03 0.00 0.12 -0.04 0.05 -0.04 -0.02 -0.07 3 6 0.05 -0.07 0.06 -0.08 0.02 -0.04 0.08 -0.00 0.05 4 6 -0.04 -0.01 -0.04 0.06 0.01 0.04 -0.08 -0.01 0.01 5 6 0.04 0.03 0.06 -0.06 -0.03 0.02 -0.06 -0.08 -0.07 6 6 -0.03 0.01 -0.03 -0.04 -0.00 -0.04 -0.07 0.02 0.00 7 6 0.05 0.02 -0.04 0.07 0.06 -0.04 0.07 -0.01 -0.00 8 1 0.04 -0.02 0.12 -0.10 -0.08 0.06 0.09 0.01 0.04 9 1 0.30 0.10 0.19 0.41 0.07 0.16 0.08 0.05 0.06 10 1 -0.22 -0.12 0.05 -0.07 -0.15 0.05 0.03 0.03 -0.00 11 1 -0.19 -0.26 0.05 -0.05 -0.41 0.02 -0.04 -0.26 0.03 12 1 -0.07 0.30 0.12 -0.16 -0.00 0.05 -0.26 0.23 0.01 13 1 -0.04 0.14 0.05 0.08 -0.03 0.02 -0.36 0.09 -0.09 14 1 -0.13 -0.10 0.05 0.23 -0.10 0.03 0.16 -0.17 0.01 15 1 0.18 -0.24 -0.22 -0.27 -0.01 0.02 0.46 0.14 0.05 16 1 -0.02 0.28 -0.02 -0.08 -0.17 -0.01 -0.19 -0.00 -0.09 17 1 -0.07 0.32 -0.03 -0.08 -0.20 0.01 0.03 -0.23 -0.04 18 1 -0.03 0.09 -0.01 0.17 -0.19 0.30 -0.05 0.04 -0.03 19 1 -0.17 0.20 -0.07 -0.16 -0.01 -0.11 0.20 -0.17 0.08 20 1 -0.06 -0.19 0.18 -0.15 0.14 -0.18 0.24 0.21 -0.07 19 20 21 A A A Frequencies -- 1024.1044 1051.3016 1067.7775 Red. masses -- 1.7714 1.5694 1.4017 Frc consts -- 1.0946 1.0220 0.9416 IR Inten -- 30.1276 4.1760 4.7449 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.06 0.11 -0.01 -0.02 0.03 0.02 0.07 2 6 0.03 0.13 -0.03 -0.07 0.07 0.05 0.01 0.03 -0.04 3 6 -0.13 -0.09 -0.03 -0.01 -0.04 -0.09 -0.01 -0.03 0.03 4 6 0.11 -0.02 0.02 0.01 0.03 0.06 -0.00 0.02 -0.03 5 6 0.03 0.01 -0.03 -0.06 -0.04 -0.03 -0.09 -0.02 0.01 6 6 -0.01 0.04 0.01 -0.05 0.03 0.02 -0.06 -0.05 -0.05 7 6 -0.01 -0.04 0.03 0.04 -0.00 -0.03 0.06 0.05 0.04 8 1 0.07 0.04 -0.05 0.07 0.01 0.05 -0.08 -0.02 -0.07 9 1 -0.21 -0.02 -0.06 0.11 0.07 0.10 0.11 -0.05 -0.05 10 1 0.07 0.10 -0.03 -0.10 -0.01 0.01 0.29 0.02 0.01 11 1 0.07 -0.09 0.01 -0.09 -0.36 0.09 0.11 0.02 -0.12 12 1 0.02 0.33 -0.01 -0.16 -0.26 -0.01 0.21 -0.38 -0.12 13 1 -0.13 0.18 -0.02 0.15 -0.21 -0.01 0.15 -0.03 0.03 14 1 0.34 -0.22 0.05 -0.04 0.22 -0.03 -0.05 -0.03 0.01 15 1 -0.13 -0.18 -0.15 -0.26 -0.05 0.03 -0.11 -0.21 -0.14 16 1 -0.38 -0.17 -0.15 0.16 -0.15 0.02 0.05 0.14 0.04 17 1 -0.16 0.06 -0.07 0.17 0.14 0.11 -0.14 0.29 -0.08 18 1 -0.04 0.43 0.15 -0.12 0.21 -0.25 0.00 0.06 0.07 19 1 0.04 -0.09 0.06 0.38 0.18 0.17 -0.23 -0.12 -0.10 20 1 0.03 -0.03 0.01 -0.01 -0.13 0.15 0.51 0.07 0.18 22 23 24 A A A Frequencies -- 1079.9386 1161.5676 1190.6872 Red. masses -- 1.4414 1.3188 1.7372 Frc consts -- 0.9904 1.0484 1.4511 IR Inten -- 16.4489 2.2751 1.9588 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 -0.04 0.02 -0.06 0.04 -0.03 -0.07 2 6 -0.00 0.03 -0.01 0.02 -0.07 0.01 -0.03 0.01 0.04 3 6 -0.02 -0.02 0.00 0.02 0.05 0.04 0.00 -0.02 -0.01 4 6 0.03 0.01 -0.01 -0.05 -0.00 -0.05 0.00 0.01 -0.02 5 6 -0.05 -0.02 -0.01 0.03 0.06 0.02 0.01 0.05 0.05 6 6 0.08 -0.11 0.04 0.02 0.01 0.04 -0.13 -0.11 -0.06 7 6 -0.03 0.07 -0.07 -0.01 -0.00 -0.01 0.07 0.07 0.10 8 1 -0.19 -0.10 0.14 0.00 -0.01 0.03 -0.08 0.02 -0.09 9 1 0.29 0.03 0.07 0.02 0.02 0.03 0.09 -0.13 -0.10 10 1 -0.20 -0.27 0.06 -0.08 -0.02 0.00 0.53 0.03 0.03 11 1 -0.19 0.65 -0.00 -0.07 -0.09 0.08 -0.39 0.21 -0.04 12 1 -0.34 0.04 0.10 0.13 -0.49 -0.04 0.18 0.06 -0.02 13 1 -0.00 -0.02 -0.02 -0.05 0.08 -0.00 -0.03 0.05 -0.01 14 1 0.05 -0.03 0.00 0.29 -0.36 0.03 0.12 -0.09 0.00 15 1 -0.01 -0.04 -0.03 -0.14 -0.12 -0.08 0.17 0.13 0.08 16 1 -0.14 -0.06 -0.05 -0.12 -0.03 -0.02 -0.16 -0.15 -0.09 17 1 -0.00 -0.03 -0.01 0.08 -0.27 0.03 0.10 -0.13 0.08 18 1 -0.03 0.15 -0.00 -0.13 0.51 -0.06 -0.03 -0.01 -0.09 19 1 0.12 -0.02 0.06 0.13 0.05 0.04 0.18 0.16 0.05 20 1 0.12 0.01 0.06 0.13 -0.02 0.09 -0.35 -0.11 -0.07 25 26 27 A A A Frequencies -- 1201.9847 1247.0839 1255.9902 Red. masses -- 1.3632 1.2835 1.3230 Frc consts -- 1.1604 1.1760 1.2296 IR Inten -- 4.5254 2.7779 3.1053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 -0.03 0.02 0.00 0.06 0.03 -0.03 0.05 2 6 -0.03 -0.06 0.03 0.01 -0.01 -0.11 -0.03 0.03 0.01 3 6 0.05 0.05 -0.03 0.01 -0.00 0.08 0.05 -0.04 -0.07 4 6 -0.06 -0.00 0.07 -0.04 0.02 -0.01 -0.07 0.05 0.02 5 6 0.04 -0.06 0.02 -0.00 0.01 -0.01 -0.01 0.04 -0.01 6 6 -0.00 -0.01 -0.07 -0.01 0.01 0.01 0.02 -0.00 0.04 7 6 0.00 -0.00 0.04 0.00 -0.00 0.01 -0.01 -0.00 -0.03 8 1 0.02 0.03 -0.06 0.03 0.02 -0.01 0.00 -0.02 0.07 9 1 -0.07 -0.06 -0.07 0.00 -0.01 -0.01 0.02 0.04 0.03 10 1 0.14 0.05 -0.01 0.02 0.01 -0.00 -0.07 -0.06 0.00 11 1 0.05 0.16 -0.11 -0.08 0.01 0.02 0.05 0.06 0.03 12 1 -0.21 0.51 0.14 -0.00 0.08 -0.01 0.15 -0.14 -0.08 13 1 -0.02 -0.19 -0.02 0.45 -0.35 0.08 -0.16 -0.04 -0.08 14 1 0.29 -0.10 -0.02 0.05 -0.06 0.00 0.54 -0.43 0.05 15 1 -0.43 -0.19 -0.08 -0.16 -0.27 -0.17 0.01 0.03 0.03 16 1 0.21 -0.02 0.06 0.06 0.21 0.08 0.17 -0.10 -0.01 17 1 0.06 0.05 0.04 -0.14 -0.05 -0.15 -0.05 0.37 -0.01 18 1 -0.09 0.19 -0.13 0.00 0.03 0.07 0.07 -0.37 -0.02 19 1 -0.15 0.04 -0.11 0.29 -0.09 0.17 -0.13 -0.03 -0.03 20 1 0.19 0.02 0.10 -0.43 0.08 -0.28 -0.19 0.01 -0.10 28 29 30 A A A Frequencies -- 1287.6114 1314.1712 1326.3331 Red. masses -- 1.2336 1.3273 1.3512 Frc consts -- 1.2050 1.3506 1.4005 IR Inten -- 8.9859 10.5284 1.6994 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.00 -0.01 -0.05 0.01 -0.04 0.09 -0.00 -0.01 2 6 -0.02 0.00 0.04 0.00 -0.00 0.03 -0.05 0.04 -0.02 3 6 -0.02 -0.04 0.02 -0.00 -0.00 0.00 0.04 0.03 0.04 4 6 -0.03 0.05 -0.04 -0.02 0.02 0.00 0.03 -0.02 -0.00 5 6 -0.02 -0.01 0.06 0.01 -0.02 -0.09 -0.08 -0.02 0.05 6 6 0.01 0.03 -0.05 -0.03 -0.01 0.10 -0.03 -0.01 0.03 7 6 -0.01 -0.02 -0.01 0.01 0.01 -0.03 0.01 -0.00 -0.05 8 1 0.07 0.04 -0.06 -0.04 -0.06 0.15 0.02 -0.05 0.15 9 1 -0.00 -0.01 0.00 -0.00 0.10 0.07 0.03 0.12 0.10 10 1 -0.07 0.06 -0.03 -0.01 -0.08 0.01 -0.05 -0.06 -0.02 11 1 0.39 0.04 -0.16 -0.16 0.02 0.14 0.48 0.11 -0.13 12 1 -0.17 -0.02 0.11 0.54 0.39 -0.27 0.38 0.14 -0.10 13 1 0.51 -0.27 0.09 0.30 -0.35 0.01 -0.18 0.15 -0.03 14 1 0.12 -0.13 0.00 -0.01 -0.02 0.02 -0.09 0.02 0.02 15 1 0.33 0.17 0.10 0.07 0.05 0.03 -0.24 -0.21 -0.13 16 1 -0.32 -0.15 -0.12 -0.14 -0.11 -0.06 -0.07 -0.01 -0.02 17 1 0.11 -0.06 0.08 0.05 0.01 0.05 0.14 -0.39 0.05 18 1 -0.04 0.07 -0.02 0.01 -0.02 0.01 -0.03 -0.06 -0.06 19 1 -0.19 0.07 -0.12 -0.01 0.02 -0.02 -0.13 0.14 -0.10 20 1 -0.02 -0.04 0.04 0.30 0.01 0.12 -0.22 -0.03 -0.09 31 32 33 A A A Frequencies -- 1329.1606 1352.7206 1361.1097 Red. masses -- 1.3001 1.4077 1.2672 Frc consts -- 1.3533 1.5176 1.3831 IR Inten -- 23.8963 1.6889 3.8063 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.01 0.08 0.02 0.06 -0.06 0.02 -0.04 2 6 0.03 -0.06 0.00 -0.01 -0.13 0.02 0.04 -0.08 -0.00 3 6 -0.10 -0.06 -0.04 0.04 0.07 0.01 -0.01 0.01 -0.02 4 6 0.00 0.02 0.02 0.03 -0.03 -0.01 0.01 -0.01 -0.00 5 6 -0.01 -0.00 -0.02 -0.01 0.00 -0.04 -0.02 -0.01 0.07 6 6 -0.02 -0.02 0.02 0.01 0.00 0.02 -0.05 -0.02 -0.00 7 6 0.00 0.01 -0.02 0.02 0.00 0.00 -0.01 -0.00 -0.03 8 1 -0.01 -0.02 0.08 -0.07 -0.05 0.01 0.06 0.00 0.12 9 1 0.01 0.04 0.03 -0.08 0.04 -0.00 0.08 0.06 0.08 10 1 0.02 -0.05 -0.00 -0.05 0.01 0.01 0.06 -0.04 -0.03 11 1 0.06 0.04 -0.00 -0.16 -0.03 0.07 0.47 0.10 -0.16 12 1 0.12 0.07 -0.06 0.04 -0.02 -0.06 0.13 0.11 0.03 13 1 -0.06 -0.03 -0.04 -0.01 0.06 0.01 -0.06 0.10 0.01 14 1 0.04 -0.04 0.05 -0.17 0.12 -0.02 -0.00 0.03 -0.01 15 1 0.26 0.24 0.16 -0.07 0.01 -0.01 0.08 0.10 0.05 16 1 0.46 0.41 0.21 -0.32 -0.29 -0.14 -0.00 -0.07 -0.01 17 1 0.00 -0.09 -0.01 -0.08 0.50 -0.02 -0.14 0.47 -0.07 18 1 -0.10 0.48 -0.02 -0.12 0.30 -0.09 -0.01 0.12 0.03 19 1 -0.23 0.08 -0.13 -0.33 0.00 -0.16 0.53 -0.05 0.26 20 1 -0.14 0.04 -0.11 -0.30 0.07 -0.21 -0.02 0.00 0.02 34 35 36 A A A Frequencies -- 1382.8151 1433.2308 1458.1525 Red. masses -- 1.1997 1.0590 1.0865 Frc consts -- 1.3516 1.2817 1.3611 IR Inten -- 41.4658 21.1821 15.6935 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 0.00 2 6 -0.00 -0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.01 3 6 0.00 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.01 -0.00 4 6 0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.06 -0.04 0.00 5 6 -0.01 -0.01 -0.02 0.04 0.01 -0.01 -0.01 -0.02 -0.02 6 6 0.01 0.02 0.03 -0.01 0.01 -0.02 0.00 -0.02 0.03 7 6 -0.12 0.00 -0.01 -0.01 0.02 -0.03 0.00 -0.00 0.00 8 1 0.54 0.39 0.03 0.05 -0.09 0.60 -0.03 0.02 -0.16 9 1 0.51 -0.33 -0.05 -0.36 0.16 -0.04 0.11 -0.03 0.02 10 1 0.30 -0.22 -0.03 0.38 -0.43 0.04 -0.12 0.11 -0.01 11 1 -0.03 -0.05 0.05 0.02 -0.08 -0.02 -0.02 0.03 0.03 12 1 0.05 0.01 -0.04 -0.17 -0.09 0.05 0.08 0.06 -0.05 13 1 -0.02 0.01 -0.00 0.11 0.10 0.12 0.23 0.45 0.40 14 1 -0.03 0.02 -0.00 0.09 0.13 -0.12 0.40 0.37 -0.40 15 1 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.06 -0.01 -0.03 16 1 -0.03 -0.03 -0.01 -0.01 -0.01 0.00 0.07 -0.02 0.04 17 1 0.01 0.02 0.00 0.01 -0.03 0.00 0.08 0.00 0.02 18 1 -0.01 0.02 -0.01 0.01 -0.03 0.01 -0.00 0.01 0.07 19 1 -0.08 0.01 -0.04 -0.06 -0.01 -0.02 -0.01 0.06 0.01 20 1 -0.01 0.01 -0.02 0.01 0.00 -0.00 0.02 0.03 -0.04 37 38 39 A A A Frequencies -- 1477.4954 1489.3017 1495.3196 Red. masses -- 1.1353 1.0894 1.0813 Frc consts -- 1.4602 1.4236 1.4245 IR Inten -- 21.3769 5.7945 13.1574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.02 -0.06 0.02 0.01 0.03 -0.01 2 6 0.00 0.01 0.00 0.01 -0.00 0.01 -0.03 -0.01 -0.05 3 6 0.00 0.01 0.00 0.04 -0.04 -0.01 0.03 -0.03 -0.01 4 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.05 0.02 -0.03 0.01 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.00 0.00 0.01 -0.00 -0.00 7 6 -0.06 -0.05 -0.03 0.01 0.00 0.00 -0.01 -0.01 -0.00 8 1 -0.08 -0.08 0.07 0.01 0.01 -0.01 -0.01 -0.01 0.02 9 1 0.22 0.35 0.54 -0.01 -0.03 -0.04 0.01 0.04 0.06 10 1 0.40 0.48 -0.25 -0.04 -0.03 0.02 0.05 0.05 -0.03 11 1 0.01 0.06 -0.01 0.03 0.00 -0.01 -0.04 -0.00 0.01 12 1 -0.15 -0.06 0.03 -0.02 -0.01 0.01 0.01 -0.00 -0.01 13 1 0.01 -0.03 -0.00 0.01 -0.00 0.00 -0.01 0.01 -0.00 14 1 -0.02 0.02 -0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.00 15 1 -0.01 -0.02 -0.02 -0.27 0.13 0.33 -0.25 0.12 0.29 16 1 0.00 -0.02 0.00 -0.23 0.35 -0.18 -0.18 0.33 -0.16 17 1 -0.04 -0.02 -0.01 -0.08 0.02 -0.02 0.48 0.14 0.11 18 1 0.00 -0.02 -0.04 0.01 -0.02 -0.07 -0.01 0.04 0.50 19 1 -0.08 0.05 -0.01 -0.01 0.51 0.15 0.02 -0.26 -0.07 20 1 0.04 0.03 -0.06 0.25 0.25 -0.40 -0.13 -0.12 0.19 40 41 42 A A A Frequencies -- 1506.5856 1559.1280 2998.2900 Red. masses -- 1.1069 2.7279 1.0551 Frc consts -- 1.4803 3.9070 5.5883 IR Inten -- 1.3248 41.4370 28.6591 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.01 0.01 -0.02 0.00 -0.00 -0.00 2 6 -0.04 -0.01 -0.04 0.00 -0.01 0.00 -0.00 -0.00 -0.00 3 6 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 4 6 0.01 0.01 0.00 -0.00 0.02 -0.01 -0.00 -0.00 0.00 5 6 0.02 0.01 0.00 -0.21 -0.09 0.13 -0.00 0.00 0.00 6 6 -0.01 -0.00 -0.00 0.25 0.07 -0.13 0.00 -0.00 0.00 7 6 0.01 0.00 0.00 -0.07 -0.03 0.01 0.05 -0.04 -0.01 8 1 -0.00 0.00 -0.00 -0.06 -0.07 0.15 -0.50 0.77 0.18 9 1 -0.01 -0.02 -0.03 -0.19 0.15 0.14 -0.06 -0.17 0.14 10 1 -0.01 -0.02 0.01 0.29 0.10 -0.09 -0.03 -0.07 -0.23 11 1 0.02 0.01 -0.01 -0.52 -0.17 0.11 -0.00 0.00 -0.01 12 1 -0.05 -0.02 0.02 0.40 0.18 -0.06 0.00 -0.00 0.00 13 1 -0.04 -0.08 -0.06 -0.00 0.08 -0.00 0.03 0.03 -0.06 14 1 -0.07 -0.04 0.07 0.06 -0.07 0.02 -0.00 0.00 0.01 15 1 0.20 -0.10 -0.27 0.09 0.02 -0.01 0.00 -0.00 0.00 16 1 0.18 -0.29 0.14 0.02 -0.02 0.02 -0.00 0.00 0.00 17 1 0.46 0.12 0.11 0.01 0.03 0.00 -0.00 -0.00 0.00 18 1 -0.02 0.04 0.47 -0.01 0.03 0.01 0.00 0.00 -0.00 19 1 -0.01 0.35 0.10 0.19 0.17 0.11 0.00 0.00 -0.00 20 1 0.17 0.15 -0.27 0.04 0.05 -0.08 -0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3021.2887 3043.2355 3054.3244 Red. masses -- 1.0702 1.0695 1.0611 Frc consts -- 5.7555 5.8358 5.8322 IR Inten -- 9.1368 20.7074 27.6650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.01 -0.07 -0.01 -0.00 -0.02 3 6 -0.00 -0.00 0.01 -0.01 0.01 0.02 0.04 -0.04 -0.04 4 6 0.04 0.04 -0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 7 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.04 0.06 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 13 1 -0.43 -0.40 0.77 0.02 0.02 -0.04 -0.03 -0.03 0.06 14 1 -0.04 -0.06 -0.14 0.01 0.01 0.02 -0.01 -0.02 -0.04 15 1 -0.02 0.03 -0.02 0.01 -0.04 0.03 -0.13 0.35 -0.30 16 1 0.06 -0.01 -0.11 0.13 -0.02 -0.25 -0.37 0.07 0.72 17 1 -0.01 0.00 0.02 -0.26 0.02 0.86 -0.07 0.01 0.22 18 1 -0.01 -0.00 0.00 0.28 0.07 -0.03 0.18 0.04 -0.01 19 1 -0.00 0.00 0.00 0.03 0.02 -0.06 0.04 0.02 -0.07 20 1 -0.00 -0.01 -0.00 0.01 -0.06 -0.03 -0.01 0.02 0.02 46 47 48 A A A Frequencies -- 3066.6919 3087.8041 3100.2988 Red. masses -- 1.0605 1.0744 1.0973 Frc consts -- 5.8762 6.0354 6.2144 IR Inten -- 21.4683 3.1935 19.1096 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 -0.02 0.00 0.00 -0.00 0.02 -0.03 -0.04 2 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.02 0.02 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 4 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.00 -0.02 -0.08 -0.00 0.00 0.00 -0.00 8 1 -0.00 0.00 0.00 -0.17 0.24 0.06 0.00 -0.00 -0.00 9 1 -0.00 -0.00 0.00 0.27 0.55 -0.52 -0.00 -0.01 0.00 10 1 -0.00 -0.00 -0.00 0.09 0.12 0.49 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.01 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 12 1 -0.01 0.00 -0.03 0.00 -0.00 0.00 -0.01 0.00 -0.02 13 1 -0.00 -0.00 0.00 0.01 0.01 -0.02 -0.01 -0.01 0.02 14 1 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.00 0.01 -0.01 0.00 -0.01 0.00 0.05 -0.13 0.10 16 1 -0.03 0.01 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.02 17 1 0.00 -0.00 -0.02 0.00 -0.00 -0.00 0.05 -0.01 -0.20 18 1 0.13 0.03 -0.01 0.01 0.00 -0.00 0.79 0.20 -0.04 19 1 -0.33 -0.14 0.62 -0.00 -0.00 0.00 -0.12 -0.06 0.23 20 1 0.14 -0.58 -0.33 0.00 -0.00 -0.00 -0.09 0.38 0.20 49 50 51 A A A Frequencies -- 3108.4128 3113.0072 3145.7750 Red. masses -- 1.1033 1.1055 1.1004 Frc consts -- 6.2810 6.3123 6.4160 IR Inten -- 15.9563 34.7367 1.7309 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.05 -0.02 0.02 0.04 0.00 0.00 -0.00 2 6 0.02 0.01 -0.01 -0.03 -0.01 0.02 0.00 -0.00 0.00 3 6 0.00 -0.03 0.05 0.00 -0.04 0.06 -0.00 -0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 0.01 0.03 5 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.03 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 0.03 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.07 8 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.05 -0.01 9 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.14 -0.30 0.27 10 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.11 0.17 0.60 11 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.10 -0.05 -0.37 12 1 -0.02 0.00 -0.07 0.01 -0.00 0.03 0.13 -0.02 0.36 13 1 0.03 0.02 -0.04 0.03 0.03 -0.05 0.03 0.03 -0.04 14 1 0.02 0.03 0.06 0.02 0.03 0.06 -0.10 -0.15 -0.25 15 1 -0.17 0.44 -0.36 -0.18 0.46 -0.37 -0.01 0.02 -0.02 16 1 0.12 -0.03 -0.23 0.18 -0.04 -0.33 0.01 -0.00 -0.03 17 1 -0.02 0.00 0.10 0.07 -0.01 -0.26 0.00 -0.00 -0.00 18 1 -0.27 -0.07 0.01 0.35 0.09 -0.02 -0.00 -0.00 0.00 19 1 -0.23 -0.11 0.44 0.17 0.08 -0.33 -0.02 -0.01 0.03 20 1 -0.09 0.40 0.21 0.07 -0.29 -0.15 -0.00 0.01 0.00 52 53 54 A A A Frequencies -- 3150.5534 3158.8345 3172.4498 Red. masses -- 1.0959 1.0928 1.0899 Frc consts -- 6.4089 6.4248 6.4627 IR Inten -- 0.8642 1.0512 1.9842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.02 -0.05 -0.02 -0.02 -0.05 -0.00 -0.00 -0.01 5 6 0.01 -0.00 0.04 -0.02 0.00 -0.05 -0.01 0.00 -0.03 6 6 0.00 0.00 0.00 0.01 0.00 0.03 -0.02 -0.01 -0.07 7 6 0.00 0.00 -0.05 -0.00 -0.00 0.02 0.00 0.00 -0.03 8 1 -0.02 0.04 -0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 9 1 -0.10 -0.20 0.18 0.04 0.08 -0.07 -0.05 -0.10 0.09 10 1 0.07 0.11 0.41 -0.03 -0.05 -0.17 0.05 0.07 0.23 11 1 -0.00 -0.01 -0.03 -0.09 -0.05 -0.31 0.23 0.12 0.82 12 1 -0.18 0.03 -0.50 0.21 -0.03 0.59 0.13 -0.02 0.38 13 1 -0.05 -0.05 0.07 -0.04 -0.04 0.06 -0.02 -0.02 0.04 14 1 0.21 0.31 0.53 0.21 0.31 0.53 0.04 0.06 0.11 15 1 0.01 -0.03 0.03 0.01 -0.02 0.01 0.00 -0.00 0.00 16 1 -0.03 0.01 0.05 -0.02 0.01 0.04 -0.00 0.00 0.01 17 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 18 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.00 19 1 0.02 0.01 -0.04 -0.02 -0.01 0.04 -0.01 -0.01 0.02 20 1 0.00 -0.02 -0.01 -0.00 0.01 0.00 -0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 354.120548 952.343183 1122.076277 X 0.999968 0.008040 0.000188 Y -0.008041 0.999963 0.003189 Z -0.000162 -0.003190 0.999995 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24459 0.09095 0.07719 Rotational constants (GHZ): 5.09640 1.89505 1.60839 Zero-point vibrational energy 483409.5 (Joules/Mol) 115.53764 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.37 210.06 283.65 321.36 419.01 (Kelvin) 461.74 618.36 686.33 829.13 948.23 1140.03 1177.28 1242.41 1289.34 1294.37 1328.08 1375.41 1445.07 1473.46 1512.59 1536.29 1553.79 1671.24 1713.13 1729.39 1794.28 1807.09 1852.59 1890.80 1908.30 1912.37 1946.26 1958.33 1989.56 2062.10 2097.96 2125.79 2142.77 2151.43 2167.64 2243.24 4313.87 4346.96 4378.54 4394.49 4412.29 4442.66 4460.64 4472.31 4478.92 4526.07 4532.94 4544.86 4564.45 Zero-point correction= 0.184121 (Hartree/Particle) Thermal correction to Energy= 0.191897 Thermal correction to Enthalpy= 0.192841 Thermal correction to Gibbs Free Energy= 0.152394 Sum of electronic and zero-point Energies= -274.250747 Sum of electronic and thermal Energies= -274.242971 Sum of electronic and thermal Enthalpies= -274.242027 Sum of electronic and thermal Free Energies= -274.282474 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.417 29.370 85.128 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.428 Vibrational 118.640 23.408 18.069 Vibration 1 0.598 1.968 4.121 Vibration 2 0.617 1.907 2.724 Vibration 3 0.637 1.844 2.160 Vibration 4 0.649 1.805 1.932 Vibration 5 0.687 1.690 1.467 Vibration 6 0.706 1.633 1.305 Vibration 7 0.791 1.405 0.859 Vibration 8 0.834 1.301 0.718 Vibration 9 0.933 1.083 0.492 Q Log10(Q) Ln(Q) Total Bot 0.801151D-70 -70.096286 -161.402663 Total V=0 0.392100D+15 14.593397 33.602538 Vib (Bot) 0.967366D-83 -83.014409 -191.147741 Vib (Bot) 1 0.289823D+01 0.462133 1.064100 Vib (Bot) 2 0.139042D+01 0.143146 0.329607 Vib (Bot) 3 0.101248D+01 0.005388 0.012407 Vib (Bot) 4 0.884343D+00 -0.053379 -0.122910 Vib (Bot) 5 0.656205D+00 -0.182960 -0.421282 Vib (Bot) 6 0.585430D+00 -0.232525 -0.535409 Vib (Bot) 7 0.405480D+00 -0.392030 -0.902683 Vib (Bot) 8 0.351500D+00 -0.454075 -1.045547 Vib (Bot) 9 0.265411D+00 -0.576081 -1.326476 Vib (V=0) 0.473449D+02 1.675273 3.857459 Vib (V=0) 1 0.344104D+01 0.536690 1.235775 Vib (V=0) 2 0.197759D+01 0.296136 0.681879 Vib (V=0) 3 0.162921D+01 0.211978 0.488098 Vib (V=0) 4 0.151590D+01 0.180672 0.416012 Vib (V=0) 5 0.132499D+01 0.122212 0.281403 Vib (V=0) 6 0.126989D+01 0.103766 0.238929 Vib (V=0) 7 0.114375D+01 0.058331 0.134312 Vib (V=0) 8 0.111119D+01 0.045788 0.105431 Vib (V=0) 9 0.106608D+01 0.027788 0.063985 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.220206D+06 5.342829 12.302319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000008 0.000031424 -0.000044544 2 6 0.000021907 -0.000009471 0.000037260 3 6 -0.000020537 0.000013777 -0.000014988 4 6 0.000048530 0.000075995 0.000029959 5 6 0.000003295 -0.000013009 -0.000024729 6 6 -0.000023094 -0.000024004 -0.000009596 7 6 -0.000004413 -0.000006980 0.000016363 8 1 0.000003663 -0.000035279 -0.000005872 9 1 -0.000001159 -0.000012176 -0.000009047 10 1 -0.000000536 -0.000017899 0.000001653 11 1 0.000004475 -0.000014768 -0.000000954 12 1 -0.000005821 -0.000008699 0.000009680 13 1 -0.000001719 -0.000007612 0.000007351 14 1 -0.000009225 -0.000002059 0.000001323 15 1 -0.000009135 0.000021899 -0.000005893 16 1 0.000004719 0.000022193 0.000012659 17 1 -0.000008677 0.000003684 -0.000005423 18 1 0.000003577 0.000028092 -0.000007128 19 1 0.000002765 -0.000008405 0.000000147 20 1 -0.000008624 -0.000036703 0.000011780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075995 RMS 0.000019791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057270 RMS 0.000009328 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 --- 0.00070 0.00287 0.00340 0.00806 0.01311 Eigenvalues --- 0.01564 0.02173 0.02443 0.03310 0.03619 Eigenvalues --- 0.03916 0.04023 0.04059 0.04208 0.04694 Eigenvalues --- 0.04786 0.04999 0.05394 0.05773 0.06052 Eigenvalues --- 0.06253 0.06503 0.06739 0.07992 0.08620 Eigenvalues --- 0.09396 0.09694 0.11613 0.12427 0.12825 Eigenvalues --- 0.13719 0.14871 0.16942 0.18259 0.21717 Eigenvalues --- 0.23171 0.25332 0.26409 0.28407 0.31704 Eigenvalues --- 0.32621 0.32935 0.33116 0.33256 0.33465 Eigenvalues --- 0.34106 0.34154 0.34306 0.34361 0.34952 Eigenvalues --- 0.35061 0.35193 0.35447 0.44230 Angle between quadratic step and forces= 58.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029558 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89816 0.00004 0.00000 0.00008 0.00008 2.89825 R2 2.89051 -0.00000 0.00000 -0.00008 -0.00008 2.89042 R3 2.06045 0.00000 0.00000 0.00003 0.00003 2.06048 R4 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R5 2.89132 -0.00002 0.00000 -0.00009 -0.00009 2.89123 R6 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R7 2.05936 -0.00001 0.00000 -0.00002 -0.00002 2.05934 R8 2.90180 0.00001 0.00000 -0.00005 -0.00005 2.90175 R9 2.05925 -0.00000 0.00000 0.00001 0.00001 2.05926 R10 2.06359 0.00000 0.00000 0.00000 0.00000 2.06359 R11 3.21768 0.00006 0.00000 0.00107 0.00107 3.21875 R12 2.07226 -0.00002 0.00000 -0.00014 -0.00014 2.07213 R13 2.05165 0.00000 0.00000 -0.00001 -0.00001 2.05164 R14 2.65052 -0.00003 0.00000 -0.00020 -0.00020 2.65031 R15 2.04981 0.00000 0.00000 0.00000 0.00000 2.04982 R16 2.77578 -0.00000 0.00000 0.00003 0.00003 2.77581 R17 2.05402 -0.00001 0.00000 -0.00002 -0.00002 2.05400 R18 2.08004 0.00000 0.00000 0.00000 0.00000 2.08004 R19 2.06075 0.00000 0.00000 -0.00001 -0.00001 2.06074 R20 2.05589 0.00000 0.00000 0.00002 0.00002 2.05591 A1 1.85739 0.00000 0.00000 0.00009 0.00009 1.85748 A2 1.92839 0.00000 0.00000 -0.00000 -0.00000 1.92839 A3 1.97702 0.00001 0.00000 0.00015 0.00015 1.97717 A4 1.88426 -0.00001 0.00000 -0.00017 -0.00017 1.88409 A5 1.93699 0.00001 0.00000 0.00013 0.00013 1.93712 A6 1.87830 -0.00001 0.00000 -0.00021 -0.00021 1.87808 A7 1.81411 0.00001 0.00000 0.00011 0.00011 1.81423 A8 1.93404 0.00000 0.00000 -0.00004 -0.00004 1.93400 A9 1.95943 0.00000 0.00000 0.00009 0.00009 1.95953 A10 1.92237 0.00000 0.00000 -0.00003 -0.00003 1.92234 A11 1.96298 -0.00000 0.00000 0.00002 0.00002 1.96301 A12 1.87181 -0.00001 0.00000 -0.00015 -0.00015 1.87166 A13 1.85727 0.00001 0.00000 0.00018 0.00018 1.85746 A14 1.97634 -0.00000 0.00000 -0.00016 -0.00016 1.97618 A15 1.92182 -0.00000 0.00000 0.00007 0.00007 1.92188 A16 1.92828 -0.00000 0.00000 -0.00004 -0.00004 1.92823 A17 1.88594 -0.00000 0.00000 0.00004 0.00004 1.88597 A18 1.89232 -0.00000 0.00000 -0.00007 -0.00007 1.89225 A19 1.76942 -0.00001 0.00000 -0.00022 -0.00022 1.76920 A20 1.92098 0.00000 0.00000 0.00033 0.00033 1.92130 A21 2.06319 -0.00000 0.00000 -0.00009 -0.00009 2.06309 A22 2.02877 0.00001 0.00000 0.00024 0.00024 2.02901 A23 1.82190 -0.00001 0.00000 -0.00056 -0.00056 1.82134 A24 1.86458 0.00000 0.00000 0.00025 0.00025 1.86483 A25 1.83409 -0.00001 0.00000 -0.00009 -0.00009 1.83400 A26 2.11161 0.00001 0.00000 0.00023 0.00023 2.11184 A27 2.04113 -0.00000 0.00000 -0.00008 -0.00008 2.04105 A28 1.44318 0.00001 0.00000 -0.00013 -0.00013 1.44304 A29 1.87760 0.00001 0.00000 -0.00016 -0.00016 1.87744 A30 2.01606 -0.00000 0.00000 0.00006 0.00006 2.01612 A31 2.18552 -0.00002 0.00000 -0.00014 -0.00014 2.18538 A32 2.05676 0.00001 0.00000 0.00005 0.00005 2.05681 A33 2.04020 0.00001 0.00000 0.00009 0.00009 2.04028 A34 1.82465 0.00001 0.00000 0.00011 0.00011 1.82476 A35 1.95799 0.00000 0.00000 0.00006 0.00006 1.95805 A36 1.97862 -0.00000 0.00000 -0.00006 -0.00006 1.97857 A37 1.85064 -0.00000 0.00000 0.00009 0.00009 1.85073 A38 1.89176 -0.00001 0.00000 -0.00021 -0.00021 1.89155 A39 1.94984 0.00000 0.00000 0.00001 0.00001 1.94985 D1 -0.63065 0.00000 0.00000 0.00014 0.00014 -0.63051 D2 1.43393 0.00001 0.00000 0.00015 0.00015 1.43407 D3 -2.75673 0.00000 0.00000 -0.00001 -0.00001 -2.75674 D4 1.41060 -0.00000 0.00000 -0.00001 -0.00001 1.41060 D5 -2.80801 -0.00000 0.00000 0.00000 0.00000 -2.80801 D6 -0.71548 -0.00001 0.00000 -0.00016 -0.00016 -0.71564 D7 -2.76373 -0.00001 0.00000 -0.00018 -0.00018 -2.76391 D8 -0.69916 -0.00001 0.00000 -0.00017 -0.00017 -0.69933 D9 1.39337 -0.00001 0.00000 -0.00033 -0.00033 1.39305 D10 0.29335 -0.00001 0.00000 -0.00018 -0.00018 0.29317 D11 -1.28556 -0.00001 0.00000 -0.00003 -0.00003 -1.28559 D12 2.37386 -0.00001 0.00000 -0.00049 -0.00049 2.37337 D13 -1.77710 -0.00001 0.00000 -0.00014 -0.00014 -1.77724 D14 2.92717 -0.00001 0.00000 0.00001 0.00001 2.92718 D15 0.30341 -0.00000 0.00000 -0.00046 -0.00046 0.30295 D16 2.45156 0.00001 0.00000 0.00014 0.00014 2.45170 D17 0.87265 0.00000 0.00000 0.00029 0.00029 0.87294 D18 -1.75111 0.00001 0.00000 -0.00017 -0.00017 -1.75129 D19 0.74091 -0.00000 0.00000 -0.00000 -0.00000 0.74090 D20 2.86261 0.00000 0.00000 -0.00003 -0.00003 2.86258 D21 -1.29887 -0.00000 0.00000 -0.00018 -0.00018 -1.29905 D22 -1.33168 -0.00000 0.00000 -0.00001 -0.00001 -1.33169 D23 0.79002 -0.00000 0.00000 -0.00003 -0.00003 0.78998 D24 2.91173 -0.00001 0.00000 -0.00019 -0.00019 2.91154 D25 2.86463 0.00001 0.00000 0.00019 0.00019 2.86482 D26 -1.29686 0.00001 0.00000 0.00017 0.00017 -1.29669 D27 0.82485 0.00000 0.00000 0.00001 0.00001 0.82487 D28 -0.52886 -0.00000 0.00000 -0.00000 -0.00000 -0.52887 D29 1.62868 0.00001 0.00000 0.00031 0.00031 1.62899 D30 -2.50638 0.00001 0.00000 0.00087 0.00087 -2.50552 D31 -2.68091 -0.00000 0.00000 0.00010 0.00010 -2.68081 D32 -0.52337 0.00001 0.00000 0.00042 0.00042 -0.52296 D33 1.62475 0.00001 0.00000 0.00097 0.00097 1.62572 D34 1.53470 -0.00000 0.00000 0.00019 0.00019 1.53489 D35 -2.59094 0.00001 0.00000 0.00050 0.00050 -2.59043 D36 -0.44281 0.00001 0.00000 0.00106 0.00106 -0.44176 D37 0.14167 0.00000 0.00000 0.00008 0.00008 0.14176 D38 2.23953 0.00001 0.00000 0.00029 0.00029 2.23982 D39 -2.04509 0.00001 0.00000 0.00032 0.00032 -2.04477 D40 -1.94049 -0.00000 0.00000 -0.00029 -0.00029 -1.94078 D41 0.15736 0.00000 0.00000 -0.00008 -0.00008 0.15728 D42 2.15593 0.00000 0.00000 -0.00005 -0.00005 2.15588 D43 2.29418 -0.00000 0.00000 -0.00034 -0.00034 2.29384 D44 -1.89115 0.00000 0.00000 -0.00013 -0.00013 -1.89128 D45 0.10742 0.00000 0.00000 -0.00011 -0.00011 0.10731 D46 -2.82412 0.00000 0.00000 -0.00015 -0.00015 -2.82427 D47 0.27548 0.00001 0.00000 -0.00007 -0.00007 0.27542 D48 1.65720 0.00001 0.00000 0.00003 0.00003 1.65723 D49 -1.52638 0.00001 0.00000 0.00011 0.00011 -1.52627 D50 -0.19338 -0.00001 0.00000 0.00027 0.00027 -0.19311 D51 2.90623 -0.00000 0.00000 0.00035 0.00035 2.90658 D52 1.86488 -0.00001 0.00000 -0.00068 -0.00068 1.86419 D53 -2.42072 -0.00000 0.00000 -0.00049 -0.00049 -2.42121 D54 -0.19197 0.00000 0.00000 -0.00047 -0.00047 -0.19244 D55 -1.23509 -0.00001 0.00000 -0.00077 -0.00077 -1.23585 D56 0.76250 -0.00000 0.00000 -0.00057 -0.00057 0.76193 D57 2.99125 0.00000 0.00000 -0.00055 -0.00055 2.99070 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001452 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-8.128731D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5296 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.53 -DE/DX = 0.0 ! ! R6 R(2,17) 1.093 -DE/DX = 0.0 ! ! R7 R(2,18) 1.0898 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5356 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0897 -DE/DX = 0.0 ! ! R10 R(3,16) 1.092 -DE/DX = 0.0 ! ! R11 R(4,5) 1.7027 -DE/DX = 0.0001 ! ! R12 R(4,13) 1.0966 -DE/DX = 0.0 ! ! R13 R(4,14) 1.0857 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4026 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0847 -DE/DX = 0.0 ! ! R16 R(6,7) 1.4689 -DE/DX = 0.0 ! ! R17 R(6,11) 1.0869 -DE/DX = 0.0 ! ! R18 R(7,8) 1.1007 -DE/DX = 0.0 ! ! R19 R(7,9) 1.0905 -DE/DX = 0.0 ! ! R20 R(7,10) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4204 -DE/DX = 0.0 ! ! A2 A(2,1,19) 110.4887 -DE/DX = 0.0 ! ! A3 A(2,1,20) 113.2748 -DE/DX = 0.0 ! ! A4 A(5,1,19) 107.9599 -DE/DX = 0.0 ! ! A5 A(5,1,20) 110.9812 -DE/DX = 0.0 ! ! A6 A(19,1,20) 107.6184 -DE/DX = 0.0 ! ! A7 A(1,2,3) 103.941 -DE/DX = 0.0 ! ! A8 A(1,2,17) 110.8121 -DE/DX = 0.0 ! ! A9 A(1,2,18) 112.2673 -DE/DX = 0.0 ! ! A10 A(3,2,17) 110.1439 -DE/DX = 0.0 ! ! A11 A(3,2,18) 112.4706 -DE/DX = 0.0 ! ! A12 A(17,2,18) 107.2468 -DE/DX = 0.0 ! ! A13 A(2,3,4) 106.414 -DE/DX = 0.0 ! ! A14 A(2,3,15) 113.2361 -DE/DX = 0.0 ! ! A15 A(2,3,16) 110.1121 -DE/DX = 0.0 ! ! A16 A(4,3,15) 110.482 -DE/DX = 0.0 ! ! A17 A(4,3,16) 108.0563 -DE/DX = 0.0 ! ! A18 A(15,3,16) 108.4222 -DE/DX = 0.0 ! ! A19 A(3,4,5) 101.3802 -DE/DX = 0.0 ! ! A20 A(3,4,13) 110.064 -DE/DX = 0.0 ! ! A21 A(3,4,14) 118.2119 -DE/DX = 0.0 ! ! A22 A(5,4,13) 116.2402 -DE/DX = 0.0 ! ! A23 A(5,4,14) 104.3872 -DE/DX = 0.0 ! ! A24 A(13,4,14) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,5,4) 105.0855 -DE/DX = 0.0 ! ! A26 A(1,5,6) 120.9864 -DE/DX = 0.0 ! ! A27 A(1,5,12) 116.9483 -DE/DX = 0.0 ! ! A28 A(4,5,6) 82.6879 -DE/DX = 0.0 ! ! A29 A(4,5,12) 107.5784 -DE/DX = 0.0 ! ! A30 A(6,5,12) 115.5117 -DE/DX = 0.0 ! ! A31 A(5,6,7) 125.2209 -DE/DX = 0.0 ! ! A32 A(5,6,11) 117.8434 -DE/DX = 0.0 ! ! A33 A(7,6,11) 116.8948 -DE/DX = 0.0 ! ! A34 A(6,7,8) 104.5445 -DE/DX = 0.0 ! ! A35 A(6,7,9) 112.1844 -DE/DX = 0.0 ! ! A36 A(6,7,10) 113.3668 -DE/DX = 0.0 ! ! A37 A(8,7,9) 106.0337 -DE/DX = 0.0 ! ! A38 A(8,7,10) 108.3898 -DE/DX = 0.0 ! ! A39 A(9,7,10) 111.7176 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -36.1334 -DE/DX = 0.0 ! ! D2 D(5,1,2,17) 82.1579 -DE/DX = 0.0 ! ! D3 D(5,1,2,18) -157.9489 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) 80.8215 -DE/DX = 0.0 ! ! D5 D(19,1,2,17) -160.8871 -DE/DX = 0.0 ! ! D6 D(19,1,2,18) -40.994 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) -158.35 -DE/DX = 0.0 ! ! D8 D(20,1,2,17) -40.0587 -DE/DX = 0.0 ! ! D9 D(20,1,2,18) 79.8345 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 16.8079 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) -73.6571 -DE/DX = 0.0 ! ! D12 D(2,1,5,12) 136.0123 -DE/DX = 0.0 ! ! D13 D(19,1,5,4) -101.8204 -DE/DX = 0.0 ! ! D14 D(19,1,5,6) 167.7147 -DE/DX = 0.0 ! ! D15 D(19,1,5,12) 17.3841 -DE/DX = 0.0 ! ! D16 D(20,1,5,4) 140.4642 -DE/DX = 0.0 ! ! D17 D(20,1,5,6) 49.9992 -DE/DX = 0.0 ! ! D18 D(20,1,5,12) -100.3313 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 42.4508 -DE/DX = 0.0 ! ! D20 D(1,2,3,15) 164.0153 -DE/DX = 0.0 ! ! D21 D(1,2,3,16) -74.4197 -DE/DX = 0.0 ! ! D22 D(17,2,3,4) -76.2998 -DE/DX = 0.0 ! ! D23 D(17,2,3,15) 45.2647 -DE/DX = 0.0 ! ! D24 D(17,2,3,16) 166.8298 -DE/DX = 0.0 ! ! D25 D(18,2,3,4) 164.1311 -DE/DX = 0.0 ! ! D26 D(18,2,3,15) -74.3044 -DE/DX = 0.0 ! ! D27 D(18,2,3,16) 47.2607 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -30.3017 -DE/DX = 0.0 ! ! D29 D(2,3,4,13) 93.3165 -DE/DX = 0.0 ! ! D30 D(2,3,4,14) -143.6052 -DE/DX = 0.0 ! ! D31 D(15,3,4,5) -153.6051 -DE/DX = 0.0 ! ! D32 D(15,3,4,13) -29.9869 -DE/DX = 0.0 ! ! D33 D(15,3,4,14) 93.0914 -DE/DX = 0.0 ! ! D34 D(16,3,4,5) 87.9321 -DE/DX = 0.0 ! ! D35 D(16,3,4,13) -148.4498 -DE/DX = 0.0 ! ! D36 D(16,3,4,14) -25.3714 -DE/DX = 0.0 ! ! D37 D(3,4,5,1) 8.1173 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 128.3155 -DE/DX = 0.0 ! ! D39 D(3,4,5,12) -117.1749 -DE/DX = 0.0 ! ! D40 D(13,4,5,1) -111.182 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 9.0163 -DE/DX = 0.0 ! ! D42 D(13,4,5,12) 123.5258 -DE/DX = 0.0 ! ! D43 D(14,4,5,1) 131.4471 -DE/DX = 0.0 ! ! D44 D(14,4,5,6) -108.3547 -DE/DX = 0.0 ! ! D45 D(14,4,5,12) 6.1548 -DE/DX = 0.0 ! ! D46 D(1,5,6,7) -161.8104 -DE/DX = 0.0 ! ! D47 D(1,5,6,11) 15.7839 -DE/DX = 0.0 ! ! D48 D(4,5,6,7) 94.9505 -DE/DX = 0.0 ! ! D49 D(4,5,6,11) -87.4552 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -11.0798 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) 166.5145 -DE/DX = 0.0 ! ! D52 D(5,6,7,8) 106.8496 -DE/DX = 0.0 ! ! D53 D(5,6,7,9) -138.6969 -DE/DX = 0.0 ! ! D54 D(5,6,7,10) -10.9991 -DE/DX = 0.0 ! ! D55 D(11,6,7,8) -70.7653 -DE/DX = 0.0 ! ! D56 D(11,6,7,9) 43.6882 -DE/DX = 0.0 ! ! D57 D(11,6,7,10) 171.386 -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 0.134581D+01 0.342070D+01 0.114102D+02 x 0.884394D+00 0.224790D+01 0.749820D+01 y 0.110641D+00 0.281222D+00 0.938055D+00 z -0.100837D+01 -0.256301D+01 -0.854929D+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 0.100593D+03 0.149063D+02 0.165855D+02 aniso 0.312055D+02 0.462418D+01 0.514509D+01 xx 0.981120D+02 0.145387D+02 0.161765D+02 yx 0.153303D+01 0.227172D+00 0.252763D+00 yy 0.869379D+02 0.128829D+02 0.143341D+02 zx -0.972627D+01 -0.144128D+01 -0.160364D+01 zy -0.107453D+01 -0.159230D+00 -0.177167D+00 zz 0.116729D+03 0.172974D+02 0.192460D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01345548 1.15381862 -0.25898222 6 1.53933791 -0.93014167 -1.54167160 6 4.27153959 -0.29397353 -0.84159958 6 4.24582753 0.45956183 1.96053395 6 1.30195988 1.72566671 2.25053837 6 1.14577454 0.03836221 4.28863679 6 1.68929808 0.67117972 6.93610512 1 -0.17683828 0.72928763 7.85301235 1 2.74645932 -0.81797333 7.89084981 1 2.58357801 2.50774530 7.16844039 1 0.50579194 -1.87497766 3.90318832 1 1.52413390 3.70020069 2.75411865 1 4.65380081 -1.19151964 3.14449326 1 5.50736194 1.95676177 2.57386781 1 5.57555161 -1.85647880 -1.15563912 1 4.92439543 1.33001883 -1.93468589 1 1.02887386 -2.78854688 -0.79852168 1 1.24085993 -0.98404999 -3.57857192 1 0.00957225 2.87292626 -1.39458501 1 -1.98413349 0.63205691 0.04295717 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.134581D+01 0.342070D+01 0.114102D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.134581D+01 0.342070D+01 0.114102D+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 0.100593D+03 0.149063D+02 0.165855D+02 aniso 0.312055D+02 0.462418D+01 0.514509D+01 xx 0.964857D+02 0.142977D+02 0.159083D+02 yx -0.139564D+01 -0.206812D+00 -0.230110D+00 yy 0.869290D+02 0.128815D+02 0.143327D+02 zx -0.786897D+01 -0.116606D+01 -0.129742D+01 zy 0.101800D+01 0.150852D+00 0.167846D+00 zz 0.118364D+03 0.175397D+02 0.195156D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\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) 1-cyclopentylethylium\\1,1\C,-0.0765656285, -0.6192623946,0.0478094707\C,0.0621720011,0.3980802707,1.1870299408\C, 1.4049057388,0.048538239,1.8318951846\C,2.3814083609,-0.2263490096,0.6 791420027\C,1.3297035566,-0.8330249077,-0.5146466269\C,1.9486247477,0. 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KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 1 hours 28 minutes 19.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 23.9 seconds. File lengths (MBytes): RWF= 153 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 15:31:30 2021.