Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557301/Gau-1398.inp" -scrdir="/scratch/webmo-13362/557301/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1399. 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; -------------------------------------------------------- C7H15O(+1) trans (1S,2S) protonated 2-methylcyclohexanol -------------------------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 6 B10 1 A9 2 D8 0 H 5 B11 6 A10 1 D9 0 O 5 B12 6 A11 1 D10 0 H 13 B13 5 A12 6 D11 0 H 13 B14 5 A13 6 D12 0 H 4 B15 3 A14 2 D13 0 H 4 B16 3 A15 2 D14 0 H 3 B17 2 A16 1 D15 0 H 3 B18 2 A17 1 D16 0 H 2 B19 1 A18 6 D17 0 H 2 B20 1 A19 6 D18 0 H 1 B21 2 A20 3 D19 0 H 1 B22 2 A21 3 D20 0 Variables: B1 1.53143 B2 1.53166 B3 1.53246 B4 1.52901 B5 1.53915 B6 1.53106 B7 1.09475 B8 1.09322 B9 1.0905 B10 1.09825 B11 1.10004 B12 1.4404 B13 0.96475 B14 1.05 B15 1.096 B16 1.0954 B17 1.09638 B18 1.09346 B19 1.09646 B20 1.09394 B21 1.0975 B22 1.09411 A1 111.12888 A2 110.81526 A3 111.88958 A4 112.95419 A5 111.10991 A6 110.77425 A7 110.56044 A8 111.64952 A9 108.07148 A10 108.21004 A11 108.03711 A12 108.06824 A13 109.47122 A14 109.7926 A15 110.41681 A16 109.35675 A17 110.62537 A18 109.36755 A19 110.04949 A20 109.24892 A21 110.28549 D1 54.33696 D2 -55.16377 D3 -54.98637 D4 179.16727 D5 -62.37349 D6 56.90561 D7 177.25941 D8 -61.98532 D9 66.03967 D10 -176.57176 D11 62.85484 D12 -177.14516 D13 65.08839 D14 -177.17288 D15 -66.44686 D16 176.49582 D17 65.70655 D18 -177.47494 D19 66.29638 D20 -177.18551 1 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5314 estimate D2E/DX2 ! ! R2 R(1,6) 1.5392 estimate D2E/DX2 ! ! R3 R(1,22) 1.0975 estimate D2E/DX2 ! ! R4 R(1,23) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.5317 estimate D2E/DX2 ! ! R6 R(2,20) 1.0965 estimate D2E/DX2 ! ! R7 R(2,21) 1.0939 estimate D2E/DX2 ! ! R8 R(3,4) 1.5325 estimate D2E/DX2 ! ! R9 R(3,18) 1.0964 estimate D2E/DX2 ! ! R10 R(3,19) 1.0935 estimate D2E/DX2 ! ! R11 R(4,5) 1.529 estimate D2E/DX2 ! ! R12 R(4,16) 1.096 estimate D2E/DX2 ! ! R13 R(4,17) 1.0954 estimate D2E/DX2 ! ! R14 R(5,6) 1.5313 estimate D2E/DX2 ! ! R15 R(5,12) 1.1 estimate D2E/DX2 ! ! R16 R(5,13) 1.4404 estimate D2E/DX2 ! ! R17 R(6,7) 1.5311 estimate D2E/DX2 ! ! R18 R(6,11) 1.0982 estimate D2E/DX2 ! ! R19 R(7,8) 1.0948 estimate D2E/DX2 ! ! R20 R(7,9) 1.0932 estimate D2E/DX2 ! ! R21 R(7,10) 1.0905 estimate D2E/DX2 ! ! R22 R(13,14) 0.9647 estimate D2E/DX2 ! ! R23 R(13,15) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.9542 estimate D2E/DX2 ! ! A2 A(2,1,22) 109.2489 estimate D2E/DX2 ! ! A3 A(2,1,23) 110.2855 estimate D2E/DX2 ! ! A4 A(6,1,22) 108.835 estimate D2E/DX2 ! ! A5 A(6,1,23) 108.9672 estimate D2E/DX2 ! ! A6 A(22,1,23) 106.3246 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.1289 estimate D2E/DX2 ! ! A8 A(1,2,20) 109.3676 estimate D2E/DX2 ! ! A9 A(1,2,21) 110.0495 estimate D2E/DX2 ! ! A10 A(3,2,20) 109.2467 estimate D2E/DX2 ! ! A11 A(3,2,21) 110.3087 estimate D2E/DX2 ! ! A12 A(20,2,21) 106.6275 estimate D2E/DX2 ! ! A13 A(2,3,4) 110.8153 estimate D2E/DX2 ! ! A14 A(2,3,18) 109.3568 estimate D2E/DX2 ! ! A15 A(2,3,19) 110.6254 estimate D2E/DX2 ! ! A16 A(4,3,18) 109.4857 estimate D2E/DX2 ! ! A17 A(4,3,19) 109.905 estimate D2E/DX2 ! ! A18 A(18,3,19) 106.5532 estimate D2E/DX2 ! ! A19 A(3,4,5) 111.8896 estimate D2E/DX2 ! ! A20 A(3,4,16) 109.7926 estimate D2E/DX2 ! ! A21 A(3,4,17) 110.4168 estimate D2E/DX2 ! ! A22 A(5,4,16) 108.2778 estimate D2E/DX2 ! ! A23 A(5,4,17) 109.3225 estimate D2E/DX2 ! ! A24 A(16,4,17) 106.9961 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.0909 estimate D2E/DX2 ! ! A26 A(4,5,12) 108.9646 estimate D2E/DX2 ! ! A27 A(4,5,13) 110.8565 estimate D2E/DX2 ! ! A28 A(6,5,12) 108.21 estimate D2E/DX2 ! ! A29 A(6,5,13) 108.0371 estimate D2E/DX2 ! ! A30 A(12,5,13) 108.5872 estimate D2E/DX2 ! ! A31 A(1,6,5) 109.8715 estimate D2E/DX2 ! ! A32 A(1,6,7) 111.1099 estimate D2E/DX2 ! ! A33 A(1,6,11) 108.0715 estimate D2E/DX2 ! ! A34 A(5,6,7) 112.3346 estimate D2E/DX2 ! ! A35 A(5,6,11) 106.8285 estimate D2E/DX2 ! ! A36 A(7,6,11) 108.4317 estimate D2E/DX2 ! ! A37 A(6,7,8) 110.7742 estimate D2E/DX2 ! ! A38 A(6,7,9) 110.5604 estimate D2E/DX2 ! ! A39 A(6,7,10) 111.6495 estimate D2E/DX2 ! ! A40 A(8,7,9) 107.6726 estimate D2E/DX2 ! ! A41 A(8,7,10) 107.9673 estimate D2E/DX2 ! ! A42 A(9,7,10) 108.0717 estimate D2E/DX2 ! ! A43 A(5,13,14) 108.0682 estimate D2E/DX2 ! ! A44 A(5,13,15) 109.4712 estimate D2E/DX2 ! ! A45 A(14,13,15) 110.1681 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -54.9864 estimate D2E/DX2 ! ! D2 D(6,1,2,20) 65.7065 estimate D2E/DX2 ! ! D3 D(6,1,2,21) -177.4749 estimate D2E/DX2 ! ! D4 D(22,1,2,3) 66.2964 estimate D2E/DX2 ! ! D5 D(22,1,2,20) -173.0107 estimate D2E/DX2 ! ! D6 D(22,1,2,21) -56.1922 estimate D2E/DX2 ! ! D7 D(23,1,2,3) -177.1855 estimate D2E/DX2 ! ! D8 D(23,1,2,20) -56.4926 estimate D2E/DX2 ! ! D9 D(23,1,2,21) 60.3259 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 54.23 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 179.1673 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -61.9853 estimate D2E/DX2 ! ! D13 D(22,1,6,5) -67.2868 estimate D2E/DX2 ! ! D14 D(22,1,6,7) 57.6505 estimate D2E/DX2 ! ! D15 D(22,1,6,11) 176.4979 estimate D2E/DX2 ! ! D16 D(23,1,6,5) 177.1652 estimate D2E/DX2 ! ! D17 D(23,1,6,7) -57.8975 estimate D2E/DX2 ! ! D18 D(23,1,6,11) 60.9499 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 54.337 estimate D2E/DX2 ! ! D20 D(1,2,3,18) -66.4469 estimate D2E/DX2 ! ! D21 D(1,2,3,19) 176.4958 estimate D2E/DX2 ! ! D22 D(20,2,3,4) -66.4272 estimate D2E/DX2 ! ! D23 D(20,2,3,18) 172.789 estimate D2E/DX2 ! ! D24 D(20,2,3,19) 55.7317 estimate D2E/DX2 ! ! D25 D(21,2,3,4) 176.6755 estimate D2E/DX2 ! ! D26 D(21,2,3,18) 55.8917 estimate D2E/DX2 ! ! D27 D(21,2,3,19) -61.1656 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -55.1638 estimate D2E/DX2 ! ! D29 D(2,3,4,16) 65.0884 estimate D2E/DX2 ! ! D30 D(2,3,4,17) -177.1729 estimate D2E/DX2 ! ! D31 D(18,3,4,5) 65.5436 estimate D2E/DX2 ! ! D32 D(18,3,4,16) -174.2042 estimate D2E/DX2 ! ! D33 D(18,3,4,17) -56.4655 estimate D2E/DX2 ! ! D34 D(19,3,4,5) -177.7422 estimate D2E/DX2 ! ! D35 D(19,3,4,16) -57.4901 estimate D2E/DX2 ! ! D36 D(19,3,4,17) 60.2486 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 55.7947 estimate D2E/DX2 ! ! D38 D(3,4,5,12) -63.9471 estimate D2E/DX2 ! ! D39 D(3,4,5,13) 176.6072 estimate D2E/DX2 ! ! D40 D(16,4,5,6) -65.338 estimate D2E/DX2 ! ! D41 D(16,4,5,12) 174.9203 estimate D2E/DX2 ! ! D42 D(16,4,5,13) 55.4745 estimate D2E/DX2 ! ! D43 D(17,4,5,6) 178.4288 estimate D2E/DX2 ! ! D44 D(17,4,5,12) 58.6871 estimate D2E/DX2 ! ! D45 D(17,4,5,13) -60.7586 estimate D2E/DX2 ! ! D46 D(4,5,6,1) -54.1423 estimate D2E/DX2 ! ! D47 D(4,5,6,7) -178.3718 estimate D2E/DX2 ! ! D48 D(4,5,6,11) 62.8531 estimate D2E/DX2 ! ! D49 D(12,5,6,1) 66.0397 estimate D2E/DX2 ! ! D50 D(12,5,6,7) -58.1899 estimate D2E/DX2 ! ! D51 D(12,5,6,11) -176.9649 estimate D2E/DX2 ! ! D52 D(13,5,6,1) -176.5718 estimate D2E/DX2 ! ! D53 D(13,5,6,7) 59.1987 estimate D2E/DX2 ! ! D54 D(13,5,6,11) -59.5764 estimate D2E/DX2 ! ! D55 D(4,5,13,14) -60.328 estimate D2E/DX2 ! ! D56 D(4,5,13,15) 59.672 estimate D2E/DX2 ! ! D57 D(6,5,13,14) 62.8548 estimate D2E/DX2 ! ! D58 D(6,5,13,15) -177.1452 estimate D2E/DX2 ! ! D59 D(12,5,13,14) 180.0 estimate D2E/DX2 ! ! D60 D(12,5,13,15) -60.0 estimate D2E/DX2 ! ! D61 D(1,6,7,8) -62.3735 estimate D2E/DX2 ! ! D62 D(1,6,7,9) 56.9056 estimate D2E/DX2 ! ! D63 D(1,6,7,10) 177.2594 estimate D2E/DX2 ! ! D64 D(5,6,7,8) 61.1669 estimate D2E/DX2 ! ! D65 D(5,6,7,9) -179.554 estimate D2E/DX2 ! ! D66 D(5,6,7,10) -59.2002 estimate D2E/DX2 ! ! D67 D(11,6,7,8) 178.9958 estimate D2E/DX2 ! ! D68 D(11,6,7,9) -61.7251 estimate D2E/DX2 ! ! D69 D(11,6,7,10) 58.6287 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= 138 maximum allowed number of steps= 138. 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 1.531427 3 6 0 1.428688 0.000000 2.083539 4 6 0 2.237685 1.163799 1.500846 5 6 0 2.233562 1.151763 -0.028112 6 6 0 0.813193 1.160772 -0.600261 7 6 0 0.801955 1.108553 -2.130385 8 1 0 1.274569 0.189280 -2.491014 9 1 0 -0.224016 1.124272 -2.507553 10 1 0 1.335400 1.954189 -2.565721 11 1 0 0.348008 2.103202 -0.281559 12 1 0 2.740068 0.240808 -0.379816 13 8 0 2.932626 2.297085 -0.551854 14 1 0 2.482604 3.091077 -0.239126 15 1 0 3.926022 2.286370 -0.211926 16 1 0 1.813392 2.116350 1.838236 17 1 0 3.271654 1.128450 1.860801 18 1 0 1.916649 -0.948228 1.828971 19 1 0 1.419768 0.062550 3.175167 20 1 0 -0.528002 0.889507 1.895043 21 1 0 -0.551977 -0.866812 1.906462 22 1 0 0.416535 -0.948730 -0.361815 23 1 0 -1.025007 0.050391 -0.379324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531427 0.000000 3 C 2.526318 1.531658 0.000000 4 C 2.934996 2.522419 1.532461 0.000000 5 C 2.513195 2.957621 2.536425 1.529011 0.000000 6 C 1.539151 2.559837 2.988145 2.538472 1.531302 7 C 2.531909 3.909078 4.402140 3.905152 2.543800 8 H 2.804551 4.223788 4.581061 4.220454 2.812815 9 H 2.757171 4.198515 5.007349 4.704126 3.491142 10 H 3.490712 4.731677 5.044123 4.239789 2.808922 11 H 2.150312 2.798479 3.344400 2.762304 2.127154 12 H 2.776729 3.349449 2.801040 2.154342 1.100039 13 O 3.765825 4.268133 3.805749 2.445579 1.440402 14 H 3.971808 4.341997 4.007526 2.608043 1.966592 15 H 4.548192 4.866252 4.090638 2.654098 2.045859 16 H 3.338629 2.803830 2.164973 1.095998 2.142482 17 H 3.929338 3.476436 2.172449 1.095403 2.155498 18 H 2.813862 2.158985 1.096380 2.161339 2.821198 19 H 3.478698 2.172910 1.093455 2.164506 3.479892 20 H 2.158980 1.096461 2.157635 2.807072 3.375432 21 H 2.165789 1.093935 2.169275 3.474208 3.946702 22 H 1.097497 2.158229 2.811458 3.353934 2.797323 23 H 1.094105 2.168905 3.476903 3.926815 3.457549 6 7 8 9 10 6 C 0.000000 7 C 1.531056 0.000000 8 H 2.175227 1.094751 0.000000 9 H 2.171381 1.093216 1.766420 0.000000 10 H 2.182944 1.090495 1.767536 1.767463 0.000000 11 H 1.098245 2.147919 3.066481 2.498113 2.492899 12 H 2.146574 2.752046 2.570506 3.754141 3.112387 13 O 2.405317 2.905878 3.309432 3.894181 2.593140 14 H 2.577485 3.214318 3.866623 4.042261 2.832249 15 H 3.332789 3.850653 4.077037 4.882949 3.515967 16 H 2.803533 4.217655 4.769312 4.901136 4.432789 17 H 3.478779 4.693546 4.879414 5.594841 4.901533 18 H 3.400981 4.598848 4.513144 5.261478 5.298604 19 H 3.978427 5.442858 5.669458 6.010207 6.045099 20 H 2.845862 4.245096 4.793441 4.419318 4.950175 21 H 3.501207 4.693756 4.877438 4.853402 5.614327 22 H 2.159674 2.740220 2.562183 3.051530 3.758784 23 H 2.158874 2.742939 3.125152 2.514789 3.738489 11 12 13 14 15 11 H 0.000000 12 H 3.033170 0.000000 13 O 2.605936 2.072427 0.000000 14 H 2.352487 2.865330 0.964749 0.000000 15 H 3.583375 2.370443 1.050000 1.652800 0.000000 16 H 2.577024 3.048958 2.645351 2.390266 2.948775 17 H 3.753339 2.467966 2.702138 2.980637 2.462757 18 H 4.028175 2.640183 4.151216 4.573108 4.320355 19 H 4.154742 3.796429 4.601366 4.686042 4.764355 20 H 2.641598 4.034362 4.465930 4.297131 5.121413 21 H 3.797156 4.158299 5.309993 5.429283 5.872189 22 H 3.053756 2.610389 4.111222 4.539133 4.775441 23 H 2.471591 3.769888 4.554148 4.644218 5.435100 16 17 18 19 20 16 H 0.000000 17 H 1.761529 0.000000 18 H 3.066331 2.479847 0.000000 19 H 2.482019 2.508622 1.755222 0.000000 20 H 2.643955 3.807316 3.059078 2.473133 0.000000 21 H 3.807740 4.313156 2.471184 2.522123 1.756520 22 H 4.023202 4.172098 2.655163 3.813057 3.060175 23 H 4.152381 4.964038 3.811450 4.314103 2.474646 21 22 23 21 H 0.000000 22 H 2.467754 0.000000 23 H 2.507955 1.754022 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.643113 1.490326 0.093074 2 6 0 1.928614 0.757686 -0.301885 3 6 0 1.964606 -0.653559 0.292311 4 6 0 0.705393 -1.438213 -0.091273 5 6 0 -0.571342 -0.699163 0.310758 6 6 0 -0.630729 0.711785 -0.281342 7 6 0 -1.888082 1.471394 0.150156 8 1 0 -1.915108 1.591357 1.237979 9 1 0 -1.904847 2.470009 -0.294375 10 1 0 -2.796799 0.950632 -0.153523 11 1 0 -0.651627 0.597680 -1.373444 12 1 0 -0.604790 -0.613641 1.406957 13 8 0 -1.739795 -1.417182 -0.129610 14 1 0 -1.702894 -1.487816 -1.091062 15 1 0 -1.746814 -2.373605 0.303641 16 1 0 0.683355 -1.597690 -1.175382 17 1 0 0.714223 -2.428034 0.377860 18 1 0 2.035156 -0.586363 1.384353 19 1 0 2.855223 -1.190880 -0.044932 20 1 0 1.988224 0.691351 -1.394713 21 1 0 2.801867 1.329706 0.025094 22 1 0 0.645236 1.666358 1.176360 23 1 0 0.608518 2.476868 -0.378734 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6329152 1.8801893 1.1942628 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 426.3430107774 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.22D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6876588. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 302. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1509 158. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 303. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1319 340. Error on total polarization charges = 0.01122 SCF Done: E(RB3LYP) = -350.918745002 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.30907 -10.27741 -10.20138 -10.19433 -10.18023 Alpha occ. eigenvalues -- -10.17832 -10.17204 -10.16930 -1.20468 -0.86913 Alpha occ. eigenvalues -- -0.79158 -0.77763 -0.70852 -0.69279 -0.66813 Alpha occ. eigenvalues -- -0.61429 -0.58350 -0.56537 -0.52444 -0.48235 Alpha occ. eigenvalues -- -0.46863 -0.46100 -0.43118 -0.42114 -0.40545 Alpha occ. eigenvalues -- -0.39137 -0.37627 -0.37486 -0.35612 -0.33886 Alpha occ. eigenvalues -- -0.33329 -0.32544 Alpha virt. eigenvalues -- -0.04233 0.00368 0.00396 0.01396 0.03144 Alpha virt. eigenvalues -- 0.03894 0.04334 0.04829 0.05236 0.06691 Alpha virt. eigenvalues -- 0.07002 0.07124 0.07816 0.08590 0.08904 Alpha virt. eigenvalues -- 0.09295 0.09829 0.11353 0.11782 0.12468 Alpha virt. eigenvalues -- 0.13329 0.13590 0.13752 0.14377 0.15555 Alpha virt. eigenvalues -- 0.15906 0.16224 0.17038 0.17812 0.18251 Alpha virt. eigenvalues -- 0.18425 0.18607 0.19068 0.20095 0.20794 Alpha virt. eigenvalues -- 0.21048 0.21406 0.21826 0.23006 0.24356 Alpha virt. eigenvalues -- 0.25148 0.25429 0.25780 0.25964 0.27273 Alpha virt. eigenvalues -- 0.27463 0.27826 0.28555 0.29680 0.30210 Alpha virt. eigenvalues -- 0.30626 0.32448 0.33437 0.34319 0.37700 Alpha virt. eigenvalues -- 0.39466 0.39764 0.40752 0.41766 0.43560 Alpha virt. eigenvalues -- 0.46393 0.46511 0.47911 0.49707 0.50761 Alpha virt. eigenvalues -- 0.51211 0.51913 0.53473 0.54436 0.54976 Alpha virt. eigenvalues -- 0.55578 0.56704 0.58181 0.59181 0.60985 Alpha virt. eigenvalues -- 0.61117 0.62954 0.63977 0.64733 0.64804 Alpha virt. eigenvalues -- 0.65287 0.65745 0.68733 0.68771 0.69803 Alpha virt. eigenvalues -- 0.71357 0.72231 0.73028 0.73504 0.73846 Alpha virt. eigenvalues -- 0.75197 0.76697 0.80591 0.82518 0.83073 Alpha virt. eigenvalues -- 0.84769 0.85258 0.87865 0.89950 0.90955 Alpha virt. eigenvalues -- 0.92492 0.94011 0.94702 0.95041 0.98055 Alpha virt. eigenvalues -- 1.00297 1.03010 1.03917 1.05440 1.09047 Alpha virt. eigenvalues -- 1.09403 1.11672 1.15530 1.18579 1.18703 Alpha virt. eigenvalues -- 1.20909 1.22493 1.24840 1.25924 1.26663 Alpha virt. eigenvalues -- 1.27589 1.28559 1.29063 1.30863 1.31647 Alpha virt. eigenvalues -- 1.34386 1.35191 1.36395 1.37810 1.38373 Alpha virt. eigenvalues -- 1.39577 1.39918 1.42884 1.46151 1.49146 Alpha virt. eigenvalues -- 1.50720 1.53490 1.55743 1.58458 1.59340 Alpha virt. eigenvalues -- 1.63807 1.67357 1.72668 1.73743 1.76116 Alpha virt. eigenvalues -- 1.77659 1.80015 1.83242 1.85146 1.87327 Alpha virt. eigenvalues -- 1.89735 1.91791 1.95015 1.96198 2.00465 Alpha virt. eigenvalues -- 2.01479 2.05713 2.07607 2.09485 2.13911 Alpha virt. eigenvalues -- 2.14895 2.16122 2.20265 2.20799 2.21294 Alpha virt. eigenvalues -- 2.24725 2.26372 2.29116 2.30345 2.31723 Alpha virt. eigenvalues -- 2.33054 2.33615 2.34802 2.35428 2.37694 Alpha virt. eigenvalues -- 2.38452 2.41051 2.42884 2.43708 2.46903 Alpha virt. eigenvalues -- 2.49867 2.52157 2.54499 2.57984 2.60705 Alpha virt. eigenvalues -- 2.62778 2.66246 2.68166 2.70045 2.73129 Alpha virt. eigenvalues -- 2.73349 2.75361 2.79128 2.81874 2.82479 Alpha virt. eigenvalues -- 2.84390 2.85129 2.86539 2.88163 2.89678 Alpha virt. eigenvalues -- 2.92977 2.97237 2.98928 3.00350 3.05666 Alpha virt. eigenvalues -- 3.15289 3.22907 3.27117 3.28220 3.29527 Alpha virt. eigenvalues -- 3.32057 3.33050 3.34639 3.36470 3.39019 Alpha virt. eigenvalues -- 3.40993 3.43933 3.45255 3.48304 3.49761 Alpha virt. eigenvalues -- 3.51567 3.52759 3.54657 3.56334 3.58798 Alpha virt. eigenvalues -- 3.59772 3.60753 3.61883 3.62904 3.64543 Alpha virt. eigenvalues -- 3.67079 3.68735 3.70828 3.71749 3.73409 Alpha virt. eigenvalues -- 3.75069 3.76730 3.79726 3.82754 3.85643 Alpha virt. eigenvalues -- 3.92924 3.98295 4.04741 4.08611 4.15797 Alpha virt. eigenvalues -- 4.21982 4.23017 4.24955 4.26215 4.28151 Alpha virt. eigenvalues -- 4.28827 4.31385 4.37392 4.43098 4.49373 Alpha virt. eigenvalues -- 4.50585 4.55714 4.56486 5.12718 5.54044 Alpha virt. eigenvalues -- 5.65517 6.86413 6.96607 6.99875 7.15092 Alpha virt. eigenvalues -- 7.21368 23.82022 23.89831 23.92643 23.97524 Alpha virt. eigenvalues -- 23.99087 24.03020 24.11470 49.83176 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.521311 -0.002630 0.005132 0.130640 -0.109189 0.043719 2 C -0.002630 5.541584 0.044322 0.060443 0.006862 0.068928 3 C 0.005132 0.044322 5.406668 -0.119537 0.009500 0.039460 4 C 0.130640 0.060443 -0.119537 5.854221 -0.154992 0.059934 5 C -0.109189 0.006862 0.009500 -0.154992 5.809228 -0.089685 6 C 0.043719 0.068928 0.039460 0.059934 -0.089685 5.371188 7 C -0.037392 -0.117839 0.059907 -0.126857 -0.050721 0.099638 8 H -0.034575 -0.002825 -0.002469 -0.007165 -0.007714 0.008366 9 H -0.018999 0.004372 -0.000465 0.002028 0.033147 -0.058211 10 H 0.029901 -0.001438 0.001629 -0.000236 -0.036230 -0.039050 11 H -0.091986 -0.016763 0.002192 -0.038641 0.032230 0.458000 12 H -0.022319 0.004995 -0.017413 -0.044518 0.508907 -0.053199 13 O 0.007189 0.002357 0.041417 -0.145200 0.184140 -0.039180 14 H -0.000483 0.005637 -0.011146 -0.001400 0.073186 -0.020262 15 H -0.003070 -0.002930 0.005222 -0.018297 0.011607 -0.002572 16 H 0.014716 -0.030529 -0.060563 0.455932 -0.005903 -0.031519 17 H -0.010767 0.021761 -0.025307 0.447725 -0.067268 0.008452 18 H -0.001364 -0.086914 0.480397 -0.067642 0.012484 0.002473 19 H 0.014078 -0.025767 0.405959 -0.023892 -0.005200 -0.002643 20 H -0.082941 0.460716 -0.046686 -0.017638 0.018903 0.006140 21 H -0.026044 0.421139 -0.037370 0.009470 -0.000806 -0.003824 22 H 0.433427 -0.061145 -0.005347 0.005064 -0.005607 -0.020627 23 H 0.421453 -0.008659 0.013130 -0.001801 0.004337 -0.055385 7 8 9 10 11 12 1 C -0.037392 -0.034575 -0.018999 0.029901 -0.091986 -0.022319 2 C -0.117839 -0.002825 0.004372 -0.001438 -0.016763 0.004995 3 C 0.059907 -0.002469 -0.000465 0.001629 0.002192 -0.017413 4 C -0.126857 -0.007165 0.002028 -0.000236 -0.038641 -0.044518 5 C -0.050721 -0.007714 0.033147 -0.036230 0.032230 0.508907 6 C 0.099638 0.008366 -0.058211 -0.039050 0.458000 -0.053199 7 C 5.531179 0.423079 0.411805 0.415191 -0.015978 -0.003515 8 H 0.423079 0.527631 -0.029668 -0.028965 0.006171 0.002953 9 H 0.411805 -0.029668 0.541864 -0.021807 -0.006574 -0.000302 10 H 0.415191 -0.028965 -0.021807 0.538349 -0.006650 0.000023 11 H -0.015978 0.006171 -0.006574 -0.006650 0.564436 0.005367 12 H -0.003515 0.002953 -0.000302 0.000023 0.005367 0.479460 13 O -0.018176 -0.002535 -0.001266 0.012282 -0.009169 -0.034613 14 H -0.019797 0.000262 0.000082 -0.001089 0.004830 0.002060 15 H 0.006365 -0.000035 0.000036 -0.000285 0.000286 -0.001737 16 H 0.009106 0.000008 -0.000015 0.000029 0.000967 0.005322 17 H -0.005506 0.000006 0.000014 -0.000004 -0.000308 -0.008052 18 H 0.006233 -0.000044 0.000005 0.000003 -0.000333 0.000475 19 H -0.000621 0.000001 -0.000002 -0.000003 -0.000017 0.000007 20 H 0.004718 -0.000020 0.000011 -0.000005 0.000141 -0.000356 21 H -0.001504 0.000031 -0.000028 0.000015 0.000179 0.000080 22 H -0.002536 0.002837 -0.000405 -0.000388 0.006745 0.000383 23 H -0.016503 -0.000023 0.005007 -0.000030 -0.006550 -0.000046 13 14 15 16 17 18 1 C 0.007189 -0.000483 -0.003070 0.014716 -0.010767 -0.001364 2 C 0.002357 0.005637 -0.002930 -0.030529 0.021761 -0.086914 3 C 0.041417 -0.011146 0.005222 -0.060563 -0.025307 0.480397 4 C -0.145200 -0.001400 -0.018297 0.455932 0.447725 -0.067642 5 C 0.184140 0.073186 0.011607 -0.005903 -0.067268 0.012484 6 C -0.039180 -0.020262 -0.002572 -0.031519 0.008452 0.002473 7 C -0.018176 -0.019797 0.006365 0.009106 -0.005506 0.006233 8 H -0.002535 0.000262 -0.000035 0.000008 0.000006 -0.000044 9 H -0.001266 0.000082 0.000036 -0.000015 0.000014 0.000005 10 H 0.012282 -0.001089 -0.000285 0.000029 -0.000004 0.000003 11 H -0.009169 0.004830 0.000286 0.000967 -0.000308 -0.000333 12 H -0.034613 0.002060 -0.001737 0.005322 -0.008052 0.000475 13 O 7.497502 0.322955 0.316140 0.001313 0.001880 0.000031 14 H 0.322955 0.303344 -0.022295 0.002395 -0.001580 0.000007 15 H 0.316140 -0.022295 0.296575 -0.001167 0.005230 -0.000041 16 H 0.001313 0.002395 -0.001167 0.533471 -0.039554 0.006284 17 H 0.001880 -0.001580 0.005230 -0.039554 0.542336 -0.006632 18 H 0.000031 0.000007 -0.000041 0.006284 -0.006632 0.560079 19 H -0.000953 0.000083 0.000004 -0.005748 -0.004665 -0.035031 20 H -0.000290 -0.000068 0.000015 0.000461 -0.000163 0.006976 21 H 0.000147 -0.000001 -0.000007 0.000163 -0.000284 -0.006231 22 H -0.000805 0.000060 0.000063 -0.000316 -0.000080 0.000440 23 H -0.000332 -0.000025 0.000012 -0.000061 0.000103 -0.000063 19 20 21 22 23 1 C 0.014078 -0.082941 -0.026044 0.433427 0.421453 2 C -0.025767 0.460716 0.421139 -0.061145 -0.008659 3 C 0.405959 -0.046686 -0.037370 -0.005347 0.013130 4 C -0.023892 -0.017638 0.009470 0.005064 -0.001801 5 C -0.005200 0.018903 -0.000806 -0.005607 0.004337 6 C -0.002643 0.006140 -0.003824 -0.020627 -0.055385 7 C -0.000621 0.004718 -0.001504 -0.002536 -0.016503 8 H 0.000001 -0.000020 0.000031 0.002837 -0.000023 9 H -0.000002 0.000011 -0.000028 -0.000405 0.005007 10 H -0.000003 -0.000005 0.000015 -0.000388 -0.000030 11 H -0.000017 0.000141 0.000179 0.006745 -0.006550 12 H 0.000007 -0.000356 0.000080 0.000383 -0.000046 13 O -0.000953 -0.000290 0.000147 -0.000805 -0.000332 14 H 0.000083 -0.000068 -0.000001 0.000060 -0.000025 15 H 0.000004 0.000015 -0.000007 0.000063 0.000012 16 H -0.005748 0.000461 0.000163 -0.000316 -0.000061 17 H -0.004665 -0.000163 -0.000284 -0.000080 0.000103 18 H -0.035031 0.006976 -0.006231 0.000440 -0.000063 19 H 0.568855 -0.006864 -0.004001 -0.000083 -0.000340 20 H -0.006864 0.573739 -0.036821 0.006748 -0.006520 21 H -0.004001 -0.036821 0.576614 -0.006421 -0.004441 22 H -0.000083 0.006748 -0.006421 0.555414 -0.035848 23 H -0.000340 -0.006520 -0.004441 -0.035848 0.570089 Mulliken charges: 1 1 C -0.179807 2 C -0.285673 3 C -0.188635 4 C -0.257640 5 C -0.171215 6 C 0.249861 7 C -0.550278 8 H 0.144692 9 H 0.139373 10 H 0.138758 11 H 0.111424 12 H 0.176039 13 O -0.134832 14 H 0.363245 15 H 0.410882 16 H 0.145211 17 H 0.142664 18 H 0.128408 19 H 0.126845 20 H 0.119807 21 H 0.119947 22 H 0.128430 23 H 0.122495 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071118 2 C -0.045919 3 C 0.066618 4 C 0.030235 5 C 0.004824 6 C 0.361285 7 C -0.127454 13 O 0.639295 Electronic spatial extent (au): = 1056.2483 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6080 Y= -6.5822 Z= -0.8564 Tot= 8.0804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9011 YY= -33.3001 ZZ= -45.5005 XY= 10.3490 XZ= 2.2479 YZ= 0.6742 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3339 YY= 6.2672 ZZ= -5.9333 XY= 10.3490 XZ= 2.2479 YZ= 0.6742 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0677 YYY= -44.6516 ZZZ= -2.9151 XYY= -27.9293 XXY= -23.1970 XXZ= -4.6551 XZZ= -9.4760 YZZ= -9.2434 YYZ= -1.1019 XYZ= -1.4399 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -706.1285 YYYY= -437.7556 ZZZZ= -111.5166 XXXY= 50.5345 XXXZ= 12.4580 YYYX= 75.9183 YYYZ= -10.0757 ZZZX= 6.8626 ZZZY= 7.0302 XXYY= -164.3133 XXZZ= -134.4205 YYZZ= -99.9860 XXYZ= 6.0827 YYXZ= 2.0129 ZZXY= 14.8107 N-N= 4.263430107774D+02 E-N=-1.656093785969D+03 KE= 3.492326692620D+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 0.001275086 -0.002402300 0.003295797 2 6 -0.000733431 0.001142300 0.000497694 3 6 -0.001842572 -0.002586275 -0.002607410 4 6 0.006142486 0.005961222 0.000246159 5 6 -0.033076448 -0.048688196 0.020348556 6 6 -0.001235648 0.004063128 -0.005139925 7 6 0.000938525 -0.000990168 -0.001663784 8 1 -0.000316932 0.000604591 0.000311649 9 1 0.001098233 0.000627719 0.001114496 10 1 -0.000490574 0.000202760 -0.001362059 11 1 -0.001549598 -0.000179769 0.000796852 12 1 0.004913221 0.011747078 -0.003761021 13 8 0.068068455 0.002166454 0.003752918 14 1 0.000727602 0.016597305 0.002366266 15 1 -0.046447819 0.007934786 -0.017530322 16 1 -0.000752940 -0.000127068 0.001471037 17 1 -0.000424566 -0.000234509 0.000260040 18 1 0.000189355 0.000788402 0.000268661 19 1 0.001129355 0.001404787 -0.001424852 20 1 0.000040477 -0.000478575 -0.000073749 21 1 0.000798296 0.000400612 -0.000473144 22 1 -0.000097347 0.000754286 -0.000262582 23 1 0.001646785 0.001291427 -0.000431277 ------------------------------------------------------------------- Cartesian Forces: Max 0.068068455 RMS 0.013021767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049685933 RMS 0.005772420 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00355 0.00497 0.00544 0.00633 0.01157 Eigenvalues --- 0.01887 0.01938 0.03534 0.03692 0.03991 Eigenvalues --- 0.04120 0.04493 0.04663 0.04756 0.04796 Eigenvalues --- 0.04853 0.05451 0.05485 0.05581 0.05594 Eigenvalues --- 0.05790 0.05998 0.06864 0.08033 0.08084 Eigenvalues --- 0.08198 0.08362 0.08762 0.09418 0.12048 Eigenvalues --- 0.13026 0.15122 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17051 0.17244 0.20165 Eigenvalues --- 0.27251 0.27612 0.27920 0.28945 0.29287 Eigenvalues --- 0.29326 0.29410 0.33678 0.33877 0.33960 Eigenvalues --- 0.34077 0.34086 0.34129 0.34196 0.34269 Eigenvalues --- 0.34343 0.34362 0.34416 0.34444 0.34755 Eigenvalues --- 0.39530 0.39877 0.54464 RFO step: Lambda=-1.43629296D-02 EMin= 3.55135126D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02509651 RMS(Int)= 0.00107499 Iteration 2 RMS(Cart)= 0.00124204 RMS(Int)= 0.00045021 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00045021 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89398 -0.00081 0.00000 -0.00011 -0.00024 2.89374 R2 2.90857 -0.00099 0.00000 -0.00261 -0.00259 2.90598 R3 2.07397 -0.00060 0.00000 -0.00169 -0.00169 2.07228 R4 2.06756 -0.00133 0.00000 -0.00371 -0.00371 2.06384 R5 2.89441 -0.00044 0.00000 0.00046 0.00033 2.89475 R6 2.07201 -0.00044 0.00000 -0.00125 -0.00125 2.07076 R7 2.06724 -0.00087 0.00000 -0.00244 -0.00244 2.06480 R8 2.89593 -0.00091 0.00000 -0.00361 -0.00364 2.89229 R9 2.07186 -0.00065 0.00000 -0.00183 -0.00183 2.07003 R10 2.06633 -0.00136 0.00000 -0.00379 -0.00379 2.06254 R11 2.88941 -0.00101 0.00000 -0.00578 -0.00565 2.88376 R12 2.07114 0.00063 0.00000 0.00177 0.00177 2.07291 R13 2.07001 -0.00031 0.00000 -0.00088 -0.00088 2.06913 R14 2.89374 0.00046 0.00000 -0.00043 -0.00031 2.89343 R15 2.07877 -0.00627 0.00000 -0.01785 -0.01785 2.06092 R16 2.72197 0.03621 0.00000 0.08839 0.08839 2.81035 R17 2.89328 0.00157 0.00000 0.00512 0.00512 2.89839 R18 2.07538 0.00074 0.00000 0.00209 0.00209 2.07747 R19 2.06878 -0.00076 0.00000 -0.00213 -0.00213 2.06665 R20 2.06588 -0.00142 0.00000 -0.00396 -0.00396 2.06191 R21 2.06074 0.00049 0.00000 0.00135 0.00135 2.06209 R22 1.82311 0.01410 0.00000 0.02522 0.02522 1.84834 R23 1.98421 -0.04969 0.00000 -0.12027 -0.12027 1.86395 A1 1.97142 0.00095 0.00000 0.00191 0.00195 1.97337 A2 1.90675 -0.00009 0.00000 0.00463 0.00460 1.91135 A3 1.92484 0.00069 0.00000 0.00579 0.00578 1.93062 A4 1.89953 -0.00041 0.00000 -0.00163 -0.00165 1.89788 A5 1.90184 -0.00150 0.00000 -0.01329 -0.01332 1.88852 A6 1.85571 0.00032 0.00000 0.00256 0.00251 1.85823 A7 1.93956 -0.00070 0.00000 0.00029 0.00010 1.93966 A8 1.90882 0.00047 0.00000 0.00241 0.00245 1.91127 A9 1.92073 -0.00010 0.00000 -0.00320 -0.00313 1.91759 A10 1.90672 0.00033 0.00000 0.00286 0.00293 1.90964 A11 1.92525 0.00007 0.00000 -0.00330 -0.00326 1.92199 A12 1.86100 -0.00004 0.00000 0.00107 0.00104 1.86204 A13 1.93409 0.00142 0.00000 0.00364 0.00360 1.93769 A14 1.90864 -0.00022 0.00000 0.00473 0.00473 1.91337 A15 1.93078 0.00054 0.00000 0.00550 0.00550 1.93627 A16 1.91089 -0.00022 0.00000 -0.00068 -0.00070 1.91018 A17 1.91820 -0.00197 0.00000 -0.01546 -0.01544 1.90277 A18 1.85970 0.00040 0.00000 0.00225 0.00219 1.86190 A19 1.95284 -0.00337 0.00000 -0.02683 -0.02657 1.92627 A20 1.91624 0.00004 0.00000 -0.00347 -0.00344 1.91280 A21 1.92714 0.00071 0.00000 0.00358 0.00354 1.93068 A22 1.88980 0.00199 0.00000 0.01549 0.01527 1.90508 A23 1.90804 0.00126 0.00000 0.00957 0.00939 1.91743 A24 1.86743 -0.00048 0.00000 0.00326 0.00317 1.87060 A25 1.95636 0.00299 0.00000 0.02568 0.02527 1.98163 A26 1.90179 0.00206 0.00000 0.03122 0.02949 1.93128 A27 1.93481 -0.00146 0.00000 -0.00702 -0.00711 1.92770 A28 1.88862 0.00124 0.00000 0.02871 0.02717 1.91579 A29 1.88560 -0.00030 0.00000 -0.00038 -0.00030 1.88530 A30 1.89520 -0.00476 0.00000 -0.08147 -0.08098 1.81422 A31 1.91762 -0.00278 0.00000 -0.02455 -0.02435 1.89327 A32 1.93923 0.00152 0.00000 0.00920 0.00908 1.94831 A33 1.88620 -0.00008 0.00000 -0.00575 -0.00575 1.88045 A34 1.96061 0.00079 0.00000 0.00537 0.00531 1.96592 A35 1.86451 0.00102 0.00000 0.01007 0.00987 1.87438 A36 1.89249 -0.00049 0.00000 0.00574 0.00573 1.89822 A37 1.93338 -0.00009 0.00000 0.00071 0.00068 1.93405 A38 1.92964 -0.00141 0.00000 -0.00985 -0.00983 1.91981 A39 1.94865 0.00198 0.00000 0.01192 0.01192 1.96057 A40 1.87924 0.00062 0.00000 0.00248 0.00247 1.88171 A41 1.88438 -0.00053 0.00000 0.00024 0.00020 1.88458 A42 1.88621 -0.00061 0.00000 -0.00573 -0.00570 1.88051 A43 1.88615 0.01153 0.00000 0.07134 0.06956 1.95571 A44 1.91063 0.00980 0.00000 0.06129 0.05953 1.97016 A45 1.92280 -0.00893 0.00000 -0.04066 -0.04378 1.87901 D1 -0.95969 -0.00047 0.00000 -0.00701 -0.00703 -0.96673 D2 1.14680 -0.00019 0.00000 -0.00167 -0.00170 1.14510 D3 -3.09752 -0.00001 0.00000 -0.00082 -0.00082 -3.09834 D4 1.15709 -0.00042 0.00000 -0.00455 -0.00456 1.15253 D5 -3.01961 -0.00014 0.00000 0.00080 0.00078 -3.01883 D6 -0.98074 0.00003 0.00000 0.00165 0.00166 -0.97908 D7 -3.09247 0.00031 0.00000 0.00460 0.00460 -3.08787 D8 -0.98598 0.00059 0.00000 0.00994 0.00993 -0.97605 D9 1.05289 0.00076 0.00000 0.01080 0.01081 1.06370 D10 0.94649 -0.00033 0.00000 -0.00116 -0.00110 0.94539 D11 3.12706 -0.00024 0.00000 -0.00547 -0.00548 3.12158 D12 -1.08185 -0.00000 0.00000 0.00336 0.00325 -1.07859 D13 -1.17438 -0.00055 0.00000 -0.00715 -0.00707 -1.18145 D14 1.00619 -0.00046 0.00000 -0.01146 -0.01145 0.99474 D15 3.08047 -0.00022 0.00000 -0.00263 -0.00272 3.07775 D16 3.09212 0.00010 0.00000 -0.00209 -0.00202 3.09009 D17 -1.01050 0.00019 0.00000 -0.00640 -0.00641 -1.01691 D18 1.06378 0.00043 0.00000 0.00243 0.00233 1.06611 D19 0.94836 0.00098 0.00000 0.00966 0.00966 0.95802 D20 -1.15972 0.00049 0.00000 0.00511 0.00511 -1.15461 D21 3.08043 -0.00018 0.00000 -0.00370 -0.00372 3.07671 D22 -1.15937 0.00062 0.00000 0.00460 0.00461 -1.15477 D23 3.01574 0.00013 0.00000 0.00005 0.00006 3.01580 D24 0.97270 -0.00054 0.00000 -0.00877 -0.00877 0.96393 D25 3.08357 0.00043 0.00000 0.00352 0.00350 3.08707 D26 0.97549 -0.00006 0.00000 -0.00103 -0.00104 0.97445 D27 -1.06754 -0.00073 0.00000 -0.00985 -0.00988 -1.07742 D28 -0.96279 -0.00018 0.00000 -0.00172 -0.00177 -0.96456 D29 1.13601 0.00016 0.00000 -0.00202 -0.00195 1.13406 D30 -3.09225 0.00003 0.00000 0.00201 0.00196 -3.09029 D31 1.14395 0.00031 0.00000 0.00604 0.00598 1.14993 D32 -3.04044 0.00065 0.00000 0.00574 0.00580 -3.03464 D33 -0.98551 0.00052 0.00000 0.00977 0.00972 -0.97579 D34 -3.10219 -0.00047 0.00000 -0.00056 -0.00060 -3.10279 D35 -1.00339 -0.00013 0.00000 -0.00087 -0.00078 -1.00417 D36 1.05154 -0.00027 0.00000 0.00317 0.00314 1.05467 D37 0.97380 0.00141 0.00000 0.01976 0.02005 0.99385 D38 -1.11609 -0.00338 0.00000 -0.05293 -0.05337 -1.16945 D39 3.08238 0.00207 0.00000 0.03197 0.03211 3.11448 D40 -1.14036 0.00215 0.00000 0.03060 0.03096 -1.10940 D41 3.05293 -0.00264 0.00000 -0.04209 -0.04245 3.01048 D42 0.96821 0.00280 0.00000 0.04281 0.04302 1.01123 D43 3.11417 0.00094 0.00000 0.01296 0.01322 3.12739 D44 1.02428 -0.00386 0.00000 -0.05973 -0.06020 0.96409 D45 -1.06044 0.00159 0.00000 0.02517 0.02528 -1.03516 D46 -0.94496 -0.00155 0.00000 -0.01972 -0.01996 -0.96492 D47 -3.11318 -0.00203 0.00000 -0.01726 -0.01746 -3.13064 D48 1.09699 -0.00252 0.00000 -0.03374 -0.03401 1.06299 D49 1.15261 0.00368 0.00000 0.05390 0.05416 1.20677 D50 -1.01560 0.00320 0.00000 0.05635 0.05666 -0.95894 D51 -3.08862 0.00271 0.00000 0.03987 0.04012 -3.04850 D52 -3.08176 -0.00144 0.00000 -0.02716 -0.02731 -3.10907 D53 1.03321 -0.00192 0.00000 -0.02471 -0.02481 1.00840 D54 -1.03980 -0.00242 0.00000 -0.04119 -0.04136 -1.08116 D55 -1.05292 -0.00228 0.00000 -0.03257 -0.03301 -1.08593 D56 1.04147 -0.00051 0.00000 -0.00358 -0.00243 1.03904 D57 1.09702 0.00032 0.00000 -0.00530 -0.00625 1.09078 D58 -3.09177 0.00209 0.00000 0.02369 0.02433 -3.06744 D59 3.14159 -0.00094 0.00000 -0.01536 -0.01635 3.12524 D60 -1.04720 0.00083 0.00000 0.01363 0.01422 -1.03297 D61 -1.08862 0.00109 0.00000 0.01272 0.01270 -1.07592 D62 0.99319 0.00089 0.00000 0.00992 0.00990 1.00309 D63 3.09376 0.00048 0.00000 0.00392 0.00387 3.09763 D64 1.06756 -0.00082 0.00000 -0.00853 -0.00847 1.05910 D65 -3.13381 -0.00101 0.00000 -0.01134 -0.01127 3.13810 D66 -1.03324 -0.00143 0.00000 -0.01733 -0.01730 -1.05053 D67 3.12407 0.00059 0.00000 0.01076 0.01074 3.13480 D68 -1.07731 0.00040 0.00000 0.00795 0.00793 -1.06938 D69 1.02326 -0.00001 0.00000 0.00196 0.00191 1.02517 Item Value Threshold Converged? Maximum Force 0.049686 0.000450 NO RMS Force 0.005772 0.000300 NO Maximum Displacement 0.155632 0.001800 NO RMS Displacement 0.025230 0.001200 NO Predicted change in Energy=-7.761896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003991 -0.006537 0.003108 2 6 0 -0.006058 -0.007688 1.534407 3 6 0 1.421994 -0.007576 2.088648 4 6 0 2.230701 1.161875 1.522154 5 6 0 2.210990 1.131594 -0.003439 6 6 0 0.800016 1.158673 -0.597414 7 6 0 0.803824 1.112077 -2.130466 8 1 0 1.276640 0.193878 -2.490151 9 1 0 -0.220168 1.129806 -2.506851 10 1 0 1.334315 1.958474 -2.569702 11 1 0 0.324944 2.095615 -0.273350 12 1 0 2.752208 0.261993 -0.377965 13 8 0 2.964975 2.288322 -0.555866 14 1 0 2.564961 3.143424 -0.300009 15 1 0 3.909051 2.302320 -0.270515 16 1 0 1.799928 2.109219 1.868912 17 1 0 3.264330 1.125875 1.881604 18 1 0 1.916295 -0.950889 1.832213 19 1 0 1.417575 0.057696 3.178134 20 1 0 -0.538837 0.877218 1.900280 21 1 0 -0.552791 -0.878359 1.904388 22 1 0 0.416687 -0.950627 -0.363309 23 1 0 -1.024213 0.048261 -0.382785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531300 0.000000 3 C 2.526443 1.531834 0.000000 4 C 2.943898 2.524107 1.530535 0.000000 5 C 2.490286 2.928862 2.509393 1.526021 0.000000 6 C 1.537780 2.560236 2.993648 2.557233 1.531139 7 C 2.540866 3.916768 4.408705 3.921746 2.550439 8 H 2.810076 4.228831 4.585534 4.236254 2.817101 9 H 2.763676 4.203748 5.010883 4.716002 3.489642 10 H 3.503096 4.744059 5.057002 4.263961 2.835135 11 H 2.145616 2.793103 3.347532 2.779858 2.135265 12 H 2.795346 3.367183 2.815372 2.166151 1.090593 13 O 3.793889 4.297434 3.826931 2.475118 1.487175 14 H 4.075984 4.461471 4.115928 2.712664 2.064148 15 H 4.551658 4.891007 4.133609 2.707607 2.079745 16 H 3.348398 2.802636 2.161467 1.096935 2.151842 17 H 3.936118 3.478641 2.172966 1.094938 2.159386 18 H 2.815124 2.161887 1.095414 2.158416 2.791630 19 H 3.479334 2.175511 1.091449 2.150036 3.450388 20 H 2.160172 1.095799 2.159446 2.809689 3.354162 21 H 2.162434 1.092644 2.166100 3.472245 3.913847 22 H 1.096604 2.160827 2.812843 3.362780 2.772125 23 H 1.092140 2.171496 3.477791 3.932352 3.432790 6 7 8 9 10 6 C 0.000000 7 C 1.533764 0.000000 8 H 2.177258 1.093626 0.000000 9 H 2.165077 1.091118 1.765411 0.000000 10 H 2.194328 1.091209 1.767329 1.762685 0.000000 11 H 1.099350 2.155354 3.071895 2.493685 2.512145 12 H 2.159455 2.755014 2.577454 3.757695 3.113226 13 O 2.442311 2.921214 3.313402 3.910708 2.612162 14 H 2.672586 3.252468 3.893111 4.084330 2.840792 15 H 3.328798 3.810320 4.037561 4.840087 3.468971 16 H 2.825974 4.240465 4.789968 4.918063 4.465514 17 H 3.495633 4.706483 4.892011 5.603596 4.922632 18 H 3.405792 4.603938 4.516910 5.265097 5.308479 19 H 3.980992 5.446985 5.671673 6.012544 6.054545 20 H 2.847845 4.254974 4.799875 4.425851 4.965737 21 H 3.498371 4.699179 4.879394 4.858230 5.623724 22 H 2.156593 2.743623 2.563761 3.054269 3.764715 23 H 2.146366 2.743685 3.123479 2.515528 3.740878 11 12 13 14 15 11 H 0.000000 12 H 3.043801 0.000000 13 O 2.662089 2.045221 0.000000 14 H 2.473113 2.888561 0.978097 0.000000 15 H 3.590064 2.347928 0.986357 1.585845 0.000000 16 H 2.600971 3.060644 2.696102 2.521721 3.010455 17 H 3.771500 2.472694 2.717013 3.052714 2.536002 18 H 4.030754 2.656072 4.158743 4.661602 4.356135 19 H 4.154479 3.803791 4.616590 4.789122 4.810298 20 H 2.637285 4.049677 4.505615 4.428377 5.150435 21 H 3.789127 4.175231 5.334360 5.545672 5.895333 22 H 3.048951 2.631601 4.125730 4.623889 4.773561 23 H 2.454355 3.782467 4.578368 4.740153 5.424986 16 17 18 19 20 16 H 0.000000 17 H 1.763973 0.000000 18 H 3.062539 2.476406 0.000000 19 H 2.463534 2.496498 1.754272 0.000000 20 H 2.643602 3.811333 3.061745 2.476303 0.000000 21 H 3.802915 4.311367 2.471205 2.526058 1.755637 22 H 4.032224 4.178585 2.658786 3.815799 3.062333 23 H 4.158540 4.967928 3.814591 4.317704 2.476922 21 22 23 21 H 0.000000 22 H 2.467299 0.000000 23 H 2.512375 1.753382 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.660564 1.486720 0.097070 2 6 0 1.939419 0.742695 -0.297690 3 6 0 1.960975 -0.670456 0.293121 4 6 0 0.704652 -1.450087 -0.102311 5 6 0 -0.548368 -0.680435 0.305510 6 6 0 -0.620763 0.728911 -0.288535 7 6 0 -1.879817 1.489068 0.146642 8 1 0 -1.906622 1.606444 1.233621 9 1 0 -1.885853 2.485907 -0.296996 10 1 0 -2.796557 0.982924 -0.160183 11 1 0 -0.631543 0.624152 -1.382830 12 1 0 -0.630862 -0.627548 1.391692 13 8 0 -1.770251 -1.418677 -0.111251 14 1 0 -1.823741 -1.521708 -1.082434 15 1 0 -1.829989 -2.318272 0.288825 16 1 0 0.694384 -1.604994 -1.188204 17 1 0 0.701926 -2.440010 0.365595 18 1 0 2.025156 -0.611814 1.385079 19 1 0 2.841585 -1.220530 -0.043340 20 1 0 2.005100 0.681926 -1.389830 21 1 0 2.814473 1.304057 0.038501 22 1 0 0.656061 1.658150 1.180182 23 1 0 0.628504 2.472231 -0.372513 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6190770 1.8660130 1.1851413 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 425.1511585439 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.24D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999989 0.000044 -0.000274 0.004646 Ang= 0.53 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6912972. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 346. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1514 163. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 346. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1378 319. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -350.927893652 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0048 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 0.000544374 -0.002281079 0.001483660 2 6 0.000111887 0.000604533 0.000150078 3 6 -0.001652955 -0.002228655 -0.000895914 4 6 0.004164859 0.005428754 -0.002363795 5 6 -0.018101272 -0.021812760 0.013027101 6 6 0.003286893 0.005585805 -0.002948984 7 6 0.000594532 -0.000812113 0.000322772 8 1 -0.000084458 0.000077430 0.000134478 9 1 -0.000209285 0.000155044 0.000257049 10 1 -0.000257602 0.000031556 0.000205497 11 1 0.000111325 -0.000837205 -0.000076263 12 1 0.002944318 0.003503465 -0.002152354 13 8 0.016096479 0.012663138 -0.002685512 14 1 0.000058461 0.000708369 -0.001011031 15 1 -0.006723508 -0.000346523 -0.002961210 16 1 -0.000156769 -0.000559577 -0.000208270 17 1 -0.000748116 -0.000433474 -0.000308805 18 1 -0.000069065 0.000123260 0.000155828 19 1 0.000050686 0.000283649 0.000073094 20 1 0.000078191 -0.000151889 -0.000042223 21 1 0.000187832 -0.000086910 -0.000140017 22 1 -0.000217734 0.000074124 0.000044748 23 1 -0.000009071 0.000311057 -0.000059928 ------------------------------------------------------------------- Cartesian Forces: Max 0.021812760 RMS 0.004822119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017368997 RMS 0.001755667 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.15D-03 DEPred=-7.76D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2499D-01 Trust test= 1.18D+00 RLast= 2.75D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00501 0.00546 0.00641 0.01158 Eigenvalues --- 0.01882 0.01944 0.03547 0.03700 0.03917 Eigenvalues --- 0.03983 0.04158 0.04367 0.04518 0.04793 Eigenvalues --- 0.04864 0.05384 0.05446 0.05626 0.05627 Eigenvalues --- 0.05982 0.06081 0.06954 0.07950 0.08069 Eigenvalues --- 0.08082 0.08383 0.08659 0.09439 0.12038 Eigenvalues --- 0.13001 0.15054 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16365 0.16973 0.17380 0.20034 Eigenvalues --- 0.27195 0.27552 0.27867 0.28444 0.29074 Eigenvalues --- 0.29327 0.29366 0.31663 0.33759 0.33906 Eigenvalues --- 0.33962 0.34078 0.34087 0.34140 0.34227 Eigenvalues --- 0.34271 0.34347 0.34363 0.34421 0.34452 Eigenvalues --- 0.34758 0.42546 0.54958 RFO step: Lambda=-9.67468653D-04 EMin= 3.55148800D-03 Quartic linear search produced a step of 0.31740. Iteration 1 RMS(Cart)= 0.00903719 RMS(Int)= 0.00030836 Iteration 2 RMS(Cart)= 0.00019554 RMS(Int)= 0.00025446 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00025446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89374 -0.00059 -0.00008 -0.00140 -0.00161 2.89213 R2 2.90598 0.00150 -0.00082 0.00769 0.00688 2.91286 R3 2.07228 -0.00017 -0.00054 -0.00018 -0.00072 2.07156 R4 2.06384 0.00005 -0.00118 0.00125 0.00007 2.06391 R5 2.89475 -0.00072 0.00011 -0.00227 -0.00229 2.89246 R6 2.07076 -0.00018 -0.00040 -0.00034 -0.00073 2.07003 R7 2.06480 -0.00007 -0.00077 0.00042 -0.00035 2.06445 R8 2.89229 0.00190 -0.00115 0.00953 0.00836 2.90066 R9 2.07003 -0.00016 -0.00058 -0.00010 -0.00068 2.06935 R10 2.06254 0.00008 -0.00120 0.00137 0.00017 2.06271 R11 2.88376 -0.00294 -0.00179 -0.01269 -0.01435 2.86942 R12 2.07291 -0.00050 0.00056 -0.00243 -0.00187 2.07104 R13 2.06913 -0.00079 -0.00028 -0.00279 -0.00307 2.06606 R14 2.89343 -0.00274 -0.00010 -0.01329 -0.01326 2.88018 R15 2.06092 -0.00059 -0.00567 0.00271 -0.00296 2.05796 R16 2.81035 0.01737 0.02805 0.03328 0.06133 2.87168 R17 2.89839 -0.00091 0.00162 -0.00555 -0.00393 2.89447 R18 2.07747 -0.00078 0.00066 -0.00359 -0.00293 2.07454 R19 2.06665 -0.00017 -0.00067 -0.00004 -0.00072 2.06594 R20 2.06191 0.00011 -0.00126 0.00152 0.00026 2.06218 R21 2.06209 -0.00016 0.00043 -0.00100 -0.00057 2.06152 R22 1.84834 0.00033 0.00801 -0.00605 0.00196 1.85029 R23 1.86395 -0.00728 -0.03817 0.00928 -0.02889 1.83506 A1 1.97337 0.00006 0.00062 -0.00108 -0.00049 1.97288 A2 1.91135 -0.00007 0.00146 -0.00008 0.00139 1.91274 A3 1.93062 0.00011 0.00183 -0.00231 -0.00049 1.93013 A4 1.89788 0.00012 -0.00052 0.00358 0.00306 1.90094 A5 1.88852 -0.00025 -0.00423 0.00031 -0.00391 1.88461 A6 1.85823 0.00003 0.00080 -0.00028 0.00050 1.85873 A7 1.93966 -0.00048 0.00003 -0.00058 -0.00068 1.93898 A8 1.91127 0.00024 0.00078 0.00046 0.00125 1.91253 A9 1.91759 0.00001 -0.00100 -0.00081 -0.00175 1.91584 A10 1.90964 0.00015 0.00093 0.00000 0.00096 1.91060 A11 1.92199 0.00013 -0.00103 -0.00008 -0.00108 1.92091 A12 1.86204 -0.00002 0.00033 0.00109 0.00141 1.86345 A13 1.93769 0.00012 0.00114 -0.00001 0.00109 1.93878 A14 1.91337 -0.00007 0.00150 -0.00126 0.00028 1.91364 A15 1.93627 0.00006 0.00174 -0.00202 -0.00029 1.93598 A16 1.91018 0.00011 -0.00022 0.00173 0.00149 1.91167 A17 1.90277 -0.00027 -0.00490 0.00199 -0.00288 1.89988 A18 1.86190 0.00004 0.00070 -0.00037 0.00030 1.86219 A19 1.92627 -0.00129 -0.00843 -0.00625 -0.01446 1.91181 A20 1.91280 0.00025 -0.00109 0.00183 0.00070 1.91350 A21 1.93068 0.00021 0.00113 0.00021 0.00127 1.93195 A22 1.90508 0.00037 0.00485 -0.00212 0.00261 1.90768 A23 1.91743 0.00049 0.00298 0.00108 0.00391 1.92134 A24 1.87060 0.00002 0.00101 0.00557 0.00655 1.87716 A25 1.98163 0.00189 0.00802 0.01009 0.01774 1.99937 A26 1.93128 0.00063 0.00936 0.01364 0.02155 1.95284 A27 1.92770 -0.00075 -0.00226 -0.00850 -0.01066 1.91704 A28 1.91579 0.00043 0.00862 0.01177 0.01892 1.93471 A29 1.88530 -0.00106 -0.00010 -0.01357 -0.01356 1.87174 A30 1.81422 -0.00148 -0.02570 -0.01637 -0.04162 1.77260 A31 1.89327 -0.00107 -0.00773 -0.00655 -0.01409 1.87918 A32 1.94831 0.00010 0.00288 -0.00233 0.00045 1.94876 A33 1.88045 0.00024 -0.00183 0.00259 0.00076 1.88121 A34 1.96592 0.00069 0.00169 0.00303 0.00459 1.97051 A35 1.87438 0.00017 0.00313 0.00109 0.00412 1.87850 A36 1.89822 -0.00015 0.00182 0.00236 0.00418 1.90240 A37 1.93405 0.00007 0.00021 0.00130 0.00150 1.93556 A38 1.91981 -0.00046 -0.00312 -0.00133 -0.00446 1.91535 A39 1.96057 -0.00017 0.00378 -0.00536 -0.00159 1.95898 A40 1.88171 0.00024 0.00078 0.00189 0.00267 1.88438 A41 1.88458 0.00019 0.00006 0.00266 0.00271 1.88729 A42 1.88051 0.00015 -0.00181 0.00119 -0.00062 1.87989 A43 1.95571 0.00151 0.02208 -0.00418 0.01720 1.97291 A44 1.97016 0.00035 0.01889 -0.01067 0.00753 1.97769 A45 1.87901 -0.00025 -0.01390 0.02050 0.00542 1.88443 D1 -0.96673 -0.00015 -0.00223 -0.00183 -0.00406 -0.97079 D2 1.14510 -0.00012 -0.00054 -0.00190 -0.00246 1.14264 D3 -3.09834 0.00000 -0.00026 -0.00078 -0.00104 -3.09938 D4 1.15253 -0.00002 -0.00145 0.00196 0.00053 1.15306 D5 -3.01883 0.00002 0.00025 0.00190 0.00213 -3.01670 D6 -0.97908 0.00014 0.00053 0.00301 0.00354 -0.97554 D7 -3.08787 0.00005 0.00146 0.00021 0.00169 -3.08619 D8 -0.97605 0.00008 0.00315 0.00014 0.00329 -0.97276 D9 1.06370 0.00021 0.00343 0.00126 0.00470 1.06841 D10 0.94539 -0.00019 -0.00035 0.00102 0.00074 0.94613 D11 3.12158 -0.00000 -0.00174 -0.00139 -0.00311 3.11847 D12 -1.07859 0.00003 0.00103 0.00178 0.00278 -1.07582 D13 -1.18145 -0.00022 -0.00224 -0.00071 -0.00289 -1.18434 D14 0.99474 -0.00003 -0.00363 -0.00312 -0.00674 0.98800 D15 3.07775 0.00001 -0.00086 0.00005 -0.00086 3.07690 D16 3.09009 -0.00019 -0.00064 -0.00242 -0.00301 3.08708 D17 -1.01691 -0.00000 -0.00203 -0.00483 -0.00685 -1.02376 D18 1.06611 0.00004 0.00074 -0.00166 -0.00097 1.06514 D19 0.95802 0.00027 0.00307 -0.00020 0.00283 0.96085 D20 -1.15461 0.00010 0.00162 -0.00153 0.00007 -1.15453 D21 3.07671 0.00005 -0.00118 0.00093 -0.00029 3.07642 D22 -1.15477 0.00018 0.00146 -0.00040 0.00106 -1.15371 D23 3.01580 0.00001 0.00002 -0.00173 -0.00170 3.01410 D24 0.96393 -0.00004 -0.00279 0.00073 -0.00206 0.96187 D25 3.08707 0.00004 0.00111 -0.00168 -0.00058 3.08649 D26 0.97445 -0.00013 -0.00033 -0.00300 -0.00334 0.97111 D27 -1.07742 -0.00018 -0.00314 -0.00055 -0.00370 -1.08112 D28 -0.96456 0.00004 -0.00056 0.00323 0.00260 -0.96196 D29 1.13406 -0.00015 -0.00062 -0.00216 -0.00275 1.13130 D30 -3.09029 0.00015 0.00062 0.00593 0.00650 -3.08379 D31 1.14993 0.00011 0.00190 0.00280 0.00464 1.15457 D32 -3.03464 -0.00009 0.00184 -0.00259 -0.00071 -3.03535 D33 -0.97579 0.00021 0.00308 0.00549 0.00854 -0.96725 D34 -3.10279 0.00007 -0.00019 0.00444 0.00420 -3.09859 D35 -1.00417 -0.00013 -0.00025 -0.00095 -0.00115 -1.00532 D36 1.05467 0.00018 0.00100 0.00713 0.00810 1.06277 D37 0.99385 0.00101 0.00636 0.00550 0.01215 1.00600 D38 -1.16945 -0.00147 -0.01694 -0.02824 -0.04549 -1.21494 D39 3.11448 0.00041 0.01019 -0.01129 -0.00100 3.11349 D40 -1.10940 0.00127 0.00983 0.00848 0.01858 -1.09082 D41 3.01048 -0.00121 -0.01347 -0.02526 -0.03906 2.97142 D42 1.01123 0.00067 0.01365 -0.00831 0.00544 1.01667 D43 3.12739 0.00075 0.00420 0.00236 0.00681 3.13420 D44 0.96409 -0.00172 -0.01911 -0.03138 -0.05083 0.91325 D45 -1.03516 0.00015 0.00802 -0.01443 -0.00634 -1.04150 D46 -0.96492 -0.00108 -0.00634 -0.00801 -0.01461 -0.97954 D47 -3.13064 -0.00090 -0.00554 -0.00231 -0.00807 -3.13871 D48 1.06299 -0.00125 -0.01079 -0.00777 -0.01879 1.04419 D49 1.20677 0.00148 0.01719 0.02645 0.04387 1.25065 D50 -0.95894 0.00165 0.01798 0.03215 0.05042 -0.90852 D51 -3.04850 0.00130 0.01273 0.02670 0.03969 -3.00881 D52 -3.10907 -0.00061 -0.00867 0.00600 -0.00278 -3.11185 D53 1.00840 -0.00043 -0.00788 0.01170 0.00377 1.01216 D54 -1.08116 -0.00078 -0.01313 0.00624 -0.00696 -1.08812 D55 -1.08593 -0.00103 -0.01048 0.00030 -0.01034 -1.09627 D56 1.03904 0.00003 -0.00077 0.01621 0.01586 1.05490 D57 1.09078 0.00012 -0.00198 -0.00184 -0.00419 1.08658 D58 -3.06744 0.00118 0.00772 0.01407 0.02200 -3.04543 D59 3.12524 -0.00058 -0.00519 -0.00238 -0.00791 3.11733 D60 -1.03297 0.00048 0.00452 0.01353 0.01829 -1.01468 D61 -1.07592 0.00040 0.00403 -0.00085 0.00315 -1.07277 D62 1.00309 0.00045 0.00314 0.00145 0.00456 1.00765 D63 3.09763 0.00022 0.00123 -0.00148 -0.00029 3.09735 D64 1.05910 -0.00042 -0.00269 -0.00894 -0.01159 1.04751 D65 3.13810 -0.00036 -0.00358 -0.00664 -0.01017 3.12793 D66 -1.05053 -0.00059 -0.00549 -0.00957 -0.01502 -1.06555 D67 3.13480 0.00013 0.00341 -0.00415 -0.00074 3.13406 D68 -1.06938 0.00018 0.00252 -0.00184 0.00067 -1.06870 D69 1.02517 -0.00005 0.00061 -0.00477 -0.00417 1.02100 Item Value Threshold Converged? Maximum Force 0.017369 0.000450 NO RMS Force 0.001756 0.000300 NO Maximum Displacement 0.047131 0.001800 NO RMS Displacement 0.009092 0.001200 NO Predicted change in Energy=-1.181675D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005637 -0.009370 0.005346 2 6 0 -0.009488 -0.009352 1.535788 3 6 0 1.417161 -0.012080 2.090287 4 6 0 2.231292 1.160300 1.525645 5 6 0 2.197743 1.117644 0.008186 6 6 0 0.799066 1.159807 -0.595865 7 6 0 0.809208 1.110817 -2.126733 8 1 0 1.282948 0.192761 -2.484412 9 1 0 -0.214981 1.129736 -2.502924 10 1 0 1.338878 1.958621 -2.563491 11 1 0 0.324803 2.095181 -0.271346 12 1 0 2.765441 0.276490 -0.386986 13 8 0 2.968752 2.298387 -0.558088 14 1 0 2.577671 3.162865 -0.316358 15 1 0 3.903576 2.308527 -0.295456 16 1 0 1.801348 2.107378 1.871026 17 1 0 3.264877 1.118855 1.879650 18 1 0 1.909543 -0.956281 1.834970 19 1 0 1.412047 0.054336 3.179790 20 1 0 -0.541666 0.875488 1.901532 21 1 0 -0.556263 -0.880542 1.903930 22 1 0 0.412463 -0.954123 -0.361177 23 1 0 -1.025405 0.049201 -0.381290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530447 0.000000 3 C 2.524152 1.530622 0.000000 4 C 2.946742 2.527703 1.534961 0.000000 5 C 2.474884 2.911281 2.494140 1.518430 0.000000 6 C 1.541419 2.562154 2.995125 2.559702 1.524123 7 C 2.542548 3.916516 4.406105 3.919775 2.546754 8 H 2.810729 4.227676 4.581249 4.232735 2.811637 9 H 2.762753 4.201303 5.006518 4.713232 3.482393 10 H 3.504230 4.742900 5.054448 4.260840 2.838735 11 H 2.148228 2.794019 3.348299 2.781704 2.131108 12 H 2.813274 3.388067 2.835140 2.173613 1.089028 13 O 3.806597 4.310439 3.841820 2.486168 1.519629 14 H 4.103662 4.492972 4.149579 2.742849 2.105375 15 H 4.554676 4.902865 4.154425 2.726054 2.102443 16 H 3.350608 2.805718 2.165127 1.095945 2.146363 17 H 3.934739 3.480310 2.176566 1.093314 2.154334 18 H 2.812842 2.160756 1.095054 2.163128 2.778735 19 H 3.477209 2.174295 1.091537 2.151863 3.436134 20 H 2.160051 1.095411 2.158798 2.812775 3.338826 21 H 2.160267 1.092458 2.164106 3.475428 3.895015 22 H 1.096223 2.160812 2.811857 3.367346 2.759687 23 H 1.092175 2.170416 3.475425 3.934084 3.417887 6 7 8 9 10 6 C 0.000000 7 C 1.531686 0.000000 8 H 2.176219 1.093248 0.000000 9 H 2.160110 1.091257 1.766934 0.000000 10 H 2.191131 1.090908 1.768514 1.762157 0.000000 11 H 1.097799 2.155478 3.071629 2.490662 2.510165 12 H 2.165758 2.747666 2.569823 3.753417 3.098681 13 O 2.450577 2.921404 3.314562 3.909513 2.606449 14 H 2.693288 3.258193 3.898498 4.088226 2.834506 15 H 3.323821 3.789882 4.016925 4.819231 3.441526 16 H 2.826306 4.237871 4.785847 4.914551 4.461048 17 H 3.494291 4.699093 4.881673 5.596114 4.914894 18 H 3.408804 4.602035 4.513311 5.261407 5.307426 19 H 3.981630 5.444149 5.667363 6.008074 6.051193 20 H 2.848752 4.255250 4.799149 4.423867 4.964479 21 H 3.499845 4.698538 4.877726 4.855724 5.622300 22 H 2.161767 2.745645 2.565387 3.053397 3.767294 23 H 2.146668 2.745798 3.126056 2.515090 3.741353 11 12 13 14 15 11 H 0.000000 12 H 3.045936 0.000000 13 O 2.667204 2.039284 0.000000 14 H 2.493469 2.893339 0.979133 0.000000 15 H 3.585208 2.330859 0.971069 1.577452 0.000000 16 H 2.601939 3.062719 2.701835 2.549780 3.025470 17 H 3.771476 2.469141 2.724252 3.077772 2.560144 18 H 4.032294 2.681301 4.176304 4.694888 4.378796 19 H 4.154213 3.821377 4.629344 4.821274 4.833884 20 H 2.638146 4.066088 4.516348 4.458855 5.161446 21 H 3.789859 4.197706 5.347228 5.576770 5.907421 22 H 3.051886 2.655481 4.141522 4.651852 4.778815 23 H 2.453810 3.797658 4.587307 4.762487 5.422802 16 17 18 19 20 16 H 0.000000 17 H 1.766117 0.000000 18 H 3.065781 2.478935 0.000000 19 H 2.465644 2.501309 1.754249 0.000000 20 H 2.647299 3.814377 3.060758 2.474920 0.000000 21 H 3.806189 4.312690 2.467933 2.525086 1.756093 22 H 4.035408 4.177896 2.657878 3.815050 3.062301 23 H 4.159273 4.966139 3.812706 4.315379 2.475486 21 22 23 21 H 0.000000 22 H 2.464661 0.000000 23 H 2.511324 1.753433 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.676438 1.481392 0.096041 2 6 0 1.947061 0.726144 -0.300678 3 6 0 1.957549 -0.684531 0.293197 4 6 0 0.691927 -1.458757 -0.100354 5 6 0 -0.536470 -0.665400 0.308615 6 6 0 -0.615060 0.733907 -0.290314 7 6 0 -1.865463 1.501280 0.149790 8 1 0 -1.888868 1.618312 1.236503 9 1 0 -1.862655 2.497298 -0.296062 10 1 0 -2.785623 1.002562 -0.157887 11 1 0 -0.626973 0.627736 -1.382902 12 1 0 -0.656082 -0.631245 1.390515 13 8 0 -1.793674 -1.407344 -0.113557 14 1 0 -1.867873 -1.514276 -1.084001 15 1 0 -1.875829 -2.285925 0.291808 16 1 0 0.677926 -1.614626 -1.185068 17 1 0 0.678125 -2.443482 0.374473 18 1 0 2.025202 -0.624037 1.384483 19 1 0 2.832249 -1.243245 -0.044729 20 1 0 2.010918 0.663165 -1.392411 21 1 0 2.826485 1.280575 0.035006 22 1 0 0.675574 1.656373 1.178208 23 1 0 0.650920 2.465356 -0.377255 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6207361 1.8595491 1.1833183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.8105773633 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999990 0.000375 -0.000406 0.004521 Ang= 0.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6949452. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1324 326. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1265 670. Error on total polarization charges = 0.01099 SCF Done: E(RB3LYP) = -350.929333031 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0047 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 -0.000728192 -0.000986864 0.000523012 2 6 0.000205474 0.000442784 -0.000048483 3 6 -0.000741672 -0.001050457 0.000390823 4 6 0.001670604 0.002200178 -0.001543193 5 6 -0.008349055 -0.009644460 0.005932645 6 6 0.002482894 0.001861939 -0.001129392 7 6 -0.000108423 -0.000288759 0.000043896 8 1 -0.000064005 0.000026676 0.000026342 9 1 -0.000042666 -0.000068068 -0.000051165 10 1 -0.000070195 -0.000027411 0.000040134 11 1 -0.000139395 -0.000383639 0.000139219 12 1 0.001039082 0.000695599 -0.000665609 13 8 -0.000321338 0.009801221 -0.004470744 14 1 0.000226560 -0.001513395 -0.000476913 15 1 0.005265592 -0.000710798 0.001190914 16 1 -0.000197790 -0.000440640 0.000074176 17 1 -0.000334574 -0.000359637 0.000045458 18 1 0.000172594 0.000195779 0.000022316 19 1 0.000078344 0.000143208 0.000062040 20 1 -0.000062390 -0.000038955 -0.000006013 21 1 0.000050828 -0.000085123 0.000032977 22 1 0.000042035 0.000183333 -0.000074862 23 1 -0.000074311 0.000047490 -0.000057576 ------------------------------------------------------------------- Cartesian Forces: Max 0.009801221 RMS 0.002328147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009903329 RMS 0.001004573 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.44D-03 DEPred=-1.18D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 8.4853D-01 4.7538D-01 Trust test= 1.22D+00 RLast= 1.58D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00502 0.00547 0.00641 0.01152 Eigenvalues --- 0.01867 0.01962 0.03496 0.03667 0.03785 Eigenvalues --- 0.03884 0.04132 0.04224 0.04411 0.04794 Eigenvalues --- 0.04872 0.05393 0.05440 0.05649 0.05654 Eigenvalues --- 0.06021 0.06226 0.07074 0.07793 0.08072 Eigenvalues --- 0.08074 0.08374 0.08598 0.09435 0.12026 Eigenvalues --- 0.12996 0.14807 0.15835 0.16000 0.16000 Eigenvalues --- 0.16006 0.16301 0.16879 0.17420 0.19567 Eigenvalues --- 0.22334 0.27269 0.27655 0.27949 0.29068 Eigenvalues --- 0.29330 0.29367 0.30208 0.33734 0.33903 Eigenvalues --- 0.33962 0.34077 0.34087 0.34139 0.34216 Eigenvalues --- 0.34270 0.34347 0.34363 0.34421 0.34453 Eigenvalues --- 0.34758 0.50419 0.57451 RFO step: Lambda=-4.31950251D-04 EMin= 3.54974154D-03 Quartic linear search produced a step of 0.47857. Iteration 1 RMS(Cart)= 0.00803493 RMS(Int)= 0.00014965 Iteration 2 RMS(Cart)= 0.00008695 RMS(Int)= 0.00012217 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89213 0.00008 -0.00077 0.00098 0.00012 2.89225 R2 2.91286 0.00097 0.00329 0.00319 0.00648 2.91934 R3 2.07156 -0.00012 -0.00034 -0.00042 -0.00077 2.07079 R4 2.06391 0.00010 0.00003 0.00015 0.00018 2.06410 R5 2.89246 -0.00005 -0.00110 0.00063 -0.00054 2.89191 R6 2.07003 -0.00001 -0.00035 0.00008 -0.00027 2.06975 R7 2.06445 0.00006 -0.00017 0.00017 0.00001 2.06445 R8 2.90066 0.00080 0.00400 0.00121 0.00521 2.90587 R9 2.06935 -0.00008 -0.00033 -0.00029 -0.00061 2.06874 R10 2.06271 0.00006 0.00008 -0.00002 0.00006 2.06277 R11 2.86942 -0.00104 -0.00687 -0.00182 -0.00860 2.86081 R12 2.07104 -0.00029 -0.00090 -0.00062 -0.00151 2.06953 R13 2.06606 -0.00028 -0.00147 -0.00045 -0.00191 2.06415 R14 2.88018 -0.00106 -0.00634 -0.00203 -0.00829 2.87189 R15 2.05796 0.00025 -0.00142 0.00070 -0.00072 2.05725 R16 2.87168 0.00990 0.02935 0.02524 0.05459 2.92627 R17 2.89447 -0.00006 -0.00188 0.00102 -0.00086 2.89361 R18 2.07454 -0.00022 -0.00140 -0.00003 -0.00144 2.07310 R19 2.06594 -0.00007 -0.00034 -0.00026 -0.00060 2.06534 R20 2.06218 0.00006 0.00013 -0.00007 0.00005 2.06223 R21 2.06152 -0.00006 -0.00027 -0.00001 -0.00029 2.06123 R22 1.85029 -0.00154 0.00094 -0.00291 -0.00197 1.84832 R23 1.83506 0.00539 -0.01383 0.01904 0.00521 1.84027 A1 1.97288 -0.00015 -0.00023 0.00045 0.00019 1.97307 A2 1.91274 0.00013 0.00067 0.00080 0.00150 1.91424 A3 1.93013 0.00008 -0.00024 0.00132 0.00106 1.93120 A4 1.90094 -0.00010 0.00146 -0.00324 -0.00178 1.89916 A5 1.88461 0.00005 -0.00187 0.00022 -0.00163 1.88298 A6 1.85873 -0.00001 0.00024 0.00038 0.00061 1.85934 A7 1.93898 -0.00004 -0.00032 0.00184 0.00148 1.94046 A8 1.91253 0.00002 0.00060 0.00001 0.00061 1.91314 A9 1.91584 0.00001 -0.00084 -0.00057 -0.00138 1.91445 A10 1.91060 0.00006 0.00046 0.00081 0.00127 1.91187 A11 1.92091 -0.00004 -0.00052 -0.00163 -0.00213 1.91877 A12 1.86345 -0.00000 0.00067 -0.00055 0.00011 1.86356 A13 1.93878 -0.00013 0.00052 -0.00110 -0.00062 1.93816 A14 1.91364 0.00013 0.00013 0.00270 0.00287 1.91651 A15 1.93598 0.00015 -0.00014 0.00156 0.00140 1.93737 A16 1.91167 -0.00009 0.00071 -0.00251 -0.00180 1.90988 A17 1.89988 -0.00005 -0.00138 -0.00137 -0.00273 1.89716 A18 1.86219 -0.00000 0.00014 0.00072 0.00085 1.86305 A19 1.91181 -0.00016 -0.00692 0.00006 -0.00673 1.90508 A20 1.91350 -0.00013 0.00033 -0.00430 -0.00401 1.90949 A21 1.93195 -0.00020 0.00061 -0.00325 -0.00267 1.92928 A22 1.90768 0.00014 0.00125 0.00293 0.00412 1.91180 A23 1.92134 0.00025 0.00187 0.00238 0.00414 1.92548 A24 1.87716 0.00012 0.00314 0.00225 0.00537 1.88253 A25 1.99937 0.00061 0.00849 0.00457 0.01285 2.01222 A26 1.95284 0.00014 0.01031 0.00262 0.01210 1.96493 A27 1.91704 -0.00043 -0.00510 -0.00411 -0.00912 1.90792 A28 1.93471 0.00003 0.00905 0.00191 0.01009 1.94481 A29 1.87174 -0.00015 -0.00649 0.00020 -0.00620 1.86554 A30 1.77260 -0.00034 -0.01992 -0.00682 -0.02649 1.74611 A31 1.87918 -0.00021 -0.00674 -0.00001 -0.00664 1.87254 A32 1.94876 -0.00016 0.00021 -0.00198 -0.00180 1.94695 A33 1.88121 -0.00007 0.00036 -0.00482 -0.00446 1.87675 A34 1.97051 0.00039 0.00219 0.00337 0.00547 1.97598 A35 1.87850 -0.00002 0.00197 0.00110 0.00301 1.88151 A36 1.90240 0.00006 0.00200 0.00204 0.00402 1.90643 A37 1.93556 0.00001 0.00072 -0.00031 0.00041 1.93597 A38 1.91535 0.00004 -0.00213 0.00086 -0.00128 1.91407 A39 1.95898 -0.00004 -0.00076 0.00083 0.00007 1.95905 A40 1.88438 -0.00004 0.00128 -0.00112 0.00016 1.88454 A41 1.88729 0.00004 0.00129 -0.00018 0.00112 1.88840 A42 1.87989 -0.00000 -0.00029 -0.00017 -0.00047 1.87943 A43 1.97291 -0.00020 0.00823 -0.00141 0.00673 1.97963 A44 1.97769 -0.00056 0.00360 -0.00266 0.00084 1.97853 A45 1.88443 0.00061 0.00259 0.00340 0.00582 1.89025 D1 -0.97079 0.00002 -0.00194 0.00207 0.00015 -0.97064 D2 1.14264 0.00008 -0.00118 0.00428 0.00310 1.14574 D3 -3.09938 0.00009 -0.00050 0.00329 0.00279 -3.09659 D4 1.15306 -0.00011 0.00025 -0.00121 -0.00094 1.15212 D5 -3.01670 -0.00005 0.00102 0.00101 0.00202 -3.01468 D6 -0.97554 -0.00004 0.00170 0.00001 0.00171 -0.97383 D7 -3.08619 0.00000 0.00081 0.00052 0.00135 -3.08483 D8 -0.97276 0.00007 0.00157 0.00273 0.00431 -0.96845 D9 1.06841 0.00008 0.00225 0.00174 0.00400 1.07240 D10 0.94613 -0.00017 0.00035 -0.00626 -0.00584 0.94029 D11 3.11847 0.00007 -0.00149 -0.00331 -0.00477 3.11370 D12 -1.07582 -0.00000 0.00133 -0.00507 -0.00374 -1.07956 D13 -1.18434 -0.00017 -0.00139 -0.00526 -0.00660 -1.19094 D14 0.98800 0.00007 -0.00323 -0.00232 -0.00553 0.98247 D15 3.07690 0.00000 -0.00041 -0.00408 -0.00450 3.07240 D16 3.08708 -0.00014 -0.00144 -0.00413 -0.00553 3.08155 D17 -1.02376 0.00010 -0.00328 -0.00119 -0.00446 -1.02822 D18 1.06514 0.00003 -0.00046 -0.00295 -0.00343 1.06171 D19 0.96085 0.00002 0.00135 0.00015 0.00148 0.96233 D20 -1.15453 0.00013 0.00003 0.00221 0.00222 -1.15231 D21 3.07642 -0.00003 -0.00014 -0.00128 -0.00145 3.07497 D22 -1.15371 -0.00002 0.00051 -0.00159 -0.00109 -1.15480 D23 3.01410 0.00009 -0.00081 0.00046 -0.00034 3.01375 D24 0.96187 -0.00007 -0.00099 -0.00303 -0.00402 0.95785 D25 3.08649 -0.00003 -0.00028 -0.00044 -0.00073 3.08576 D26 0.97111 0.00008 -0.00160 0.00161 0.00001 0.97112 D27 -1.08112 -0.00008 -0.00177 -0.00188 -0.00366 -1.08478 D28 -0.96196 0.00010 0.00124 0.00149 0.00267 -0.95929 D29 1.13130 0.00009 -0.00132 0.00248 0.00116 1.13246 D30 -3.08379 0.00002 0.00311 0.00058 0.00365 -3.08014 D31 1.15457 0.00011 0.00222 0.00249 0.00466 1.15924 D32 -3.03535 0.00011 -0.00034 0.00347 0.00315 -3.03220 D33 -0.96725 0.00004 0.00409 0.00158 0.00564 -0.96161 D34 -3.09859 0.00003 0.00201 0.00118 0.00316 -3.09543 D35 -1.00532 0.00002 -0.00055 0.00217 0.00164 -1.00368 D36 1.06277 -0.00004 0.00388 0.00028 0.00414 1.06691 D37 1.00600 0.00030 0.00581 -0.00166 0.00432 1.01032 D38 -1.21494 -0.00039 -0.02177 -0.01051 -0.03245 -1.24740 D39 3.11349 0.00020 -0.00048 -0.00131 -0.00174 3.11175 D40 -1.09082 0.00047 0.00889 0.00177 0.01081 -1.08000 D41 2.97142 -0.00021 -0.01869 -0.00708 -0.02596 2.94547 D42 1.01667 0.00037 0.00260 0.00212 0.00476 1.02143 D43 3.13420 0.00010 0.00326 -0.00413 -0.00073 3.13347 D44 0.91325 -0.00059 -0.02433 -0.01298 -0.03750 0.87575 D45 -1.04150 -0.00000 -0.00303 -0.00378 -0.00679 -1.04829 D46 -0.97954 -0.00025 -0.00699 0.00449 -0.00265 -0.98219 D47 -3.13871 -0.00016 -0.00386 0.00478 0.00081 -3.13789 D48 1.04419 -0.00045 -0.00899 -0.00058 -0.00970 1.03450 D49 1.25065 0.00048 0.02100 0.01359 0.03470 1.28534 D50 -0.90852 0.00057 0.02413 0.01388 0.03816 -0.87036 D51 -3.00881 0.00028 0.01899 0.00852 0.02765 -2.98116 D52 -3.11185 0.00001 -0.00133 0.00662 0.00523 -3.10662 D53 1.01216 0.00010 0.00180 0.00691 0.00870 1.02086 D54 -1.08812 -0.00019 -0.00333 0.00155 -0.00181 -1.08993 D55 -1.09627 -0.00021 -0.00495 0.00826 0.00331 -1.09297 D56 1.05490 0.00002 0.00759 0.00961 0.01727 1.07217 D57 1.08658 0.00018 -0.00201 0.01144 0.00938 1.09597 D58 -3.04543 0.00040 0.01053 0.01279 0.02335 -3.02208 D59 3.11733 -0.00000 -0.00378 0.01059 0.00674 3.12407 D60 -1.01468 0.00022 0.00875 0.01194 0.02071 -0.99397 D61 -1.07277 -0.00001 0.00151 -0.00618 -0.00469 -1.07746 D62 1.00765 -0.00003 0.00218 -0.00721 -0.00505 1.00259 D63 3.09735 -0.00004 -0.00014 -0.00631 -0.00646 3.09088 D64 1.04751 -0.00012 -0.00554 -0.00521 -0.01074 1.03677 D65 3.12793 -0.00014 -0.00487 -0.00625 -0.01111 3.11682 D66 -1.06555 -0.00014 -0.00719 -0.00534 -0.01252 -1.07807 D67 3.13406 0.00014 -0.00035 -0.00030 -0.00065 3.13341 D68 -1.06870 0.00011 0.00032 -0.00134 -0.00101 -1.06972 D69 1.02100 0.00011 -0.00200 -0.00043 -0.00242 1.01858 Item Value Threshold Converged? Maximum Force 0.009903 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.036358 0.001800 NO RMS Displacement 0.008060 0.001200 NO Predicted change in Energy=-3.777176D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010561 -0.009320 0.006598 2 6 0 -0.012163 -0.009379 1.537108 3 6 0 1.414200 -0.016021 2.091513 4 6 0 2.231613 1.157768 1.527038 5 6 0 2.188614 1.111019 0.014494 6 6 0 0.798343 1.160081 -0.597338 7 6 0 0.810006 1.104841 -2.127529 8 1 0 1.287183 0.187443 -2.481338 9 1 0 -0.214430 1.118173 -2.503369 10 1 0 1.335357 1.953543 -2.567370 11 1 0 0.321956 2.093579 -0.273095 12 1 0 2.774732 0.290193 -0.395219 13 8 0 2.974718 2.316202 -0.557763 14 1 0 2.591650 3.182105 -0.312546 15 1 0 3.916121 2.316644 -0.308566 16 1 0 1.801349 2.102217 1.876656 17 1 0 3.264590 1.109656 1.878841 18 1 0 1.907232 -0.959386 1.835746 19 1 0 1.410824 0.051791 3.180970 20 1 0 -0.543825 0.875010 1.904258 21 1 0 -0.558736 -0.880979 1.904589 22 1 0 0.404935 -0.953945 -0.361996 23 1 0 -1.030331 0.053411 -0.379658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530511 0.000000 3 C 2.525244 1.530334 0.000000 4 C 2.949776 2.529203 1.537718 0.000000 5 C 2.468115 2.901218 2.486753 1.513877 0.000000 6 C 1.544851 2.565233 2.998735 2.562663 1.519737 7 C 2.543459 3.917527 4.407005 3.921687 2.547325 8 H 2.812948 4.227877 4.579136 4.230905 2.809759 9 H 2.759118 4.199731 5.005174 4.714750 3.480561 10 H 3.505658 4.745062 5.058714 4.266229 2.846738 11 H 2.147319 2.794800 3.351832 2.786218 2.128977 12 H 2.830022 3.404471 2.851079 2.177783 1.088648 13 O 3.826022 4.326462 3.859163 2.498113 1.548517 14 H 4.130200 4.515156 4.170599 2.758919 2.135133 15 H 4.574743 4.924258 4.178674 2.747727 2.131239 16 H 3.352421 2.804097 2.164020 1.095146 2.144783 17 H 3.934974 3.479387 2.176309 1.092301 2.152560 18 H 2.815375 2.162354 1.094730 2.163993 2.771770 19 H 3.478608 2.175067 1.091571 2.152295 3.428336 20 H 2.160445 1.095265 2.159366 2.815191 3.330635 21 H 2.159319 1.092460 2.162306 3.476360 3.884385 22 H 1.095816 2.161659 2.813898 3.371133 2.754512 23 H 1.092272 2.171313 3.476670 3.936416 3.411084 6 7 8 9 10 6 C 0.000000 7 C 1.531233 0.000000 8 H 2.175878 1.092931 0.000000 9 H 2.158800 1.091284 1.766800 0.000000 10 H 2.190660 1.090756 1.768850 1.761754 0.000000 11 H 1.097040 2.157480 3.072678 2.492638 2.512029 12 H 2.168795 2.743119 2.564225 3.750324 3.091403 13 O 2.464709 2.935565 3.328592 3.923177 2.618692 14 H 2.717653 3.283816 3.920879 4.115046 2.858648 15 H 3.337899 3.798032 4.020665 4.828555 3.448823 16 H 2.830952 4.243939 4.787780 4.921008 4.470864 17 H 3.495194 4.698512 4.875631 5.595303 4.919642 18 H 3.411990 4.601358 4.509644 5.257910 5.310332 19 H 3.984853 5.445187 5.665282 6.007523 6.055227 20 H 2.853184 4.259224 4.801956 4.426601 4.968904 21 H 3.502460 4.698395 4.877017 4.852345 5.623213 22 H 2.163161 2.742224 2.563736 3.043479 3.766012 23 H 2.148523 2.747253 3.131436 2.511884 3.740730 11 12 13 14 15 11 H 0.000000 12 H 3.046838 0.000000 13 O 2.677264 2.042334 0.000000 14 H 2.517530 2.898881 0.978090 0.000000 15 H 3.601255 2.327398 0.973827 1.582171 0.000000 16 H 2.609619 3.064690 2.710900 2.565802 3.048514 17 H 3.775980 2.466340 2.734377 3.090319 2.581872 18 H 4.034961 2.700224 4.194984 4.715457 4.400692 19 H 4.157535 3.834868 4.642354 4.837135 4.856227 20 H 2.641089 4.079513 4.529760 4.479744 5.183244 21 H 3.790240 4.215776 5.363808 5.599042 5.928507 22 H 3.049950 2.676738 4.163649 4.678791 4.798754 23 H 2.449963 3.812455 4.603516 4.786645 5.440098 16 17 18 19 20 16 H 0.000000 17 H 1.768122 0.000000 18 H 3.063707 2.474917 0.000000 19 H 2.461299 2.500214 1.754573 0.000000 20 H 2.647006 3.815721 3.062251 2.475547 0.000000 21 H 3.803977 4.310581 2.468174 2.525544 1.756052 22 H 4.037532 4.178209 2.662141 3.817843 3.062862 23 H 4.160165 4.966167 3.816156 4.317095 2.475476 21 22 23 21 H 0.000000 22 H 2.464019 0.000000 23 H 2.512622 1.753586 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.691268 1.478763 0.091046 2 6 0 1.954374 0.710022 -0.304004 3 6 0 1.954872 -0.698021 0.295443 4 6 0 0.680726 -1.465099 -0.095352 5 6 0 -0.531447 -0.653961 0.310251 6 6 0 -0.610649 0.739792 -0.290396 7 6 0 -1.851065 1.519365 0.154924 8 1 0 -1.870904 1.633621 1.241685 9 1 0 -1.836966 2.516464 -0.288354 10 1 0 -2.777302 1.032776 -0.153398 11 1 0 -0.622928 0.634261 -1.382279 12 1 0 -0.677365 -0.631122 1.388834 13 8 0 -1.816491 -1.403061 -0.120348 14 1 0 -1.892671 -1.519662 -1.088470 15 1 0 -1.914682 -2.275307 0.301414 16 1 0 0.669424 -1.623739 -1.178887 17 1 0 0.660191 -2.444948 0.386931 18 1 0 2.022852 -0.636759 1.386342 19 1 0 2.823204 -1.266737 -0.042326 20 1 0 2.018112 0.643595 -1.395393 21 1 0 2.838393 1.257706 0.030694 22 1 0 0.691760 1.658724 1.171984 23 1 0 0.672337 2.460453 -0.387476 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6105395 1.8526252 1.1789398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 424.1053159935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999991 0.000526 -0.000170 0.004164 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1380 103. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1513 270. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -350.929816206 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0048 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 -0.000333635 -0.000420714 0.000164573 2 6 0.000142480 -0.000042364 -0.000111401 3 6 -0.000244727 -0.000286815 0.000326710 4 6 0.000056808 0.000528910 -0.000647434 5 6 -0.002103559 -0.002749820 0.001655912 6 6 0.001104438 0.000579082 -0.000037531 7 6 -0.000174576 0.000087017 0.000164870 8 1 0.000036220 -0.000071669 -0.000005608 9 1 -0.000026753 -0.000112727 -0.000058930 10 1 0.000102815 -0.000008006 0.000108732 11 1 -0.000045178 0.000000226 -0.000008864 12 1 -0.000004103 -0.000546864 0.000209132 13 8 -0.000571772 0.005179000 -0.002818198 14 1 0.000304025 -0.001481302 0.000272681 15 1 0.001864936 -0.000544113 0.000768715 16 1 -0.000041695 -0.000048060 -0.000045686 17 1 -0.000007770 -0.000059228 -0.000016517 18 1 -0.000015056 -0.000016606 -0.000019341 19 1 -0.000019863 0.000033458 0.000011142 20 1 0.000007574 0.000034825 0.000022688 21 1 -0.000104051 -0.000040558 0.000039398 22 1 0.000034764 -0.000059946 0.000013572 23 1 0.000038680 0.000046275 0.000011386 ------------------------------------------------------------------- Cartesian Forces: Max 0.005179000 RMS 0.000931698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003922462 RMS 0.000427557 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.83D-04 DEPred=-3.78D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 8.4853D-01 3.5721D-01 Trust test= 1.28D+00 RLast= 1.19D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00355 0.00502 0.00549 0.00643 0.01109 Eigenvalues --- 0.01859 0.01973 0.03286 0.03658 0.03834 Eigenvalues --- 0.03911 0.04164 0.04284 0.04536 0.04812 Eigenvalues --- 0.04884 0.05396 0.05449 0.05658 0.05674 Eigenvalues --- 0.06035 0.06304 0.07182 0.07714 0.08069 Eigenvalues --- 0.08085 0.08371 0.08562 0.09454 0.12021 Eigenvalues --- 0.12970 0.13857 0.15510 0.16000 0.16001 Eigenvalues --- 0.16007 0.16165 0.16779 0.17471 0.17603 Eigenvalues --- 0.20509 0.27263 0.27654 0.27933 0.29063 Eigenvalues --- 0.29330 0.29378 0.30261 0.33732 0.33907 Eigenvalues --- 0.33964 0.34077 0.34087 0.34139 0.34218 Eigenvalues --- 0.34272 0.34349 0.34364 0.34422 0.34455 Eigenvalues --- 0.34759 0.44984 0.55073 RFO step: Lambda=-8.34864160D-05 EMin= 3.54691804D-03 Quartic linear search produced a step of 0.42727. Iteration 1 RMS(Cart)= 0.00490946 RMS(Int)= 0.00005973 Iteration 2 RMS(Cart)= 0.00004492 RMS(Int)= 0.00003148 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89225 -0.00005 0.00005 -0.00046 -0.00043 2.89182 R2 2.91934 0.00055 0.00277 0.00152 0.00429 2.92364 R3 2.07079 0.00006 -0.00033 0.00032 -0.00001 2.07078 R4 2.06410 -0.00004 0.00008 -0.00029 -0.00021 2.06388 R5 2.89191 -0.00008 -0.00023 -0.00035 -0.00060 2.89131 R6 2.06975 0.00002 -0.00012 0.00006 -0.00006 2.06969 R7 2.06445 0.00010 0.00000 0.00031 0.00031 2.06476 R8 2.90587 0.00047 0.00223 0.00180 0.00403 2.90989 R9 2.06874 0.00002 -0.00026 0.00013 -0.00013 2.06861 R10 2.06277 0.00001 0.00003 -0.00008 -0.00005 2.06272 R11 2.86081 -0.00041 -0.00368 -0.00133 -0.00499 2.85583 R12 2.06953 -0.00005 -0.00065 0.00005 -0.00059 2.06893 R13 2.06415 -0.00001 -0.00082 0.00013 -0.00069 2.06346 R14 2.87189 -0.00075 -0.00354 -0.00285 -0.00637 2.86552 R15 2.05725 0.00033 -0.00031 0.00076 0.00045 2.05770 R16 2.92627 0.00392 0.02332 0.00876 0.03208 2.95836 R17 2.89361 -0.00022 -0.00037 -0.00104 -0.00140 2.89221 R18 2.07310 0.00002 -0.00061 0.00023 -0.00038 2.07272 R19 2.06534 0.00006 -0.00026 0.00027 0.00002 2.06536 R20 2.06223 0.00005 0.00002 0.00009 0.00012 2.06234 R21 2.06123 0.00001 -0.00012 0.00008 -0.00004 2.06119 R22 1.84832 -0.00136 -0.00084 -0.00208 -0.00292 1.84540 R23 1.84027 0.00200 0.00223 -0.00035 0.00188 1.84215 A1 1.97307 -0.00006 0.00008 -0.00034 -0.00026 1.97281 A2 1.91424 0.00000 0.00064 0.00004 0.00068 1.91492 A3 1.93120 0.00003 0.00045 -0.00029 0.00016 1.93136 A4 1.89916 0.00004 -0.00076 0.00107 0.00031 1.89947 A5 1.88298 -0.00001 -0.00070 -0.00090 -0.00160 1.88139 A6 1.85934 0.00001 0.00026 0.00048 0.00074 1.86008 A7 1.94046 -0.00007 0.00063 -0.00031 0.00031 1.94077 A8 1.91314 0.00002 0.00026 -0.00026 0.00000 1.91314 A9 1.91445 0.00003 -0.00059 0.00048 -0.00010 1.91435 A10 1.91187 -0.00001 0.00054 -0.00095 -0.00041 1.91146 A11 1.91877 0.00006 -0.00091 0.00121 0.00031 1.91908 A12 1.86356 -0.00002 0.00005 -0.00018 -0.00013 1.86343 A13 1.93816 -0.00012 -0.00026 0.00013 -0.00015 1.93801 A14 1.91651 0.00001 0.00123 -0.00085 0.00039 1.91690 A15 1.93737 0.00004 0.00060 -0.00015 0.00044 1.93781 A16 1.90988 0.00003 -0.00077 0.00051 -0.00025 1.90962 A17 1.89716 0.00005 -0.00117 0.00013 -0.00102 1.89613 A18 1.86305 -0.00001 0.00036 0.00026 0.00062 1.86366 A19 1.90508 0.00011 -0.00288 0.00077 -0.00207 1.90301 A20 1.90949 -0.00003 -0.00171 0.00065 -0.00106 1.90843 A21 1.92928 -0.00006 -0.00114 -0.00016 -0.00131 1.92797 A22 1.91180 -0.00004 0.00176 -0.00060 0.00114 1.91295 A23 1.92548 -0.00003 0.00177 -0.00090 0.00084 1.92632 A24 1.88253 0.00005 0.00230 0.00022 0.00251 1.88505 A25 2.01222 0.00006 0.00549 -0.00199 0.00345 2.01566 A26 1.96493 -0.00009 0.00517 -0.00095 0.00400 1.96894 A27 1.90792 -0.00002 -0.00390 -0.00012 -0.00399 1.90393 A28 1.94481 -0.00001 0.00431 -0.00011 0.00400 1.94881 A29 1.86554 -0.00018 -0.00265 -0.00222 -0.00484 1.86070 A30 1.74611 0.00025 -0.01132 0.00648 -0.00478 1.74133 A31 1.87254 0.00006 -0.00284 -0.00017 -0.00298 1.86955 A32 1.94695 -0.00003 -0.00077 0.00003 -0.00074 1.94621 A33 1.87675 -0.00001 -0.00191 0.00100 -0.00090 1.87584 A34 1.97598 -0.00005 0.00234 -0.00137 0.00093 1.97691 A35 1.88151 0.00002 0.00129 0.00093 0.00220 1.88370 A36 1.90643 0.00002 0.00172 -0.00026 0.00145 1.90788 A37 1.93597 -0.00002 0.00018 -0.00047 -0.00029 1.93567 A38 1.91407 0.00011 -0.00055 0.00098 0.00044 1.91451 A39 1.95905 -0.00018 0.00003 -0.00145 -0.00142 1.95763 A40 1.88454 -0.00005 0.00007 -0.00011 -0.00004 1.88450 A41 1.88840 0.00006 0.00048 -0.00024 0.00024 1.88864 A42 1.87943 0.00009 -0.00020 0.00136 0.00116 1.88059 A43 1.97963 -0.00079 0.00287 -0.00828 -0.00545 1.97418 A44 1.97853 -0.00076 0.00036 -0.00782 -0.00750 1.97103 A45 1.89025 0.00058 0.00249 -0.00272 -0.00031 1.88995 D1 -0.97064 0.00002 0.00006 0.00069 0.00076 -0.96988 D2 1.14574 -0.00004 0.00133 -0.00087 0.00045 1.14619 D3 -3.09659 -0.00003 0.00119 -0.00096 0.00023 -3.09636 D4 1.15212 0.00003 -0.00040 0.00186 0.00147 1.15359 D5 -3.01468 -0.00002 0.00086 0.00030 0.00116 -3.01352 D6 -0.97383 -0.00002 0.00073 0.00021 0.00094 -0.97288 D7 -3.08483 0.00006 0.00058 0.00231 0.00289 -3.08194 D8 -0.96845 0.00000 0.00184 0.00074 0.00258 -0.96587 D9 1.07240 0.00001 0.00171 0.00065 0.00236 1.07477 D10 0.94029 0.00004 -0.00250 0.00315 0.00067 0.94096 D11 3.11370 -0.00001 -0.00204 0.00132 -0.00070 3.11300 D12 -1.07956 -0.00001 -0.00160 0.00166 0.00006 -1.07950 D13 -1.19094 0.00004 -0.00282 0.00256 -0.00025 -1.19119 D14 0.98247 0.00000 -0.00236 0.00073 -0.00162 0.98085 D15 3.07240 -0.00000 -0.00192 0.00107 -0.00086 3.07154 D16 3.08155 0.00002 -0.00236 0.00191 -0.00044 3.08111 D17 -1.02822 -0.00002 -0.00191 0.00009 -0.00181 -1.03003 D18 1.06171 -0.00003 -0.00147 0.00042 -0.00105 1.06066 D19 0.96233 -0.00005 0.00063 -0.00272 -0.00210 0.96023 D20 -1.15231 -0.00002 0.00095 -0.00288 -0.00194 -1.15425 D21 3.07497 -0.00004 -0.00062 -0.00257 -0.00320 3.07177 D22 -1.15480 -0.00002 -0.00047 -0.00156 -0.00203 -1.15682 D23 3.01375 0.00002 -0.00015 -0.00172 -0.00187 3.01189 D24 0.95785 -0.00001 -0.00172 -0.00141 -0.00313 0.95471 D25 3.08576 -0.00002 -0.00031 -0.00149 -0.00180 3.08395 D26 0.97112 0.00002 0.00001 -0.00165 -0.00165 0.96948 D27 -1.08478 -0.00001 -0.00156 -0.00134 -0.00291 -1.08770 D28 -0.95929 0.00002 0.00114 0.00064 0.00176 -0.95753 D29 1.13246 0.00001 0.00049 0.00077 0.00127 1.13372 D30 -3.08014 0.00002 0.00156 0.00136 0.00290 -3.07724 D31 1.15924 -0.00002 0.00199 0.00000 0.00198 1.16122 D32 -3.03220 -0.00003 0.00135 0.00013 0.00149 -3.03071 D33 -0.96161 -0.00002 0.00241 0.00072 0.00312 -0.95849 D34 -3.09543 0.00001 0.00135 0.00066 0.00200 -3.09343 D35 -1.00368 0.00001 0.00070 0.00080 0.00151 -1.00217 D36 1.06691 0.00002 0.00177 0.00138 0.00314 1.07005 D37 1.01032 0.00007 0.00185 0.00219 0.00408 1.01440 D38 -1.24740 0.00011 -0.01387 0.00509 -0.00882 -1.25621 D39 3.11175 -0.00013 -0.00074 -0.00214 -0.00287 3.10888 D40 -1.08000 0.00007 0.00462 0.00129 0.00595 -1.07406 D41 2.94547 0.00011 -0.01109 0.00419 -0.00695 2.93852 D42 1.02143 -0.00014 0.00203 -0.00304 -0.00100 1.02042 D43 3.13347 0.00005 -0.00031 0.00192 0.00164 3.13511 D44 0.87575 0.00009 -0.01602 0.00482 -0.01125 0.86450 D45 -1.04829 -0.00016 -0.00290 -0.00241 -0.00531 -1.05359 D46 -0.98219 -0.00004 -0.00113 -0.00379 -0.00496 -0.98715 D47 -3.13789 -0.00001 0.00035 -0.00280 -0.00248 -3.14038 D48 1.03450 -0.00002 -0.00414 -0.00225 -0.00643 1.02807 D49 1.28534 -0.00013 0.01483 -0.00706 0.00779 1.29314 D50 -0.87036 -0.00009 0.01631 -0.00607 0.01027 -0.86009 D51 -2.98116 -0.00010 0.01182 -0.00552 0.00633 -2.97483 D52 -3.10662 0.00007 0.00224 -0.00070 0.00152 -3.10510 D53 1.02086 0.00011 0.00372 0.00028 0.00400 1.02486 D54 -1.08993 0.00010 -0.00077 0.00084 0.00006 -1.08988 D55 -1.09297 0.00038 0.00141 0.02374 0.02514 -1.06783 D56 1.07217 -0.00009 0.00738 0.00693 0.01433 1.08650 D57 1.09597 0.00032 0.00401 0.01980 0.02380 1.11976 D58 -3.02208 -0.00014 0.00998 0.00298 0.01299 -3.00910 D59 3.12407 0.00036 0.00288 0.02167 0.02452 -3.13460 D60 -0.99397 -0.00010 0.00885 0.00485 0.01371 -0.98027 D61 -1.07746 -0.00004 -0.00200 -0.00244 -0.00445 -1.08191 D62 1.00259 -0.00004 -0.00216 -0.00224 -0.00441 0.99819 D63 3.09088 0.00003 -0.00276 -0.00080 -0.00356 3.08732 D64 1.03677 -0.00003 -0.00459 -0.00363 -0.00822 1.02855 D65 3.11682 -0.00002 -0.00475 -0.00344 -0.00818 3.10865 D66 -1.07807 0.00004 -0.00535 -0.00199 -0.00734 -1.08541 D67 3.13341 -0.00002 -0.00028 -0.00353 -0.00380 3.12961 D68 -1.06972 -0.00002 -0.00043 -0.00333 -0.00376 -1.07348 D69 1.01858 0.00005 -0.00103 -0.00189 -0.00292 1.01566 Item Value Threshold Converged? Maximum Force 0.003922 0.000450 NO RMS Force 0.000428 0.000300 NO Maximum Displacement 0.030525 0.001800 NO RMS Displacement 0.004907 0.001200 NO Predicted change in Energy=-8.329097D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011929 -0.010871 0.007258 2 6 0 -0.013568 -0.010749 1.537544 3 6 0 1.412315 -0.016426 2.092312 4 6 0 2.231015 1.157778 1.524764 5 6 0 2.184596 1.106795 0.015100 6 6 0 0.798425 1.160202 -0.597308 7 6 0 0.810533 1.103635 -2.126704 8 1 0 1.291999 0.188002 -2.479305 9 1 0 -0.213796 1.111961 -2.503155 10 1 0 1.333104 1.954400 -2.565812 11 1 0 0.321550 2.093039 -0.272568 12 1 0 2.775330 0.290730 -0.398110 13 8 0 2.976537 2.327243 -0.562923 14 1 0 2.601433 3.188578 -0.296393 15 1 0 3.920676 2.316621 -0.320500 16 1 0 1.800766 2.102079 1.873817 17 1 0 3.263979 1.107575 1.875175 18 1 0 1.905682 -0.960129 1.838739 19 1 0 1.409099 0.054755 3.181529 20 1 0 -0.545503 0.873489 1.904567 21 1 0 -0.560163 -0.882523 1.905067 22 1 0 0.402675 -0.955652 -0.361919 23 1 0 -1.031379 0.054113 -0.379149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530286 0.000000 3 C 2.525065 1.530014 0.000000 4 C 2.949469 2.530567 1.539850 0.000000 5 C 2.464541 2.898045 2.484523 1.511238 0.000000 6 C 1.547122 2.566720 2.999229 2.560374 1.516366 7 C 2.544084 3.917615 4.406447 3.918408 2.544677 8 H 2.814743 4.228366 4.577767 4.225493 2.804098 9 H 2.757477 4.198549 5.003580 4.712041 3.477631 10 H 3.506008 4.744772 5.058513 4.263058 2.846854 11 H 2.148476 2.795485 3.351458 2.784094 2.127527 12 H 2.832685 3.408167 2.855584 2.178416 1.088886 13 O 3.837032 4.338075 3.871673 2.506370 1.565495 14 H 4.142263 4.520758 4.170368 2.752812 2.145834 15 H 4.581487 4.934293 4.190065 2.757331 2.142494 16 H 3.351784 2.805160 2.164878 1.094831 2.143069 17 H 3.933397 3.479505 2.176967 1.091935 2.150570 18 H 2.816495 2.162304 1.094662 2.165630 2.770492 19 H 3.478451 2.175076 1.091545 2.153387 3.425559 20 H 2.160225 1.095234 2.158761 2.816758 3.328357 21 H 2.159169 1.092625 2.162372 3.478237 3.881116 22 H 1.095811 2.161957 2.815097 3.371793 2.751558 23 H 1.092159 2.171143 3.476311 3.935249 3.406768 6 7 8 9 10 6 C 0.000000 7 C 1.530490 0.000000 8 H 2.175018 1.092941 0.000000 9 H 2.158511 1.091345 1.766830 0.000000 10 H 2.188981 1.090732 1.768993 1.762534 0.000000 11 H 1.096836 2.157741 3.072561 2.494920 2.510265 12 H 2.168829 2.740306 2.557772 3.747067 3.089781 13 O 2.471303 2.938401 3.329646 3.926784 2.617527 14 H 2.730513 3.302174 3.934868 4.136140 2.877867 15 H 3.341014 3.795615 4.012655 4.827944 3.445019 16 H 2.828122 4.240474 4.782490 4.919011 4.466634 17 H 3.492120 4.694087 4.867835 5.591485 4.916071 18 H 3.414110 4.602522 4.510024 5.257165 5.312475 19 H 3.984287 5.443874 5.663613 6.005589 6.053623 20 H 2.854422 4.259454 4.802566 4.426614 4.968080 21 H 3.504335 4.698809 4.878447 4.850810 5.623286 22 H 2.165379 2.742531 2.565573 3.039729 3.767127 23 H 2.149235 2.747378 3.134752 2.509758 3.739434 11 12 13 14 15 11 H 0.000000 12 H 3.047149 0.000000 13 O 2.681066 2.053054 0.000000 14 H 2.529554 2.904843 0.976545 0.000000 15 H 3.606382 2.328534 0.974823 1.581547 0.000000 16 H 2.606747 3.064704 2.714929 2.555653 3.058607 17 H 3.773835 2.464516 2.741265 3.079813 2.591145 18 H 4.035955 2.706368 4.209694 4.717481 4.411304 19 H 4.155497 3.838761 4.652094 4.830988 4.867059 20 H 2.641780 4.082874 4.539457 4.484091 5.194257 21 H 3.791237 4.219794 5.376041 5.604996 5.938483 22 H 3.051079 2.680349 4.176430 4.691852 4.804770 23 H 2.449286 3.814104 4.611322 4.798860 5.444744 16 17 18 19 20 16 H 0.000000 17 H 1.769189 0.000000 18 H 3.064205 2.474206 0.000000 19 H 2.460701 2.501113 1.754898 0.000000 20 H 2.648652 3.816780 3.061829 2.474152 0.000000 21 H 3.805628 4.311084 2.467957 2.527021 1.756073 22 H 4.037683 4.177147 2.664947 3.819664 3.062965 23 H 4.158253 4.964057 3.817597 4.316754 2.474432 21 22 23 21 H 0.000000 22 H 2.464068 0.000000 23 H 2.513359 1.753977 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.703332 1.475084 0.089784 2 6 0 1.960833 0.697546 -0.305062 3 6 0 1.952281 -0.709856 0.295012 4 6 0 0.669717 -1.468521 -0.093053 5 6 0 -0.531360 -0.646149 0.313100 6 6 0 -0.605445 0.742923 -0.290520 7 6 0 -1.839287 1.530980 0.155572 8 1 0 -1.859037 1.642113 1.242669 9 1 0 -1.816985 2.529345 -0.284662 10 1 0 -2.768352 1.051302 -0.154981 11 1 0 -0.618117 0.636474 -1.382105 12 1 0 -0.683168 -0.624490 1.391134 13 8 0 -1.835358 -1.394102 -0.123853 14 1 0 -1.895784 -1.526983 -1.089426 15 1 0 -1.940424 -2.260093 0.311234 16 1 0 0.656396 -1.628103 -1.176110 17 1 0 0.642752 -2.446178 0.392520 18 1 0 2.023084 -0.648956 1.385683 19 1 0 2.814811 -1.285910 -0.045095 20 1 0 2.023616 0.629671 -1.396386 21 1 0 2.848773 1.239808 0.028619 22 1 0 0.705470 1.657438 1.170313 23 1 0 0.689402 2.455339 -0.391587 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6097050 1.8476343 1.1770113 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.7985951794 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999994 0.000355 -0.000099 0.003437 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6912972. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 322. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1195 618. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 343. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1301 301. Error on total polarization charges = 0.01095 SCF Done: E(RB3LYP) = -350.929926435 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0048 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 -0.000128227 0.000020328 -0.000054105 2 6 0.000020494 0.000014164 -0.000056939 3 6 0.000066813 0.000028884 0.000087688 4 6 -0.000200374 -0.000117355 0.000063516 5 6 -0.000074174 -0.000148293 0.000117212 6 6 0.000043516 -0.000208270 0.000143513 7 6 -0.000189229 0.000125676 -0.000073433 8 1 0.000018266 -0.000059658 -0.000042497 9 1 0.000035410 -0.000059279 -0.000063300 10 1 0.000045720 -0.000051345 0.000032810 11 1 -0.000050414 -0.000002466 0.000002717 12 1 -0.000044575 -0.000224358 0.000236032 13 8 -0.000374788 0.001131099 -0.001456278 14 1 0.000018907 -0.000401538 0.000570624 15 1 0.000755954 -0.000251643 0.000391097 16 1 -0.000025827 0.000027899 0.000027979 17 1 0.000047447 0.000067650 0.000083066 18 1 0.000019515 0.000015474 -0.000008353 19 1 0.000023674 0.000033695 -0.000013218 20 1 -0.000029802 0.000038061 0.000006222 21 1 -0.000022731 0.000027811 0.000024712 22 1 0.000037313 0.000005555 0.000007189 23 1 0.000007112 -0.000012092 -0.000026254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001456278 RMS 0.000275319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000828802 RMS 0.000139808 Search for a local minimum. Step number 5 out of a maximum of 138 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 1 2 3 4 5 DE= -1.10D-04 DEPred=-8.33D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.92D-02 DXNew= 8.4853D-01 2.0765D-01 Trust test= 1.32D+00 RLast= 6.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00353 0.00502 0.00549 0.00642 0.00897 Eigenvalues --- 0.01859 0.01978 0.03080 0.03653 0.03817 Eigenvalues --- 0.03980 0.04196 0.04279 0.04496 0.04805 Eigenvalues --- 0.04885 0.05401 0.05435 0.05657 0.05680 Eigenvalues --- 0.06020 0.06322 0.07227 0.07679 0.08057 Eigenvalues --- 0.08088 0.08363 0.08560 0.09453 0.12019 Eigenvalues --- 0.12997 0.13550 0.15392 0.15997 0.16001 Eigenvalues --- 0.16008 0.16038 0.16331 0.17429 0.18018 Eigenvalues --- 0.20443 0.27262 0.27646 0.27931 0.29056 Eigenvalues --- 0.29330 0.29391 0.30407 0.33689 0.33915 Eigenvalues --- 0.33962 0.34077 0.34086 0.34141 0.34220 Eigenvalues --- 0.34268 0.34351 0.34364 0.34424 0.34463 Eigenvalues --- 0.34761 0.41027 0.54517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.23854306D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.59726 -0.59726 Iteration 1 RMS(Cart)= 0.00446265 RMS(Int)= 0.00005059 Iteration 2 RMS(Cart)= 0.00004512 RMS(Int)= 0.00001611 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89182 0.00004 -0.00025 0.00033 0.00008 2.89190 R2 2.92364 -0.00003 0.00256 -0.00149 0.00107 2.92471 R3 2.07078 0.00001 -0.00001 -0.00002 -0.00003 2.07075 R4 2.06388 0.00000 -0.00013 0.00010 -0.00002 2.06386 R5 2.89131 0.00007 -0.00036 0.00058 0.00022 2.89152 R6 2.06969 0.00004 -0.00004 0.00013 0.00009 2.06979 R7 2.06476 0.00000 0.00019 -0.00014 0.00004 2.06481 R8 2.90989 -0.00010 0.00241 -0.00175 0.00066 2.91055 R9 2.06861 0.00001 -0.00008 0.00005 -0.00003 2.06858 R10 2.06272 -0.00002 -0.00003 -0.00004 -0.00007 2.06265 R11 2.85583 0.00015 -0.00298 0.00203 -0.00094 2.85488 R12 2.06893 0.00004 -0.00035 0.00028 -0.00007 2.06886 R13 2.06346 0.00007 -0.00041 0.00040 -0.00001 2.06344 R14 2.86552 0.00017 -0.00380 0.00269 -0.00111 2.86440 R15 2.05770 0.00005 0.00027 -0.00014 0.00013 2.05782 R16 2.95836 0.00076 0.01916 -0.00726 0.01190 2.97026 R17 2.89221 0.00013 -0.00084 0.00107 0.00023 2.89244 R18 2.07272 0.00003 -0.00023 0.00013 -0.00010 2.07262 R19 2.06536 0.00006 0.00001 0.00016 0.00017 2.06553 R20 2.06234 -0.00001 0.00007 -0.00007 -0.00000 2.06234 R21 2.06119 -0.00003 -0.00003 -0.00010 -0.00013 2.06106 R22 1.84540 -0.00020 -0.00174 0.00082 -0.00093 1.84448 R23 1.84215 0.00083 0.00112 0.00109 0.00222 1.84436 A1 1.97281 -0.00004 -0.00016 -0.00038 -0.00053 1.97227 A2 1.91492 0.00003 0.00041 -0.00021 0.00020 1.91512 A3 1.93136 0.00002 0.00009 0.00052 0.00061 1.93197 A4 1.89947 -0.00001 0.00018 -0.00053 -0.00035 1.89912 A5 1.88139 0.00001 -0.00095 0.00071 -0.00024 1.88115 A6 1.86008 -0.00000 0.00044 -0.00010 0.00034 1.86043 A7 1.94077 0.00006 0.00019 0.00017 0.00035 1.94113 A8 1.91314 -0.00002 0.00000 -0.00009 -0.00008 1.91305 A9 1.91435 -0.00001 -0.00006 0.00010 0.00004 1.91439 A10 1.91146 -0.00001 -0.00025 0.00023 -0.00001 1.91145 A11 1.91908 -0.00002 0.00018 -0.00026 -0.00007 1.91901 A12 1.86343 -0.00000 -0.00008 -0.00017 -0.00025 1.86318 A13 1.93801 -0.00000 -0.00009 -0.00032 -0.00041 1.93761 A14 1.91690 0.00001 0.00023 0.00034 0.00057 1.91747 A15 1.93781 0.00002 0.00026 0.00026 0.00052 1.93833 A16 1.90962 -0.00001 -0.00015 -0.00018 -0.00033 1.90929 A17 1.89613 -0.00003 -0.00061 -0.00008 -0.00069 1.89544 A18 1.86366 0.00000 0.00037 -0.00002 0.00035 1.86401 A19 1.90301 0.00003 -0.00124 0.00009 -0.00114 1.90187 A20 1.90843 -0.00000 -0.00064 -0.00009 -0.00073 1.90770 A21 1.92797 -0.00003 -0.00078 0.00061 -0.00018 1.92779 A22 1.91295 -0.00001 0.00068 -0.00015 0.00053 1.91348 A23 1.92632 0.00003 0.00050 0.00065 0.00114 1.92746 A24 1.88505 -0.00002 0.00150 -0.00112 0.00038 1.88543 A25 2.01566 -0.00007 0.00206 -0.00173 0.00031 2.01597 A26 1.96894 -0.00002 0.00239 -0.00171 0.00066 1.96960 A27 1.90393 -0.00009 -0.00238 0.00066 -0.00172 1.90221 A28 1.94881 -0.00001 0.00239 -0.00121 0.00115 1.94996 A29 1.86070 0.00015 -0.00289 0.00327 0.00038 1.86108 A30 1.74133 0.00007 -0.00286 0.00168 -0.00116 1.74017 A31 1.86955 0.00004 -0.00178 0.00054 -0.00124 1.86831 A32 1.94621 -0.00003 -0.00044 0.00021 -0.00024 1.94597 A33 1.87584 -0.00002 -0.00054 -0.00036 -0.00090 1.87494 A34 1.97691 0.00002 0.00056 0.00068 0.00124 1.97815 A35 1.88370 0.00000 0.00131 -0.00046 0.00085 1.88455 A36 1.90788 -0.00001 0.00086 -0.00067 0.00020 1.90807 A37 1.93567 0.00002 -0.00018 0.00020 0.00002 1.93570 A38 1.91451 0.00010 0.00026 0.00063 0.00089 1.91540 A39 1.95763 -0.00006 -0.00085 0.00010 -0.00075 1.95688 A40 1.88450 -0.00007 -0.00003 -0.00042 -0.00044 1.88405 A41 1.88864 -0.00001 0.00014 -0.00038 -0.00024 1.88840 A42 1.88059 0.00001 0.00070 -0.00018 0.00052 1.88111 A43 1.97418 -0.00070 -0.00326 -0.00516 -0.00849 1.96569 A44 1.97103 -0.00038 -0.00448 -0.00221 -0.00676 1.96427 A45 1.88995 0.00030 -0.00018 -0.00200 -0.00231 1.88764 D1 -0.96988 0.00000 0.00046 -0.00036 0.00009 -0.96979 D2 1.14619 0.00001 0.00027 -0.00002 0.00025 1.14644 D3 -3.09636 -0.00000 0.00014 -0.00022 -0.00008 -3.09643 D4 1.15359 -0.00002 0.00088 -0.00146 -0.00058 1.15301 D5 -3.01352 -0.00001 0.00069 -0.00111 -0.00042 -3.01394 D6 -0.97288 -0.00002 0.00056 -0.00131 -0.00075 -0.97363 D7 -3.08194 0.00001 0.00173 -0.00140 0.00033 -3.08161 D8 -0.96587 0.00001 0.00154 -0.00105 0.00049 -0.96538 D9 1.07477 -0.00000 0.00141 -0.00125 0.00016 1.07493 D10 0.94096 0.00001 0.00040 0.00044 0.00084 0.94180 D11 3.11300 0.00004 -0.00042 0.00180 0.00138 3.11438 D12 -1.07950 -0.00000 0.00003 0.00088 0.00092 -1.07858 D13 -1.19119 0.00001 -0.00015 0.00134 0.00119 -1.19000 D14 0.98085 0.00004 -0.00097 0.00271 0.00174 0.98258 D15 3.07154 -0.00000 -0.00051 0.00178 0.00127 3.07281 D16 3.08111 0.00001 -0.00026 0.00136 0.00110 3.08221 D17 -1.03003 0.00004 -0.00108 0.00272 0.00164 -1.02839 D18 1.06066 -0.00000 -0.00063 0.00180 0.00117 1.06183 D19 0.96023 0.00000 -0.00125 0.00107 -0.00018 0.96004 D20 -1.15425 0.00001 -0.00116 0.00127 0.00012 -1.15413 D21 3.07177 -0.00001 -0.00191 0.00092 -0.00099 3.07078 D22 -1.15682 -0.00000 -0.00121 0.00091 -0.00030 -1.15712 D23 3.01189 0.00001 -0.00111 0.00111 0.00000 3.01189 D24 0.95471 -0.00002 -0.00187 0.00077 -0.00111 0.95361 D25 3.08395 0.00002 -0.00108 0.00113 0.00005 3.08400 D26 0.96948 0.00003 -0.00098 0.00133 0.00035 0.96983 D27 -1.08770 0.00000 -0.00174 0.00099 -0.00075 -1.08845 D28 -0.95753 0.00001 0.00105 -0.00159 -0.00054 -0.95806 D29 1.13372 0.00002 0.00076 -0.00177 -0.00101 1.13271 D30 -3.07724 -0.00002 0.00173 -0.00284 -0.00111 -3.07834 D31 1.16122 0.00001 0.00118 -0.00149 -0.00031 1.16091 D32 -3.03071 0.00002 0.00089 -0.00168 -0.00079 -3.03150 D33 -0.95849 -0.00002 0.00186 -0.00274 -0.00088 -0.95937 D34 -3.09343 -0.00000 0.00120 -0.00166 -0.00046 -3.09389 D35 -1.00217 0.00001 0.00090 -0.00184 -0.00094 -1.00311 D36 1.07005 -0.00004 0.00188 -0.00290 -0.00103 1.06902 D37 1.01440 -0.00003 0.00244 0.00064 0.00308 1.01748 D38 -1.25621 0.00007 -0.00527 0.00572 0.00045 -1.25576 D39 3.10888 0.00005 -0.00171 0.00420 0.00249 3.11137 D40 -1.07406 -0.00004 0.00355 0.00078 0.00434 -1.06971 D41 2.93852 0.00006 -0.00415 0.00587 0.00171 2.94023 D42 1.02042 0.00004 -0.00060 0.00435 0.00375 1.02418 D43 3.13511 -0.00003 0.00098 0.00186 0.00284 3.13795 D44 0.86450 0.00007 -0.00672 0.00694 0.00022 0.86472 D45 -1.05359 0.00005 -0.00317 0.00542 0.00225 -1.05134 D46 -0.98715 0.00001 -0.00296 -0.00019 -0.00316 -0.99031 D47 -3.14038 0.00001 -0.00148 -0.00129 -0.00277 3.14004 D48 1.02807 0.00001 -0.00384 -0.00056 -0.00441 1.02366 D49 1.29314 -0.00009 0.00465 -0.00545 -0.00079 1.29235 D50 -0.86009 -0.00009 0.00614 -0.00655 -0.00040 -0.86049 D51 -2.97483 -0.00009 0.00378 -0.00582 -0.00204 -2.97687 D52 -3.10510 0.00007 0.00091 -0.00234 -0.00143 -3.10653 D53 1.02486 0.00006 0.00239 -0.00344 -0.00105 1.02381 D54 -1.08988 0.00006 0.00003 -0.00272 -0.00269 -1.09256 D55 -1.06783 0.00035 0.01501 0.01023 0.02521 -1.04262 D56 1.08650 -0.00009 0.00856 0.00173 0.01032 1.09681 D57 1.11976 0.00031 0.01421 0.01059 0.02478 1.14454 D58 -3.00910 -0.00014 0.00776 0.00209 0.00989 -2.99921 D59 -3.13460 0.00037 0.01464 0.01107 0.02568 -3.10891 D60 -0.98027 -0.00007 0.00819 0.00258 0.01079 -0.96948 D61 -1.08191 -0.00004 -0.00266 0.00186 -0.00080 -1.08271 D62 0.99819 -0.00004 -0.00263 0.00187 -0.00077 0.99742 D63 3.08732 -0.00000 -0.00213 0.00214 0.00001 3.08733 D64 1.02855 0.00000 -0.00491 0.00320 -0.00170 1.02684 D65 3.10865 0.00000 -0.00489 0.00321 -0.00167 3.10697 D66 -1.08541 0.00004 -0.00438 0.00348 -0.00090 -1.08630 D67 3.12961 0.00001 -0.00227 0.00260 0.00033 3.12994 D68 -1.07348 0.00001 -0.00225 0.00261 0.00037 -1.07311 D69 1.01566 0.00005 -0.00174 0.00288 0.00114 1.01680 Item Value Threshold Converged? Maximum Force 0.000829 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.034950 0.001800 NO RMS Displacement 0.004470 0.001200 NO Predicted change in Energy=-2.114619D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011917 -0.012492 0.006789 2 6 0 -0.013456 -0.011494 1.537115 3 6 0 1.412379 -0.014986 2.092340 4 6 0 2.229471 1.160261 1.523690 5 6 0 2.182874 1.106063 0.014642 6 6 0 0.797451 1.159914 -0.597962 7 6 0 0.808158 1.103954 -2.127513 8 1 0 1.290661 0.189100 -2.480989 9 1 0 -0.216211 1.110915 -2.503878 10 1 0 1.329869 1.955478 -2.566003 11 1 0 0.319269 2.091662 -0.272201 12 1 0 2.774451 0.290053 -0.397646 13 8 0 2.979396 2.330409 -0.565927 14 1 0 2.612446 3.187771 -0.277898 15 1 0 3.925389 2.308762 -0.326768 16 1 0 1.796568 2.103782 1.871446 17 1 0 3.262167 1.112433 1.875196 18 1 0 1.907601 -0.957934 1.839645 19 1 0 1.409350 0.057804 3.181413 20 1 0 -0.546705 0.872240 1.903595 21 1 0 -0.559037 -0.883686 1.905221 22 1 0 0.404411 -0.956621 -0.362074 23 1 0 -1.031207 0.051256 -0.380207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530327 0.000000 3 C 2.525499 1.530128 0.000000 4 C 2.949603 2.530595 1.540198 0.000000 5 C 2.463399 2.896675 2.483394 1.510739 0.000000 6 C 1.547688 2.566772 2.999375 2.559704 1.515777 7 C 2.544448 3.917750 4.407297 3.918492 2.545324 8 H 2.815385 4.229199 4.579499 4.226342 2.804468 9 H 2.758120 4.198873 5.004516 4.712228 3.478301 10 H 3.506073 4.744373 5.058626 4.262304 2.847604 11 H 2.148251 2.794207 3.350211 2.782374 2.127606 12 H 2.831775 3.406854 2.854526 2.178484 1.088952 13 O 3.842544 4.343323 3.875926 2.509608 1.571792 14 H 4.148495 4.519395 4.161231 2.739194 2.145605 15 H 4.582778 4.936816 4.191314 2.760324 2.144622 16 H 3.350549 2.803989 2.164618 1.094792 2.142988 17 H 3.933958 3.479543 2.177141 1.091927 2.150948 18 H 2.817405 2.162806 1.094646 2.165682 2.768844 19 H 3.478962 2.175522 1.091506 2.153151 3.424270 20 H 2.160236 1.095284 2.158889 2.816813 3.327674 21 H 2.159250 1.092648 2.162437 3.478371 3.879622 22 H 1.095796 2.162128 2.815462 3.371667 2.749457 23 H 1.092146 2.171608 3.476923 3.935319 3.405707 6 7 8 9 10 6 C 0.000000 7 C 1.530612 0.000000 8 H 2.175208 1.093030 0.000000 9 H 2.159266 1.091344 1.766616 0.000000 10 H 2.188510 1.090664 1.768857 1.762813 0.000000 11 H 1.096782 2.157952 3.072798 2.495793 2.510256 12 H 2.169173 2.742477 2.559715 3.748878 3.092285 13 O 2.476281 2.942281 3.332341 3.931250 2.619507 14 H 2.740228 3.319462 3.948766 4.155673 2.898099 15 H 3.343260 3.796231 4.009417 4.829855 3.446114 16 H 2.826145 4.238901 4.781803 4.917370 4.464388 17 H 3.491932 4.695094 4.869880 5.592442 4.916172 18 H 3.414622 4.604183 4.512669 5.258983 5.313330 19 H 3.984061 5.444314 5.665167 6.006165 6.053121 20 H 2.854347 4.259010 4.802829 4.426286 4.967115 21 H 3.504609 4.699242 4.879661 4.851403 5.623225 22 H 2.165605 2.743310 2.566693 3.040921 3.767504 23 H 2.149542 2.746727 3.134224 2.509397 3.738775 11 12 13 14 15 11 H 0.000000 12 H 3.047860 0.000000 13 O 2.686922 2.057516 0.000000 14 H 2.541683 2.904712 0.976054 0.000000 15 H 3.613061 2.324837 0.975996 1.580779 0.000000 16 H 2.603418 3.065068 2.718682 2.541726 3.066927 17 H 3.772380 2.465763 2.742719 3.060225 2.592241 18 H 4.035186 2.704510 4.212923 4.708255 4.408642 19 H 4.153590 3.837590 4.655356 4.817776 4.868737 20 H 2.640263 4.082245 4.545127 4.483395 5.199782 21 H 3.790156 4.218175 5.381216 5.603666 5.939998 22 H 3.050796 2.678162 4.180511 4.696647 4.802214 23 H 2.449225 3.813183 4.616705 4.808784 5.446745 16 17 18 19 20 16 H 0.000000 17 H 1.769397 0.000000 18 H 3.063893 2.474376 0.000000 19 H 2.460077 2.500275 1.755083 0.000000 20 H 2.647387 3.816543 3.062228 2.474323 0.000000 21 H 3.804600 4.311264 2.468626 2.527769 1.755970 22 H 4.036432 4.177695 2.665924 3.820374 3.063104 23 H 4.156816 4.964474 3.818744 4.317581 2.474775 21 22 23 21 H 0.000000 22 H 2.464585 0.000000 23 H 2.514010 1.754179 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.706903 1.474354 0.090856 2 6 0 1.962690 0.694022 -0.304089 3 6 0 1.950962 -0.713998 0.294772 4 6 0 0.666266 -1.469139 -0.094493 5 6 0 -0.531362 -0.643544 0.313443 6 6 0 -0.603547 0.744707 -0.290815 7 6 0 -1.836023 1.536125 0.153517 8 1 0 -1.857158 1.647205 1.240682 9 1 0 -1.811193 2.534679 -0.286148 10 1 0 -2.765447 1.058019 -0.158148 11 1 0 -0.614473 0.638610 -1.382399 12 1 0 -0.682832 -0.622227 1.391598 13 8 0 -1.842021 -1.393082 -0.123471 14 1 0 -1.885724 -1.542407 -1.087045 15 1 0 -1.946798 -2.254710 0.322834 16 1 0 0.652995 -1.626226 -1.177876 17 1 0 0.637400 -2.447658 0.389214 18 1 0 2.021474 -0.654839 1.385542 19 1 0 2.811601 -1.292353 -0.046097 20 1 0 2.025732 0.626970 -1.395499 21 1 0 2.851870 1.233944 0.030162 22 1 0 0.708591 1.655509 1.171573 23 1 0 0.694797 2.454983 -0.389772 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6067724 1.8463861 1.1758750 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.6401446249 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.000145 0.000086 0.000995 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6922083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1377 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 1516 215. Error on total polarization charges = 0.01097 SCF Done: E(RB3LYP) = -350.929954588 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0048 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 0.000098449 0.000071912 -0.000030643 2 6 -0.000045474 -0.000036113 0.000005297 3 6 0.000057518 0.000116207 -0.000018715 4 6 -0.000190468 -0.000168259 0.000131203 5 6 0.000427983 0.000385795 -0.000337565 6 6 -0.000201430 -0.000183981 0.000047272 7 6 0.000016608 0.000040172 -0.000009118 8 1 0.000010325 -0.000029940 -0.000012336 9 1 0.000024168 -0.000015977 0.000019969 10 1 0.000033452 -0.000013701 -0.000000567 11 1 -0.000009224 0.000022464 -0.000033771 12 1 -0.000033090 -0.000101405 0.000174560 13 8 0.000032917 -0.000288061 -0.000394161 14 1 0.000039175 0.000143381 0.000423532 15 1 -0.000256345 -0.000080102 -0.000027030 16 1 -0.000001233 0.000063900 -0.000000633 17 1 0.000034134 0.000054003 0.000020771 18 1 -0.000021891 0.000005075 0.000011222 19 1 -0.000021323 -0.000000754 -0.000003411 20 1 0.000005276 0.000016195 -0.000004519 21 1 -0.000008768 0.000025525 0.000015364 22 1 -0.000005954 -0.000019107 0.000017011 23 1 0.000015195 -0.000007230 0.000006270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427983 RMS 0.000132740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266407 RMS 0.000060148 Search for a local minimum. Step number 6 out of a maximum of 138 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 1 2 3 4 5 6 DE= -2.82D-05 DEPred=-2.11D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 8.4853D-01 1.5517D-01 Trust test= 1.33D+00 RLast= 5.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00354 0.00500 0.00545 0.00573 0.00644 Eigenvalues --- 0.01859 0.01979 0.03181 0.03459 0.03674 Eigenvalues --- 0.03883 0.04140 0.04292 0.04384 0.04797 Eigenvalues --- 0.04890 0.05406 0.05431 0.05652 0.05687 Eigenvalues --- 0.06021 0.06327 0.07224 0.07709 0.08086 Eigenvalues --- 0.08093 0.08376 0.08554 0.09457 0.12018 Eigenvalues --- 0.12995 0.14158 0.15380 0.15884 0.16001 Eigenvalues --- 0.16008 0.16050 0.16371 0.17463 0.17804 Eigenvalues --- 0.20730 0.27261 0.27667 0.27928 0.29066 Eigenvalues --- 0.29330 0.29402 0.30710 0.33749 0.33925 Eigenvalues --- 0.33964 0.34079 0.34088 0.34141 0.34216 Eigenvalues --- 0.34267 0.34351 0.34368 0.34425 0.34472 Eigenvalues --- 0.34763 0.46561 0.56349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.67406392D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92857 -0.95143 0.02286 Iteration 1 RMS(Cart)= 0.00410187 RMS(Int)= 0.00004683 Iteration 2 RMS(Cart)= 0.00004144 RMS(Int)= 0.00001647 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89190 0.00001 0.00008 -0.00011 -0.00002 2.89187 R2 2.92471 -0.00007 0.00089 -0.00070 0.00019 2.92490 R3 2.07075 0.00001 -0.00003 0.00006 0.00003 2.07079 R4 2.06386 -0.00002 -0.00002 -0.00005 -0.00007 2.06379 R5 2.89152 -0.00001 0.00021 -0.00023 -0.00001 2.89151 R6 2.06979 -0.00000 0.00009 -0.00007 0.00001 2.06980 R7 2.06481 -0.00001 0.00003 -0.00002 0.00002 2.06482 R8 2.91055 -0.00008 0.00052 -0.00039 0.00013 2.91068 R9 2.06858 -0.00000 -0.00003 -0.00000 -0.00003 2.06855 R10 2.06265 -0.00001 -0.00007 0.00003 -0.00004 2.06261 R11 2.85488 0.00013 -0.00076 0.00083 0.00006 2.85495 R12 2.06886 0.00005 -0.00005 0.00018 0.00012 2.06898 R13 2.06344 0.00004 0.00000 0.00010 0.00010 2.06354 R14 2.86440 0.00007 -0.00089 0.00047 -0.00042 2.86398 R15 2.05782 -0.00001 0.00011 -0.00000 0.00010 2.05792 R16 2.97026 -0.00027 0.01032 -0.00651 0.00381 2.97407 R17 2.89244 -0.00001 0.00025 -0.00037 -0.00012 2.89232 R18 2.07262 0.00002 -0.00009 0.00009 0.00000 2.07262 R19 2.06553 0.00002 0.00015 -0.00004 0.00012 2.06565 R20 2.06234 -0.00002 -0.00001 -0.00007 -0.00007 2.06227 R21 2.06106 0.00001 -0.00012 0.00012 0.00000 2.06106 R22 1.84448 0.00024 -0.00079 0.00089 0.00009 1.84457 R23 1.84436 -0.00026 0.00202 -0.00156 0.00045 1.84482 A1 1.97227 0.00002 -0.00049 0.00025 -0.00024 1.97203 A2 1.91512 -0.00001 0.00017 -0.00009 0.00008 1.91520 A3 1.93197 -0.00001 0.00056 -0.00057 -0.00001 1.93196 A4 1.89912 0.00001 -0.00033 0.00058 0.00025 1.89937 A5 1.88115 -0.00001 -0.00018 0.00005 -0.00014 1.88101 A6 1.86043 0.00000 0.00030 -0.00022 0.00008 1.86051 A7 1.94113 -0.00001 0.00032 -0.00047 -0.00015 1.94098 A8 1.91305 -0.00000 -0.00008 0.00003 -0.00005 1.91301 A9 1.91439 0.00001 0.00004 0.00027 0.00031 1.91470 A10 1.91145 -0.00000 -0.00000 -0.00015 -0.00015 1.91130 A11 1.91901 -0.00000 -0.00008 0.00017 0.00010 1.91911 A12 1.86318 -0.00000 -0.00023 0.00017 -0.00005 1.86313 A13 1.93761 0.00002 -0.00037 0.00038 0.00000 1.93761 A14 1.91747 -0.00001 0.00052 -0.00057 -0.00006 1.91741 A15 1.93833 -0.00002 0.00047 -0.00046 0.00001 1.93834 A16 1.90929 -0.00000 -0.00030 0.00024 -0.00006 1.90924 A17 1.89544 0.00001 -0.00062 0.00068 0.00006 1.89550 A18 1.86401 0.00000 0.00031 -0.00027 0.00004 1.86405 A19 1.90187 0.00002 -0.00101 0.00102 0.00001 1.90188 A20 1.90770 0.00001 -0.00065 0.00050 -0.00016 1.90754 A21 1.92779 0.00001 -0.00013 0.00030 0.00017 1.92796 A22 1.91348 -0.00002 0.00047 -0.00065 -0.00018 1.91329 A23 1.92746 -0.00001 0.00104 -0.00072 0.00033 1.92779 A24 1.88543 -0.00001 0.00030 -0.00047 -0.00017 1.88525 A25 2.01597 -0.00005 0.00021 -0.00073 -0.00052 2.01545 A26 1.96960 -0.00001 0.00052 -0.00072 -0.00019 1.96940 A27 1.90221 -0.00002 -0.00151 0.00080 -0.00070 1.90150 A28 1.94996 -0.00001 0.00098 -0.00086 0.00012 1.95008 A29 1.86108 0.00006 0.00046 -0.00004 0.00042 1.86150 A30 1.74017 0.00005 -0.00097 0.00209 0.00112 1.74128 A31 1.86831 0.00000 -0.00108 0.00045 -0.00063 1.86768 A32 1.94597 0.00005 -0.00020 0.00054 0.00034 1.94631 A33 1.87494 -0.00001 -0.00082 0.00089 0.00007 1.87501 A34 1.97815 -0.00006 0.00113 -0.00131 -0.00018 1.97797 A35 1.88455 0.00003 0.00074 -0.00015 0.00059 1.88514 A36 1.90807 -0.00002 0.00015 -0.00032 -0.00017 1.90791 A37 1.93570 0.00002 0.00003 0.00013 0.00015 1.93585 A38 1.91540 -0.00003 0.00082 -0.00080 0.00002 1.91542 A39 1.95688 -0.00001 -0.00066 0.00027 -0.00039 1.95648 A40 1.88405 0.00000 -0.00041 0.00030 -0.00011 1.88394 A41 1.88840 -0.00001 -0.00023 0.00016 -0.00007 1.88834 A42 1.88111 0.00002 0.00046 -0.00004 0.00042 1.88153 A43 1.96569 -0.00022 -0.00776 0.00186 -0.00597 1.95971 A44 1.96427 -0.00014 -0.00611 0.00113 -0.00506 1.95921 A45 1.88764 0.00004 -0.00214 -0.00044 -0.00271 1.88493 D1 -0.96979 -0.00001 0.00007 -0.00067 -0.00060 -0.97039 D2 1.14644 -0.00002 0.00022 -0.00114 -0.00092 1.14552 D3 -3.09643 -0.00001 -0.00008 -0.00076 -0.00083 -3.09726 D4 1.15301 0.00001 -0.00057 0.00018 -0.00039 1.15263 D5 -3.01394 0.00000 -0.00042 -0.00029 -0.00071 -3.01465 D6 -0.97363 0.00001 -0.00071 0.00009 -0.00062 -0.97425 D7 -3.08161 -0.00000 0.00024 -0.00049 -0.00024 -3.08186 D8 -0.96538 -0.00001 0.00039 -0.00096 -0.00056 -0.96595 D9 1.07493 -0.00000 0.00010 -0.00057 -0.00048 1.07445 D10 0.94180 0.00004 0.00076 0.00095 0.00172 0.94351 D11 3.11438 -0.00000 0.00130 -0.00003 0.00127 3.11565 D12 -1.07858 0.00000 0.00085 0.00046 0.00131 -1.07727 D13 -1.19000 0.00003 0.00111 0.00049 0.00160 -1.18840 D14 0.98258 -0.00001 0.00165 -0.00049 0.00116 0.98374 D15 3.07281 -0.00000 0.00120 -0.00000 0.00120 3.07400 D16 3.08221 0.00003 0.00103 0.00042 0.00145 3.08365 D17 -1.02839 -0.00001 0.00156 -0.00056 0.00100 -1.02739 D18 1.06183 -0.00001 0.00111 -0.00007 0.00104 1.06287 D19 0.96004 -0.00001 -0.00012 -0.00039 -0.00052 0.95953 D20 -1.15413 -0.00001 0.00015 -0.00056 -0.00041 -1.15454 D21 3.07078 0.00000 -0.00085 0.00041 -0.00043 3.07034 D22 -1.15712 -0.00000 -0.00023 -0.00003 -0.00026 -1.15738 D23 3.01189 -0.00001 0.00004 -0.00020 -0.00015 3.01173 D24 0.95361 0.00001 -0.00095 0.00078 -0.00018 0.95343 D25 3.08400 0.00000 0.00009 -0.00025 -0.00016 3.08384 D26 0.96983 -0.00000 0.00036 -0.00042 -0.00005 0.96977 D27 -1.08845 0.00001 -0.00063 0.00056 -0.00008 -1.08853 D28 -0.95806 0.00000 -0.00054 0.00083 0.00029 -0.95778 D29 1.13271 -0.00000 -0.00097 0.00095 -0.00002 1.13269 D30 -3.07834 -0.00001 -0.00109 0.00086 -0.00023 -3.07857 D31 1.16091 -0.00000 -0.00033 0.00052 0.00018 1.16109 D32 -3.03150 -0.00001 -0.00077 0.00064 -0.00013 -3.03163 D33 -0.95937 -0.00001 -0.00089 0.00055 -0.00033 -0.95970 D34 -3.09389 0.00001 -0.00047 0.00071 0.00024 -3.09365 D35 -1.00311 0.00000 -0.00091 0.00083 -0.00007 -1.00319 D36 1.06902 -0.00000 -0.00103 0.00075 -0.00028 1.06874 D37 1.01748 -0.00003 0.00277 -0.00183 0.00094 1.01842 D38 -1.25576 0.00004 0.00062 0.00083 0.00145 -1.25431 D39 3.11137 -0.00000 0.00238 -0.00177 0.00061 3.11197 D40 -1.06971 -0.00004 0.00390 -0.00267 0.00123 -1.06848 D41 2.94023 0.00002 0.00175 -0.00001 0.00174 2.94197 D42 1.02418 -0.00002 0.00351 -0.00261 0.00090 1.02508 D43 3.13795 -0.00001 0.00260 -0.00124 0.00136 3.13931 D44 0.86472 0.00006 0.00046 0.00141 0.00187 0.86658 D45 -1.05134 0.00002 0.00221 -0.00119 0.00103 -1.05031 D46 -0.99031 0.00002 -0.00282 0.00105 -0.00176 -0.99207 D47 3.14004 -0.00001 -0.00252 0.00090 -0.00162 3.13842 D48 1.02366 0.00003 -0.00395 0.00224 -0.00171 1.02195 D49 1.29235 -0.00005 -0.00091 -0.00150 -0.00241 1.28994 D50 -0.86049 -0.00007 -0.00061 -0.00166 -0.00227 -0.86276 D51 -2.97687 -0.00004 -0.00204 -0.00032 -0.00236 -2.97922 D52 -3.10653 0.00004 -0.00137 0.00053 -0.00084 -3.10737 D53 1.02381 0.00001 -0.00107 0.00037 -0.00070 1.02311 D54 -1.09256 0.00004 -0.00250 0.00171 -0.00079 -1.09335 D55 -1.04262 0.00023 0.02283 0.00165 0.02445 -1.01817 D56 1.09681 0.00001 0.00925 0.00335 0.01264 1.10945 D57 1.14454 0.00019 0.02246 0.00123 0.02365 1.16819 D58 -2.99921 -0.00003 0.00888 0.00292 0.01184 -2.98737 D59 -3.10891 0.00022 0.02329 0.00114 0.02440 -3.08452 D60 -0.96948 0.00000 0.00971 0.00284 0.01258 -0.95689 D61 -1.08271 0.00001 -0.00064 0.00190 0.00126 -1.08146 D62 0.99742 0.00001 -0.00061 0.00184 0.00123 0.99865 D63 3.08733 0.00001 0.00009 0.00142 0.00151 3.08884 D64 1.02684 0.00001 -0.00139 0.00195 0.00056 1.02740 D65 3.10697 0.00001 -0.00136 0.00189 0.00053 3.10750 D66 -1.08630 0.00001 -0.00067 0.00147 0.00081 -1.08549 D67 3.12994 -0.00000 0.00040 0.00067 0.00107 3.13102 D68 -1.07311 -0.00001 0.00043 0.00061 0.00104 -1.07207 D69 1.01680 -0.00000 0.00113 0.00020 0.00132 1.01812 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.034317 0.001800 NO RMS Displacement 0.004106 0.001200 NO Predicted change in Energy=-8.368196D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011156 -0.014035 0.006435 2 6 0 -0.013384 -0.012032 1.536746 3 6 0 1.412283 -0.013372 2.092396 4 6 0 2.228331 1.162149 1.522622 5 6 0 2.181911 1.106427 0.013590 6 6 0 0.796446 1.159669 -0.598418 7 6 0 0.806938 1.104472 -2.127933 8 1 0 1.289489 0.189840 -2.482112 9 1 0 -0.217445 1.111480 -2.504152 10 1 0 1.328794 1.956294 -2.565676 11 1 0 0.317199 2.090743 -0.272288 12 1 0 2.773230 0.289610 -0.397607 13 8 0 2.979313 2.332384 -0.567831 14 1 0 2.621216 3.186564 -0.259738 15 1 0 3.926897 2.301013 -0.335165 16 1 0 1.794161 2.105572 1.869263 17 1 0 3.261003 1.116101 1.874597 18 1 0 1.908563 -0.956040 1.840805 19 1 0 1.408859 0.060569 3.181371 20 1 0 -0.547634 0.871465 1.902359 21 1 0 -0.558183 -0.884448 1.905502 22 1 0 0.406882 -0.957710 -0.361704 23 1 0 -1.030337 0.047930 -0.381037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530314 0.000000 3 C 2.525354 1.530122 0.000000 4 C 2.949157 2.530648 1.540267 0.000000 5 C 2.462728 2.896597 2.483488 1.510774 0.000000 6 C 1.547789 2.566638 2.999293 2.559123 1.515553 7 C 2.544772 3.917829 4.407630 3.917938 2.544932 8 H 2.815335 4.229593 4.580666 4.226666 2.804475 9 H 2.759056 4.199140 5.004954 4.711613 3.477925 10 H 3.506197 4.744009 5.058082 4.260753 2.846524 11 H 2.148393 2.793483 3.349364 2.781441 2.127852 12 H 2.829886 3.405573 2.853786 2.178422 1.089006 13 O 3.844264 4.345315 3.877494 2.510662 1.573808 14 H 4.152597 4.516579 4.151342 2.725697 2.143517 15 H 4.580873 4.937615 4.191983 2.762882 2.143279 16 H 3.349930 2.803932 2.164611 1.094856 2.142932 17 H 3.933734 3.479718 2.177364 1.091980 2.151251 18 H 2.817376 2.162749 1.094631 2.165690 2.768972 19 H 3.478825 2.175508 1.091488 2.153244 3.424363 20 H 2.160196 1.095291 2.158779 2.816856 3.327622 21 H 2.159470 1.092656 2.162508 3.478479 3.879566 22 H 1.095813 2.162186 2.815176 3.370781 2.748134 23 H 1.092111 2.171562 3.476783 3.935012 3.405097 6 7 8 9 10 6 C 0.000000 7 C 1.530547 0.000000 8 H 2.175308 1.093092 0.000000 9 H 2.159194 1.091306 1.766566 0.000000 10 H 2.188175 1.090666 1.768867 1.763052 0.000000 11 H 1.096785 2.157775 3.072801 2.495199 2.510185 12 H 2.169102 2.743052 2.560587 3.749285 3.092693 13 O 2.478125 2.942940 3.333238 3.931819 2.618595 14 H 2.748234 3.334196 3.961414 4.171493 2.915693 15 H 3.342408 3.792081 4.002794 4.826496 3.441533 16 H 2.824821 4.237262 4.781129 4.915439 4.461786 17 H 3.491668 4.694979 4.870909 5.592233 4.914813 18 H 3.415090 4.605451 4.514854 5.260533 5.313652 19 H 3.983701 5.444333 5.666216 6.006201 6.052168 20 H 2.853681 4.258217 4.802418 4.425378 4.966002 21 H 3.504718 4.699783 4.880486 4.852307 5.623338 22 H 2.165892 2.744487 2.567488 3.043258 3.768134 23 H 2.149502 2.746545 3.133090 2.509891 3.738985 11 12 13 14 15 11 H 0.000000 12 H 3.048257 0.000000 13 O 2.689347 2.060187 0.000000 14 H 2.551367 2.904214 0.976103 0.000000 15 H 3.616364 2.319610 0.976235 1.579460 0.000000 16 H 2.601514 3.065126 2.719458 2.526896 3.073477 17 H 3.771608 2.466561 2.743019 3.041633 2.594317 18 H 4.034908 2.703661 4.214471 4.699076 4.406463 19 H 4.152239 3.837064 4.656607 4.804465 4.870948 20 H 2.638875 4.081243 4.547030 4.480620 5.203033 21 H 3.789568 4.216757 5.383239 5.600891 5.940009 22 H 3.051083 2.675201 4.181460 4.699859 4.796925 23 H 2.449646 3.811274 4.618541 4.816594 5.445426 16 17 18 19 20 16 H 0.000000 17 H 1.769380 0.000000 18 H 3.063881 2.474672 0.000000 19 H 2.460107 2.500449 1.755083 0.000000 20 H 2.647286 3.816587 3.062102 2.474124 0.000000 21 H 3.804611 4.311536 2.468633 2.527875 1.755948 22 H 4.035525 4.177050 2.665727 3.820240 3.063163 23 H 4.156385 4.964321 3.818596 4.317475 2.474896 21 22 23 21 H 0.000000 22 H 2.465146 0.000000 23 H 2.514064 1.754219 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.708540 1.473694 0.092102 2 6 0 1.963584 0.692494 -0.303438 3 6 0 1.950260 -0.715975 0.294316 4 6 0 0.664389 -1.469186 -0.095085 5 6 0 -0.532056 -0.642174 0.313582 6 6 0 -0.602473 0.745698 -0.291193 7 6 0 -1.834716 1.538098 0.151813 8 1 0 -1.856567 1.650090 1.238934 9 1 0 -1.809077 2.536290 -0.288531 10 1 0 -2.764006 1.059827 -0.160006 11 1 0 -0.612406 0.639834 -1.382812 12 1 0 -0.682249 -0.620188 1.391956 13 8 0 -1.844921 -1.391906 -0.123635 14 1 0 -1.873611 -1.557937 -1.085086 15 1 0 -1.951615 -2.247819 0.333600 16 1 0 0.650653 -1.625311 -1.178665 17 1 0 0.634386 -2.448223 0.387623 18 1 0 2.021143 -0.657703 1.385093 19 1 0 2.810054 -1.295140 -0.047251 20 1 0 2.026405 0.626060 -1.394906 21 1 0 2.853476 1.231151 0.030988 22 1 0 0.710073 1.653623 1.173041 23 1 0 0.697539 2.454807 -0.387481 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6063145 1.8459651 1.1755911 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.6027835869 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000141 0.000095 0.000446 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6940323. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 316. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1492 174. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 316. Iteration 1 A^-1*A deviation from orthogonality is 4.85D-15 for 1518 215. Error on total polarization charges = 0.01099 SCF Done: E(RB3LYP) = -350.929965762 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0048 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 0.000071522 0.000087989 -0.000033455 2 6 -0.000034442 -0.000000133 0.000016958 3 6 0.000042430 0.000095315 -0.000042636 4 6 -0.000079979 -0.000095925 0.000124466 5 6 0.000377781 0.000400547 -0.000317614 6 6 -0.000161935 -0.000156357 -0.000024676 7 6 0.000042533 -0.000017798 -0.000025679 8 1 -0.000000780 -0.000008330 0.000006258 9 1 0.000006509 -0.000000935 -0.000001518 10 1 0.000002941 -0.000014912 -0.000005474 11 1 0.000001871 -0.000003076 -0.000027713 12 1 0.000037064 0.000033426 0.000083993 13 8 0.000039515 -0.000657967 0.000297115 14 1 0.000074484 0.000230512 0.000169218 15 1 -0.000375968 0.000014757 -0.000218163 16 1 -0.000005667 0.000039407 -0.000009742 17 1 -0.000008707 0.000021426 -0.000003201 18 1 -0.000007548 0.000007275 0.000016141 19 1 -0.000007799 0.000012630 0.000003379 20 1 -0.000003737 0.000008862 -0.000012546 21 1 0.000007018 0.000021053 -0.000001205 22 1 -0.000009098 -0.000003334 0.000011664 23 1 -0.000008011 -0.000014434 -0.000005567 ------------------------------------------------------------------- Cartesian Forces: Max 0.000657967 RMS 0.000138911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000543437 RMS 0.000068123 Search for a local minimum. Step number 7 out of a maximum of 138 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 1 2 3 4 5 6 7 DE= -1.12D-05 DEPred=-8.37D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-02 DXNew= 8.4853D-01 1.4610D-01 Trust test= 1.34D+00 RLast= 4.87D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.00357 0.00505 0.00551 0.00648 Eigenvalues --- 0.01852 0.01980 0.03042 0.03667 0.03835 Eigenvalues --- 0.03926 0.04112 0.04290 0.04385 0.04803 Eigenvalues --- 0.04890 0.05415 0.05433 0.05653 0.05688 Eigenvalues --- 0.06035 0.06321 0.07219 0.07708 0.08080 Eigenvalues --- 0.08091 0.08372 0.08550 0.09456 0.12017 Eigenvalues --- 0.13007 0.14035 0.15514 0.15999 0.16009 Eigenvalues --- 0.16023 0.16149 0.16955 0.17453 0.18531 Eigenvalues --- 0.20880 0.27263 0.27671 0.27976 0.29068 Eigenvalues --- 0.29333 0.29451 0.30786 0.33780 0.33932 Eigenvalues --- 0.33971 0.34080 0.34089 0.34139 0.34245 Eigenvalues --- 0.34279 0.34359 0.34374 0.34426 0.34484 Eigenvalues --- 0.34767 0.49079 0.57577 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-8.35058619D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85912 -0.92317 0.08493 -0.02088 Iteration 1 RMS(Cart)= 0.00336162 RMS(Int)= 0.00002845 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89187 0.00001 -0.00004 0.00006 0.00002 2.89190 R2 2.92490 -0.00009 0.00019 -0.00052 -0.00034 2.92456 R3 2.07079 -0.00000 0.00003 -0.00001 0.00001 2.07080 R4 2.06379 0.00001 -0.00006 0.00009 0.00003 2.06382 R5 2.89151 0.00001 -0.00004 0.00010 0.00006 2.89157 R6 2.06980 -0.00000 0.00001 0.00001 0.00002 2.06982 R7 2.06482 -0.00002 0.00002 -0.00005 -0.00003 2.06479 R8 2.91068 -0.00010 0.00016 -0.00061 -0.00046 2.91023 R9 2.06855 -0.00000 -0.00003 0.00004 0.00001 2.06857 R10 2.06261 -0.00000 -0.00003 0.00002 -0.00000 2.06261 R11 2.85495 0.00006 0.00001 0.00045 0.00046 2.85541 R12 2.06898 0.00003 0.00010 0.00005 0.00015 2.06912 R13 2.06354 -0.00001 0.00007 -0.00002 0.00005 2.06360 R14 2.86398 0.00012 -0.00043 0.00095 0.00053 2.86451 R15 2.05792 -0.00004 0.00009 -0.00004 0.00005 2.05797 R16 2.97407 -0.00054 0.00318 -0.00416 -0.00098 2.97309 R17 2.89232 0.00001 -0.00015 0.00021 0.00006 2.89238 R18 2.07262 -0.00001 0.00000 -0.00000 0.00000 2.07262 R19 2.06565 -0.00001 0.00009 -0.00006 0.00004 2.06568 R20 2.06227 0.00000 -0.00006 0.00007 0.00001 2.06228 R21 2.06106 -0.00000 0.00001 -0.00004 -0.00003 2.06103 R22 1.84457 0.00023 0.00008 0.00023 0.00030 1.84487 R23 1.84482 -0.00042 0.00028 -0.00034 -0.00006 1.84476 A1 1.97203 0.00000 -0.00018 0.00006 -0.00012 1.97191 A2 1.91520 -0.00000 0.00007 -0.00015 -0.00008 1.91511 A3 1.93196 -0.00000 -0.00004 0.00004 -0.00000 1.93195 A4 1.89937 0.00001 0.00024 -0.00012 0.00013 1.89950 A5 1.88101 0.00000 -0.00014 0.00030 0.00016 1.88117 A6 1.86051 -0.00000 0.00007 -0.00014 -0.00008 1.86043 A7 1.94098 0.00001 -0.00015 0.00005 -0.00010 1.94088 A8 1.91301 -0.00001 -0.00003 -0.00000 -0.00004 1.91297 A9 1.91470 -0.00000 0.00026 -0.00012 0.00014 1.91484 A10 1.91130 0.00000 -0.00014 0.00014 0.00000 1.91130 A11 1.91911 -0.00001 0.00009 -0.00010 -0.00001 1.91910 A12 1.86313 0.00000 -0.00003 0.00004 0.00000 1.86313 A13 1.93761 0.00002 0.00002 -0.00003 -0.00000 1.93760 A14 1.91741 -0.00001 -0.00008 0.00006 -0.00002 1.91739 A15 1.93834 -0.00000 -0.00002 0.00005 0.00003 1.93837 A16 1.90924 -0.00000 -0.00003 0.00002 -0.00001 1.90922 A17 1.89550 -0.00001 0.00008 -0.00004 0.00004 1.89554 A18 1.86405 0.00000 0.00003 -0.00006 -0.00004 1.86402 A19 1.90188 -0.00000 0.00004 0.00039 0.00043 1.90231 A20 1.90754 0.00001 -0.00011 0.00010 -0.00001 1.90753 A21 1.92796 0.00001 0.00013 0.00008 0.00021 1.92817 A22 1.91329 -0.00001 -0.00017 -0.00023 -0.00040 1.91289 A23 1.92779 -0.00000 0.00022 -0.00022 0.00000 1.92779 A24 1.88525 -0.00000 -0.00012 -0.00013 -0.00025 1.88501 A25 2.01545 -0.00001 -0.00040 -0.00004 -0.00044 2.01501 A26 1.96940 0.00001 -0.00012 -0.00036 -0.00049 1.96892 A27 1.90150 -0.00004 -0.00058 0.00007 -0.00050 1.90100 A28 1.95008 -0.00000 0.00011 -0.00034 -0.00022 1.94986 A29 1.86150 0.00005 0.00024 0.00052 0.00076 1.86226 A30 1.74128 -0.00001 0.00093 0.00027 0.00121 1.74249 A31 1.86768 -0.00001 -0.00052 0.00068 0.00016 1.86784 A32 1.94631 0.00002 0.00029 -0.00009 0.00020 1.94651 A33 1.87501 -0.00000 0.00010 -0.00012 -0.00002 1.87499 A34 1.97797 -0.00001 -0.00022 0.00014 -0.00007 1.97789 A35 1.88514 0.00001 0.00050 -0.00038 0.00012 1.88527 A36 1.90791 -0.00001 -0.00013 -0.00025 -0.00037 1.90753 A37 1.93585 0.00001 0.00012 -0.00002 0.00010 1.93595 A38 1.91542 -0.00001 -0.00003 0.00013 0.00009 1.91551 A39 1.95648 0.00000 -0.00032 0.00007 -0.00025 1.95624 A40 1.88394 0.00000 -0.00007 -0.00001 -0.00007 1.88387 A41 1.88834 0.00000 -0.00004 0.00005 0.00001 1.88835 A42 1.88153 -0.00000 0.00035 -0.00023 0.00012 1.88165 A43 1.95971 0.00008 -0.00470 0.00210 -0.00263 1.95708 A44 1.95921 0.00008 -0.00407 0.00210 -0.00199 1.95722 A45 1.88493 -0.00009 -0.00219 0.00059 -0.00164 1.88329 D1 -0.97039 -0.00001 -0.00051 0.00000 -0.00050 -0.97089 D2 1.14552 -0.00000 -0.00080 0.00021 -0.00059 1.14493 D3 -3.09726 -0.00000 -0.00070 0.00018 -0.00052 -3.09779 D4 1.15263 -0.00000 -0.00027 -0.00021 -0.00048 1.15215 D5 -3.01465 0.00001 -0.00056 -0.00001 -0.00057 -3.01522 D6 -0.97425 0.00001 -0.00047 -0.00003 -0.00050 -0.97475 D7 -3.08186 -0.00001 -0.00017 -0.00046 -0.00063 -3.08248 D8 -0.96595 -0.00000 -0.00046 -0.00025 -0.00071 -0.96666 D9 1.07445 -0.00000 -0.00037 -0.00028 -0.00065 1.07381 D10 0.94351 0.00000 0.00144 -0.00090 0.00053 0.94405 D11 3.11565 0.00000 0.00099 -0.00031 0.00068 3.11633 D12 -1.07727 0.00000 0.00107 -0.00075 0.00032 -1.07695 D13 -1.18840 0.00000 0.00130 -0.00067 0.00063 -1.18777 D14 0.98374 0.00000 0.00085 -0.00008 0.00077 0.98452 D15 3.07400 -0.00000 0.00093 -0.00051 0.00042 3.07442 D16 3.08365 0.00000 0.00116 -0.00059 0.00057 3.08422 D17 -1.02739 0.00000 0.00072 -0.00001 0.00071 -1.02668 D18 1.06287 -0.00000 0.00080 -0.00044 0.00036 1.06323 D19 0.95953 0.00000 -0.00048 0.00058 0.00010 0.95963 D20 -1.15454 -0.00000 -0.00040 0.00053 0.00013 -1.15441 D21 3.07034 0.00000 -0.00038 0.00054 0.00017 3.07051 D22 -1.15738 0.00000 -0.00025 0.00046 0.00021 -1.15717 D23 3.01173 -0.00000 -0.00017 0.00041 0.00024 3.01198 D24 0.95343 0.00000 -0.00015 0.00042 0.00028 0.95371 D25 3.08384 0.00000 -0.00018 0.00039 0.00021 3.08405 D26 0.96977 -0.00000 -0.00010 0.00034 0.00024 0.97001 D27 -1.08853 0.00000 -0.00008 0.00036 0.00028 -1.08825 D28 -0.95778 0.00000 0.00032 -0.00018 0.00014 -0.95763 D29 1.13269 -0.00000 0.00007 -0.00016 -0.00009 1.13260 D30 -3.07857 0.00000 -0.00006 -0.00020 -0.00027 -3.07884 D31 1.16109 0.00001 0.00022 -0.00011 0.00011 1.16121 D32 -3.03163 -0.00000 -0.00003 -0.00009 -0.00012 -3.03175 D33 -0.95970 0.00000 -0.00017 -0.00014 -0.00030 -0.96000 D34 -3.09365 0.00000 0.00027 -0.00019 0.00008 -3.09357 D35 -1.00319 -0.00001 0.00003 -0.00018 -0.00015 -1.00334 D36 1.06874 -0.00000 -0.00011 -0.00022 -0.00033 1.06841 D37 1.01842 -0.00002 0.00069 -0.00124 -0.00055 1.01787 D38 -1.25431 -0.00001 0.00103 -0.00035 0.00067 -1.25364 D39 3.11197 0.00001 0.00030 -0.00054 -0.00024 3.11174 D40 -1.06848 -0.00002 0.00090 -0.00146 -0.00056 -1.06904 D41 2.94197 -0.00001 0.00124 -0.00058 0.00066 2.94264 D42 1.02508 0.00001 0.00051 -0.00076 -0.00025 1.02483 D43 3.13931 -0.00001 0.00102 -0.00103 -0.00001 3.13930 D44 0.86658 0.00000 0.00136 -0.00014 0.00121 0.86780 D45 -1.05031 0.00003 0.00063 -0.00032 0.00030 -1.05001 D46 -0.99207 0.00001 -0.00142 0.00168 0.00026 -0.99181 D47 3.13842 -0.00001 -0.00127 0.00121 -0.00006 3.13836 D48 1.02195 0.00000 -0.00132 0.00170 0.00038 1.02233 D49 1.28994 0.00001 -0.00186 0.00078 -0.00107 1.28887 D50 -0.86276 -0.00001 -0.00171 0.00032 -0.00139 -0.86415 D51 -2.97922 0.00000 -0.00176 0.00080 -0.00096 -2.98018 D52 -3.10737 0.00002 -0.00060 0.00122 0.00063 -3.10674 D53 1.02311 0.00001 -0.00045 0.00076 0.00031 1.02342 D54 -1.09335 0.00002 -0.00050 0.00124 0.00074 -1.09261 D55 -1.01817 0.00008 0.01992 -0.00088 0.01902 -0.99915 D56 1.10945 0.00008 0.01049 0.00298 0.01349 1.12294 D57 1.16819 0.00007 0.01923 -0.00056 0.01866 1.18685 D58 -2.98737 0.00008 0.00981 0.00331 0.01313 -2.97424 D59 -3.08452 0.00008 0.01983 -0.00064 0.01918 -3.06534 D60 -0.95689 0.00009 0.01040 0.00323 0.01365 -0.94325 D61 -1.08146 0.00000 0.00104 0.00009 0.00113 -1.08033 D62 0.99865 0.00001 0.00101 0.00015 0.00116 0.99981 D63 3.08884 -0.00000 0.00122 -0.00001 0.00121 3.09005 D64 1.02740 0.00001 0.00042 0.00101 0.00143 1.02883 D65 3.10750 0.00001 0.00039 0.00107 0.00146 3.10896 D66 -1.08549 -0.00000 0.00060 0.00091 0.00151 -1.08398 D67 3.13102 0.00000 0.00082 0.00045 0.00127 3.13229 D68 -1.07207 0.00000 0.00079 0.00051 0.00130 -1.07076 D69 1.01812 -0.00000 0.00100 0.00035 0.00136 1.01948 Item Value Threshold Converged? Maximum Force 0.000543 0.000450 NO RMS Force 0.000068 0.000300 YES Maximum Displacement 0.029248 0.001800 NO RMS Displacement 0.003361 0.001200 NO Predicted change in Energy=-4.177036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010723 -0.014873 0.006105 2 6 0 -0.013302 -0.012049 1.536426 3 6 0 1.412322 -0.012274 2.092275 4 6 0 2.227596 1.163310 1.522177 5 6 0 2.181598 1.107536 0.012891 6 6 0 0.795702 1.159297 -0.598959 7 6 0 0.806072 1.104225 -2.128513 8 1 0 1.288303 0.189487 -2.482916 9 1 0 -0.218303 1.111616 -2.504760 10 1 0 1.328283 1.955961 -2.565963 11 1 0 0.315541 2.089992 -0.273093 12 1 0 2.773094 0.290471 -0.397627 13 8 0 2.978077 2.333961 -0.567404 14 1 0 2.627963 3.186070 -0.244261 15 1 0 3.927470 2.295296 -0.343505 16 1 0 1.792714 2.106684 1.868301 17 1 0 3.260259 1.118392 1.874415 18 1 0 1.909207 -0.954750 1.841128 19 1 0 1.408744 0.062077 3.181219 20 1 0 -0.548077 0.871404 1.901407 21 1 0 -0.557667 -0.884509 1.905667 22 1 0 0.408407 -0.958340 -0.361347 23 1 0 -1.029906 0.045661 -0.381636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530326 0.000000 3 C 2.525306 1.530155 0.000000 4 C 2.949010 2.530474 1.540026 0.000000 5 C 2.462950 2.896933 2.483868 1.511017 0.000000 6 C 1.547610 2.566400 2.999256 2.559210 1.515832 7 C 2.544824 3.917808 4.407852 3.918132 2.545132 8 H 2.815041 4.229646 4.581316 4.227455 2.805324 9 H 2.759803 4.199504 5.005477 4.711828 3.478234 10 H 3.506090 4.743682 5.057687 4.260276 2.845780 11 H 2.148222 2.793040 3.349242 2.781670 2.128187 12 H 2.829465 3.405302 2.853588 2.178317 1.089030 13 O 3.844328 4.344907 3.876893 2.509979 1.573289 14 H 4.155886 4.513878 4.143258 2.715171 2.141419 15 H 4.579134 4.938387 4.193313 2.766177 2.141462 16 H 3.349800 2.803723 2.164451 1.094933 2.142913 17 H 3.933725 3.479703 2.177324 1.092008 2.151487 18 H 2.817234 2.162770 1.094638 2.165475 2.769417 19 H 3.478815 2.175558 1.091485 2.153057 3.424703 20 H 2.160186 1.095300 2.158815 2.816626 3.327668 21 H 2.159571 1.092638 2.162516 3.478264 3.880002 22 H 1.095820 2.162141 2.814809 3.370239 2.748109 23 H 1.092127 2.171584 3.476790 3.935094 3.405435 6 7 8 9 10 6 C 0.000000 7 C 1.530581 0.000000 8 H 2.175426 1.093112 0.000000 9 H 2.159296 1.091312 1.766539 0.000000 10 H 2.188018 1.090652 1.768877 1.763121 0.000000 11 H 1.096785 2.157531 3.072703 2.494503 2.510152 12 H 2.169210 2.743600 2.561881 3.750033 3.092413 13 O 2.478627 2.943963 3.335159 3.932470 2.618958 14 H 2.755141 3.347204 3.973132 4.185027 2.931320 15 H 3.341216 3.787879 3.997088 4.822816 3.436603 16 H 2.824703 4.237087 4.781544 4.915080 4.461066 17 H 3.491889 4.695388 4.872146 5.592639 4.914368 18 H 3.415130 4.605902 4.515767 5.261455 5.313395 19 H 3.983648 5.444496 5.666848 6.006594 6.051725 20 H 2.853148 4.257720 4.802040 4.425015 4.965319 21 H 3.504554 4.699942 4.880648 4.852993 5.623216 22 H 2.165835 2.745029 2.567640 3.044947 3.768243 23 H 2.149478 2.746443 3.132116 2.510500 3.739196 11 12 13 14 15 11 H 0.000000 12 H 3.048500 0.000000 13 O 2.689840 2.060751 0.000000 14 H 2.559202 2.903288 0.976264 0.000000 15 H 3.618444 2.314052 0.976203 1.578622 0.000000 16 H 2.601516 3.064997 2.718345 2.515081 3.079747 17 H 3.771891 2.466770 2.742210 3.027190 2.597969 18 H 4.034868 2.703497 4.214158 4.691679 4.405543 19 H 4.152084 3.836894 4.655796 4.793719 4.873903 20 H 2.638038 4.080835 4.546192 4.477589 5.205537 21 H 3.789082 4.216599 5.382946 5.598218 5.940234 22 H 3.051023 2.674432 4.181496 4.702794 4.792731 23 H 2.449755 3.810905 4.618955 4.822971 5.444069 16 17 18 19 20 16 H 0.000000 17 H 1.769307 0.000000 18 H 3.063771 2.474746 0.000000 19 H 2.460001 2.500330 1.755063 0.000000 20 H 2.646945 3.816432 3.062142 2.474282 0.000000 21 H 3.804330 4.311513 2.468718 2.527811 1.755944 22 H 4.035097 4.176662 2.665204 3.819909 3.063149 23 H 4.156587 4.964477 3.818362 4.317548 2.475136 21 22 23 21 H 0.000000 22 H 2.465381 0.000000 23 H 2.513957 1.754188 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.708452 1.473772 0.092566 2 6 0 1.963398 0.692542 -0.303270 3 6 0 1.949953 -0.716002 0.294388 4 6 0 0.664197 -1.468936 -0.094976 5 6 0 -0.532741 -0.642068 0.313434 6 6 0 -0.602413 0.746176 -0.291277 7 6 0 -1.834873 1.538704 0.151011 8 1 0 -1.856830 1.651781 1.238036 9 1 0 -1.809595 2.536502 -0.290262 10 1 0 -2.763897 1.059670 -0.160377 11 1 0 -0.612008 0.640607 -1.382927 12 1 0 -0.682379 -0.619832 1.391905 13 8 0 -1.844438 -1.392320 -0.124530 14 1 0 -1.862363 -1.572245 -1.083904 15 1 0 -1.955380 -2.242418 0.342372 16 1 0 0.650381 -1.624903 -1.178656 17 1 0 0.634036 -2.448186 0.387353 18 1 0 2.020843 -0.657799 1.385176 19 1 0 2.809703 -1.295230 -0.047175 20 1 0 2.025964 0.626182 -1.394766 21 1 0 2.853449 1.230994 0.031000 22 1 0 0.710002 1.653098 1.173613 23 1 0 0.697746 2.455208 -0.386401 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6053428 1.8464381 1.1756002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.6039176577 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000141 0.000097 -0.000042 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6958587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1521. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1501 158. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1521. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1492 684. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -350.929971657 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0048 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 0.000056530 0.000037086 -0.000007685 2 6 -0.000021548 0.000000516 0.000021873 3 6 -0.000009739 0.000051976 -0.000027056 4 6 -0.000006622 -0.000005935 0.000050383 5 6 0.000160194 0.000189143 -0.000196554 6 6 -0.000066372 -0.000051830 -0.000064752 7 6 0.000070565 -0.000041544 -0.000003442 8 1 0.000000857 -0.000004890 0.000013438 9 1 0.000006850 0.000000738 0.000005711 10 1 0.000001537 -0.000005611 -0.000009839 11 1 0.000015333 -0.000002629 -0.000017476 12 1 0.000064746 0.000074820 0.000027872 13 8 0.000015064 -0.000487102 0.000513920 14 1 0.000088788 0.000170220 -0.000017993 15 1 -0.000298570 0.000033358 -0.000267239 16 1 -0.000013135 0.000014466 -0.000013390 17 1 -0.000030578 0.000004063 -0.000022272 18 1 -0.000010296 0.000008643 0.000016675 19 1 -0.000014064 0.000011557 0.000007870 20 1 -0.000001623 0.000004095 -0.000010388 21 1 0.000001718 0.000010222 -0.000004363 22 1 -0.000008853 -0.000006450 0.000008252 23 1 -0.000000783 -0.000004911 -0.000003545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513920 RMS 0.000110672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000401738 RMS 0.000056677 Search for a local minimum. Step number 8 out of a maximum of 138 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 1 2 3 4 5 6 7 8 DE= -5.90D-06 DEPred=-4.18D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-02 DXNew= 8.4853D-01 1.2254D-01 Trust test= 1.41D+00 RLast= 4.08D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00355 0.00505 0.00552 0.00661 Eigenvalues --- 0.01860 0.01979 0.03006 0.03671 0.03862 Eigenvalues --- 0.04117 0.04301 0.04364 0.04785 0.04891 Eigenvalues --- 0.05139 0.05426 0.05459 0.05656 0.05689 Eigenvalues --- 0.06032 0.06319 0.07225 0.07693 0.08085 Eigenvalues --- 0.08091 0.08365 0.08553 0.09465 0.12018 Eigenvalues --- 0.13004 0.13324 0.15424 0.15999 0.16009 Eigenvalues --- 0.16020 0.16170 0.17421 0.17551 0.17920 Eigenvalues --- 0.20462 0.27275 0.27691 0.27970 0.29055 Eigenvalues --- 0.29338 0.29442 0.31270 0.33739 0.33937 Eigenvalues --- 0.33968 0.34080 0.34088 0.34139 0.34267 Eigenvalues --- 0.34313 0.34363 0.34369 0.34431 0.34504 Eigenvalues --- 0.34767 0.42930 0.54901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-7.19646835D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58364 -2.00000 0.24935 0.25782 -0.09080 Iteration 1 RMS(Cart)= 0.00440550 RMS(Int)= 0.00004917 Iteration 2 RMS(Cart)= 0.00005031 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89190 0.00001 -0.00001 0.00006 0.00006 2.89195 R2 2.92456 -0.00003 -0.00040 -0.00006 -0.00046 2.92410 R3 2.07080 -0.00000 0.00001 0.00002 0.00003 2.07083 R4 2.06382 0.00000 0.00006 -0.00004 0.00002 2.06384 R5 2.89157 -0.00001 0.00001 -0.00004 -0.00003 2.89154 R6 2.06982 -0.00001 -0.00000 0.00000 0.00000 2.06982 R7 2.06479 -0.00001 -0.00004 0.00001 -0.00003 2.06476 R8 2.91023 -0.00003 -0.00052 -0.00003 -0.00055 2.90968 R9 2.06857 -0.00000 0.00003 -0.00001 0.00001 2.06858 R10 2.06261 0.00000 0.00001 0.00000 0.00002 2.06262 R11 2.85541 -0.00001 0.00041 0.00010 0.00050 2.85591 R12 2.06912 0.00000 0.00014 0.00001 0.00015 2.06927 R13 2.06360 -0.00003 -0.00002 -0.00006 -0.00008 2.06352 R14 2.86451 0.00001 0.00062 -0.00014 0.00048 2.86499 R15 2.05797 -0.00003 0.00005 -0.00005 0.00001 2.05797 R16 2.97309 -0.00040 -0.00221 -0.00078 -0.00299 2.97010 R17 2.89238 -0.00002 -0.00002 -0.00003 -0.00005 2.89233 R18 2.07262 -0.00001 -0.00002 0.00003 0.00001 2.07263 R19 2.06568 -0.00002 -0.00002 0.00001 -0.00000 2.06568 R20 2.06228 0.00000 0.00006 -0.00005 0.00001 2.06229 R21 2.06103 0.00000 -0.00003 0.00003 0.00001 2.06104 R22 1.84487 0.00012 0.00033 -0.00002 0.00032 1.84519 R23 1.84476 -0.00036 -0.00048 -0.00013 -0.00061 1.84415 A1 1.97191 0.00001 -0.00002 0.00008 0.00006 1.97197 A2 1.91511 -0.00001 -0.00014 -0.00001 -0.00015 1.91497 A3 1.93195 -0.00000 -0.00008 -0.00004 -0.00012 1.93183 A4 1.89950 0.00001 0.00018 0.00006 0.00024 1.89974 A5 1.88117 -0.00000 0.00021 -0.00010 0.00011 1.88128 A6 1.86043 -0.00000 -0.00015 0.00000 -0.00015 1.86029 A7 1.94088 -0.00001 -0.00012 -0.00007 -0.00019 1.94069 A8 1.91297 0.00000 -0.00002 0.00005 0.00002 1.91299 A9 1.91484 0.00000 0.00008 0.00006 0.00014 1.91498 A10 1.91130 0.00000 0.00003 -0.00008 -0.00005 1.91125 A11 1.91910 -0.00000 -0.00002 0.00005 0.00003 1.91913 A12 1.86313 0.00000 0.00006 -0.00000 0.00005 1.86319 A13 1.93760 0.00001 0.00005 0.00002 0.00007 1.93767 A14 1.91739 -0.00000 -0.00007 -0.00006 -0.00013 1.91727 A15 1.93837 -0.00000 0.00000 0.00001 0.00001 1.93838 A16 1.90922 -0.00000 0.00004 -0.00005 -0.00001 1.90922 A17 1.89554 0.00000 0.00005 0.00010 0.00016 1.89569 A18 1.86402 -0.00000 -0.00008 -0.00002 -0.00009 1.86392 A19 1.90231 0.00000 0.00068 0.00011 0.00079 1.90310 A20 1.90753 -0.00000 0.00008 -0.00018 -0.00010 1.90743 A21 1.92817 0.00001 0.00017 0.00019 0.00036 1.92853 A22 1.91289 -0.00000 -0.00054 -0.00006 -0.00060 1.91229 A23 1.92779 -0.00001 -0.00025 -0.00009 -0.00033 1.92746 A24 1.88501 0.00001 -0.00015 0.00003 -0.00013 1.88488 A25 2.01501 0.00000 -0.00022 -0.00017 -0.00039 2.01462 A26 1.96892 0.00001 -0.00044 0.00005 -0.00039 1.96852 A27 1.90100 0.00001 -0.00058 0.00033 -0.00025 1.90075 A28 1.94986 0.00001 -0.00023 0.00007 -0.00017 1.94969 A29 1.86226 -0.00000 0.00053 -0.00006 0.00047 1.86273 A30 1.74249 -0.00003 0.00121 -0.00022 0.00099 1.74348 A31 1.86784 -0.00001 0.00045 0.00001 0.00045 1.86829 A32 1.94651 0.00002 0.00015 0.00020 0.00034 1.94685 A33 1.87499 -0.00000 0.00001 0.00019 0.00019 1.87518 A34 1.97789 -0.00001 -0.00016 -0.00030 -0.00046 1.97743 A35 1.88527 0.00000 0.00001 -0.00016 -0.00015 1.88511 A36 1.90753 -0.00000 -0.00042 0.00008 -0.00034 1.90719 A37 1.93595 -0.00000 0.00007 0.00005 0.00012 1.93607 A38 1.91551 -0.00002 0.00003 -0.00015 -0.00011 1.91540 A39 1.95624 0.00001 -0.00023 0.00004 -0.00020 1.95604 A40 1.88387 0.00001 -0.00000 -0.00000 -0.00000 1.88387 A41 1.88835 0.00001 0.00011 0.00006 0.00016 1.88851 A42 1.88165 -0.00000 0.00003 0.00000 0.00004 1.88168 A43 1.95708 0.00021 -0.00075 0.00110 0.00036 1.95745 A44 1.95722 0.00016 -0.00060 0.00115 0.00056 1.95778 A45 1.88329 -0.00011 -0.00112 0.00051 -0.00056 1.88273 D1 -0.97089 -0.00000 -0.00049 0.00007 -0.00042 -0.97131 D2 1.14493 -0.00000 -0.00055 -0.00004 -0.00059 1.14434 D3 -3.09779 -0.00000 -0.00045 0.00001 -0.00043 -3.09822 D4 1.15215 0.00000 -0.00037 0.00019 -0.00018 1.15197 D5 -3.01522 0.00000 -0.00043 0.00008 -0.00035 -3.01556 D6 -0.97475 0.00001 -0.00032 0.00013 -0.00019 -0.97494 D7 -3.08248 -0.00000 -0.00068 0.00016 -0.00052 -3.08301 D8 -0.96666 -0.00000 -0.00074 0.00005 -0.00069 -0.96735 D9 1.07381 -0.00000 -0.00064 0.00011 -0.00053 1.07327 D10 0.94405 0.00000 0.00005 0.00015 0.00020 0.94425 D11 3.11633 -0.00001 0.00025 -0.00009 0.00016 3.11649 D12 -1.07695 0.00000 -0.00018 0.00024 0.00006 -1.07688 D13 -1.18777 0.00000 0.00011 0.00007 0.00018 -1.18759 D14 0.98452 -0.00001 0.00030 -0.00017 0.00014 0.98465 D15 3.07442 0.00000 -0.00012 0.00016 0.00004 3.07446 D16 3.08422 -0.00000 0.00008 0.00009 0.00017 3.08439 D17 -1.02668 -0.00001 0.00027 -0.00015 0.00013 -1.02655 D18 1.06323 0.00000 -0.00015 0.00018 0.00003 1.06326 D19 0.95963 -0.00000 0.00022 -0.00020 0.00003 0.95966 D20 -1.15441 -0.00000 0.00019 -0.00011 0.00008 -1.15433 D21 3.07051 0.00000 0.00032 -0.00005 0.00027 3.07078 D22 -1.15717 -0.00000 0.00031 -0.00016 0.00015 -1.15702 D23 3.01198 -0.00000 0.00028 -0.00007 0.00021 3.01218 D24 0.95371 0.00000 0.00041 -0.00001 0.00040 0.95411 D25 3.08405 -0.00000 0.00023 -0.00014 0.00010 3.08415 D26 0.97001 -0.00000 0.00020 -0.00005 0.00015 0.97016 D27 -1.08825 -0.00000 0.00033 0.00001 0.00034 -1.08791 D28 -0.95763 0.00000 0.00036 0.00001 0.00037 -0.95726 D29 1.13260 -0.00001 0.00015 -0.00011 0.00005 1.13265 D30 -3.07884 0.00001 0.00012 -0.00007 0.00005 -3.07879 D31 1.16121 -0.00000 0.00033 -0.00009 0.00025 1.16145 D32 -3.03175 -0.00001 0.00013 -0.00020 -0.00007 -3.03182 D33 -0.96000 0.00001 0.00009 -0.00017 -0.00008 -0.96008 D34 -3.09357 -0.00000 0.00029 -0.00007 0.00022 -3.09335 D35 -1.00334 -0.00001 0.00009 -0.00019 -0.00011 -1.00344 D36 1.06841 0.00001 0.00005 -0.00016 -0.00011 1.06830 D37 1.01787 -0.00000 -0.00140 0.00007 -0.00133 1.01653 D38 -1.25364 -0.00003 -0.00041 0.00008 -0.00033 -1.25397 D39 3.11174 -0.00000 -0.00130 0.00013 -0.00118 3.11056 D40 -1.06904 0.00000 -0.00159 0.00026 -0.00132 -1.07037 D41 2.94264 -0.00002 -0.00059 0.00027 -0.00032 2.94231 D42 1.02483 0.00000 -0.00149 0.00032 -0.00117 1.02366 D43 3.13930 0.00001 -0.00091 0.00032 -0.00059 3.13872 D44 0.86780 -0.00002 0.00009 0.00033 0.00041 0.86821 D45 -1.05001 0.00001 -0.00081 0.00038 -0.00043 -1.05044 D46 -0.99181 0.00000 0.00122 -0.00009 0.00113 -0.99068 D47 3.13836 -0.00001 0.00083 -0.00015 0.00067 3.13903 D48 1.02233 0.00000 0.00146 0.00005 0.00151 1.02384 D49 1.28887 0.00003 0.00014 -0.00011 0.00004 1.28890 D50 -0.86415 0.00002 -0.00026 -0.00017 -0.00042 -0.86458 D51 -2.98018 0.00002 0.00038 0.00003 0.00041 -2.97977 D52 -3.10674 -0.00000 0.00172 -0.00037 0.00135 -3.10539 D53 1.02342 -0.00001 0.00132 -0.00043 0.00089 1.02432 D54 -1.09261 -0.00001 0.00196 -0.00023 0.00173 -1.09088 D55 -0.99915 -0.00001 0.01801 0.00483 0.02286 -0.97629 D56 1.12294 0.00012 0.01568 0.00714 0.02281 1.14575 D57 1.18685 -0.00000 0.01772 0.00479 0.02253 1.20938 D58 -2.97424 0.00012 0.01539 0.00710 0.02248 -2.95177 D59 -3.06534 -0.00001 0.01815 0.00476 0.02292 -3.04242 D60 -0.94325 0.00012 0.01582 0.00706 0.02287 -0.92038 D61 -1.08033 0.00001 0.00099 0.00082 0.00181 -1.07851 D62 0.99981 0.00001 0.00106 0.00076 0.00181 1.00162 D63 3.09005 -0.00000 0.00097 0.00069 0.00166 3.09171 D64 1.02883 0.00001 0.00157 0.00076 0.00233 1.03115 D65 3.10896 0.00001 0.00163 0.00070 0.00233 3.11129 D66 -1.08398 -0.00001 0.00154 0.00063 0.00217 -1.08181 D67 3.13229 -0.00000 0.00117 0.00042 0.00159 3.13387 D68 -1.07076 -0.00000 0.00123 0.00036 0.00158 -1.06918 D69 1.01948 -0.00001 0.00114 0.00028 0.00143 1.02091 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.033769 0.001800 NO RMS Displacement 0.004404 0.001200 NO Predicted change in Energy=-3.051348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010343 -0.015707 0.005897 2 6 0 -0.013511 -0.012294 1.536246 3 6 0 1.411991 -0.011366 2.092365 4 6 0 2.226516 1.164306 1.522160 5 6 0 2.181138 1.109257 0.012561 6 6 0 0.794896 1.158883 -0.599308 7 6 0 0.805960 1.103716 -2.128828 8 1 0 1.287621 0.188618 -2.483068 9 1 0 -0.218274 1.111894 -2.505452 10 1 0 1.328956 1.955178 -2.565883 11 1 0 0.313795 2.089320 -0.274067 12 1 0 2.773569 0.292763 -0.397751 13 8 0 2.975076 2.336193 -0.565848 14 1 0 2.636659 3.186876 -0.226391 15 1 0 3.927671 2.288952 -0.359269 16 1 0 1.790890 2.107539 1.867983 17 1 0 3.259182 1.120448 1.874399 18 1 0 1.909461 -0.953628 1.841541 19 1 0 1.408152 0.063127 3.181307 20 1 0 -0.548856 0.871031 1.900703 21 1 0 -0.557416 -0.884908 1.905751 22 1 0 0.409748 -0.959029 -0.360884 23 1 0 -1.029505 0.043476 -0.382139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530356 0.000000 3 C 2.525154 1.530139 0.000000 4 C 2.948733 2.530278 1.539736 0.000000 5 C 2.463368 2.897582 2.484546 1.511284 0.000000 6 C 1.547367 2.566275 2.999232 2.559335 1.516085 7 C 2.544899 3.917879 4.407851 3.918082 2.544935 8 H 2.814499 4.229444 4.581490 4.227924 2.806085 9 H 2.760724 4.200126 5.005937 4.711837 3.478157 10 H 3.506018 4.743483 5.057022 4.259483 2.844323 11 H 2.148159 2.793053 3.349465 2.782191 2.128297 12 H 2.829885 3.406056 2.854307 2.178282 1.089033 13 O 3.843313 4.343483 3.875611 2.508673 1.571708 14 H 4.161385 4.512758 4.135843 2.704892 2.140350 15 H 4.577418 4.941824 4.198883 2.774623 2.140167 16 H 3.349624 2.803499 2.164179 1.095013 2.142767 17 H 3.933439 3.479651 2.177297 1.091968 2.151452 18 H 2.816901 2.162669 1.094645 2.165219 2.770284 19 H 3.478731 2.175555 1.091493 2.152924 3.425324 20 H 2.160229 1.095302 2.158769 2.816380 3.327867 21 H 2.159686 1.092622 2.162514 3.478031 3.880792 22 H 1.095838 2.162073 2.814426 3.369727 2.748653 23 H 1.092138 2.171533 3.476649 3.935008 3.405864 6 7 8 9 10 6 C 0.000000 7 C 1.530555 0.000000 8 H 2.175487 1.093109 0.000000 9 H 2.159191 1.091314 1.766539 0.000000 10 H 2.187858 1.090655 1.768983 1.763150 0.000000 11 H 1.096791 2.157261 3.072570 2.493499 2.510172 12 H 2.169317 2.743311 2.562700 3.750267 3.090522 13 O 2.477975 2.943972 3.336962 3.931724 2.618211 14 H 2.764763 3.363076 3.987737 4.201228 2.949643 15 H 3.339005 3.779048 3.986450 4.814605 3.425474 16 H 2.824796 4.237009 4.781964 4.914772 4.460467 17 H 3.491906 4.695147 4.872666 5.592483 4.913110 18 H 3.415070 4.605889 4.515933 5.262128 5.312582 19 H 3.983693 5.444538 5.667046 6.007030 6.051142 20 H 2.852820 4.257556 4.801643 4.425099 4.965072 21 H 3.504447 4.700133 4.880405 4.853963 5.623167 22 H 2.165811 2.745456 2.567376 3.046688 3.768231 23 H 2.149356 2.746627 3.131140 2.511587 3.739743 11 12 13 14 15 11 H 0.000000 12 H 3.048508 0.000000 13 O 2.688586 2.060210 0.000000 14 H 2.569553 2.902413 0.976432 0.000000 15 H 3.620388 2.306123 0.975881 1.578175 0.000000 16 H 2.602022 3.064738 2.716267 2.503337 3.091827 17 H 3.772257 2.466485 2.741086 3.011807 2.607979 18 H 4.035032 2.704553 4.213547 4.684970 4.408068 19 H 4.152431 3.837545 4.654379 4.783246 4.882412 20 H 2.637806 4.081151 4.544080 4.476067 5.211264 21 H 3.789017 4.217641 5.381709 5.597105 5.943039 22 H 3.051094 2.675069 4.181077 4.708052 4.788023 23 H 2.449819 3.811267 4.618113 4.831768 5.442084 16 17 18 19 20 16 H 0.000000 17 H 1.769257 0.000000 18 H 3.063577 2.474797 0.000000 19 H 2.459864 2.500449 1.755014 0.000000 20 H 2.646590 3.816288 3.062059 2.474376 0.000000 21 H 3.804039 4.311479 2.468669 2.527701 1.755967 22 H 4.034755 4.176122 2.664554 3.819520 3.063139 23 H 4.156686 4.964340 3.817917 4.317489 2.475326 21 22 23 21 H 0.000000 22 H 2.465469 0.000000 23 H 2.513804 1.754114 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.708411 1.473735 0.092679 2 6 0 1.963337 0.692445 -0.303219 3 6 0 1.949695 -0.715969 0.294702 4 6 0 0.664094 -1.468725 -0.094369 5 6 0 -0.533685 -0.642110 0.313077 6 6 0 -0.602340 0.746568 -0.291385 7 6 0 -1.834993 1.538919 0.150591 8 1 0 -1.856457 1.653515 1.237465 9 1 0 -1.810497 2.536110 -0.292100 10 1 0 -2.763801 1.058813 -0.159803 11 1 0 -0.612022 0.641112 -1.383051 12 1 0 -0.683721 -0.619896 1.391497 13 8 0 -1.843200 -1.391984 -0.126382 14 1 0 -1.850927 -1.589895 -1.082515 15 1 0 -1.965348 -2.232376 0.354413 16 1 0 0.650340 -1.624932 -1.178096 17 1 0 0.633494 -2.447884 0.388026 18 1 0 2.020564 -0.657427 1.385481 19 1 0 2.809490 -1.295317 -0.046569 20 1 0 2.025714 0.625814 -1.394712 21 1 0 2.853501 1.230816 0.030828 22 1 0 0.710128 1.652937 1.173764 23 1 0 0.698032 2.455312 -0.386032 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6051969 1.8469095 1.1758094 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.6312424898 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000197 0.000124 -0.000013 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= 6949452. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 330. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1493 174. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 330. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1408 145. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.929976996 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0048 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 -0.000004121 -0.000017396 0.000005132 2 6 0.000000003 0.000019870 0.000005884 3 6 -0.000039012 -0.000017321 -0.000006667 4 6 0.000056934 0.000075365 -0.000006894 5 6 -0.000057663 -0.000050627 0.000008541 6 6 0.000050590 0.000035128 -0.000072013 7 6 0.000025513 -0.000037648 0.000002049 8 1 0.000009892 -0.000007945 0.000012963 9 1 0.000006167 -0.000009911 -0.000012284 10 1 0.000000306 -0.000014031 -0.000003579 11 1 0.000008334 -0.000014111 -0.000011018 12 1 0.000059123 0.000040758 0.000001919 13 8 -0.000048899 -0.000044385 0.000398193 14 1 0.000065642 0.000014219 -0.000144637 15 1 -0.000045297 0.000010140 -0.000155729 16 1 -0.000013244 -0.000004528 -0.000007404 17 1 -0.000038579 -0.000004278 -0.000015482 18 1 -0.000005470 0.000006541 0.000015578 19 1 -0.000014567 0.000017421 0.000008007 20 1 -0.000009793 0.000002799 -0.000011332 21 1 -0.000004894 0.000002758 -0.000008222 22 1 0.000001893 0.000000842 0.000004161 23 1 -0.000002857 -0.000003659 -0.000007165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000398193 RMS 0.000060562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199570 RMS 0.000029068 Search for a local minimum. Step number 9 out of a maximum of 138 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 1 2 3 4 5 6 7 8 9 DE= -5.34D-06 DEPred=-3.05D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 8.4853D-01 1.6892D-01 Trust test= 1.75D+00 RLast= 5.63D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00170 0.00354 0.00504 0.00552 0.00660 Eigenvalues --- 0.01862 0.01979 0.02898 0.03666 0.03844 Eigenvalues --- 0.04078 0.04292 0.04353 0.04687 0.04805 Eigenvalues --- 0.04891 0.05410 0.05429 0.05653 0.05688 Eigenvalues --- 0.06025 0.06324 0.07219 0.07692 0.08084 Eigenvalues --- 0.08091 0.08364 0.08563 0.09468 0.12018 Eigenvalues --- 0.12642 0.13037 0.15056 0.15977 0.16000 Eigenvalues --- 0.16015 0.16115 0.16347 0.17495 0.18106 Eigenvalues --- 0.20587 0.27274 0.27696 0.27948 0.29083 Eigenvalues --- 0.29335 0.29445 0.31373 0.33731 0.33948 Eigenvalues --- 0.33964 0.34080 0.34087 0.34142 0.34253 Eigenvalues --- 0.34272 0.34358 0.34375 0.34430 0.34536 Eigenvalues --- 0.34771 0.42235 0.55777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-2.18384509D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.00773 -1.64323 0.22564 0.60444 -0.18343 RFO-DIIS coefs: -0.01114 Iteration 1 RMS(Cart)= 0.00182258 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89195 -0.00001 0.00006 -0.00009 -0.00002 2.89193 R2 2.92410 0.00001 -0.00007 0.00005 -0.00002 2.92408 R3 2.07083 -0.00001 0.00001 -0.00001 -0.00001 2.07083 R4 2.06384 0.00001 0.00002 -0.00000 0.00002 2.06386 R5 2.89154 -0.00000 -0.00003 -0.00004 -0.00006 2.89148 R6 2.06982 -0.00000 0.00000 -0.00001 -0.00001 2.06981 R7 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R8 2.90968 0.00003 -0.00014 0.00020 0.00005 2.90973 R9 2.06858 0.00000 0.00001 0.00001 0.00002 2.06860 R10 2.06262 0.00000 0.00002 -0.00001 0.00001 2.06264 R11 2.85591 -0.00004 -0.00005 0.00000 -0.00005 2.85587 R12 2.06927 -0.00001 -0.00001 -0.00000 -0.00002 2.06926 R13 2.06352 -0.00004 -0.00016 -0.00002 -0.00019 2.06333 R14 2.86499 -0.00001 0.00003 0.00009 0.00012 2.86511 R15 2.05797 0.00000 -0.00004 0.00007 0.00003 2.05800 R16 2.97010 -0.00006 -0.00128 0.00030 -0.00097 2.96912 R17 2.89233 -0.00001 -0.00001 -0.00007 -0.00008 2.89225 R18 2.07263 -0.00001 -0.00002 -0.00002 -0.00004 2.07260 R19 2.06568 -0.00001 -0.00004 0.00001 -0.00004 2.06564 R20 2.06229 0.00001 0.00003 0.00001 0.00004 2.06232 R21 2.06104 -0.00001 -0.00000 -0.00003 -0.00003 2.06101 R22 1.84519 -0.00006 -0.00013 -0.00007 -0.00020 1.84499 R23 1.84415 -0.00008 -0.00031 -0.00008 -0.00039 1.84376 A1 1.97197 0.00000 0.00013 -0.00002 0.00011 1.97208 A2 1.91497 -0.00000 -0.00008 0.00003 -0.00005 1.91491 A3 1.93183 0.00000 0.00000 -0.00006 -0.00006 1.93177 A4 1.89974 -0.00000 -0.00001 0.00001 0.00001 1.89974 A5 1.88128 0.00000 0.00000 0.00001 0.00001 1.88130 A6 1.86029 0.00000 -0.00006 0.00003 -0.00002 1.86026 A7 1.94069 -0.00000 0.00000 -0.00005 -0.00005 1.94064 A8 1.91299 0.00000 0.00005 0.00002 0.00007 1.91306 A9 1.91498 -0.00001 -0.00007 -0.00005 -0.00012 1.91486 A10 1.91125 0.00000 0.00001 0.00005 0.00006 1.91131 A11 1.91913 0.00000 -0.00001 0.00002 0.00001 1.91914 A12 1.86319 0.00000 0.00002 0.00001 0.00003 1.86322 A13 1.93767 0.00000 -0.00001 0.00003 0.00002 1.93769 A14 1.91727 0.00000 0.00002 -0.00003 -0.00001 1.91725 A15 1.93838 0.00000 0.00009 -0.00010 -0.00001 1.93837 A16 1.90922 0.00000 -0.00004 0.00009 0.00005 1.90927 A17 1.89569 -0.00000 -0.00004 0.00002 -0.00001 1.89568 A18 1.86392 -0.00000 -0.00002 -0.00002 -0.00004 1.86389 A19 1.90310 -0.00001 0.00027 -0.00020 0.00008 1.90317 A20 1.90743 -0.00000 -0.00019 0.00012 -0.00007 1.90736 A21 1.92853 0.00001 0.00011 -0.00000 0.00011 1.92863 A22 1.91229 0.00001 -0.00016 0.00013 -0.00004 1.91225 A23 1.92746 -0.00000 -0.00024 -0.00003 -0.00027 1.92718 A24 1.88488 0.00001 0.00020 -0.00000 0.00020 1.88508 A25 2.01462 0.00002 0.00020 0.00009 0.00029 2.01491 A26 1.96852 -0.00001 0.00017 -0.00031 -0.00015 1.96838 A27 1.90075 0.00002 -0.00002 0.00016 0.00014 1.90089 A28 1.94969 0.00001 0.00019 -0.00002 0.00017 1.94986 A29 1.86273 -0.00003 -0.00017 -0.00009 -0.00026 1.86247 A30 1.74348 -0.00002 -0.00051 0.00022 -0.00029 1.74319 A31 1.86829 -0.00001 0.00034 -0.00006 0.00028 1.86858 A32 1.94685 -0.00002 0.00003 -0.00017 -0.00014 1.94671 A33 1.87518 0.00001 -0.00001 -0.00002 -0.00003 1.87515 A34 1.97743 0.00002 -0.00009 0.00017 0.00008 1.97751 A35 1.88511 -0.00001 -0.00028 0.00012 -0.00016 1.88495 A36 1.90719 0.00000 0.00001 -0.00004 -0.00003 1.90716 A37 1.93607 -0.00001 -0.00001 -0.00003 -0.00003 1.93604 A38 1.91540 -0.00000 -0.00000 0.00000 -0.00000 1.91540 A39 1.95604 0.00000 -0.00004 -0.00001 -0.00005 1.95599 A40 1.88387 0.00000 0.00000 0.00002 0.00002 1.88389 A41 1.88851 0.00001 0.00014 -0.00000 0.00014 1.88865 A42 1.88168 -0.00001 -0.00009 0.00002 -0.00007 1.88161 A43 1.95745 0.00020 0.00278 0.00052 0.00327 1.96072 A44 1.95778 0.00011 0.00251 -0.00003 0.00247 1.96025 A45 1.88273 -0.00007 0.00114 0.00019 0.00130 1.88403 D1 -0.97131 0.00000 0.00017 -0.00015 0.00002 -0.97129 D2 1.14434 0.00000 0.00021 -0.00010 0.00011 1.14445 D3 -3.09822 0.00000 0.00022 -0.00011 0.00012 -3.09810 D4 1.15197 -0.00000 0.00019 -0.00012 0.00006 1.15203 D5 -3.01556 0.00000 0.00023 -0.00008 0.00015 -3.01541 D6 -0.97494 0.00000 0.00025 -0.00008 0.00016 -0.97477 D7 -3.08301 -0.00000 0.00007 -0.00010 -0.00003 -3.08304 D8 -0.96735 0.00000 0.00011 -0.00006 0.00005 -0.96730 D9 1.07327 0.00000 0.00013 -0.00006 0.00007 1.07334 D10 0.94425 -0.00001 -0.00067 0.00003 -0.00063 0.94362 D11 3.11649 0.00000 -0.00053 0.00010 -0.00043 3.11606 D12 -1.07688 -0.00000 -0.00050 -0.00007 -0.00057 -1.07746 D13 -1.18759 -0.00001 -0.00065 0.00000 -0.00064 -1.18823 D14 0.98465 0.00000 -0.00051 0.00007 -0.00044 0.98421 D15 3.07446 0.00000 -0.00048 -0.00010 -0.00058 3.07388 D16 3.08439 -0.00001 -0.00057 -0.00005 -0.00063 3.08377 D17 -1.02655 0.00000 -0.00044 0.00001 -0.00043 -1.02698 D18 1.06326 0.00000 -0.00041 -0.00016 -0.00057 1.06270 D19 0.95966 0.00001 0.00011 0.00022 0.00033 0.95999 D20 -1.15433 0.00000 0.00016 0.00010 0.00027 -1.15406 D21 3.07078 0.00000 0.00012 0.00021 0.00032 3.07111 D22 -1.15702 0.00000 0.00005 0.00019 0.00024 -1.15678 D23 3.01218 -0.00000 0.00010 0.00007 0.00017 3.01235 D24 0.95411 -0.00000 0.00005 0.00018 0.00023 0.95434 D25 3.08415 -0.00000 0.00002 0.00014 0.00016 3.08430 D26 0.97016 -0.00000 0.00007 0.00002 0.00009 0.97025 D27 -1.08791 -0.00000 0.00002 0.00012 0.00014 -1.08776 D28 -0.95726 -0.00000 0.00008 -0.00010 -0.00002 -0.95728 D29 1.13265 -0.00000 -0.00007 0.00001 -0.00006 1.13259 D30 -3.07879 0.00001 0.00013 0.00007 0.00020 -3.07859 D31 1.16145 -0.00000 0.00007 -0.00006 0.00001 1.16146 D32 -3.03182 -0.00000 -0.00008 0.00005 -0.00003 -3.03185 D33 -0.96008 0.00001 0.00011 0.00012 0.00023 -0.95985 D34 -3.09335 -0.00000 0.00000 -0.00001 -0.00001 -3.09336 D35 -1.00344 -0.00000 -0.00015 0.00009 -0.00005 -1.00349 D36 1.06830 0.00001 0.00005 0.00016 0.00021 1.06851 D37 1.01653 0.00001 -0.00073 0.00003 -0.00071 1.01582 D38 -1.25397 -0.00002 -0.00137 0.00028 -0.00109 -1.25507 D39 3.11056 -0.00001 -0.00083 0.00008 -0.00075 3.10982 D40 -1.07037 0.00001 -0.00057 -0.00007 -0.00064 -1.07101 D41 2.94231 -0.00001 -0.00121 0.00018 -0.00103 2.94129 D42 1.02366 0.00000 -0.00067 -0.00002 -0.00068 1.02298 D43 3.13872 0.00000 -0.00057 -0.00013 -0.00070 3.13802 D44 0.86821 -0.00002 -0.00121 0.00012 -0.00108 0.86713 D45 -1.05044 -0.00001 -0.00067 -0.00007 -0.00074 -1.05118 D46 -0.99068 -0.00000 0.00103 -0.00006 0.00097 -0.98971 D47 3.13903 0.00001 0.00081 0.00009 0.00090 3.13993 D48 1.02384 -0.00000 0.00105 -0.00005 0.00100 1.02483 D49 1.28890 0.00002 0.00164 -0.00045 0.00119 1.29009 D50 -0.86458 0.00003 0.00142 -0.00030 0.00112 -0.86346 D51 -2.97977 0.00002 0.00167 -0.00044 0.00122 -2.97855 D52 -3.10539 -0.00002 0.00105 -0.00025 0.00080 -3.10460 D53 1.02432 -0.00001 0.00083 -0.00011 0.00072 1.02504 D54 -1.09088 -0.00002 0.00107 -0.00025 0.00082 -1.09005 D55 -0.97629 -0.00006 0.00611 -0.00035 0.00575 -0.97054 D56 1.14575 0.00008 0.01140 0.00026 0.01166 1.15741 D57 1.20938 -0.00005 0.00624 -0.00021 0.00602 1.21540 D58 -2.95177 0.00010 0.01152 0.00040 0.01193 -2.93984 D59 -3.04242 -0.00005 0.00618 -0.00017 0.00600 -3.03642 D60 -0.92038 0.00009 0.01147 0.00044 0.01191 -0.90847 D61 -1.07851 0.00000 0.00039 -0.00042 -0.00003 -1.07854 D62 1.00162 0.00000 0.00039 -0.00041 -0.00002 1.00160 D63 3.09171 -0.00000 0.00024 -0.00039 -0.00015 3.09155 D64 1.03115 -0.00000 0.00079 -0.00050 0.00029 1.03145 D65 3.11129 -0.00000 0.00078 -0.00049 0.00030 3.11159 D66 -1.08181 -0.00001 0.00064 -0.00047 0.00017 -1.08164 D67 3.13387 0.00000 0.00037 -0.00026 0.00011 3.13399 D68 -1.06918 0.00000 0.00037 -0.00025 0.00012 -1.06906 D69 1.02091 -0.00000 0.00022 -0.00023 -0.00001 1.02090 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.016678 0.001800 NO RMS Displacement 0.001824 0.001200 NO Predicted change in Energy=-5.246827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010495 -0.015702 0.005929 2 6 0 -0.013836 -0.012460 1.536265 3 6 0 1.411600 -0.011640 2.092464 4 6 0 2.226096 1.164358 1.522816 5 6 0 2.180927 1.110034 0.013210 6 6 0 0.794829 1.158853 -0.599207 7 6 0 0.806359 1.103193 -2.128665 8 1 0 1.288256 0.188055 -2.482423 9 1 0 -0.217783 1.111105 -2.505602 10 1 0 1.329258 1.954659 -2.565785 11 1 0 0.313395 2.089263 -0.274448 12 1 0 2.774403 0.294390 -0.397324 13 8 0 2.973606 2.337448 -0.564513 14 1 0 2.640033 3.188911 -0.222525 15 1 0 3.928010 2.287731 -0.368095 16 1 0 1.790283 2.107365 1.868997 17 1 0 3.258719 1.120412 1.874861 18 1 0 1.909140 -0.953794 1.841323 19 1 0 1.407674 0.062402 3.181443 20 1 0 -0.549256 0.870769 1.900833 21 1 0 -0.557747 -0.885191 1.905484 22 1 0 0.409553 -0.959038 -0.360853 23 1 0 -1.029647 0.043525 -0.382159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530343 0.000000 3 C 2.525074 1.530106 0.000000 4 C 2.948868 2.530292 1.539764 0.000000 5 C 2.463669 2.897702 2.484616 1.511259 0.000000 6 C 1.547357 2.566351 2.999259 2.559597 1.516148 7 C 2.544733 3.917795 4.407619 3.918254 2.545018 8 H 2.814279 4.229126 4.580905 4.227843 2.806260 9 H 2.760517 4.200082 5.005762 4.712062 3.478250 10 H 3.505848 4.743446 5.056916 4.259760 2.844283 11 H 2.148114 2.793386 3.349944 2.782811 2.128218 12 H 2.830976 3.406935 2.854809 2.178170 1.089049 13 O 3.842860 4.342827 3.875255 2.508357 1.571193 14 H 4.164976 4.514991 4.136635 2.704879 2.141979 15 H 4.577938 4.945262 4.204019 2.781011 2.141182 16 H 3.349811 2.803429 2.164144 1.095005 2.142713 17 H 3.933372 3.479607 2.177325 1.091869 2.151159 18 H 2.816680 2.162638 1.094655 2.165288 2.770425 19 H 3.478676 2.175524 1.091500 2.152942 3.425369 20 H 2.160268 1.095299 2.158779 2.816322 3.327803 21 H 2.159585 1.092621 2.162494 3.478055 3.880975 22 H 1.095834 2.162019 2.814325 3.369992 2.749318 23 H 1.092150 2.171488 3.476563 3.935106 3.406104 6 7 8 9 10 6 C 0.000000 7 C 1.530514 0.000000 8 H 2.175413 1.093091 0.000000 9 H 2.159167 1.091334 1.766553 0.000000 10 H 2.187773 1.090638 1.769045 1.763105 0.000000 11 H 1.096773 2.157190 3.072475 2.493389 2.510044 12 H 2.169509 2.743156 2.562729 3.750338 3.089848 13 O 2.477369 2.943963 3.337466 3.931502 2.618301 14 H 2.769080 3.368375 3.992441 4.206760 2.955060 15 H 3.338353 3.774579 3.980871 4.810508 3.419692 16 H 2.825356 4.237661 4.782326 4.915484 4.461296 17 H 3.491882 4.694953 4.872160 5.592370 4.913057 18 H 3.414843 4.605228 4.514875 5.261499 5.312059 19 H 3.983854 5.444453 5.666518 6.007026 6.051232 20 H 2.853026 4.257766 4.801613 4.425416 4.965311 21 H 3.504434 4.699874 4.879889 4.853706 5.622970 22 H 2.165805 2.745070 2.566905 3.046144 3.767919 23 H 2.149367 2.746652 3.131241 2.511546 3.739664 11 12 13 14 15 11 H 0.000000 12 H 3.048480 0.000000 13 O 2.687463 2.059543 0.000000 14 H 2.573940 2.902906 0.976328 0.000000 15 H 3.621271 2.303274 0.975674 1.578671 0.000000 16 H 2.603053 3.064569 2.715725 2.503254 3.099515 17 H 3.772683 2.465704 2.740987 3.010064 2.615613 18 H 4.035230 2.705214 4.213479 4.685688 4.411898 19 H 4.153167 3.837882 4.654047 4.783383 4.889110 20 H 2.638322 4.081722 4.543087 4.478169 5.215528 21 H 3.789244 4.218716 5.381147 5.599333 5.946311 22 H 3.051041 2.676738 4.181228 4.711651 4.787599 23 H 2.449573 3.812343 4.617507 4.835854 5.441969 16 17 18 19 20 16 H 0.000000 17 H 1.769298 0.000000 18 H 3.063590 2.474837 0.000000 19 H 2.459832 2.500582 1.755004 0.000000 20 H 2.646436 3.816238 3.062071 2.474469 0.000000 21 H 3.803941 4.311473 2.468675 2.527624 1.755987 22 H 4.035031 4.176155 2.664276 3.819351 3.063125 23 H 4.156819 4.964263 3.817720 4.317424 2.475311 21 22 23 21 H 0.000000 22 H 2.465240 0.000000 23 H 2.513666 1.754104 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.708761 1.473613 0.092218 2 6 0 1.963506 0.691918 -0.303408 3 6 0 1.949555 -0.716194 0.295131 4 6 0 0.663970 -1.469033 -0.093945 5 6 0 -0.533898 -0.642236 0.312778 6 6 0 -0.602233 0.746659 -0.291380 7 6 0 -1.834442 1.539397 0.150998 8 1 0 -1.855439 1.654032 1.237859 9 1 0 -1.809794 2.536575 -0.291764 10 1 0 -2.763468 1.059598 -0.159157 11 1 0 -0.612315 0.641273 -1.383031 12 1 0 -0.684760 -0.620524 1.391109 13 8 0 -1.842959 -1.391353 -0.127481 14 1 0 -1.850719 -1.595037 -1.082295 15 1 0 -1.973135 -2.226881 0.359228 16 1 0 0.650533 -1.625642 -1.177610 17 1 0 0.632961 -2.447818 0.388957 18 1 0 2.020202 -0.657156 1.385908 19 1 0 2.809387 -1.295783 -0.045659 20 1 0 2.025929 0.624848 -1.394868 21 1 0 2.853709 1.230305 0.030508 22 1 0 0.710652 1.653301 1.173218 23 1 0 0.698622 2.454999 -0.386916 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6051485 1.8469036 1.1758465 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.6320997767 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000081 0.000027 0.000134 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6931200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1479. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1479 279. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1479. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1517 1498. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.929978424 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0048 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 -0.000007040 -0.000011980 0.000002327 2 6 -0.000001513 0.000004481 -0.000005645 3 6 -0.000020614 -0.000001225 0.000006778 4 6 -0.000000891 0.000039903 -0.000008294 5 6 -0.000032220 -0.000023528 0.000012542 6 6 0.000020192 0.000011794 -0.000016506 7 6 0.000015794 -0.000014285 0.000000272 8 1 0.000017271 -0.000014257 0.000001506 9 1 0.000014405 -0.000017893 -0.000007276 10 1 0.000014817 -0.000014232 -0.000007701 11 1 0.000001244 -0.000007578 -0.000009418 12 1 0.000014537 0.000000886 0.000009391 13 8 -0.000031028 0.000042903 0.000042097 14 1 0.000006894 -0.000029804 -0.000022949 15 1 0.000033552 -0.000009398 0.000000522 16 1 -0.000007855 0.000003376 -0.000005829 17 1 -0.000011612 0.000009473 0.000002957 18 1 -0.000005640 0.000011495 0.000012338 19 1 -0.000013456 0.000016876 0.000007210 20 1 -0.000008974 0.000006047 -0.000010609 21 1 -0.000008123 0.000005047 0.000001740 22 1 0.000006264 -0.000003366 0.000004580 23 1 0.000003996 -0.000004735 -0.000010034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042903 RMS 0.000015409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034800 RMS 0.000005486 Search for a local minimum. Step number 10 out of a maximum of 138 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 2 3 4 5 6 7 8 9 10 DE= -1.43D-06 DEPred=-5.25D-07 R= 2.72D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 8.4853D-01 7.1294D-02 Trust test= 2.72D+00 RLast= 2.38D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00160 0.00354 0.00503 0.00551 0.00650 Eigenvalues --- 0.01858 0.01977 0.02514 0.03203 0.03673 Eigenvalues --- 0.03868 0.04130 0.04308 0.04402 0.04802 Eigenvalues --- 0.04891 0.05413 0.05429 0.05654 0.05689 Eigenvalues --- 0.06030 0.06323 0.07218 0.07706 0.08087 Eigenvalues --- 0.08094 0.08370 0.08559 0.09472 0.12018 Eigenvalues --- 0.13027 0.13448 0.15060 0.15759 0.16000 Eigenvalues --- 0.16012 0.16050 0.16222 0.17473 0.17990 Eigenvalues --- 0.20634 0.27264 0.27706 0.27940 0.29061 Eigenvalues --- 0.29341 0.29448 0.31089 0.33783 0.33937 Eigenvalues --- 0.33971 0.34081 0.34089 0.34143 0.34192 Eigenvalues --- 0.34272 0.34356 0.34375 0.34428 0.34487 Eigenvalues --- 0.34770 0.47366 0.56593 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-5.06316329D-08. 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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.19438 -0.28846 0.23372 -0.13965 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036340 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89193 0.00000 -0.00001 0.00002 0.00001 2.89194 R2 2.92408 0.00001 -0.00001 0.00007 0.00006 2.92414 R3 2.07083 -0.00000 -0.00000 0.00000 -0.00000 2.07082 R4 2.06386 0.00000 0.00001 -0.00001 0.00000 2.06387 R5 2.89148 -0.00000 -0.00000 -0.00001 -0.00001 2.89147 R6 2.06981 -0.00000 0.00000 -0.00000 -0.00000 2.06981 R7 2.06476 0.00000 -0.00000 0.00001 0.00001 2.06476 R8 2.90973 0.00001 -0.00000 0.00003 0.00003 2.90976 R9 2.06860 -0.00000 0.00000 -0.00001 -0.00000 2.06859 R10 2.06264 0.00000 0.00000 0.00001 0.00001 2.06264 R11 2.85587 -0.00002 0.00001 -0.00009 -0.00009 2.85578 R12 2.06926 -0.00001 0.00000 -0.00002 -0.00002 2.06924 R13 2.06333 -0.00000 -0.00002 -0.00000 -0.00002 2.06331 R14 2.86511 -0.00001 0.00005 -0.00011 -0.00005 2.86505 R15 2.05800 0.00000 0.00001 0.00000 0.00002 2.05802 R16 2.96912 0.00000 -0.00004 0.00014 0.00010 2.96922 R17 2.89225 -0.00000 -0.00000 -0.00002 -0.00002 2.89223 R18 2.07260 -0.00000 -0.00001 -0.00000 -0.00001 2.07259 R19 2.06564 0.00000 -0.00000 0.00001 0.00000 2.06565 R20 2.06232 -0.00000 0.00001 -0.00001 -0.00000 2.06232 R21 2.06101 0.00000 -0.00001 0.00001 0.00000 2.06101 R22 1.84499 -0.00003 -0.00003 -0.00005 -0.00008 1.84492 R23 1.84376 0.00003 -0.00003 0.00006 0.00003 1.84379 A1 1.97208 -0.00000 -0.00000 0.00001 0.00001 1.97210 A2 1.91491 0.00000 -0.00001 0.00000 -0.00001 1.91491 A3 1.93177 0.00000 -0.00000 0.00001 0.00001 1.93178 A4 1.89974 0.00000 -0.00000 0.00000 -0.00000 1.89974 A5 1.88130 0.00000 0.00001 -0.00004 -0.00002 1.88127 A6 1.86026 -0.00000 -0.00000 0.00001 0.00001 1.86027 A7 1.94064 -0.00000 -0.00001 0.00002 0.00001 1.94065 A8 1.91306 0.00000 0.00001 -0.00001 -0.00001 1.91305 A9 1.91486 0.00000 -0.00002 0.00005 0.00003 1.91489 A10 1.91131 -0.00000 0.00002 -0.00004 -0.00002 1.91129 A11 1.91914 0.00000 -0.00000 -0.00000 -0.00000 1.91914 A12 1.86322 -0.00000 0.00000 -0.00001 -0.00001 1.86322 A13 1.93769 0.00000 -0.00000 -0.00001 -0.00001 1.93768 A14 1.91725 -0.00000 0.00001 0.00000 0.00001 1.91726 A15 1.93837 0.00000 0.00000 0.00004 0.00004 1.93841 A16 1.90927 -0.00000 0.00001 -0.00003 -0.00003 1.90924 A17 1.89568 -0.00000 -0.00001 -0.00000 -0.00002 1.89566 A18 1.86389 0.00000 -0.00000 0.00001 0.00001 1.86389 A19 1.90317 -0.00000 0.00000 -0.00003 -0.00003 1.90315 A20 1.90736 0.00000 -0.00001 0.00002 0.00002 1.90738 A21 1.92863 0.00000 0.00002 0.00001 0.00002 1.92866 A22 1.91225 0.00000 -0.00001 0.00003 0.00002 1.91228 A23 1.92718 -0.00000 -0.00002 -0.00006 -0.00008 1.92710 A24 1.88508 0.00000 0.00002 0.00003 0.00004 1.88512 A25 2.01491 0.00001 0.00003 0.00003 0.00006 2.01497 A26 1.96838 0.00000 -0.00006 0.00010 0.00004 1.96841 A27 1.90089 -0.00002 -0.00002 -0.00016 -0.00018 1.90071 A28 1.94986 -0.00000 0.00002 0.00007 0.00009 1.94995 A29 1.86247 0.00001 0.00001 0.00002 0.00003 1.86250 A30 1.74319 -0.00000 0.00002 -0.00008 -0.00006 1.74312 A31 1.86858 -0.00000 0.00003 -0.00005 -0.00002 1.86856 A32 1.94671 0.00000 -0.00003 0.00004 0.00000 1.94671 A33 1.87515 -0.00000 -0.00003 -0.00001 -0.00003 1.87512 A34 1.97751 0.00000 0.00005 -0.00005 -0.00000 1.97751 A35 1.88495 -0.00000 0.00000 0.00001 0.00001 1.88497 A36 1.90716 0.00000 -0.00003 0.00006 0.00004 1.90720 A37 1.93604 0.00000 -0.00000 0.00003 0.00002 1.93606 A38 1.91540 -0.00000 0.00002 -0.00007 -0.00004 1.91535 A39 1.95599 0.00000 -0.00003 0.00004 0.00001 1.95600 A40 1.88389 0.00000 -0.00001 -0.00000 -0.00001 1.88388 A41 1.88865 -0.00000 0.00001 -0.00001 0.00000 1.88866 A42 1.88161 0.00000 -0.00000 0.00002 0.00002 1.88163 A43 1.96072 0.00000 0.00023 -0.00012 0.00012 1.96084 A44 1.96025 0.00000 0.00015 -0.00006 0.00009 1.96033 A45 1.88403 0.00000 0.00008 0.00003 0.00011 1.88414 D1 -0.97129 0.00000 -0.00003 0.00008 0.00005 -0.97124 D2 1.14445 0.00000 -0.00001 0.00003 0.00002 1.14447 D3 -3.09810 0.00000 -0.00001 0.00004 0.00003 -3.09807 D4 1.15203 -0.00000 -0.00004 0.00009 0.00005 1.15208 D5 -3.01541 -0.00000 -0.00002 0.00004 0.00002 -3.01539 D6 -0.97477 -0.00000 -0.00002 0.00005 0.00003 -0.97475 D7 -3.08304 0.00000 -0.00005 0.00011 0.00006 -3.08298 D8 -0.96730 0.00000 -0.00002 0.00006 0.00004 -0.96726 D9 1.07334 0.00000 -0.00003 0.00007 0.00004 1.07338 D10 0.94362 -0.00000 -0.00007 -0.00002 -0.00009 0.94353 D11 3.11606 -0.00000 -0.00000 -0.00010 -0.00010 3.11596 D12 -1.07746 -0.00000 -0.00007 -0.00000 -0.00008 -1.07753 D13 -1.18823 -0.00000 -0.00005 -0.00003 -0.00008 -1.18832 D14 0.98421 -0.00000 0.00001 -0.00011 -0.00010 0.98411 D15 3.07388 0.00000 -0.00006 -0.00002 -0.00008 3.07380 D16 3.08377 -0.00000 -0.00006 -0.00002 -0.00008 3.08369 D17 -1.02698 -0.00000 0.00000 -0.00010 -0.00010 -1.02707 D18 1.06270 0.00000 -0.00006 -0.00001 -0.00007 1.06262 D19 0.95999 -0.00000 0.00008 -0.00008 -0.00000 0.95999 D20 -1.15406 0.00000 0.00006 -0.00003 0.00003 -1.15403 D21 3.07111 -0.00000 0.00006 -0.00006 -0.00000 3.07111 D22 -1.15678 0.00000 0.00006 -0.00004 0.00002 -1.15676 D23 3.01235 0.00000 0.00005 0.00001 0.00005 3.01241 D24 0.95434 -0.00000 0.00005 -0.00003 0.00002 0.95436 D25 3.08430 0.00000 0.00005 -0.00001 0.00004 3.08435 D26 0.97025 0.00000 0.00004 0.00004 0.00008 0.97033 D27 -1.08776 0.00000 0.00003 0.00001 0.00004 -1.08772 D28 -0.95728 0.00000 -0.00002 -0.00001 -0.00002 -0.95730 D29 1.13259 0.00000 -0.00003 0.00003 -0.00000 1.13259 D30 -3.07859 0.00000 -0.00000 0.00008 0.00008 -3.07852 D31 1.16146 -0.00000 -0.00001 -0.00003 -0.00004 1.16143 D32 -3.03185 0.00000 -0.00002 0.00000 -0.00002 -3.03187 D33 -0.95985 0.00000 0.00001 0.00005 0.00006 -0.95979 D34 -3.09336 -0.00000 -0.00001 -0.00004 -0.00005 -3.09342 D35 -1.00349 -0.00000 -0.00002 -0.00001 -0.00003 -1.00353 D36 1.06851 0.00000 0.00000 0.00004 0.00005 1.06856 D37 1.01582 0.00000 -0.00009 0.00014 0.00005 1.01587 D38 -1.25507 -0.00000 -0.00009 -0.00008 -0.00017 -1.25524 D39 3.10982 0.00001 -0.00007 0.00006 -0.00001 3.10981 D40 -1.07101 0.00000 -0.00008 0.00011 0.00003 -1.07098 D41 2.94129 -0.00000 -0.00008 -0.00012 -0.00019 2.94109 D42 1.02298 0.00000 -0.00006 0.00003 -0.00003 1.02295 D43 3.13802 0.00000 -0.00008 0.00009 0.00001 3.13803 D44 0.86713 -0.00000 -0.00008 -0.00013 -0.00021 0.86692 D45 -1.05118 0.00000 -0.00006 0.00002 -0.00004 -1.05122 D46 -0.98971 -0.00000 0.00012 -0.00011 0.00001 -0.98970 D47 3.13993 -0.00000 0.00010 -0.00008 0.00002 3.13995 D48 1.02483 -0.00001 0.00010 -0.00014 -0.00003 1.02480 D49 1.29009 0.00000 0.00008 0.00012 0.00020 1.29029 D50 -0.86346 0.00000 0.00006 0.00015 0.00021 -0.86324 D51 -2.97855 0.00000 0.00006 0.00010 0.00016 -2.97839 D52 -3.10460 0.00001 0.00011 0.00007 0.00018 -3.10442 D53 1.02504 0.00001 0.00010 0.00009 0.00019 1.02523 D54 -1.09005 0.00000 0.00010 0.00004 0.00014 -1.08991 D55 -0.97054 -0.00001 0.00162 0.00008 0.00171 -0.96884 D56 1.15741 0.00001 0.00201 -0.00000 0.00200 1.15941 D57 1.21540 -0.00000 0.00166 0.00003 0.00169 1.21708 D58 -2.93984 0.00001 0.00204 -0.00006 0.00198 -2.93785 D59 -3.03642 -0.00000 0.00169 0.00008 0.00177 -3.03465 D60 -0.90847 0.00001 0.00207 -0.00001 0.00206 -0.90641 D61 -1.07854 0.00000 -0.00002 -0.00005 -0.00007 -1.07861 D62 1.00160 -0.00000 -0.00001 -0.00008 -0.00009 1.00151 D63 3.09155 -0.00000 -0.00002 -0.00007 -0.00009 3.09146 D64 1.03145 -0.00000 0.00004 -0.00013 -0.00009 1.03135 D65 3.11159 -0.00000 0.00004 -0.00016 -0.00012 3.11147 D66 -1.08164 -0.00000 0.00004 -0.00016 -0.00012 -1.08176 D67 3.13399 0.00000 0.00005 -0.00010 -0.00005 3.13394 D68 -1.06906 -0.00000 0.00006 -0.00013 -0.00007 -1.06913 D69 1.02090 0.00000 0.00005 -0.00013 -0.00008 1.02082 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002667 0.001800 NO RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-2.468353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010548 -0.015740 0.005921 2 6 0 -0.013868 -0.012511 1.536265 3 6 0 1.411564 -0.011597 2.092455 4 6 0 2.225972 1.164479 1.522797 5 6 0 2.180799 1.110108 0.013238 6 6 0 0.794760 1.158851 -0.599247 7 6 0 0.806381 1.103111 -2.128692 8 1 0 1.288407 0.188019 -2.482400 9 1 0 -0.217756 1.110855 -2.505641 10 1 0 1.329178 1.954629 -2.565839 11 1 0 0.313247 2.089229 -0.274529 12 1 0 2.774473 0.294611 -0.397324 13 8 0 2.973444 2.337708 -0.564277 14 1 0 2.640843 3.189033 -0.221113 15 1 0 3.928133 2.287227 -0.369355 16 1 0 1.790108 2.107452 1.868972 17 1 0 3.258615 1.120591 1.874750 18 1 0 1.909186 -0.953696 1.841280 19 1 0 1.407680 0.062438 3.181437 20 1 0 -0.549318 0.870696 1.900839 21 1 0 -0.557731 -0.885263 1.905518 22 1 0 0.409510 -0.959069 -0.360867 23 1 0 -1.029703 0.043485 -0.382163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530351 0.000000 3 C 2.525083 1.530099 0.000000 4 C 2.948873 2.530290 1.539781 0.000000 5 C 2.463654 2.897662 2.484570 1.511213 0.000000 6 C 1.547390 2.566394 2.999276 2.559584 1.516120 7 C 2.544754 3.917822 4.407596 3.918211 2.544982 8 H 2.814346 4.229160 4.580863 4.227778 2.806211 9 H 2.760452 4.200062 5.005703 4.712005 3.478191 10 H 3.505877 4.743487 5.056930 4.259756 2.844312 11 H 2.148114 2.793437 3.349983 2.782815 2.128201 12 H 2.831125 3.407042 2.854870 2.178162 1.089057 13 O 3.842923 4.342792 3.875169 2.508199 1.571245 14 H 4.165572 4.515058 4.136153 2.704101 2.142076 15 H 4.577958 4.945660 4.204548 2.781754 2.141299 16 H 3.349816 2.803438 2.164165 1.094994 2.142681 17 H 3.933344 3.479603 2.177348 1.091856 2.151052 18 H 2.816679 2.162636 1.094653 2.165283 2.770343 19 H 3.478705 2.175548 1.091503 2.152948 3.425320 20 H 2.160268 1.095297 2.158754 2.816285 3.327747 21 H 2.159617 1.092626 2.162489 3.478062 3.880951 22 H 1.095833 2.162020 2.814357 3.370042 2.749348 23 H 1.092151 2.171502 3.476571 3.935088 3.406075 6 7 8 9 10 6 C 0.000000 7 C 1.530504 0.000000 8 H 2.175423 1.093093 0.000000 9 H 2.159126 1.091333 1.766549 0.000000 10 H 2.187773 1.090640 1.769050 1.763117 0.000000 11 H 1.096767 2.157204 3.072496 2.493399 2.510047 12 H 2.169551 2.743118 2.562673 3.750292 3.089822 13 O 2.477417 2.944110 3.337620 3.931643 2.618513 14 H 2.769954 3.369744 3.993568 4.208263 2.956681 15 H 3.338279 3.773954 3.979922 4.809985 3.419025 16 H 2.825361 4.237656 4.782297 4.915481 4.461318 17 H 3.491806 4.694817 4.871977 5.592233 4.912961 18 H 3.414817 4.605139 4.514762 5.261365 5.312011 19 H 3.983889 5.444450 5.666484 6.007002 6.051259 20 H 2.853070 4.257823 4.801673 4.425457 4.965367 21 H 3.504495 4.699924 4.879957 4.853698 5.623028 22 H 2.165832 2.745050 2.566938 3.045997 3.767934 23 H 2.149379 2.746703 3.131377 2.511513 3.739683 11 12 13 14 15 11 H 0.000000 12 H 3.048502 0.000000 13 O 2.687442 2.059541 0.000000 14 H 2.574903 2.902858 0.976288 0.000000 15 H 3.621546 2.302657 0.975691 1.578716 0.000000 16 H 2.603084 3.064549 2.715512 2.502403 3.100577 17 H 3.772646 2.465554 2.740721 3.008777 2.616353 18 H 4.035227 2.705243 4.213394 4.685188 4.412101 19 H 4.153236 3.837911 4.653907 4.782639 4.889836 20 H 2.638383 4.081791 4.542992 4.478225 5.216120 21 H 3.789302 4.218858 5.381136 5.599404 5.946656 22 H 3.051040 2.676956 4.181373 4.712232 4.787402 23 H 2.449524 3.812486 4.617555 4.836664 5.441937 16 17 18 19 20 16 H 0.000000 17 H 1.769306 0.000000 18 H 3.063589 2.474823 0.000000 19 H 2.459858 2.500616 1.755010 0.000000 20 H 2.646412 3.816214 3.062057 2.474481 0.000000 21 H 3.803949 4.311484 2.468701 2.527637 1.755985 22 H 4.035070 4.176167 2.664302 3.819390 3.063120 23 H 4.156790 4.964220 3.817739 4.317457 2.475307 21 22 23 21 H 0.000000 22 H 2.465259 0.000000 23 H 2.513725 1.754109 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.708893 1.473604 0.092155 2 6 0 1.963579 0.691757 -0.303385 3 6 0 1.949464 -0.716328 0.295199 4 6 0 0.663802 -1.469047 -0.093919 5 6 0 -0.533936 -0.642123 0.312757 6 6 0 -0.602198 0.746740 -0.291411 7 6 0 -1.834325 1.539565 0.151009 8 1 0 -1.855335 1.654152 1.237877 9 1 0 -1.809528 2.536763 -0.291696 10 1 0 -2.763402 1.059893 -0.159193 11 1 0 -0.612282 0.641355 -1.383057 12 1 0 -0.684953 -0.620497 1.391076 13 8 0 -1.842965 -1.391314 -0.127659 14 1 0 -1.850033 -1.596400 -1.082138 15 1 0 -1.974172 -2.225986 0.360275 16 1 0 0.650378 -1.625693 -1.177568 17 1 0 0.632605 -2.447777 0.389054 18 1 0 2.020035 -0.657266 1.385977 19 1 0 2.809242 -1.296048 -0.045515 20 1 0 2.026022 0.624617 -1.394838 21 1 0 2.853848 1.230052 0.030517 22 1 0 0.710787 1.653378 1.173140 23 1 0 0.698840 2.454950 -0.387065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6050434 1.8469391 1.1758469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.6312891355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000019 0.000011 0.000037 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= 6940323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 321. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1379 322. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1380 318. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.929978360 A.U. after 5 cycles NFock= 5 Conv=0.80D-08 -V/T= 2.0048 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 -0.000001283 -0.000009905 -0.000000532 2 6 -0.000004646 0.000008626 -0.000004450 3 6 -0.000011267 0.000007194 0.000009976 4 6 -0.000004637 0.000008469 0.000003830 5 6 -0.000006978 0.000001586 0.000003886 6 6 0.000014351 -0.000001334 -0.000007957 7 6 0.000010100 -0.000013552 -0.000001921 8 1 0.000016796 -0.000013670 0.000004016 9 1 0.000014428 -0.000016859 -0.000012111 10 1 0.000014408 -0.000014627 -0.000004453 11 1 0.000001975 -0.000004788 -0.000012255 12 1 0.000002668 -0.000003920 0.000012881 13 8 0.000000801 0.000014702 0.000004163 14 1 -0.000000383 -0.000004846 -0.000010423 15 1 0.000005253 -0.000003238 0.000007146 16 1 -0.000012062 0.000007485 -0.000003452 17 1 -0.000009273 0.000010485 0.000011360 18 1 -0.000005394 0.000009796 0.000013149 19 1 -0.000017230 0.000014817 0.000004972 20 1 -0.000010894 0.000006527 -0.000010460 21 1 -0.000007287 0.000006417 -0.000002469 22 1 0.000006226 -0.000003406 0.000004051 23 1 0.000004326 -0.000005958 -0.000008948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017230 RMS 0.000008980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009261 RMS 0.000001630 Search for a local minimum. Step number 11 out of a maximum of 138 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 2 3 4 5 6 7 8 9 10 11 DE= 6.44D-08 DEPred=-2.47D-08 R=-2.61D+00 Trust test=-2.61D+00 RLast= 4.66D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00142 0.00349 0.00505 0.00552 0.00653 Eigenvalues --- 0.01857 0.01977 0.02456 0.03182 0.03685 Eigenvalues --- 0.03880 0.04132 0.04317 0.04458 0.04808 Eigenvalues --- 0.04892 0.05418 0.05447 0.05655 0.05694 Eigenvalues --- 0.06044 0.06323 0.07219 0.07737 0.08079 Eigenvalues --- 0.08096 0.08358 0.08545 0.09471 0.12031 Eigenvalues --- 0.12917 0.13069 0.15220 0.15664 0.15998 Eigenvalues --- 0.16009 0.16148 0.16193 0.17637 0.18032 Eigenvalues --- 0.20652 0.27276 0.27702 0.28123 0.29002 Eigenvalues --- 0.29335 0.29637 0.30897 0.33779 0.33924 Eigenvalues --- 0.33973 0.34081 0.34091 0.34108 0.34214 Eigenvalues --- 0.34275 0.34358 0.34377 0.34432 0.34476 Eigenvalues --- 0.34770 0.48540 0.55693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.76758592D-09. 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: 0.82693 0.19133 -0.01826 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004754 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89194 -0.00000 -0.00000 -0.00000 -0.00001 2.89194 R2 2.92414 0.00000 -0.00001 0.00003 0.00002 2.92416 R3 2.07082 -0.00000 0.00000 -0.00000 -0.00000 2.07082 R4 2.06387 0.00000 0.00000 0.00000 0.00000 2.06387 R5 2.89147 0.00000 0.00000 0.00000 0.00000 2.89147 R6 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R7 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R8 2.90976 0.00000 -0.00000 0.00002 0.00002 2.90978 R9 2.06859 0.00000 0.00000 -0.00000 0.00000 2.06860 R10 2.06264 -0.00000 -0.00000 0.00000 0.00000 2.06264 R11 2.85578 0.00000 0.00001 -0.00001 0.00001 2.85579 R12 2.06924 -0.00000 0.00000 -0.00001 -0.00001 2.06923 R13 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R14 2.86505 -0.00000 0.00001 -0.00003 -0.00002 2.86503 R15 2.05802 0.00000 -0.00000 0.00000 0.00000 2.05802 R16 2.96922 0.00001 -0.00003 0.00009 0.00005 2.96928 R17 2.89223 -0.00000 0.00000 -0.00001 -0.00000 2.89223 R18 2.07259 -0.00000 0.00000 -0.00001 -0.00000 2.07259 R19 2.06565 -0.00000 -0.00000 0.00000 -0.00000 2.06565 R20 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R21 2.06101 -0.00000 -0.00000 -0.00000 -0.00000 2.06101 R22 1.84492 -0.00001 0.00001 -0.00002 -0.00001 1.84490 R23 1.84379 0.00000 -0.00001 0.00002 0.00000 1.84379 A1 1.97210 0.00000 -0.00000 -0.00001 -0.00001 1.97209 A2 1.91491 0.00000 0.00000 0.00001 0.00001 1.91492 A3 1.93178 -0.00000 -0.00000 0.00000 -0.00000 1.93178 A4 1.89974 -0.00000 0.00000 -0.00000 -0.00000 1.89974 A5 1.88127 -0.00000 0.00000 -0.00001 -0.00000 1.88127 A6 1.86027 0.00000 -0.00000 0.00001 0.00001 1.86028 A7 1.94065 0.00000 -0.00000 0.00001 0.00001 1.94066 A8 1.91305 -0.00000 0.00000 0.00000 0.00000 1.91306 A9 1.91489 -0.00000 -0.00001 -0.00001 -0.00001 1.91487 A10 1.91129 0.00000 0.00001 0.00000 0.00001 1.91129 A11 1.91914 -0.00000 0.00000 -0.00001 -0.00000 1.91914 A12 1.86322 0.00000 0.00000 -0.00000 -0.00000 1.86321 A13 1.93768 -0.00000 0.00000 -0.00001 -0.00001 1.93767 A14 1.91726 0.00000 -0.00000 0.00001 0.00001 1.91727 A15 1.93841 0.00000 -0.00001 0.00000 -0.00000 1.93840 A16 1.90924 -0.00000 0.00001 -0.00002 -0.00001 1.90923 A17 1.89566 0.00000 0.00000 0.00001 0.00001 1.89567 A18 1.86389 -0.00000 -0.00000 0.00000 0.00000 1.86390 A19 1.90315 0.00000 0.00001 -0.00001 -0.00001 1.90314 A20 1.90738 -0.00000 -0.00000 -0.00001 -0.00001 1.90736 A21 1.92866 -0.00000 -0.00000 -0.00001 -0.00001 1.92865 A22 1.91228 -0.00000 -0.00000 0.00001 0.00001 1.91228 A23 1.92710 0.00000 0.00001 0.00000 0.00001 1.92711 A24 1.88512 0.00000 -0.00000 0.00001 0.00001 1.88513 A25 2.01497 0.00000 -0.00001 0.00003 0.00002 2.01499 A26 1.96841 -0.00000 -0.00001 -0.00001 -0.00002 1.96839 A27 1.90071 0.00000 0.00003 -0.00001 0.00003 1.90074 A28 1.94995 -0.00000 -0.00001 -0.00000 -0.00002 1.94993 A29 1.86250 -0.00000 -0.00001 0.00001 -0.00000 1.86250 A30 1.74312 0.00000 0.00001 -0.00002 -0.00001 1.74311 A31 1.86856 -0.00000 0.00001 -0.00002 -0.00001 1.86855 A32 1.94671 -0.00000 -0.00000 -0.00001 -0.00001 1.94670 A33 1.87512 0.00000 0.00001 -0.00001 -0.00000 1.87512 A34 1.97751 0.00000 0.00000 0.00002 0.00002 1.97753 A35 1.88497 -0.00000 -0.00001 0.00000 -0.00000 1.88497 A36 1.90720 -0.00000 -0.00001 0.00001 0.00000 1.90720 A37 1.93606 -0.00000 -0.00000 -0.00000 -0.00001 1.93606 A38 1.91535 0.00000 0.00001 0.00001 0.00002 1.91537 A39 1.95600 -0.00000 -0.00000 -0.00001 -0.00001 1.95599 A40 1.88388 -0.00000 0.00000 -0.00000 -0.00000 1.88388 A41 1.88866 0.00000 0.00000 -0.00001 -0.00000 1.88865 A42 1.88163 -0.00000 -0.00000 0.00000 -0.00000 1.88163 A43 1.96084 0.00000 0.00004 0.00002 0.00006 1.96090 A44 1.96033 -0.00000 0.00003 -0.00002 0.00001 1.96034 A45 1.88414 0.00000 0.00000 0.00004 0.00005 1.88419 D1 -0.97124 -0.00000 -0.00001 -0.00001 -0.00002 -0.97126 D2 1.14447 0.00000 -0.00000 0.00000 0.00000 1.14447 D3 -3.09807 -0.00000 -0.00000 -0.00001 -0.00001 -3.09808 D4 1.15208 -0.00000 -0.00001 -0.00001 -0.00002 1.15206 D5 -3.01539 0.00000 -0.00000 -0.00000 -0.00000 -3.01539 D6 -0.97475 -0.00000 -0.00000 -0.00001 -0.00001 -0.97476 D7 -3.08298 -0.00000 -0.00001 0.00000 -0.00001 -3.08298 D8 -0.96726 0.00000 -0.00001 0.00002 0.00001 -0.96725 D9 1.07338 0.00000 -0.00001 0.00001 0.00000 1.07338 D10 0.94353 -0.00000 0.00000 -0.00000 0.00000 0.94353 D11 3.11596 0.00000 0.00001 0.00000 0.00001 3.11597 D12 -1.07753 0.00000 0.00000 0.00001 0.00001 -1.07752 D13 -1.18832 -0.00000 0.00000 -0.00001 -0.00000 -1.18832 D14 0.98411 0.00000 0.00001 -0.00000 0.00001 0.98411 D15 3.07380 -0.00000 0.00000 0.00000 0.00000 3.07381 D16 3.08369 -0.00000 0.00000 -0.00001 -0.00001 3.08368 D17 -1.02707 0.00000 0.00001 -0.00001 0.00000 -1.02707 D18 1.06262 -0.00000 0.00000 -0.00000 0.00000 1.06262 D19 0.95999 0.00000 0.00001 0.00000 0.00001 0.96000 D20 -1.15403 0.00000 -0.00000 0.00002 0.00002 -1.15401 D21 3.07111 0.00000 0.00001 0.00001 0.00001 3.07112 D22 -1.15676 -0.00000 0.00000 -0.00001 -0.00001 -1.15677 D23 3.01241 0.00000 -0.00001 0.00001 0.00000 3.01241 D24 0.95436 0.00000 0.00000 -0.00000 -0.00000 0.95435 D25 3.08435 -0.00000 -0.00000 -0.00000 -0.00001 3.08434 D26 0.97033 0.00000 -0.00001 0.00001 0.00000 0.97033 D27 -1.08772 0.00000 -0.00000 0.00000 -0.00000 -1.08772 D28 -0.95730 0.00000 0.00000 0.00002 0.00002 -0.95728 D29 1.13259 0.00000 -0.00000 0.00002 0.00002 1.13261 D30 -3.07852 0.00000 -0.00001 0.00003 0.00002 -3.07850 D31 1.16143 0.00000 0.00001 0.00002 0.00002 1.16145 D32 -3.03187 0.00000 0.00000 0.00002 0.00002 -3.03185 D33 -0.95979 -0.00000 -0.00001 0.00003 0.00002 -0.95977 D34 -3.09342 0.00000 0.00001 0.00002 0.00002 -3.09339 D35 -1.00353 0.00000 0.00000 0.00002 0.00002 -1.00350 D36 1.06856 0.00000 -0.00000 0.00003 0.00002 1.06858 D37 1.01587 -0.00000 -0.00002 0.00001 -0.00001 1.01586 D38 -1.25524 0.00000 0.00001 -0.00000 0.00001 -1.25523 D39 3.10981 -0.00000 -0.00001 0.00003 0.00002 3.10983 D40 -1.07098 0.00000 -0.00002 0.00002 0.00000 -1.07098 D41 2.94109 0.00000 0.00001 0.00001 0.00002 2.94111 D42 1.02295 0.00000 -0.00001 0.00004 0.00003 1.02298 D43 3.13803 -0.00000 -0.00001 -0.00001 -0.00002 3.13801 D44 0.86692 0.00000 0.00002 -0.00002 -0.00000 0.86692 D45 -1.05122 -0.00000 -0.00001 0.00002 0.00001 -1.05121 D46 -0.98970 0.00000 0.00002 -0.00001 0.00000 -0.98970 D47 3.13995 0.00000 0.00001 -0.00000 0.00001 3.13996 D48 1.02480 0.00000 0.00002 -0.00003 -0.00000 1.02480 D49 1.29029 -0.00000 -0.00001 -0.00001 -0.00002 1.29028 D50 -0.86324 -0.00000 -0.00002 0.00001 -0.00001 -0.86325 D51 -2.97839 -0.00000 -0.00001 -0.00002 -0.00003 -2.97842 D52 -3.10442 -0.00000 -0.00002 -0.00003 -0.00004 -3.10446 D53 1.02523 -0.00000 -0.00002 -0.00001 -0.00003 1.02520 D54 -1.08991 -0.00000 -0.00001 -0.00004 -0.00005 -1.08997 D55 -0.96884 -0.00000 -0.00019 -0.00006 -0.00025 -0.96908 D56 1.15941 0.00000 -0.00013 -0.00000 -0.00014 1.15927 D57 1.21708 -0.00000 -0.00018 -0.00002 -0.00020 1.21688 D58 -2.93785 0.00000 -0.00013 0.00003 -0.00009 -2.93795 D59 -3.03465 -0.00000 -0.00020 -0.00003 -0.00023 -3.03488 D60 -0.90641 0.00000 -0.00014 0.00002 -0.00012 -0.90652 D61 -1.07861 -0.00000 0.00001 -0.00008 -0.00007 -1.07868 D62 1.00151 -0.00000 0.00002 -0.00008 -0.00006 1.00144 D63 3.09146 0.00000 0.00001 -0.00007 -0.00006 3.09140 D64 1.03135 -0.00000 0.00002 -0.00010 -0.00008 1.03127 D65 3.11147 -0.00000 0.00003 -0.00010 -0.00007 3.11140 D66 -1.08176 0.00000 0.00002 -0.00009 -0.00007 -1.08183 D67 3.13394 -0.00000 0.00001 -0.00008 -0.00006 3.13387 D68 -1.06913 0.00000 0.00002 -0.00007 -0.00006 -1.06919 D69 1.02082 0.00000 0.00001 -0.00006 -0.00005 1.02077 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-1.610288D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5474 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5398 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5112 -DE/DX = 0.0 ! ! R12 R(4,16) 1.095 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0919 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5161 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(5,13) 1.5712 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5305 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0968 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0931 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R22 R(13,14) 0.9763 -DE/DX = 0.0 ! ! R23 R(13,15) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9928 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.716 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.6831 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.8472 -DE/DX = 0.0 ! ! A5 A(6,1,23) 107.789 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.5856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.191 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.6099 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.7151 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.5086 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9586 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.7545 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0208 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.851 -DE/DX = 0.0 ! ! A15 A(2,3,19) 111.0625 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.3915 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.6134 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.7933 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0422 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.2846 -DE/DX = 0.0 ! ! A21 A(3,4,17) 110.504 -DE/DX = 0.0 ! ! A22 A(5,4,16) 109.5653 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.4149 -DE/DX = 0.0 ! ! A24 A(16,4,17) 108.0094 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.4492 -DE/DX = 0.0 ! ! A26 A(4,5,12) 112.7817 -DE/DX = 0.0 ! ! A27 A(4,5,13) 108.9027 -DE/DX = 0.0 ! ! A28 A(6,5,12) 111.7239 -DE/DX = 0.0 ! ! A29 A(6,5,13) 106.7134 -DE/DX = 0.0 ! ! A30 A(12,5,13) 99.8737 -DE/DX = 0.0 ! ! A31 A(1,6,5) 107.0604 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.5384 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.4364 -DE/DX = 0.0 ! ! A34 A(5,6,7) 113.3027 -DE/DX = 0.0 ! ! A35 A(5,6,11) 108.0006 -DE/DX = 0.0 ! ! A36 A(7,6,11) 109.2743 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.9282 -DE/DX = 0.0 ! ! A38 A(6,7,9) 109.7416 -DE/DX = 0.0 ! ! A39 A(6,7,10) 112.0704 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.9385 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.212 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.8093 -DE/DX = 0.0 ! ! A43 A(5,13,14) 112.348 -DE/DX = 0.0 ! ! A44 A(5,13,15) 112.3187 -DE/DX = 0.0 ! ! A45 A(14,13,15) 107.9532 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.6481 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.5734 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5065 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.0096 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.7689 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.8488 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.6415 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.42 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.5001 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.0603 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.5311 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -61.7381 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.0856 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 56.3852 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 176.116 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 176.6822 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -58.847 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 60.8838 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0034 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -66.121 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 175.9614 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.2774 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.5982 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 54.6806 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.7201 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 55.5957 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -62.3219 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.8495 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 64.8924 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -176.386 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 66.5448 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -173.7133 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -54.9917 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -177.2397 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -57.4978 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 61.2238 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 58.2053 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -71.9197 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 178.1789 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -61.3627 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) 168.5123 -DE/DX = 0.0 ! ! D42 D(16,4,5,13) 58.6109 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 179.7959 -DE/DX = 0.0 ! ! D44 D(17,4,5,12) 49.6709 -DE/DX = 0.0 ! ! D45 D(17,4,5,13) -60.2305 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -56.7056 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 179.9057 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 58.7167 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 73.9284 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -49.4603 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -170.6493 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -177.8699 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 58.7415 -DE/DX = 0.0 ! ! D54 D(13,5,6,11) -62.4475 -DE/DX = 0.0 ! ! D55 D(4,5,13,14) -55.5103 -DE/DX = 0.0 ! ! D56 D(4,5,13,15) 66.4293 -DE/DX = 0.0 ! ! D57 D(6,5,13,14) 69.7337 -DE/DX = 0.0 ! ! D58 D(6,5,13,15) -168.3267 -DE/DX = 0.0 ! ! D59 D(12,5,13,14) -173.8728 -DE/DX = 0.0 ! ! D60 D(12,5,13,15) -51.9332 -DE/DX = 0.0 ! ! D61 D(1,6,7,8) -61.7997 -DE/DX = 0.0 ! ! D62 D(1,6,7,9) 57.3822 -DE/DX = 0.0 ! ! D63 D(1,6,7,10) 177.1278 -DE/DX = 0.0 ! ! D64 D(5,6,7,8) 59.0922 -DE/DX = 0.0 ! ! D65 D(5,6,7,9) 178.274 -DE/DX = 0.0 ! ! D66 D(5,6,7,10) -61.9804 -DE/DX = 0.0 ! ! D67 D(11,6,7,8) 179.5614 -DE/DX = 0.0 ! ! D68 D(11,6,7,9) -61.2568 -DE/DX = 0.0 ! ! D69 D(11,6,7,10) 58.4888 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010548 -0.015740 0.005921 2 6 0 -0.013868 -0.012511 1.536265 3 6 0 1.411564 -0.011597 2.092455 4 6 0 2.225972 1.164479 1.522797 5 6 0 2.180799 1.110108 0.013238 6 6 0 0.794760 1.158851 -0.599247 7 6 0 0.806381 1.103111 -2.128692 8 1 0 1.288407 0.188019 -2.482400 9 1 0 -0.217756 1.110855 -2.505641 10 1 0 1.329178 1.954629 -2.565839 11 1 0 0.313247 2.089229 -0.274529 12 1 0 2.774473 0.294611 -0.397324 13 8 0 2.973444 2.337708 -0.564277 14 1 0 2.640843 3.189033 -0.221113 15 1 0 3.928133 2.287227 -0.369355 16 1 0 1.790108 2.107452 1.868972 17 1 0 3.258615 1.120591 1.874750 18 1 0 1.909186 -0.953696 1.841280 19 1 0 1.407680 0.062438 3.181437 20 1 0 -0.549318 0.870696 1.900839 21 1 0 -0.557731 -0.885263 1.905518 22 1 0 0.409510 -0.959069 -0.360867 23 1 0 -1.029703 0.043485 -0.382163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530351 0.000000 3 C 2.525083 1.530099 0.000000 4 C 2.948873 2.530290 1.539781 0.000000 5 C 2.463654 2.897662 2.484570 1.511213 0.000000 6 C 1.547390 2.566394 2.999276 2.559584 1.516120 7 C 2.544754 3.917822 4.407596 3.918211 2.544982 8 H 2.814346 4.229160 4.580863 4.227778 2.806211 9 H 2.760452 4.200062 5.005703 4.712005 3.478191 10 H 3.505877 4.743487 5.056930 4.259756 2.844312 11 H 2.148114 2.793437 3.349983 2.782815 2.128201 12 H 2.831125 3.407042 2.854870 2.178162 1.089057 13 O 3.842923 4.342792 3.875169 2.508199 1.571245 14 H 4.165572 4.515058 4.136153 2.704101 2.142076 15 H 4.577958 4.945660 4.204548 2.781754 2.141299 16 H 3.349816 2.803438 2.164165 1.094994 2.142681 17 H 3.933344 3.479603 2.177348 1.091856 2.151052 18 H 2.816679 2.162636 1.094653 2.165283 2.770343 19 H 3.478705 2.175548 1.091503 2.152948 3.425320 20 H 2.160268 1.095297 2.158754 2.816285 3.327747 21 H 2.159617 1.092626 2.162489 3.478062 3.880951 22 H 1.095833 2.162020 2.814357 3.370042 2.749348 23 H 1.092151 2.171502 3.476571 3.935088 3.406075 6 7 8 9 10 6 C 0.000000 7 C 1.530504 0.000000 8 H 2.175423 1.093093 0.000000 9 H 2.159126 1.091333 1.766549 0.000000 10 H 2.187773 1.090640 1.769050 1.763117 0.000000 11 H 1.096767 2.157204 3.072496 2.493399 2.510047 12 H 2.169551 2.743118 2.562673 3.750292 3.089822 13 O 2.477417 2.944110 3.337620 3.931643 2.618513 14 H 2.769954 3.369744 3.993568 4.208263 2.956681 15 H 3.338279 3.773954 3.979922 4.809985 3.419025 16 H 2.825361 4.237656 4.782297 4.915481 4.461318 17 H 3.491806 4.694817 4.871977 5.592233 4.912961 18 H 3.414817 4.605139 4.514762 5.261365 5.312011 19 H 3.983889 5.444450 5.666484 6.007002 6.051259 20 H 2.853070 4.257823 4.801673 4.425457 4.965367 21 H 3.504495 4.699924 4.879957 4.853698 5.623028 22 H 2.165832 2.745050 2.566938 3.045997 3.767934 23 H 2.149379 2.746703 3.131377 2.511513 3.739683 11 12 13 14 15 11 H 0.000000 12 H 3.048502 0.000000 13 O 2.687442 2.059541 0.000000 14 H 2.574903 2.902858 0.976288 0.000000 15 H 3.621546 2.302657 0.975691 1.578716 0.000000 16 H 2.603084 3.064549 2.715512 2.502403 3.100577 17 H 3.772646 2.465554 2.740721 3.008777 2.616353 18 H 4.035227 2.705243 4.213394 4.685188 4.412101 19 H 4.153236 3.837911 4.653907 4.782639 4.889836 20 H 2.638383 4.081791 4.542992 4.478225 5.216120 21 H 3.789302 4.218858 5.381136 5.599404 5.946656 22 H 3.051040 2.676956 4.181373 4.712232 4.787402 23 H 2.449524 3.812486 4.617555 4.836664 5.441937 16 17 18 19 20 16 H 0.000000 17 H 1.769306 0.000000 18 H 3.063589 2.474823 0.000000 19 H 2.459858 2.500616 1.755010 0.000000 20 H 2.646412 3.816214 3.062057 2.474481 0.000000 21 H 3.803949 4.311484 2.468701 2.527637 1.755985 22 H 4.035070 4.176167 2.664302 3.819390 3.063120 23 H 4.156790 4.964220 3.817739 4.317457 2.475307 21 22 23 21 H 0.000000 22 H 2.465259 0.000000 23 H 2.513725 1.754109 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.708893 1.473604 0.092155 2 6 0 1.963579 0.691757 -0.303385 3 6 0 1.949464 -0.716328 0.295199 4 6 0 0.663802 -1.469047 -0.093919 5 6 0 -0.533936 -0.642123 0.312757 6 6 0 -0.602198 0.746740 -0.291411 7 6 0 -1.834325 1.539565 0.151009 8 1 0 -1.855335 1.654152 1.237877 9 1 0 -1.809528 2.536763 -0.291696 10 1 0 -2.763402 1.059893 -0.159193 11 1 0 -0.612282 0.641355 -1.383057 12 1 0 -0.684953 -0.620497 1.391076 13 8 0 -1.842965 -1.391314 -0.127659 14 1 0 -1.850033 -1.596400 -1.082138 15 1 0 -1.974172 -2.225986 0.360275 16 1 0 0.650378 -1.625693 -1.177568 17 1 0 0.632605 -2.447777 0.389054 18 1 0 2.020035 -0.657266 1.385977 19 1 0 2.809242 -1.296048 -0.045515 20 1 0 2.026022 0.624617 -1.394838 21 1 0 2.853848 1.230052 0.030517 22 1 0 0.710787 1.653378 1.173140 23 1 0 0.698840 2.454950 -0.387065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6050434 1.8469391 1.1758469 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28412 -10.28480 -10.20320 -10.19616 -10.18207 Alpha occ. eigenvalues -- -10.18055 -10.17351 -10.16982 -1.17367 -0.87412 Alpha occ. eigenvalues -- -0.79267 -0.77661 -0.70267 -0.67757 -0.65831 Alpha occ. eigenvalues -- -0.61580 -0.58250 -0.55905 -0.50199 -0.48671 Alpha occ. eigenvalues -- -0.47137 -0.46347 -0.43146 -0.42218 -0.41023 Alpha occ. eigenvalues -- -0.39301 -0.38063 -0.37781 -0.35879 -0.34094 Alpha occ. eigenvalues -- -0.33400 -0.33052 Alpha virt. eigenvalues -- -0.03435 -0.00294 0.00792 0.01413 0.02869 Alpha virt. eigenvalues -- 0.03753 0.04462 0.04780 0.05181 0.05886 Alpha virt. eigenvalues -- 0.06927 0.07063 0.07724 0.08457 0.08638 Alpha virt. eigenvalues -- 0.09028 0.09360 0.11570 0.11672 0.12482 Alpha virt. eigenvalues -- 0.13315 0.13491 0.13929 0.14842 0.15620 Alpha virt. eigenvalues -- 0.16063 0.16320 0.17015 0.17916 0.18164 Alpha virt. eigenvalues -- 0.18439 0.18575 0.18875 0.20380 0.20968 Alpha virt. eigenvalues -- 0.21218 0.21585 0.22006 0.22944 0.24229 Alpha virt. eigenvalues -- 0.25086 0.25361 0.25852 0.26174 0.26822 Alpha virt. eigenvalues -- 0.27337 0.27743 0.28602 0.29596 0.30055 Alpha virt. eigenvalues -- 0.30581 0.32445 0.33322 0.34435 0.37926 Alpha virt. eigenvalues -- 0.39618 0.39936 0.40602 0.41880 0.43579 Alpha virt. eigenvalues -- 0.46337 0.46805 0.48163 0.49511 0.50673 Alpha virt. eigenvalues -- 0.51517 0.51982 0.53903 0.55423 0.55675 Alpha virt. eigenvalues -- 0.56054 0.56817 0.58354 0.59235 0.60880 Alpha virt. eigenvalues -- 0.61287 0.62894 0.63590 0.64287 0.64809 Alpha virt. eigenvalues -- 0.65160 0.65763 0.68147 0.69068 0.69621 Alpha virt. eigenvalues -- 0.71367 0.72569 0.72916 0.73696 0.73910 Alpha virt. eigenvalues -- 0.75156 0.76921 0.80748 0.82499 0.83918 Alpha virt. eigenvalues -- 0.84901 0.85101 0.88376 0.90355 0.90872 Alpha virt. eigenvalues -- 0.92710 0.94096 0.94407 0.95909 0.97766 Alpha virt. eigenvalues -- 1.00475 1.02765 1.03574 1.05707 1.08732 Alpha virt. eigenvalues -- 1.09715 1.11682 1.15436 1.18421 1.18738 Alpha virt. eigenvalues -- 1.20744 1.23722 1.24928 1.25844 1.26522 Alpha virt. eigenvalues -- 1.27933 1.28509 1.30005 1.30273 1.31400 Alpha virt. eigenvalues -- 1.33031 1.35233 1.37170 1.37759 1.39062 Alpha virt. eigenvalues -- 1.39167 1.40635 1.41590 1.45553 1.47090 Alpha virt. eigenvalues -- 1.49807 1.53748 1.55776 1.56587 1.58743 Alpha virt. eigenvalues -- 1.64447 1.68483 1.72952 1.73021 1.75553 Alpha virt. eigenvalues -- 1.77370 1.80057 1.81864 1.84684 1.86354 Alpha virt. eigenvalues -- 1.89090 1.90292 1.95668 1.96414 1.99701 Alpha virt. eigenvalues -- 2.00472 2.05574 2.07477 2.08994 2.10861 Alpha virt. eigenvalues -- 2.15011 2.15435 2.20417 2.20586 2.21236 Alpha virt. eigenvalues -- 2.23988 2.26323 2.28889 2.30728 2.31483 Alpha virt. eigenvalues -- 2.33482 2.33759 2.35000 2.36758 2.37883 Alpha virt. eigenvalues -- 2.39537 2.40672 2.42031 2.45085 2.46946 Alpha virt. eigenvalues -- 2.49216 2.52064 2.54883 2.58289 2.60554 Alpha virt. eigenvalues -- 2.61784 2.66278 2.67041 2.69419 2.72616 Alpha virt. eigenvalues -- 2.73509 2.75389 2.80323 2.82863 2.83281 Alpha virt. eigenvalues -- 2.84743 2.85349 2.87383 2.87541 2.90813 Alpha virt. eigenvalues -- 2.93251 2.97291 2.99037 3.00707 3.05179 Alpha virt. eigenvalues -- 3.13895 3.21959 3.26435 3.27638 3.28573 Alpha virt. eigenvalues -- 3.30975 3.31897 3.34038 3.35953 3.38714 Alpha virt. eigenvalues -- 3.39797 3.42826 3.45099 3.48352 3.50281 Alpha virt. eigenvalues -- 3.51305 3.53994 3.54554 3.55478 3.57559 Alpha virt. eigenvalues -- 3.59640 3.60115 3.61722 3.63041 3.64837 Alpha virt. eigenvalues -- 3.66670 3.68079 3.69797 3.69942 3.72082 Alpha virt. eigenvalues -- 3.73550 3.75629 3.79742 3.83545 3.84224 Alpha virt. eigenvalues -- 3.89714 3.96340 4.03778 4.07473 4.14993 Alpha virt. eigenvalues -- 4.22133 4.23205 4.25378 4.26543 4.28591 Alpha virt. eigenvalues -- 4.29782 4.33946 4.38525 4.42322 4.47632 Alpha virt. eigenvalues -- 4.52234 4.55748 4.57672 5.08793 5.47750 Alpha virt. eigenvalues -- 5.72090 6.85925 6.94272 6.96824 7.13537 Alpha virt. eigenvalues -- 7.19180 23.81157 23.87251 23.92633 23.97269 Alpha virt. eigenvalues -- 23.98956 24.03366 24.11129 49.84800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.486806 -0.021593 0.016989 0.122970 -0.075790 0.062850 2 C -0.021593 5.570748 0.020563 0.027465 0.058881 0.027543 3 C 0.016989 0.020563 5.383481 -0.088814 -0.037259 0.094195 4 C 0.122970 0.027465 -0.088814 5.791245 -0.043972 -0.015525 5 C -0.075790 0.058881 -0.037259 -0.043972 5.583134 -0.030103 6 C 0.062850 0.027543 0.094195 -0.015525 -0.030103 5.277227 7 C -0.041453 -0.110471 0.052905 -0.099113 -0.083363 0.175754 8 H -0.028980 -0.003665 -0.001651 -0.004943 -0.015312 0.009358 9 H -0.021509 0.004520 -0.000582 0.000911 0.036113 -0.057291 10 H 0.028318 -0.001117 0.001588 -0.000648 -0.036818 -0.038799 11 H -0.080156 -0.019356 0.007540 -0.034718 0.019006 0.449945 12 H -0.020978 0.008941 -0.017661 -0.037895 0.506597 -0.055305 13 O 0.001768 0.012092 0.034796 -0.125658 0.151436 -0.020316 14 H 0.000478 0.004818 -0.008754 -0.003190 0.064680 -0.016252 15 H -0.001874 -0.003394 0.004272 -0.006255 0.001977 0.003956 16 H 0.010058 -0.022516 -0.057714 0.462403 -0.001328 -0.037581 17 H -0.007062 0.017722 -0.029635 0.447257 -0.059971 0.005804 18 H -0.006171 -0.074984 0.476058 -0.070699 0.018969 -0.000048 19 H 0.014217 -0.031406 0.412266 -0.026672 -0.005178 -0.001174 20 H -0.084773 0.469007 -0.049907 -0.017412 0.019677 0.004384 21 H -0.027326 0.423250 -0.037157 0.010960 -0.003513 -0.002649 22 H 0.434975 -0.058528 -0.003012 0.004987 -0.002493 -0.028043 23 H 0.426002 -0.011646 0.011165 -0.000247 0.003433 -0.057785 7 8 9 10 11 12 1 C -0.041453 -0.028980 -0.021509 0.028318 -0.080156 -0.020978 2 C -0.110471 -0.003665 0.004520 -0.001117 -0.019356 0.008941 3 C 0.052905 -0.001651 -0.000582 0.001588 0.007540 -0.017661 4 C -0.099113 -0.004943 0.000911 -0.000648 -0.034718 -0.037895 5 C -0.083363 -0.015312 0.036113 -0.036818 0.019006 0.506597 6 C 0.175754 0.009358 -0.057291 -0.038799 0.449945 -0.055305 7 C 5.473907 0.420734 0.410553 0.419453 -0.011490 -0.004285 8 H 0.420734 0.527889 -0.029040 -0.029073 0.005964 0.003184 9 H 0.410553 -0.029040 0.541832 -0.022642 -0.006346 -0.000344 10 H 0.419453 -0.029073 -0.022642 0.536239 -0.006282 0.000143 11 H -0.011490 0.005964 -0.006346 -0.006282 0.559240 0.005008 12 H -0.004285 0.003184 -0.000344 0.000143 0.005008 0.473594 13 O -0.028210 -0.001791 -0.000898 0.008354 -0.004730 -0.036278 14 H -0.016817 0.000188 0.000067 -0.000721 0.001936 0.001848 15 H 0.006121 0.000006 0.000028 -0.000415 0.000426 -0.000250 16 H 0.006540 0.000001 -0.000016 0.000042 0.000419 0.004708 17 H -0.004157 0.000007 0.000014 -0.000001 -0.000217 -0.007410 18 H 0.005051 -0.000047 0.000004 0.000004 -0.000348 -0.000110 19 H -0.000259 -0.000000 -0.000002 -0.000003 -0.000045 0.000047 20 H 0.003576 -0.000017 0.000013 -0.000004 0.000173 -0.000365 21 H -0.001791 0.000030 -0.000028 0.000013 0.000197 0.000088 22 H -0.002542 0.002873 -0.000341 -0.000385 0.006500 -0.000029 23 H -0.014448 -0.000126 0.005218 -0.000046 -0.006901 -0.000011 13 14 15 16 17 18 1 C 0.001768 0.000478 -0.001874 0.010058 -0.007062 -0.006171 2 C 0.012092 0.004818 -0.003394 -0.022516 0.017722 -0.074984 3 C 0.034796 -0.008754 0.004272 -0.057714 -0.029635 0.476058 4 C -0.125658 -0.003190 -0.006255 0.462403 0.447257 -0.070699 5 C 0.151436 0.064680 0.001977 -0.001328 -0.059971 0.018969 6 C -0.020316 -0.016252 0.003956 -0.037581 0.005804 -0.000048 7 C -0.028210 -0.016817 0.006121 0.006540 -0.004157 0.005051 8 H -0.001791 0.000188 0.000006 0.000001 0.000007 -0.000047 9 H -0.000898 0.000067 0.000028 -0.000016 0.000014 0.000004 10 H 0.008354 -0.000721 -0.000415 0.000042 -0.000001 0.000004 11 H -0.004730 0.001936 0.000426 0.000419 -0.000217 -0.000348 12 H -0.036278 0.001848 -0.000250 0.004708 -0.007410 -0.000110 13 O 7.536511 0.324337 0.334214 -0.004843 0.003235 -0.000326 14 H 0.324337 0.313037 -0.023988 0.002377 -0.001233 0.000022 15 H 0.334214 -0.023988 0.304583 -0.000111 0.002140 0.000001 16 H -0.004843 0.002377 -0.000111 0.523648 -0.038249 0.006026 17 H 0.003235 -0.001233 0.002140 -0.038249 0.536890 -0.006343 18 H -0.000326 0.000022 0.000001 0.006026 -0.006343 0.555849 19 H -0.000776 0.000054 0.000019 -0.005985 -0.004383 -0.034330 20 H -0.000267 -0.000039 0.000011 0.000363 -0.000098 0.006798 21 H 0.000165 -0.000003 -0.000005 0.000139 -0.000268 -0.006365 22 H -0.000513 0.000017 0.000066 -0.000315 -0.000059 0.000423 23 H -0.000432 0.000005 0.000005 -0.000050 0.000100 -0.000061 19 20 21 22 23 1 C 0.014217 -0.084773 -0.027326 0.434975 0.426002 2 C -0.031406 0.469007 0.423250 -0.058528 -0.011646 3 C 0.412266 -0.049907 -0.037157 -0.003012 0.011165 4 C -0.026672 -0.017412 0.010960 0.004987 -0.000247 5 C -0.005178 0.019677 -0.003513 -0.002493 0.003433 6 C -0.001174 0.004384 -0.002649 -0.028043 -0.057785 7 C -0.000259 0.003576 -0.001791 -0.002542 -0.014448 8 H -0.000000 -0.000017 0.000030 0.002873 -0.000126 9 H -0.000002 0.000013 -0.000028 -0.000341 0.005218 10 H -0.000003 -0.000004 0.000013 -0.000385 -0.000046 11 H -0.000045 0.000173 0.000197 0.006500 -0.006901 12 H 0.000047 -0.000365 0.000088 -0.000029 -0.000011 13 O -0.000776 -0.000267 0.000165 -0.000513 -0.000432 14 H 0.000054 -0.000039 -0.000003 0.000017 0.000005 15 H 0.000019 0.000011 -0.000005 0.000066 0.000005 16 H -0.005985 0.000363 0.000139 -0.000315 -0.000050 17 H -0.004383 -0.000098 -0.000268 -0.000059 0.000100 18 H -0.034330 0.006798 -0.006365 0.000423 -0.000061 19 H 0.566996 -0.006691 -0.003874 -0.000108 -0.000314 20 H -0.006691 0.569907 -0.036609 0.006611 -0.006417 21 H -0.003874 -0.036609 0.573303 -0.006474 -0.004390 22 H -0.000108 0.006611 -0.006474 0.551343 -0.035184 23 H -0.000314 -0.006417 -0.004390 -0.035184 0.568697 Mulliken charges: 1 1 C -0.187763 2 C -0.286875 3 C -0.183673 4 C -0.292438 5 C -0.068802 6 C 0.249857 7 C -0.556195 8 H 0.144410 9 H 0.139765 10 H 0.142805 11 H 0.114235 12 H 0.176762 13 O -0.181869 14 H 0.357133 15 H 0.378467 16 H 0.151982 17 H 0.145919 18 H 0.130629 19 H 0.127602 20 H 0.122079 21 H 0.122306 22 H 0.130230 23 H 0.123434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065900 2 C -0.042490 3 C 0.074557 4 C 0.005464 5 C 0.107960 6 C 0.364092 7 C -0.129215 13 O 0.553731 Electronic spatial extent (au): = 1070.0017 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6004 Y= -6.1422 Z= -0.7139 Tot= 7.7072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3790 YY= -34.2811 ZZ= -45.0481 XY= 10.4725 XZ= 1.9314 YZ= 0.6684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8571 YY= 4.9549 ZZ= -5.8120 XY= 10.4725 XZ= 1.9314 YZ= 0.6684 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.5573 YYY= -39.8218 ZZZ= -2.7608 XYY= -27.7651 XXY= -26.1459 XXZ= -4.2958 XZZ= -10.2547 YZZ= -9.6569 YYZ= -1.9211 XYZ= -1.4662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.7124 YYYY= -458.6910 ZZZZ= -110.1473 XXXY= 61.2140 XXXZ= 12.1319 YYYX= 72.9397 YYYZ= -7.7181 ZZZX= 6.4607 ZZZY= 6.8767 XXYY= -159.9483 XXZZ= -132.9425 YYZZ= -99.0817 XXYZ= 6.1075 YYXZ= 2.5618 ZZXY= 16.5433 N-N= 4.236312891355D+02 E-N=-1.650849254206D+03 KE= 3.492489808168D+02 B after Tr= 0.007336 0.005841 -0.003661 Rot= 0.999999 0.000082 -0.001185 0.000268 Ang= 0.14 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,6,B10,1,A9,2,D8,0 H,5,B11,6,A10,1,D9,0 O,5,B12,6,A11,1,D10,0 H,13,B13,5,A12,6,D11,0 H,13,B14,5,A13,6,D12,0 H,4,B15,3,A14,2,D13,0 H,4,B16,3,A15,2,D14,0 H,3,B17,2,A16,1,D15,0 H,3,B18,2,A17,1,D16,0 H,2,B19,1,A18,6,D17,0 H,2,B20,1,A19,6,D18,0 H,1,B21,2,A20,3,D19,0 H,1,B22,2,A21,3,D20,0 Variables: B1=1.53035073 B2=1.53009919 B3=1.53978109 B4=1.51121339 B5=1.54738968 B6=1.53050407 B7=1.09309323 B8=1.09133265 B9=1.09064044 B10=1.09676741 B11=1.08905732 B12=1.5712451 B13=0.97628839 B14=0.9756911 B15=1.09499445 B16=1.09185587 B17=1.09465332 B18=1.09150334 B19=1.09529739 B20=1.09262567 B21=1.09583335 B22=1.09215058 A1=111.19100081 A2=111.02079178 A3=109.04224702 A4=112.99277408 A5=111.53844664 A6=110.92819534 A7=109.74161322 A8=112.07036987 A9=107.43641143 A10=111.72385601 A11=106.71337214 A12=112.34795711 A13=112.31871775 A14=109.2845975 A15=110.5039586 A16=109.85097353 A17=111.06246061 A18=109.60991289 A19=109.71507832 A20=109.71599037 A21=110.68307938 D1=55.00342541 D2=-54.84950572 D3=-55.64808351 D4=178.53109441 D5=-61.79965813 D6=57.38219313 D7=177.12779352 D8=-61.73808119 D9=73.92837616 D10=-177.86989192 D11=69.73374865 D12=-168.3266664 D13=64.89239441 D14=-176.38600304 D15=-66.12098884 D16=175.9613948 D17=65.57340503 D18=-177.50649349 D19=66.00959867 D20=-176.64149401 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\2 9-Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity\\C7H15O(+1) trans (1S,2S) protonated 2-methylcycloh exanol\\1,1\C,-0.0105479134,-0.0157404551,0.005921003\C,-0.013867595,- 0.012511097,1.5362647254\C,1.41156401,-0.0115973297,2.0924548243\C,2.2 259718803,1.1644790743,1.5227970957\C,2.1807989527,1.110108474,0.01323 78418\C,0.7947595541,1.1588514602,-0.5992471773\C,0.8063812085,1.10311 12524,-2.1286917434\H,1.2884072276,0.1880186293,-2.4823995477\H,-0.217 755794,1.110854863,-2.5056405345\H,1.3291776182,1.9546290611,-2.565839 2106\H,0.3132469226,2.089229038,-0.2745289799\H,2.7744731277,0.2946110 107,-0.3973236124\O,2.973444344,2.3377080426,-0.5642773087\H,2.6408434 007,3.1890329433,-0.2211132924\H,3.9281328921,2.2872269666,-0.36935536 11\H,1.7901078872,2.107452358,1.8689716205\H,3.2586151048,1.1205909278 ,1.87475027\H,1.9091855281,-0.9536959357,1.8412797147\H,1.4076800442,0 .0624382054,3.1814374704\H,-0.5493183951,0.8706958408,1.9008388708\H,- 0.557731023,-0.8852627629,1.9055179724\H,0.4095095778,-0.959069132,-0. 3608669971\H,-1.0297026699,0.0434847523,-0.3821625586\\Version=ES64L-G 16RevC.01\State=1-A\HF=-350.9299784\RMSD=8.045e-09\RMSF=8.980e-06\Dipo le=2.3544194,1.9027069,-0.1756359\Quadrupole=4.3309336,1.5669795,-5.89 79131,6.9382047,-1.1280326,-1.3585337\PG=C01 [X(C7H15O1)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 2 hours 46 minutes 42.7 seconds. Elapsed time: 0 days 0 hours 14 minutes 1.1 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 11:05:02 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-13362/557301/Gau-1399.chk" -------------------------------------------------------- C7H15O(+1) trans (1S,2S) protonated 2-methylcyclohexanol -------------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0105479134,-0.0157404551,0.005921003 C,0,-0.013867595,-0.012511097,1.5362647254 C,0,1.41156401,-0.0115973297,2.0924548243 C,0,2.2259718803,1.1644790743,1.5227970957 C,0,2.1807989527,1.110108474,0.0132378418 C,0,0.7947595541,1.1588514602,-0.5992471773 C,0,0.8063812085,1.1031112524,-2.1286917434 H,0,1.2884072276,0.1880186293,-2.4823995477 H,0,-0.217755794,1.110854863,-2.5056405345 H,0,1.3291776182,1.9546290611,-2.5658392106 H,0,0.3132469226,2.089229038,-0.2745289799 H,0,2.7744731277,0.2946110107,-0.3973236124 O,0,2.973444344,2.3377080426,-0.5642773087 H,0,2.6408434007,3.1890329433,-0.2211132924 H,0,3.9281328921,2.2872269666,-0.3693553611 H,0,1.7901078872,2.107452358,1.8689716205 H,0,3.2586151048,1.1205909278,1.87475027 H,0,1.9091855281,-0.9536959357,1.8412797147 H,0,1.4076800442,0.0624382054,3.1814374704 H,0,-0.5493183951,0.8706958408,1.9008388708 H,0,-0.557731023,-0.8852627629,1.9055179724 H,0,0.4095095778,-0.959069132,-0.3608669971 H,0,-1.0297026699,0.0434847523,-0.3821625586 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5474 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,23) 1.0922 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5301 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.0953 calculate D2E/DX2 analytically ! ! R7 R(2,21) 1.0926 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5398 calculate D2E/DX2 analytically ! ! R9 R(3,18) 1.0947 calculate D2E/DX2 analytically ! ! R10 R(3,19) 1.0915 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5112 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.095 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0919 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.5161 calculate D2E/DX2 analytically ! ! R15 R(5,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.5712 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5305 calculate D2E/DX2 analytically ! ! R18 R(6,11) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(7,8) 1.0931 calculate D2E/DX2 analytically ! ! R20 R(7,9) 1.0913 calculate D2E/DX2 analytically ! ! R21 R(7,10) 1.0906 calculate D2E/DX2 analytically ! ! R22 R(13,14) 0.9763 calculate D2E/DX2 analytically ! ! R23 R(13,15) 0.9757 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.9928 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 109.716 calculate D2E/DX2 analytically ! ! A3 A(2,1,23) 110.6831 calculate D2E/DX2 analytically ! ! A4 A(6,1,22) 108.8472 calculate D2E/DX2 analytically ! ! A5 A(6,1,23) 107.789 calculate D2E/DX2 analytically ! ! A6 A(22,1,23) 106.5856 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.191 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 109.6099 calculate D2E/DX2 analytically ! ! A9 A(1,2,21) 109.7151 calculate D2E/DX2 analytically ! ! A10 A(3,2,20) 109.5086 calculate D2E/DX2 analytically ! ! A11 A(3,2,21) 109.9586 calculate D2E/DX2 analytically ! ! A12 A(20,2,21) 106.7545 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.0208 calculate D2E/DX2 analytically ! ! A14 A(2,3,18) 109.851 calculate D2E/DX2 analytically ! ! A15 A(2,3,19) 111.0625 calculate D2E/DX2 analytically ! ! A16 A(4,3,18) 109.3915 calculate D2E/DX2 analytically ! ! A17 A(4,3,19) 108.6134 calculate D2E/DX2 analytically ! ! A18 A(18,3,19) 106.7933 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.0422 calculate D2E/DX2 analytically ! ! A20 A(3,4,16) 109.2846 calculate D2E/DX2 analytically ! ! A21 A(3,4,17) 110.504 calculate D2E/DX2 analytically ! ! A22 A(5,4,16) 109.5653 calculate D2E/DX2 analytically ! ! A23 A(5,4,17) 110.4149 calculate D2E/DX2 analytically ! ! A24 A(16,4,17) 108.0094 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 115.4492 calculate D2E/DX2 analytically ! ! A26 A(4,5,12) 112.7817 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 108.9027 calculate D2E/DX2 analytically ! ! A28 A(6,5,12) 111.7239 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 106.7134 calculate D2E/DX2 analytically ! ! A30 A(12,5,13) 99.8737 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 107.0604 calculate D2E/DX2 analytically ! ! A32 A(1,6,7) 111.5384 calculate D2E/DX2 analytically ! ! A33 A(1,6,11) 107.4364 calculate D2E/DX2 analytically ! ! A34 A(5,6,7) 113.3027 calculate D2E/DX2 analytically ! ! A35 A(5,6,11) 108.0006 calculate D2E/DX2 analytically ! ! A36 A(7,6,11) 109.2743 calculate D2E/DX2 analytically ! ! A37 A(6,7,8) 110.9282 calculate D2E/DX2 analytically ! ! A38 A(6,7,9) 109.7416 calculate D2E/DX2 analytically ! ! A39 A(6,7,10) 112.0704 calculate D2E/DX2 analytically ! ! A40 A(8,7,9) 107.9385 calculate D2E/DX2 analytically ! ! A41 A(8,7,10) 108.212 calculate D2E/DX2 analytically ! ! A42 A(9,7,10) 107.8093 calculate D2E/DX2 analytically ! ! A43 A(5,13,14) 112.348 calculate D2E/DX2 analytically ! ! A44 A(5,13,15) 112.3187 calculate D2E/DX2 analytically ! ! A45 A(14,13,15) 107.9532 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -55.6481 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,20) 65.5734 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,21) -177.5065 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,3) 66.0096 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,20) -172.7689 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,21) -55.8488 calculate D2E/DX2 analytically ! ! D7 D(23,1,2,3) -176.6415 calculate D2E/DX2 analytically ! ! D8 D(23,1,2,20) -55.42 calculate D2E/DX2 analytically ! ! D9 D(23,1,2,21) 61.5001 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 54.0603 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 178.5311 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -61.7381 calculate D2E/DX2 analytically ! ! D13 D(22,1,6,5) -68.0856 calculate D2E/DX2 analytically ! ! D14 D(22,1,6,7) 56.3852 calculate D2E/DX2 analytically ! ! D15 D(22,1,6,11) 176.116 calculate D2E/DX2 analytically ! ! D16 D(23,1,6,5) 176.6822 calculate D2E/DX2 analytically ! ! D17 D(23,1,6,7) -58.847 calculate D2E/DX2 analytically ! ! D18 D(23,1,6,11) 60.8838 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 55.0034 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,18) -66.121 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,19) 175.9614 calculate D2E/DX2 analytically ! ! D22 D(20,2,3,4) -66.2774 calculate D2E/DX2 analytically ! ! D23 D(20,2,3,18) 172.5982 calculate D2E/DX2 analytically ! ! D24 D(20,2,3,19) 54.6806 calculate D2E/DX2 analytically ! ! D25 D(21,2,3,4) 176.7201 calculate D2E/DX2 analytically ! ! D26 D(21,2,3,18) 55.5957 calculate D2E/DX2 analytically ! ! D27 D(21,2,3,19) -62.3219 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -54.8495 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,16) 64.8924 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,17) -176.386 calculate D2E/DX2 analytically ! ! D31 D(18,3,4,5) 66.5448 calculate D2E/DX2 analytically ! ! D32 D(18,3,4,16) -173.7133 calculate D2E/DX2 analytically ! ! D33 D(18,3,4,17) -54.9917 calculate D2E/DX2 analytically ! ! D34 D(19,3,4,5) -177.2397 calculate D2E/DX2 analytically ! ! D35 D(19,3,4,16) -57.4978 calculate D2E/DX2 analytically ! ! D36 D(19,3,4,17) 61.2238 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 58.2053 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,12) -71.9197 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,13) 178.1789 calculate D2E/DX2 analytically ! ! D40 D(16,4,5,6) -61.3627 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,12) 168.5123 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,13) 58.6109 calculate D2E/DX2 analytically ! ! D43 D(17,4,5,6) 179.7959 calculate D2E/DX2 analytically ! ! D44 D(17,4,5,12) 49.6709 calculate D2E/DX2 analytically ! ! D45 D(17,4,5,13) -60.2305 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -56.7056 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,7) 179.9057 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) 58.7167 calculate D2E/DX2 analytically ! ! D49 D(12,5,6,1) 73.9284 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,7) -49.4603 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,11) -170.6493 calculate D2E/DX2 analytically ! ! D52 D(13,5,6,1) -177.8699 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,7) 58.7415 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,11) -62.4475 calculate D2E/DX2 analytically ! ! D55 D(4,5,13,14) -55.5103 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,15) 66.4293 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,14) 69.7337 calculate D2E/DX2 analytically ! ! D58 D(6,5,13,15) -168.3267 calculate D2E/DX2 analytically ! ! D59 D(12,5,13,14) -173.8728 calculate D2E/DX2 analytically ! ! D60 D(12,5,13,15) -51.9332 calculate D2E/DX2 analytically ! ! D61 D(1,6,7,8) -61.7997 calculate D2E/DX2 analytically ! ! D62 D(1,6,7,9) 57.3822 calculate D2E/DX2 analytically ! ! D63 D(1,6,7,10) 177.1278 calculate D2E/DX2 analytically ! ! D64 D(5,6,7,8) 59.0922 calculate D2E/DX2 analytically ! ! D65 D(5,6,7,9) 178.274 calculate D2E/DX2 analytically ! ! D66 D(5,6,7,10) -61.9804 calculate D2E/DX2 analytically ! ! D67 D(11,6,7,8) 179.5614 calculate D2E/DX2 analytically ! ! D68 D(11,6,7,9) -61.2568 calculate D2E/DX2 analytically ! ! D69 D(11,6,7,10) 58.4888 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 -0.010548 -0.015740 0.005921 2 6 0 -0.013868 -0.012511 1.536265 3 6 0 1.411564 -0.011597 2.092455 4 6 0 2.225972 1.164479 1.522797 5 6 0 2.180799 1.110108 0.013238 6 6 0 0.794760 1.158851 -0.599247 7 6 0 0.806381 1.103111 -2.128692 8 1 0 1.288407 0.188019 -2.482400 9 1 0 -0.217756 1.110855 -2.505641 10 1 0 1.329178 1.954629 -2.565839 11 1 0 0.313247 2.089229 -0.274529 12 1 0 2.774473 0.294611 -0.397324 13 8 0 2.973444 2.337708 -0.564277 14 1 0 2.640843 3.189033 -0.221113 15 1 0 3.928133 2.287227 -0.369355 16 1 0 1.790108 2.107452 1.868972 17 1 0 3.258615 1.120591 1.874750 18 1 0 1.909186 -0.953696 1.841280 19 1 0 1.407680 0.062438 3.181437 20 1 0 -0.549318 0.870696 1.900839 21 1 0 -0.557731 -0.885263 1.905518 22 1 0 0.409510 -0.959069 -0.360867 23 1 0 -1.029703 0.043485 -0.382163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530351 0.000000 3 C 2.525083 1.530099 0.000000 4 C 2.948873 2.530290 1.539781 0.000000 5 C 2.463654 2.897662 2.484570 1.511213 0.000000 6 C 1.547390 2.566394 2.999276 2.559584 1.516120 7 C 2.544754 3.917822 4.407596 3.918211 2.544982 8 H 2.814346 4.229160 4.580863 4.227778 2.806211 9 H 2.760452 4.200062 5.005703 4.712005 3.478191 10 H 3.505877 4.743487 5.056930 4.259756 2.844312 11 H 2.148114 2.793437 3.349983 2.782815 2.128201 12 H 2.831125 3.407042 2.854870 2.178162 1.089057 13 O 3.842923 4.342792 3.875169 2.508199 1.571245 14 H 4.165572 4.515058 4.136153 2.704101 2.142076 15 H 4.577958 4.945660 4.204548 2.781754 2.141299 16 H 3.349816 2.803438 2.164165 1.094994 2.142681 17 H 3.933344 3.479603 2.177348 1.091856 2.151052 18 H 2.816679 2.162636 1.094653 2.165283 2.770343 19 H 3.478705 2.175548 1.091503 2.152948 3.425320 20 H 2.160268 1.095297 2.158754 2.816285 3.327747 21 H 2.159617 1.092626 2.162489 3.478062 3.880951 22 H 1.095833 2.162020 2.814357 3.370042 2.749348 23 H 1.092151 2.171502 3.476571 3.935088 3.406075 6 7 8 9 10 6 C 0.000000 7 C 1.530504 0.000000 8 H 2.175423 1.093093 0.000000 9 H 2.159126 1.091333 1.766549 0.000000 10 H 2.187773 1.090640 1.769050 1.763117 0.000000 11 H 1.096767 2.157204 3.072496 2.493399 2.510047 12 H 2.169551 2.743118 2.562673 3.750292 3.089822 13 O 2.477417 2.944110 3.337620 3.931643 2.618513 14 H 2.769954 3.369744 3.993568 4.208263 2.956681 15 H 3.338279 3.773954 3.979922 4.809985 3.419025 16 H 2.825361 4.237656 4.782297 4.915481 4.461318 17 H 3.491806 4.694817 4.871977 5.592233 4.912961 18 H 3.414817 4.605139 4.514762 5.261365 5.312011 19 H 3.983889 5.444450 5.666484 6.007002 6.051259 20 H 2.853070 4.257823 4.801673 4.425457 4.965367 21 H 3.504495 4.699924 4.879957 4.853698 5.623028 22 H 2.165832 2.745050 2.566938 3.045997 3.767934 23 H 2.149379 2.746703 3.131377 2.511513 3.739683 11 12 13 14 15 11 H 0.000000 12 H 3.048502 0.000000 13 O 2.687442 2.059541 0.000000 14 H 2.574903 2.902858 0.976288 0.000000 15 H 3.621546 2.302657 0.975691 1.578716 0.000000 16 H 2.603084 3.064549 2.715512 2.502403 3.100577 17 H 3.772646 2.465554 2.740721 3.008777 2.616353 18 H 4.035227 2.705243 4.213394 4.685188 4.412101 19 H 4.153236 3.837911 4.653907 4.782639 4.889836 20 H 2.638383 4.081791 4.542992 4.478225 5.216120 21 H 3.789302 4.218858 5.381136 5.599404 5.946656 22 H 3.051040 2.676956 4.181373 4.712232 4.787402 23 H 2.449524 3.812486 4.617555 4.836664 5.441937 16 17 18 19 20 16 H 0.000000 17 H 1.769306 0.000000 18 H 3.063589 2.474823 0.000000 19 H 2.459858 2.500616 1.755010 0.000000 20 H 2.646412 3.816214 3.062057 2.474481 0.000000 21 H 3.803949 4.311484 2.468701 2.527637 1.755985 22 H 4.035070 4.176167 2.664302 3.819390 3.063120 23 H 4.156790 4.964220 3.817739 4.317457 2.475307 21 22 23 21 H 0.000000 22 H 2.465259 0.000000 23 H 2.513725 1.754109 0.000000 Stoichiometry C7H15O(1+) Framework group C1[X(C7H15O)] Deg. of freedom 63 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 0.708893 1.473604 0.092155 2 6 0 1.963579 0.691757 -0.303385 3 6 0 1.949464 -0.716328 0.295199 4 6 0 0.663802 -1.469047 -0.093919 5 6 0 -0.533936 -0.642123 0.312757 6 6 0 -0.602198 0.746740 -0.291411 7 6 0 -1.834325 1.539565 0.151009 8 1 0 -1.855335 1.654152 1.237877 9 1 0 -1.809528 2.536763 -0.291696 10 1 0 -2.763402 1.059893 -0.159193 11 1 0 -0.612282 0.641355 -1.383057 12 1 0 -0.684953 -0.620497 1.391076 13 8 0 -1.842965 -1.391314 -0.127659 14 1 0 -1.850033 -1.596400 -1.082138 15 1 0 -1.974172 -2.225986 0.360275 16 1 0 0.650378 -1.625693 -1.177568 17 1 0 0.632605 -2.447777 0.389054 18 1 0 2.020035 -0.657266 1.385977 19 1 0 2.809242 -1.296048 -0.045515 20 1 0 2.026022 0.624617 -1.394838 21 1 0 2.853848 1.230052 0.030517 22 1 0 0.710787 1.653378 1.173140 23 1 0 0.698840 2.454950 -0.387065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6050434 1.8469391 1.1758469 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 322 symmetry adapted cartesian basis functions of A symmetry. There are 306 symmetry adapted basis functions of A symmetry. 306 basis functions, 456 primitive gaussians, 322 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 423.6312891355 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 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= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 306 RedAO= T EigKep= 1.23D-05 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Initial guess from the checkpoint file: "/scratch/webmo-13362/557301/Gau-1399.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= 6940323. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 335. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 1310 301. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 335. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 770 342. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -350.929978360 A.U. after 1 cycles NFock= 1 Conv=0.64D-08 -V/T= 2.0048 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 306 NBasis= 306 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 306 NOA= 32 NOB= 32 NVA= 274 NVB= 274 **** Warning!!: The largest alpha MO coefficient is 0.65865094D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.22D-14 1.39D-09 XBig12= 5.44D+01 2.11D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.22D-14 1.39D-09 XBig12= 2.36D+00 2.31D-01. 69 vectors produced by pass 2 Test12= 1.22D-14 1.39D-09 XBig12= 3.96D-02 2.06D-02. 69 vectors produced by pass 3 Test12= 1.22D-14 1.39D-09 XBig12= 6.37D-05 1.55D-03. 69 vectors produced by pass 4 Test12= 1.22D-14 1.39D-09 XBig12= 8.71D-08 5.31D-05. 34 vectors produced by pass 5 Test12= 1.22D-14 1.39D-09 XBig12= 9.03D-11 8.73D-07. 4 vectors produced by pass 6 Test12= 1.22D-14 1.39D-09 XBig12= 7.60D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 383 with 72 vectors. Isotropic polarizability for W= 0.000000 108.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.28412 -10.28480 -10.20320 -10.19616 -10.18207 Alpha occ. eigenvalues -- -10.18055 -10.17351 -10.16982 -1.17367 -0.87412 Alpha occ. eigenvalues -- -0.79267 -0.77661 -0.70267 -0.67757 -0.65831 Alpha occ. eigenvalues -- -0.61580 -0.58250 -0.55905 -0.50199 -0.48671 Alpha occ. eigenvalues -- -0.47137 -0.46347 -0.43146 -0.42218 -0.41023 Alpha occ. eigenvalues -- -0.39301 -0.38063 -0.37781 -0.35879 -0.34094 Alpha occ. eigenvalues -- -0.33400 -0.33052 Alpha virt. eigenvalues -- -0.03435 -0.00294 0.00792 0.01413 0.02869 Alpha virt. eigenvalues -- 0.03753 0.04462 0.04780 0.05181 0.05886 Alpha virt. eigenvalues -- 0.06927 0.07063 0.07724 0.08457 0.08638 Alpha virt. eigenvalues -- 0.09028 0.09360 0.11570 0.11672 0.12482 Alpha virt. eigenvalues -- 0.13315 0.13491 0.13929 0.14842 0.15620 Alpha virt. eigenvalues -- 0.16063 0.16320 0.17015 0.17916 0.18164 Alpha virt. eigenvalues -- 0.18439 0.18575 0.18875 0.20380 0.20968 Alpha virt. eigenvalues -- 0.21218 0.21585 0.22006 0.22944 0.24229 Alpha virt. eigenvalues -- 0.25086 0.25361 0.25852 0.26174 0.26822 Alpha virt. eigenvalues -- 0.27337 0.27743 0.28602 0.29596 0.30055 Alpha virt. eigenvalues -- 0.30581 0.32445 0.33322 0.34435 0.37926 Alpha virt. eigenvalues -- 0.39618 0.39936 0.40602 0.41880 0.43579 Alpha virt. eigenvalues -- 0.46337 0.46805 0.48163 0.49511 0.50673 Alpha virt. eigenvalues -- 0.51517 0.51982 0.53903 0.55423 0.55675 Alpha virt. eigenvalues -- 0.56054 0.56817 0.58354 0.59235 0.60880 Alpha virt. eigenvalues -- 0.61287 0.62894 0.63590 0.64287 0.64809 Alpha virt. eigenvalues -- 0.65160 0.65763 0.68147 0.69068 0.69621 Alpha virt. eigenvalues -- 0.71367 0.72569 0.72916 0.73696 0.73910 Alpha virt. eigenvalues -- 0.75156 0.76921 0.80748 0.82499 0.83918 Alpha virt. eigenvalues -- 0.84901 0.85101 0.88376 0.90355 0.90872 Alpha virt. eigenvalues -- 0.92710 0.94096 0.94407 0.95909 0.97766 Alpha virt. eigenvalues -- 1.00475 1.02765 1.03574 1.05707 1.08732 Alpha virt. eigenvalues -- 1.09715 1.11682 1.15436 1.18421 1.18738 Alpha virt. eigenvalues -- 1.20744 1.23722 1.24928 1.25844 1.26522 Alpha virt. eigenvalues -- 1.27933 1.28509 1.30005 1.30273 1.31400 Alpha virt. eigenvalues -- 1.33031 1.35233 1.37170 1.37760 1.39062 Alpha virt. eigenvalues -- 1.39167 1.40635 1.41590 1.45553 1.47090 Alpha virt. eigenvalues -- 1.49807 1.53748 1.55776 1.56587 1.58743 Alpha virt. eigenvalues -- 1.64447 1.68483 1.72952 1.73021 1.75553 Alpha virt. eigenvalues -- 1.77370 1.80057 1.81864 1.84684 1.86354 Alpha virt. eigenvalues -- 1.89090 1.90292 1.95668 1.96414 1.99701 Alpha virt. eigenvalues -- 2.00472 2.05574 2.07477 2.08994 2.10861 Alpha virt. eigenvalues -- 2.15011 2.15435 2.20417 2.20586 2.21236 Alpha virt. eigenvalues -- 2.23988 2.26323 2.28889 2.30728 2.31483 Alpha virt. eigenvalues -- 2.33482 2.33759 2.35000 2.36758 2.37883 Alpha virt. eigenvalues -- 2.39537 2.40672 2.42031 2.45085 2.46946 Alpha virt. eigenvalues -- 2.49216 2.52064 2.54883 2.58289 2.60554 Alpha virt. eigenvalues -- 2.61784 2.66278 2.67041 2.69419 2.72616 Alpha virt. eigenvalues -- 2.73509 2.75389 2.80323 2.82863 2.83281 Alpha virt. eigenvalues -- 2.84743 2.85349 2.87383 2.87541 2.90813 Alpha virt. eigenvalues -- 2.93251 2.97291 2.99037 3.00707 3.05179 Alpha virt. eigenvalues -- 3.13895 3.21959 3.26435 3.27638 3.28573 Alpha virt. eigenvalues -- 3.30975 3.31897 3.34038 3.35953 3.38714 Alpha virt. eigenvalues -- 3.39797 3.42826 3.45099 3.48352 3.50281 Alpha virt. eigenvalues -- 3.51305 3.53994 3.54554 3.55478 3.57559 Alpha virt. eigenvalues -- 3.59640 3.60115 3.61722 3.63041 3.64837 Alpha virt. eigenvalues -- 3.66670 3.68079 3.69797 3.69942 3.72082 Alpha virt. eigenvalues -- 3.73550 3.75629 3.79742 3.83545 3.84224 Alpha virt. eigenvalues -- 3.89714 3.96340 4.03778 4.07473 4.14993 Alpha virt. eigenvalues -- 4.22133 4.23205 4.25378 4.26543 4.28591 Alpha virt. eigenvalues -- 4.29782 4.33946 4.38525 4.42322 4.47632 Alpha virt. eigenvalues -- 4.52234 4.55748 4.57672 5.08793 5.47750 Alpha virt. eigenvalues -- 5.72090 6.85925 6.94272 6.96824 7.13537 Alpha virt. eigenvalues -- 7.19180 23.81157 23.87251 23.92633 23.97269 Alpha virt. eigenvalues -- 23.98956 24.03366 24.11129 49.84800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.486806 -0.021593 0.016989 0.122970 -0.075790 0.062851 2 C -0.021593 5.570748 0.020563 0.027465 0.058881 0.027544 3 C 0.016989 0.020563 5.383481 -0.088814 -0.037259 0.094195 4 C 0.122970 0.027465 -0.088814 5.791246 -0.043971 -0.015525 5 C -0.075790 0.058881 -0.037259 -0.043971 5.583132 -0.030103 6 C 0.062851 0.027544 0.094195 -0.015525 -0.030103 5.277225 7 C -0.041453 -0.110471 0.052905 -0.099113 -0.083363 0.175755 8 H -0.028980 -0.003665 -0.001651 -0.004943 -0.015312 0.009358 9 H -0.021509 0.004520 -0.000582 0.000911 0.036113 -0.057291 10 H 0.028318 -0.001117 0.001588 -0.000648 -0.036818 -0.038799 11 H -0.080156 -0.019356 0.007540 -0.034718 0.019006 0.449944 12 H -0.020978 0.008941 -0.017661 -0.037895 0.506597 -0.055305 13 O 0.001768 0.012092 0.034796 -0.125658 0.151436 -0.020316 14 H 0.000478 0.004818 -0.008754 -0.003190 0.064680 -0.016252 15 H -0.001874 -0.003394 0.004272 -0.006255 0.001977 0.003956 16 H 0.010058 -0.022516 -0.057714 0.462403 -0.001328 -0.037581 17 H -0.007062 0.017722 -0.029635 0.447257 -0.059971 0.005804 18 H -0.006171 -0.074984 0.476058 -0.070699 0.018969 -0.000048 19 H 0.014217 -0.031406 0.412266 -0.026672 -0.005178 -0.001174 20 H -0.084773 0.469007 -0.049907 -0.017412 0.019677 0.004384 21 H -0.027326 0.423250 -0.037157 0.010960 -0.003513 -0.002649 22 H 0.434975 -0.058528 -0.003012 0.004987 -0.002493 -0.028043 23 H 0.426002 -0.011646 0.011165 -0.000247 0.003433 -0.057785 7 8 9 10 11 12 1 C -0.041453 -0.028980 -0.021509 0.028318 -0.080156 -0.020978 2 C -0.110471 -0.003665 0.004520 -0.001117 -0.019356 0.008941 3 C 0.052905 -0.001651 -0.000582 0.001588 0.007540 -0.017661 4 C -0.099113 -0.004943 0.000911 -0.000648 -0.034718 -0.037895 5 C -0.083363 -0.015312 0.036113 -0.036818 0.019006 0.506597 6 C 0.175755 0.009358 -0.057291 -0.038799 0.449944 -0.055305 7 C 5.473907 0.420734 0.410553 0.419453 -0.011490 -0.004285 8 H 0.420734 0.527889 -0.029040 -0.029073 0.005964 0.003184 9 H 0.410553 -0.029040 0.541832 -0.022642 -0.006346 -0.000344 10 H 0.419453 -0.029073 -0.022642 0.536239 -0.006282 0.000143 11 H -0.011490 0.005964 -0.006346 -0.006282 0.559241 0.005008 12 H -0.004285 0.003184 -0.000344 0.000143 0.005008 0.473594 13 O -0.028211 -0.001791 -0.000898 0.008354 -0.004730 -0.036278 14 H -0.016817 0.000188 0.000067 -0.000721 0.001936 0.001848 15 H 0.006121 0.000006 0.000028 -0.000415 0.000426 -0.000250 16 H 0.006540 0.000001 -0.000016 0.000042 0.000419 0.004708 17 H -0.004157 0.000007 0.000014 -0.000001 -0.000217 -0.007410 18 H 0.005051 -0.000047 0.000004 0.000004 -0.000348 -0.000110 19 H -0.000259 -0.000000 -0.000002 -0.000003 -0.000045 0.000047 20 H 0.003576 -0.000017 0.000013 -0.000004 0.000173 -0.000365 21 H -0.001791 0.000030 -0.000028 0.000013 0.000197 0.000088 22 H -0.002542 0.002873 -0.000341 -0.000385 0.006500 -0.000029 23 H -0.014448 -0.000126 0.005218 -0.000046 -0.006901 -0.000011 13 14 15 16 17 18 1 C 0.001768 0.000478 -0.001874 0.010058 -0.007062 -0.006171 2 C 0.012092 0.004818 -0.003394 -0.022516 0.017722 -0.074984 3 C 0.034796 -0.008754 0.004272 -0.057714 -0.029635 0.476058 4 C -0.125658 -0.003190 -0.006255 0.462403 0.447257 -0.070699 5 C 0.151436 0.064680 0.001977 -0.001328 -0.059971 0.018969 6 C -0.020316 -0.016252 0.003956 -0.037581 0.005804 -0.000048 7 C -0.028211 -0.016817 0.006121 0.006540 -0.004157 0.005051 8 H -0.001791 0.000188 0.000006 0.000001 0.000007 -0.000047 9 H -0.000898 0.000067 0.000028 -0.000016 0.000014 0.000004 10 H 0.008354 -0.000721 -0.000415 0.000042 -0.000001 0.000004 11 H -0.004730 0.001936 0.000426 0.000419 -0.000217 -0.000348 12 H -0.036278 0.001848 -0.000250 0.004708 -0.007410 -0.000110 13 O 7.536509 0.324337 0.334215 -0.004843 0.003235 -0.000326 14 H 0.324337 0.313037 -0.023988 0.002377 -0.001233 0.000022 15 H 0.334215 -0.023988 0.304584 -0.000111 0.002140 0.000001 16 H -0.004843 0.002377 -0.000111 0.523647 -0.038249 0.006026 17 H 0.003235 -0.001233 0.002140 -0.038249 0.536890 -0.006343 18 H -0.000326 0.000022 0.000001 0.006026 -0.006343 0.555849 19 H -0.000776 0.000054 0.000019 -0.005985 -0.004383 -0.034330 20 H -0.000267 -0.000039 0.000011 0.000363 -0.000098 0.006798 21 H 0.000165 -0.000003 -0.000005 0.000139 -0.000268 -0.006365 22 H -0.000513 0.000017 0.000066 -0.000315 -0.000059 0.000423 23 H -0.000432 0.000005 0.000005 -0.000050 0.000100 -0.000061 19 20 21 22 23 1 C 0.014217 -0.084773 -0.027326 0.434975 0.426002 2 C -0.031406 0.469007 0.423250 -0.058528 -0.011646 3 C 0.412266 -0.049907 -0.037157 -0.003012 0.011165 4 C -0.026672 -0.017412 0.010960 0.004987 -0.000247 5 C -0.005178 0.019677 -0.003513 -0.002493 0.003433 6 C -0.001174 0.004384 -0.002649 -0.028043 -0.057785 7 C -0.000259 0.003576 -0.001791 -0.002542 -0.014448 8 H -0.000000 -0.000017 0.000030 0.002873 -0.000126 9 H -0.000002 0.000013 -0.000028 -0.000341 0.005218 10 H -0.000003 -0.000004 0.000013 -0.000385 -0.000046 11 H -0.000045 0.000173 0.000197 0.006500 -0.006901 12 H 0.000047 -0.000365 0.000088 -0.000029 -0.000011 13 O -0.000776 -0.000267 0.000165 -0.000513 -0.000432 14 H 0.000054 -0.000039 -0.000003 0.000017 0.000005 15 H 0.000019 0.000011 -0.000005 0.000066 0.000005 16 H -0.005985 0.000363 0.000139 -0.000315 -0.000050 17 H -0.004383 -0.000098 -0.000268 -0.000059 0.000100 18 H -0.034330 0.006798 -0.006365 0.000423 -0.000061 19 H 0.566996 -0.006691 -0.003874 -0.000108 -0.000314 20 H -0.006691 0.569907 -0.036609 0.006611 -0.006417 21 H -0.003874 -0.036609 0.573303 -0.006474 -0.004390 22 H -0.000108 0.006611 -0.006474 0.551343 -0.035184 23 H -0.000314 -0.006417 -0.004390 -0.035184 0.568697 Mulliken charges: 1 1 C -0.187763 2 C -0.286875 3 C -0.183673 4 C -0.292439 5 C -0.068802 6 C 0.249859 7 C -0.556196 8 H 0.144410 9 H 0.139765 10 H 0.142805 11 H 0.114234 12 H 0.176762 13 O -0.181867 14 H 0.357133 15 H 0.378466 16 H 0.151982 17 H 0.145919 18 H 0.130629 19 H 0.127602 20 H 0.122079 21 H 0.122306 22 H 0.130230 23 H 0.123434 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.065900 2 C -0.042490 3 C 0.074557 4 C 0.005463 5 C 0.107960 6 C 0.364093 7 C -0.129215 13 O 0.553732 APT charges: 1 1 C 0.147362 2 C 0.105758 3 C 0.165352 4 C -0.033073 5 C 0.803564 6 C 0.025081 7 C 0.063395 8 H -0.014081 9 H -0.010458 10 H -0.014859 11 H -0.048771 12 H -0.003389 13 O -0.752495 14 H 0.424841 15 H 0.424573 16 H -0.014374 17 H -0.022334 18 H -0.041190 19 H -0.035819 20 H -0.048658 21 H -0.042872 22 H -0.041854 23 H -0.035698 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.069809 2 C 0.014227 3 C 0.088343 4 C -0.069781 5 C 0.800174 6 C -0.023690 7 C 0.023998 13 O 0.096918 Electronic spatial extent (au): = 1070.0017 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6004 Y= -6.1422 Z= -0.7139 Tot= 7.7072 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3790 YY= -34.2812 ZZ= -45.0481 XY= 10.4725 XZ= 1.9314 YZ= 0.6684 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8571 YY= 4.9549 ZZ= -5.8120 XY= 10.4725 XZ= 1.9314 YZ= 0.6684 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.5573 YYY= -39.8218 ZZZ= -2.7608 XYY= -27.7651 XXY= -26.1459 XXZ= -4.2958 XZZ= -10.2547 YZZ= -9.6569 YYZ= -1.9211 XYZ= -1.4662 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -700.7126 YYYY= -458.6912 ZZZZ= -110.1473 XXXY= 61.2140 XXXZ= 12.1319 YYYX= 72.9397 YYYZ= -7.7181 ZZZX= 6.4607 ZZZY= 6.8767 XXYY= -159.9484 XXZZ= -132.9425 YYZZ= -99.0818 XXYZ= 6.1075 YYXZ= 2.5618 ZZXY= 16.5433 N-N= 4.236312891355D+02 E-N=-1.650849228159D+03 KE= 3.492489704325D+02 Exact polarizability: 115.579 1.226 111.355 0.428 0.330 98.461 Approx polarizability: 117.279 3.358 115.287 0.953 0.253 112.810 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 --- -25.0930 -0.0006 -0.0001 0.0006 11.5698 22.7477 Low frequencies --- 112.1003 182.2118 191.4497 Diagonal vibrational polarizability: 35.1001301 23.2451688 54.1015289 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 -- 112.0577 182.1981 191.3693 Red. masses -- 2.6862 2.2186 1.0790 Frc consts -- 0.0199 0.0434 0.0233 IR Inten -- 4.2924 0.9461 77.6964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.14 0.01 -0.03 0.14 -0.01 0.00 -0.02 2 6 0.02 0.05 0.10 -0.05 0.01 -0.11 -0.00 -0.00 0.00 3 6 0.02 -0.05 -0.11 0.05 0.01 -0.11 -0.00 -0.00 0.01 4 6 -0.01 0.01 -0.12 -0.01 -0.02 0.16 0.01 -0.01 -0.00 5 6 0.03 0.01 -0.01 -0.03 0.00 0.09 0.01 -0.01 0.02 6 6 0.03 0.00 -0.03 0.02 0.00 0.07 0.00 -0.02 0.01 7 6 -0.03 -0.01 -0.19 -0.02 0.02 -0.08 -0.01 -0.02 -0.02 8 1 -0.21 -0.04 -0.19 -0.11 0.12 -0.10 -0.04 -0.02 -0.02 9 1 0.04 0.00 -0.17 0.00 -0.02 -0.18 -0.00 -0.02 -0.02 10 1 0.01 0.00 -0.36 0.01 -0.02 -0.11 -0.01 -0.02 -0.04 11 1 0.16 0.01 -0.03 0.12 -0.02 0.07 0.01 -0.04 0.01 12 1 0.15 0.06 0.01 -0.14 -0.01 0.07 0.03 -0.01 0.02 13 8 -0.03 0.00 0.18 0.02 0.02 -0.09 -0.00 0.03 0.04 14 1 -0.14 -0.07 0.20 0.13 0.09 -0.11 -0.33 0.67 -0.09 15 1 0.03 0.04 0.27 -0.03 -0.02 -0.16 0.32 -0.31 -0.46 16 1 -0.07 0.08 -0.13 -0.10 -0.19 0.18 0.00 0.00 -0.00 17 1 -0.00 -0.02 -0.19 0.03 0.05 0.30 0.02 -0.02 -0.01 18 1 0.08 -0.21 -0.11 0.27 0.03 -0.12 -0.01 0.00 0.01 19 1 -0.01 -0.00 -0.25 -0.01 -0.00 -0.27 0.01 0.00 0.02 20 1 0.06 0.21 0.09 -0.28 0.03 -0.13 0.01 -0.01 0.00 21 1 -0.00 0.00 0.21 0.01 0.00 -0.28 -0.01 0.00 0.01 22 1 -0.08 -0.16 0.17 0.09 -0.23 0.18 -0.01 0.03 -0.02 23 1 0.01 0.05 0.27 -0.03 0.05 0.32 -0.01 -0.01 -0.05 4 5 6 A A A Frequencies -- 215.5169 266.8564 319.7462 Red. masses -- 1.0551 2.8277 1.6914 Frc consts -- 0.0289 0.1186 0.1019 IR Inten -- 0.2512 8.1883 0.2313 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.02 0.05 -0.02 0.03 -0.03 0.09 2 6 0.01 0.01 0.03 0.01 0.00 0.00 -0.05 -0.05 -0.11 3 6 -0.00 -0.01 -0.01 0.01 -0.01 -0.00 -0.05 0.05 0.11 4 6 -0.01 0.01 -0.03 0.02 -0.05 0.01 0.03 0.01 -0.08 5 6 -0.01 -0.01 0.01 0.06 -0.01 0.01 0.03 -0.01 -0.06 6 6 -0.01 -0.01 0.01 0.06 -0.02 0.02 0.03 0.03 0.01 7 6 0.01 0.03 -0.01 -0.08 -0.25 0.00 -0.00 -0.01 -0.02 8 1 0.31 0.53 -0.06 -0.05 -0.16 -0.01 -0.01 0.05 -0.03 9 1 -0.24 -0.17 -0.48 -0.37 -0.28 -0.09 -0.06 -0.03 -0.08 10 1 -0.02 -0.23 0.48 0.02 -0.51 0.10 0.02 -0.07 0.00 11 1 -0.01 -0.02 0.01 0.08 -0.04 0.02 0.08 0.10 0.00 12 1 -0.00 -0.02 0.01 0.07 -0.01 0.01 0.09 -0.02 -0.05 13 8 0.00 -0.02 -0.00 -0.05 0.24 -0.02 -0.00 0.00 0.04 14 1 0.00 0.01 -0.01 0.02 0.08 0.01 -0.09 -0.01 0.04 15 1 0.03 -0.04 -0.03 -0.38 0.37 0.11 0.04 0.01 0.06 16 1 -0.02 0.05 -0.03 0.02 -0.07 0.01 0.14 0.12 -0.09 17 1 -0.00 -0.01 -0.06 0.02 -0.03 0.04 0.01 -0.03 -0.17 18 1 -0.00 -0.04 -0.01 0.01 -0.01 -0.00 -0.30 0.25 0.12 19 1 -0.01 -0.00 -0.03 0.02 0.01 -0.00 0.04 0.03 0.40 20 1 0.04 0.04 0.03 0.02 0.00 0.00 -0.32 -0.23 -0.11 21 1 -0.01 0.00 0.07 0.03 -0.02 0.00 0.04 -0.03 -0.39 22 1 -0.02 -0.01 0.01 0.03 0.11 -0.03 0.11 -0.23 0.13 23 1 -0.01 -0.00 0.02 0.02 0.02 -0.08 0.03 0.06 0.27 7 8 9 A A A Frequencies -- 338.7449 344.4154 409.0599 Red. masses -- 2.9034 2.0719 3.6931 Frc consts -- 0.1963 0.1448 0.3641 IR Inten -- 4.0546 2.2021 16.5921 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.04 0.05 -0.04 -0.20 -0.07 -0.01 2 6 -0.01 -0.12 0.02 0.00 -0.05 -0.01 -0.18 -0.04 0.05 3 6 0.00 -0.13 0.00 -0.03 -0.04 0.01 0.03 -0.06 0.02 4 6 -0.05 0.03 0.04 -0.03 0.06 -0.08 0.10 -0.10 -0.03 5 6 0.01 0.16 -0.07 -0.00 -0.02 0.15 0.08 -0.06 -0.02 6 6 -0.05 0.16 -0.08 -0.00 -0.00 0.17 -0.09 -0.07 -0.03 7 6 -0.15 -0.03 0.04 -0.08 0.03 -0.06 0.02 0.12 -0.00 8 1 -0.11 -0.10 0.05 -0.32 0.10 -0.07 0.10 0.18 -0.01 9 1 -0.40 -0.01 0.08 0.01 -0.01 -0.13 0.26 0.10 -0.04 10 1 -0.08 -0.22 0.08 -0.01 0.00 -0.24 -0.11 0.34 0.04 11 1 -0.06 0.23 -0.09 -0.01 -0.12 0.18 -0.15 -0.09 -0.03 12 1 0.04 0.28 -0.07 0.01 -0.18 0.15 0.22 -0.03 0.00 13 8 0.17 -0.02 0.02 0.08 -0.00 -0.03 0.19 0.19 0.02 14 1 0.15 0.00 0.01 0.29 -0.04 -0.03 0.20 0.15 0.02 15 1 0.41 -0.06 0.01 -0.03 0.01 -0.03 -0.13 0.27 0.07 16 1 -0.05 -0.06 0.05 -0.10 0.36 -0.13 0.14 -0.10 -0.03 17 1 -0.23 0.06 0.11 -0.03 -0.08 -0.36 0.04 -0.11 -0.04 18 1 0.09 -0.19 -0.00 -0.08 -0.06 0.01 0.04 -0.12 0.03 19 1 -0.05 -0.15 -0.10 -0.03 -0.06 0.03 0.11 0.09 -0.04 20 1 -0.05 -0.15 0.02 -0.02 -0.11 -0.01 -0.23 -0.08 0.05 21 1 0.01 -0.14 -0.03 0.03 -0.07 -0.07 -0.21 0.05 -0.03 22 1 -0.00 -0.04 0.02 0.14 0.30 -0.09 -0.28 -0.05 -0.01 23 1 0.19 0.04 0.05 0.02 -0.07 -0.28 -0.14 -0.07 -0.02 10 11 12 A A A Frequencies -- 436.7685 480.5044 544.3536 Red. masses -- 3.6512 2.6761 1.8746 Frc consts -- 0.4104 0.3640 0.3273 IR Inten -- 1.8187 3.2895 21.5701 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.21 -0.04 -0.03 -0.14 -0.01 0.04 -0.05 -0.02 2 6 0.13 -0.07 -0.02 0.04 0.03 -0.04 0.12 0.04 -0.05 3 6 0.24 -0.01 0.07 -0.10 0.05 -0.02 -0.07 0.04 -0.05 4 6 0.12 0.16 0.00 -0.12 0.14 0.01 0.00 -0.10 -0.01 5 6 -0.03 0.04 0.02 -0.09 0.04 0.09 -0.02 -0.07 -0.04 6 6 -0.15 -0.03 -0.01 0.01 -0.10 -0.08 -0.05 0.02 0.06 7 6 -0.15 0.05 0.01 0.10 -0.10 0.00 -0.11 0.07 0.01 8 1 -0.17 0.06 0.01 0.22 -0.20 0.02 -0.23 0.14 0.00 9 1 -0.12 0.04 0.00 0.08 -0.05 0.11 -0.07 0.04 -0.06 10 1 -0.15 0.06 -0.01 0.05 -0.04 0.06 -0.08 0.05 -0.06 11 1 -0.23 -0.04 -0.01 -0.01 -0.20 -0.07 -0.12 0.05 0.05 12 1 -0.07 0.01 0.01 -0.08 0.14 0.09 0.07 -0.09 -0.03 13 8 -0.11 0.04 -0.01 0.13 0.06 0.01 0.07 0.03 0.02 14 1 -0.11 0.05 -0.01 0.29 0.08 0.00 -0.01 0.04 0.01 15 1 -0.23 0.06 -0.02 0.07 0.05 -0.02 -0.02 0.06 0.04 16 1 0.18 0.35 -0.03 -0.22 0.29 -0.02 -0.02 -0.36 0.03 17 1 0.08 0.07 -0.19 -0.07 0.06 -0.15 0.06 0.02 0.24 18 1 0.31 0.00 0.06 -0.17 0.13 -0.02 -0.31 0.22 -0.04 19 1 0.16 -0.09 -0.01 -0.13 -0.06 0.09 0.02 -0.02 0.28 20 1 0.18 -0.14 -0.02 0.19 0.10 -0.03 0.40 0.21 -0.04 21 1 0.01 0.14 -0.03 -0.02 0.03 0.14 0.03 -0.03 0.30 22 1 0.01 -0.35 -0.01 -0.06 -0.41 0.04 0.14 -0.19 0.01 23 1 0.03 -0.13 0.13 -0.09 -0.01 0.26 0.01 0.03 0.13 13 14 15 A A A Frequencies -- 684.7914 770.8820 790.8142 Red. masses -- 2.8749 1.5417 1.7821 Frc consts -- 0.7943 0.5398 0.6567 IR Inten -- 301.1633 129.2917 81.1825 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 -0.02 -0.09 0.02 0.03 0.08 -0.01 2 6 -0.04 -0.01 -0.02 -0.01 -0.02 0.01 0.05 0.05 -0.02 3 6 -0.03 -0.03 -0.02 0.01 0.03 -0.02 0.04 -0.01 0.04 4 6 0.02 -0.07 -0.03 -0.00 0.05 -0.02 0.00 -0.11 0.01 5 6 0.27 0.16 0.16 -0.03 0.05 -0.09 -0.12 -0.10 0.02 6 6 -0.01 0.02 -0.04 0.00 -0.04 0.10 -0.00 0.01 -0.07 7 6 -0.02 0.02 0.00 0.04 -0.04 0.01 -0.04 0.03 -0.00 8 1 0.02 -0.01 0.01 -0.10 0.09 -0.01 0.08 -0.06 0.01 9 1 0.00 0.03 0.03 0.13 -0.09 -0.12 -0.09 0.07 0.09 10 1 -0.03 0.04 0.02 0.08 -0.04 -0.09 -0.09 0.05 0.08 11 1 -0.06 -0.13 -0.02 0.01 0.06 0.09 -0.01 -0.04 -0.07 12 1 0.22 0.11 0.15 0.03 -0.01 -0.08 -0.08 -0.03 0.02 13 8 -0.14 -0.03 -0.05 -0.06 0.06 0.00 -0.05 0.06 0.03 14 1 0.50 -0.11 -0.03 0.29 -0.23 0.05 0.57 -0.12 0.05 15 1 0.17 -0.19 -0.23 0.69 -0.05 0.04 0.48 -0.11 -0.08 16 1 -0.09 -0.04 -0.03 0.06 -0.19 0.01 0.07 0.13 -0.04 17 1 -0.03 -0.05 0.01 -0.00 0.15 0.19 0.08 -0.24 -0.24 18 1 -0.25 0.09 -0.01 -0.04 0.04 -0.01 0.13 -0.07 0.04 19 1 0.08 0.00 0.22 0.01 -0.00 0.03 0.02 0.02 -0.06 20 1 0.16 0.11 -0.02 -0.03 0.01 0.01 -0.03 -0.05 -0.01 21 1 -0.11 -0.04 0.20 -0.06 0.05 0.02 0.11 0.03 -0.14 22 1 -0.07 -0.25 0.02 0.03 0.18 -0.03 -0.02 -0.10 0.02 23 1 -0.01 0.10 0.20 -0.08 -0.21 -0.23 0.02 0.17 0.16 16 17 18 A A A Frequencies -- 832.3176 861.9145 866.3134 Red. masses -- 1.5597 2.3052 1.6648 Frc consts -- 0.6366 1.0090 0.7362 IR Inten -- 2.7595 4.2143 26.9897 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.10 0.10 -0.09 0.01 -0.07 -0.02 0.04 2 6 0.11 0.02 0.04 -0.10 -0.12 0.09 -0.05 -0.01 -0.04 3 6 0.04 -0.02 -0.04 -0.09 0.13 -0.09 0.13 -0.07 -0.05 4 6 -0.03 0.02 -0.05 0.11 0.05 -0.01 0.03 -0.05 0.00 5 6 0.00 0.03 0.02 -0.04 -0.06 0.05 -0.10 0.02 0.04 6 6 -0.06 -0.09 -0.06 0.03 0.04 -0.07 0.03 0.08 -0.00 7 6 -0.05 -0.00 -0.01 -0.04 0.05 -0.02 0.05 0.01 -0.02 8 1 0.19 -0.04 -0.00 0.10 -0.15 0.01 0.08 -0.14 -0.01 9 1 0.06 0.03 0.07 -0.27 0.13 0.16 -0.18 0.06 0.09 10 1 -0.20 0.18 0.16 -0.02 -0.06 0.10 0.12 -0.15 0.01 11 1 0.07 -0.13 -0.05 0.11 -0.01 -0.07 0.16 0.10 -0.00 12 1 0.06 0.07 0.03 -0.02 -0.02 0.06 -0.21 0.07 0.03 13 8 0.01 -0.00 0.00 -0.02 0.00 0.02 0.01 -0.01 0.00 14 1 0.12 0.06 -0.01 0.28 0.06 0.01 -0.06 0.02 -0.00 15 1 -0.13 -0.02 -0.06 -0.10 -0.07 -0.11 -0.03 0.01 0.02 16 1 -0.16 -0.23 -0.01 0.06 -0.04 0.00 -0.12 0.08 -0.02 17 1 0.00 0.14 0.19 0.43 0.08 0.07 -0.05 -0.13 -0.15 18 1 -0.25 0.02 -0.02 -0.07 0.09 -0.09 -0.24 0.30 -0.04 19 1 0.08 -0.12 0.24 -0.02 0.25 -0.12 0.32 -0.07 0.44 20 1 -0.31 -0.02 0.01 -0.09 -0.03 0.08 0.06 0.29 -0.05 21 1 0.26 0.00 -0.34 -0.05 -0.22 0.13 -0.18 0.08 0.17 22 1 -0.14 0.32 0.04 0.03 0.10 -0.02 -0.04 0.20 -0.00 23 1 -0.02 -0.12 -0.19 0.37 -0.18 -0.17 0.00 -0.12 -0.17 19 20 21 A A A Frequencies -- 918.4767 949.7915 978.7431 Red. masses -- 1.6360 2.1238 1.2142 Frc consts -- 0.8132 1.1288 0.6853 IR Inten -- 6.4019 20.6561 7.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.07 -0.06 0.15 -0.04 -0.02 -0.00 0.05 2 6 0.02 0.07 0.07 0.01 -0.09 0.01 0.01 0.00 -0.05 3 6 0.05 0.04 0.04 0.01 -0.07 -0.04 -0.02 -0.01 0.02 4 6 -0.07 -0.05 -0.09 0.11 0.11 -0.05 -0.01 0.01 0.02 5 6 -0.03 0.00 0.04 -0.09 -0.02 0.03 -0.01 -0.02 -0.06 6 6 0.04 0.07 0.01 -0.07 0.05 0.03 -0.03 0.03 -0.01 7 6 0.05 0.04 0.01 0.09 -0.06 -0.02 0.04 -0.02 0.01 8 1 -0.20 -0.04 0.01 0.02 -0.02 -0.03 -0.08 0.06 -0.00 9 1 -0.25 0.03 -0.01 0.12 -0.08 -0.07 0.08 -0.07 -0.09 10 1 0.27 -0.28 -0.15 0.12 -0.06 -0.09 0.07 -0.03 -0.08 11 1 -0.14 0.03 0.01 -0.24 -0.06 0.04 -0.04 0.28 -0.03 12 1 0.09 -0.03 0.05 -0.04 -0.15 0.04 0.21 0.14 -0.04 13 8 0.01 -0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.02 0.05 14 1 0.17 0.10 -0.01 0.11 0.03 0.00 0.53 0.21 0.00 15 1 -0.21 -0.06 -0.10 -0.05 -0.03 -0.04 -0.43 -0.15 -0.26 16 1 -0.17 -0.29 -0.05 0.03 -0.28 0.01 0.23 0.05 0.01 17 1 -0.05 0.07 0.16 0.25 0.27 0.28 -0.09 -0.00 -0.02 18 1 -0.05 -0.23 0.06 -0.23 -0.13 -0.02 0.13 0.09 0.00 19 1 0.08 0.13 -0.03 0.08 -0.10 0.14 -0.12 -0.13 -0.04 20 1 -0.20 -0.21 0.07 0.09 -0.17 0.02 0.07 0.13 -0.05 21 1 -0.01 0.32 -0.28 0.05 -0.17 0.03 -0.01 -0.04 0.08 22 1 -0.09 -0.15 -0.06 -0.10 -0.22 0.03 0.03 0.15 0.02 23 1 0.02 -0.04 0.03 0.01 0.33 0.31 -0.08 -0.07 -0.11 22 23 24 A A A Frequencies -- 991.7236 1000.8921 1067.7863 Red. masses -- 1.5716 1.4414 1.7190 Frc consts -- 0.9107 0.8508 1.1548 IR Inten -- 11.5274 5.9119 3.8242 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 -0.01 0.06 0.02 -0.01 0.10 -0.00 -0.04 2 6 -0.05 -0.02 0.06 -0.08 -0.01 -0.03 -0.10 0.09 0.01 3 6 0.06 0.06 -0.03 0.07 0.02 0.06 0.02 -0.11 -0.00 4 6 -0.03 -0.07 0.00 -0.06 0.01 -0.07 -0.02 0.10 0.03 5 6 -0.04 0.05 0.00 -0.03 0.01 -0.01 0.03 -0.08 -0.02 6 6 -0.07 -0.02 -0.03 -0.02 -0.01 0.04 0.05 -0.03 -0.04 7 6 0.02 -0.09 0.04 -0.03 -0.03 -0.06 -0.03 0.01 0.03 8 1 -0.16 0.24 0.00 0.33 -0.13 -0.04 -0.12 0.09 0.02 9 1 0.39 -0.22 -0.23 0.07 0.05 0.13 0.01 -0.02 -0.04 10 1 -0.04 0.14 -0.13 -0.21 0.16 0.20 -0.03 0.04 -0.03 11 1 -0.34 0.09 -0.03 0.26 -0.10 0.05 -0.13 -0.14 -0.03 12 1 -0.12 0.24 -0.01 0.12 -0.13 0.01 0.09 -0.22 -0.01 13 8 0.01 -0.01 -0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 14 1 0.01 0.04 -0.01 0.13 0.06 -0.00 0.05 -0.02 0.01 15 1 -0.06 0.00 -0.01 -0.11 -0.03 -0.05 0.04 -0.02 -0.02 16 1 -0.17 0.07 -0.02 0.01 -0.23 -0.03 0.06 0.02 0.05 17 1 -0.09 -0.13 -0.13 -0.25 0.13 0.15 -0.04 0.12 0.08 18 1 -0.05 0.13 -0.03 0.10 -0.06 0.06 -0.11 0.04 0.00 19 1 0.25 0.30 0.06 0.12 0.16 -0.06 -0.11 -0.40 0.18 20 1 -0.09 0.03 0.05 0.23 -0.06 -0.00 -0.25 0.39 -0.01 21 1 -0.00 -0.06 0.02 -0.25 0.14 0.18 -0.21 0.29 -0.01 22 1 0.04 -0.05 0.00 0.38 -0.05 0.00 -0.05 -0.08 -0.03 23 1 0.32 0.05 0.04 0.07 0.05 0.04 0.45 0.03 0.03 25 26 27 A A A Frequencies -- 1072.7082 1094.2454 1114.9894 Red. masses -- 1.5733 2.3576 1.7062 Frc consts -- 1.0667 1.6632 1.2497 IR Inten -- 8.4007 1.5398 3.6178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.02 -0.09 0.05 -0.04 -0.08 -0.03 0.01 2 6 0.02 -0.10 0.01 -0.02 -0.09 0.02 0.06 -0.03 0.00 3 6 0.07 0.09 -0.01 0.09 0.04 -0.03 0.01 0.06 -0.01 4 6 -0.12 0.01 -0.00 -0.07 0.07 0.01 -0.06 -0.02 0.02 5 6 0.05 -0.06 -0.02 0.01 -0.07 -0.04 0.06 -0.08 0.03 6 6 -0.02 0.01 -0.00 0.22 -0.05 -0.05 -0.04 0.16 0.01 7 6 0.03 0.03 -0.02 -0.10 0.02 0.10 0.00 -0.09 -0.04 8 1 -0.01 -0.09 -0.00 -0.27 0.30 0.06 0.25 0.03 -0.05 9 1 -0.15 0.06 0.04 0.13 -0.07 -0.10 0.29 -0.07 -0.01 10 1 0.11 -0.13 -0.02 -0.14 0.19 -0.04 -0.16 0.18 0.06 11 1 -0.19 -0.18 0.01 0.40 0.17 -0.07 0.01 0.34 -0.01 12 1 0.22 -0.38 0.01 -0.04 0.16 -0.06 0.03 -0.15 0.03 13 8 0.00 0.01 -0.00 -0.01 -0.01 0.02 0.00 0.01 -0.01 14 1 -0.02 -0.04 0.01 0.16 0.03 0.01 -0.07 -0.06 0.00 15 1 0.08 0.01 0.01 -0.09 -0.06 -0.07 0.09 0.02 0.03 16 1 0.03 -0.00 -0.00 -0.34 0.02 0.01 -0.21 0.06 0.01 17 1 -0.33 0.03 0.02 0.08 0.09 0.06 0.32 -0.04 -0.02 18 1 0.24 0.44 -0.04 -0.11 0.03 -0.02 -0.01 -0.02 -0.00 19 1 0.03 0.02 0.01 0.14 0.04 0.10 -0.20 -0.26 0.00 20 1 -0.02 0.09 0.00 0.15 -0.26 0.04 0.06 -0.15 0.01 21 1 0.12 -0.29 0.07 -0.06 -0.04 0.05 -0.14 0.35 -0.08 22 1 -0.32 0.01 0.02 -0.09 -0.10 -0.01 -0.01 0.06 -0.01 23 1 0.17 0.05 0.03 -0.20 0.10 0.08 0.32 -0.05 -0.04 28 29 30 A A A Frequencies -- 1182.1060 1186.0657 1242.1523 Red. masses -- 1.8333 1.9319 1.4847 Frc consts -- 1.5094 1.6012 1.3497 IR Inten -- 4.9120 3.5923 2.9710 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.11 0.03 -0.00 -0.05 0.01 -0.06 0.02 2 6 0.04 0.02 0.07 -0.01 0.03 0.08 -0.00 0.06 -0.06 3 6 -0.04 -0.02 -0.06 0.01 -0.02 -0.10 -0.02 -0.05 0.05 4 6 0.04 -0.02 0.02 -0.01 0.05 0.14 0.03 0.06 0.01 5 6 -0.05 0.07 -0.03 0.09 -0.07 -0.11 0.01 -0.06 0.06 6 6 0.09 0.08 0.11 -0.08 -0.02 0.07 0.01 0.09 -0.07 7 6 -0.06 -0.06 -0.03 0.03 0.03 -0.07 -0.01 -0.04 0.01 8 1 0.23 0.03 -0.03 0.16 -0.20 -0.04 0.02 0.10 -0.00 9 1 0.23 -0.02 0.07 -0.15 0.10 0.11 0.12 -0.06 -0.05 10 1 -0.23 0.19 0.13 0.04 -0.10 0.09 -0.06 0.10 -0.05 11 1 0.16 -0.11 0.12 -0.05 0.22 0.04 -0.04 0.25 -0.09 12 1 -0.00 -0.12 -0.02 0.06 -0.04 -0.12 0.02 -0.40 0.07 13 8 -0.00 -0.02 0.02 -0.02 0.01 0.02 -0.01 0.01 -0.00 14 1 0.10 0.07 0.00 0.13 -0.00 0.02 -0.04 -0.05 0.01 15 1 -0.13 -0.04 -0.04 -0.02 -0.05 -0.07 0.08 0.00 0.01 16 1 0.38 0.03 0.01 -0.30 0.31 0.09 -0.16 -0.03 0.03 17 1 -0.26 -0.06 -0.07 -0.17 -0.07 -0.11 -0.28 0.10 0.08 18 1 0.02 0.22 -0.07 -0.32 -0.08 -0.07 -0.07 -0.23 0.06 19 1 0.05 0.06 0.03 0.21 0.14 0.14 0.25 0.42 -0.06 20 1 -0.28 0.10 0.05 -0.06 -0.23 0.09 0.01 0.15 -0.06 21 1 0.18 -0.09 -0.14 0.09 -0.03 -0.10 0.19 -0.33 0.04 22 1 -0.32 -0.22 -0.08 0.32 -0.11 -0.03 -0.09 0.07 -0.01 23 1 0.03 0.04 0.08 -0.22 0.05 0.07 -0.14 -0.12 -0.10 31 32 33 A A A Frequencies -- 1280.4606 1289.4223 1327.6897 Red. masses -- 1.2503 1.3684 1.2817 Frc consts -- 1.2078 1.3404 1.3312 IR Inten -- 2.2593 2.0379 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.06 0.01 -0.00 -0.01 -0.05 0.00 -0.06 2 6 0.04 -0.01 -0.03 -0.01 0.02 0.08 0.02 0.02 0.00 3 6 -0.05 0.01 -0.05 -0.00 -0.02 -0.06 -0.01 0.01 0.03 4 6 0.05 -0.00 0.05 -0.01 -0.01 -0.01 0.04 0.00 -0.02 5 6 -0.01 0.02 -0.02 -0.02 0.01 0.08 0.02 -0.02 0.01 6 6 -0.00 -0.01 -0.03 -0.05 0.01 -0.09 -0.10 -0.04 0.02 7 6 0.01 0.01 0.04 0.01 -0.01 0.05 0.03 0.02 0.03 8 1 -0.11 0.04 0.03 -0.10 0.08 0.03 -0.10 -0.03 0.03 9 1 -0.01 -0.04 -0.06 0.01 -0.08 -0.12 -0.02 -0.03 -0.07 10 1 0.06 -0.02 -0.06 0.05 0.02 -0.12 0.10 -0.08 -0.04 11 1 0.13 -0.27 -0.01 0.28 0.15 -0.11 0.69 0.18 -0.00 12 1 -0.04 -0.21 -0.02 0.17 -0.28 0.12 -0.13 0.13 -0.02 13 8 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.00 0.01 0.00 14 1 0.04 0.01 0.01 -0.10 -0.03 -0.01 0.01 -0.01 0.00 15 1 -0.02 -0.02 -0.02 0.08 0.04 0.05 0.02 -0.00 -0.00 16 1 0.17 0.06 0.04 0.37 -0.04 -0.00 -0.19 -0.06 -0.01 17 1 -0.40 -0.05 -0.07 -0.10 -0.00 0.00 -0.13 0.02 0.01 18 1 -0.20 -0.17 -0.04 0.07 0.32 -0.08 0.09 0.00 0.03 19 1 0.09 0.19 -0.04 -0.03 -0.15 0.07 -0.05 -0.01 -0.03 20 1 0.25 -0.33 -0.01 -0.04 -0.22 0.09 -0.12 0.22 -0.02 21 1 -0.15 0.34 -0.07 0.01 0.06 -0.06 0.15 -0.18 -0.04 22 1 -0.10 0.10 0.04 0.46 -0.02 -0.01 0.04 -0.13 -0.04 23 1 0.40 -0.02 -0.03 -0.30 0.01 0.01 0.43 0.05 0.03 34 35 36 A A A Frequencies -- 1348.4577 1356.3286 1364.0969 Red. masses -- 1.2755 1.2283 1.3096 Frc consts -- 1.3665 1.3313 1.4357 IR Inten -- 3.2413 8.1026 0.6006 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.01 -0.05 0.00 -0.00 0.09 0.03 -0.01 2 6 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.03 -0.06 0.00 3 6 0.02 -0.01 0.01 -0.01 -0.04 -0.01 -0.07 -0.06 0.01 4 6 -0.07 -0.02 0.06 -0.04 0.03 0.01 0.04 0.01 -0.01 5 6 -0.03 0.07 -0.05 -0.04 -0.05 0.05 -0.01 0.00 0.01 6 6 -0.06 0.03 -0.00 0.03 -0.04 0.02 -0.03 -0.04 0.01 7 6 0.01 -0.00 0.03 -0.00 0.01 -0.02 0.02 0.00 -0.01 8 1 -0.04 0.00 0.03 -0.00 -0.03 -0.01 -0.06 -0.03 -0.01 9 1 0.04 -0.06 -0.09 -0.03 0.04 0.06 -0.06 0.01 0.01 10 1 0.05 -0.02 -0.07 -0.03 -0.01 0.08 -0.02 0.02 0.06 11 1 0.36 -0.27 0.02 -0.09 0.24 0.00 0.13 0.30 -0.02 12 1 0.42 -0.28 0.01 0.58 0.45 0.14 0.12 -0.06 0.03 13 8 0.00 -0.01 -0.00 -0.01 -0.01 -0.04 -0.00 0.00 -0.01 14 1 0.00 0.03 -0.01 -0.15 -0.04 -0.04 -0.01 -0.01 -0.00 15 1 -0.04 0.01 0.01 0.11 0.05 0.08 0.02 0.01 0.01 16 1 0.02 0.16 0.03 0.31 0.03 0.01 -0.27 -0.03 0.00 17 1 0.54 -0.08 -0.04 0.05 0.04 0.04 -0.02 0.02 0.00 18 1 -0.11 -0.23 0.03 -0.04 -0.03 -0.01 0.22 0.34 -0.03 19 1 0.13 0.13 0.05 0.19 0.25 0.02 0.09 0.23 -0.07 20 1 0.00 0.15 -0.03 0.02 0.01 -0.01 -0.01 0.02 -0.00 21 1 0.01 -0.04 -0.00 0.04 0.01 -0.04 -0.26 0.45 -0.04 22 1 -0.17 -0.04 -0.01 0.05 0.01 -0.00 -0.44 -0.02 0.00 23 1 -0.08 -0.00 -0.01 0.28 0.02 0.02 -0.23 0.05 0.04 37 38 39 A A A Frequencies -- 1375.0879 1377.7791 1391.2143 Red. masses -- 1.2821 1.3452 1.4296 Frc consts -- 1.4283 1.5045 1.6302 IR Inten -- 10.6898 2.4998 5.1884 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.01 -0.01 -0.05 0.03 -0.01 0.02 0.02 -0.01 2 6 -0.04 -0.01 -0.02 0.08 -0.12 0.01 0.01 -0.07 0.00 3 6 0.05 0.05 -0.03 -0.02 0.01 0.01 0.02 0.12 -0.01 4 6 -0.06 -0.01 -0.01 -0.04 0.00 -0.00 0.10 -0.03 0.03 5 6 0.03 -0.01 0.05 0.04 -0.01 0.01 -0.07 0.02 0.02 6 6 -0.04 -0.04 0.02 0.01 -0.00 -0.02 0.02 -0.01 -0.01 7 6 0.02 0.00 -0.02 0.00 0.01 0.00 0.01 -0.01 -0.00 8 1 -0.06 -0.03 -0.01 0.01 -0.00 0.00 -0.03 0.03 -0.01 9 1 -0.06 0.03 0.04 -0.02 -0.00 -0.01 -0.04 0.00 0.02 10 1 -0.03 0.02 0.09 0.02 -0.01 -0.03 -0.04 0.06 0.02 11 1 0.13 0.41 -0.02 -0.08 -0.02 -0.02 -0.02 0.10 -0.02 12 1 -0.31 -0.01 0.00 -0.29 -0.04 -0.04 0.47 -0.02 0.10 13 8 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 14 1 -0.02 -0.00 0.01 0.02 -0.00 0.01 -0.06 -0.00 -0.02 15 1 0.02 0.02 0.02 -0.01 -0.01 -0.02 0.05 0.02 0.04 16 1 0.51 0.06 -0.02 0.25 0.07 -0.01 -0.24 -0.01 0.02 17 1 -0.05 0.04 0.09 0.02 0.05 0.08 -0.41 -0.08 -0.10 18 1 -0.28 -0.28 0.01 -0.08 -0.18 0.02 -0.14 -0.40 0.03 19 1 -0.05 -0.11 0.00 0.14 0.28 -0.06 -0.23 -0.30 0.07 20 1 0.13 -0.03 -0.01 -0.32 0.55 -0.05 -0.14 0.25 -0.02 21 1 -0.02 -0.04 -0.01 -0.14 0.29 -0.05 -0.07 0.03 0.04 22 1 -0.44 -0.05 -0.00 0.35 -0.05 -0.00 0.01 -0.07 0.00 23 1 -0.10 0.01 -0.01 -0.12 0.04 0.01 -0.17 0.02 -0.01 40 41 42 A A A Frequencies -- 1414.0913 1425.4435 1484.1526 Red. masses -- 1.3903 1.3283 1.0777 Frc consts -- 1.6379 1.5902 1.3986 IR Inten -- 2.7865 3.6341 7.4787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.05 -0.02 -0.00 -0.00 -0.05 -0.03 2 6 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.03 0.01 -0.03 3 6 -0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.00 0.01 4 6 0.01 -0.02 -0.00 0.00 0.03 -0.00 -0.00 0.01 0.01 5 6 -0.03 0.08 0.00 0.02 -0.09 0.01 -0.00 0.01 -0.00 6 6 0.05 -0.09 -0.00 -0.04 0.07 0.00 0.01 -0.00 0.00 7 6 -0.09 0.08 0.01 -0.07 0.04 0.04 0.02 0.02 0.00 8 1 0.31 -0.36 0.05 0.37 -0.16 0.06 -0.17 -0.30 0.03 9 1 0.36 -0.06 -0.23 0.35 -0.09 -0.20 -0.04 -0.10 -0.25 10 1 0.17 -0.35 -0.07 0.21 -0.29 -0.25 -0.11 0.13 0.18 11 1 -0.17 0.42 -0.05 0.14 -0.28 0.03 -0.00 0.03 -0.00 12 1 0.01 -0.35 0.02 0.02 0.41 0.01 -0.00 -0.04 -0.00 13 8 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 14 1 0.02 0.04 0.00 -0.05 -0.04 -0.01 0.01 0.01 0.00 15 1 -0.03 0.00 0.00 0.06 0.01 0.01 -0.01 0.00 0.00 16 1 -0.05 0.07 -0.01 0.08 -0.10 0.01 0.02 -0.07 0.02 17 1 0.08 0.00 0.05 -0.17 0.00 -0.05 0.02 -0.04 -0.07 18 1 0.05 -0.02 0.00 -0.08 -0.00 -0.00 -0.14 0.02 0.01 19 1 -0.00 -0.02 0.03 -0.02 -0.01 -0.05 -0.03 0.01 -0.12 20 1 0.01 -0.00 -0.00 0.01 0.01 0.00 -0.35 -0.16 -0.03 21 1 0.01 -0.02 0.00 -0.06 0.07 0.00 -0.09 -0.04 0.37 22 1 0.04 -0.06 0.01 -0.16 0.12 -0.02 0.01 0.44 -0.10 23 1 0.17 -0.00 -0.04 -0.23 0.04 0.10 0.02 0.18 0.40 43 44 45 A A A Frequencies -- 1487.4438 1493.1057 1493.9557 Red. masses -- 1.0927 1.0663 1.0689 Frc consts -- 1.4243 1.4005 1.4056 IR Inten -- 8.0028 10.7873 11.3655 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.01 2 6 0.04 0.03 -0.04 0.02 0.00 -0.01 0.00 -0.00 0.01 3 6 -0.03 0.01 -0.03 0.02 -0.01 0.02 0.02 -0.01 0.02 4 6 -0.02 0.02 0.00 0.00 -0.00 0.01 -0.01 0.04 0.02 5 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.01 -0.01 0.00 6 6 -0.01 0.00 0.00 -0.01 -0.03 -0.01 -0.00 0.03 -0.02 7 6 -0.01 -0.00 -0.00 -0.03 -0.02 -0.02 0.01 0.02 -0.03 8 1 0.02 0.10 -0.01 0.08 0.50 -0.06 -0.37 -0.15 -0.01 9 1 0.06 0.04 0.10 0.17 0.21 0.49 0.34 0.02 0.01 10 1 0.05 -0.09 -0.02 0.16 -0.31 -0.09 -0.03 -0.22 0.46 11 1 0.04 -0.01 0.00 0.04 0.07 -0.02 0.01 -0.05 -0.01 12 1 -0.04 0.04 -0.01 0.03 -0.09 0.01 0.00 -0.00 0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 -0.10 0.02 -0.02 -0.02 0.01 0.02 -0.33 0.07 17 1 0.01 -0.03 -0.08 0.03 -0.02 -0.03 0.02 -0.13 -0.30 18 1 0.30 -0.20 -0.03 -0.24 0.11 0.02 -0.20 0.11 0.02 19 1 0.12 -0.00 0.34 -0.07 0.01 -0.25 -0.06 0.03 -0.21 20 1 -0.43 -0.29 -0.03 -0.14 -0.04 -0.01 0.02 0.04 0.01 21 1 -0.15 -0.02 0.49 -0.04 -0.01 0.14 0.02 0.00 -0.04 22 1 -0.06 -0.26 0.05 0.01 0.19 -0.04 0.04 -0.23 0.05 23 1 -0.00 -0.10 -0.24 0.04 0.09 0.18 -0.04 -0.10 -0.22 46 47 48 A A A Frequencies -- 1496.7244 1505.9495 1667.6945 Red. masses -- 1.0729 1.1028 1.0818 Frc consts -- 1.4161 1.4736 1.7727 IR Inten -- 22.7014 4.0897 170.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 -0.00 0.00 2 6 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 3 6 -0.03 0.02 -0.03 0.02 -0.02 0.02 -0.00 -0.00 0.00 4 6 0.01 -0.02 -0.02 0.02 -0.06 -0.03 0.00 0.00 0.00 5 6 -0.00 -0.01 0.00 -0.02 -0.02 -0.00 0.02 -0.01 -0.00 6 6 -0.01 0.02 -0.02 -0.00 0.03 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.01 -0.03 0.00 0.00 -0.00 0.00 0.00 0.00 8 1 -0.30 0.02 -0.02 -0.11 -0.08 0.01 -0.00 0.00 -0.00 9 1 0.33 0.07 0.14 0.10 -0.02 -0.05 0.00 0.00 0.00 10 1 0.01 -0.26 0.36 -0.02 -0.03 0.12 0.00 -0.00 -0.00 11 1 0.03 -0.08 -0.01 0.03 -0.11 0.01 -0.00 -0.01 -0.01 12 1 -0.02 0.01 -0.01 0.07 0.07 0.01 -0.05 -0.01 -0.01 13 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.05 -0.02 14 1 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.25 0.65 -0.15 15 1 0.00 -0.01 -0.01 0.01 0.00 0.00 0.16 0.32 0.60 16 1 -0.01 0.23 -0.05 -0.06 0.54 -0.10 -0.02 0.01 -0.00 17 1 -0.04 0.10 0.21 -0.08 0.21 0.49 -0.01 0.01 0.01 18 1 0.34 -0.18 -0.03 -0.23 0.17 0.01 0.01 0.00 -0.00 19 1 0.09 -0.04 0.36 -0.09 -0.01 -0.26 0.00 0.00 0.00 20 1 0.12 0.06 0.01 -0.17 -0.12 -0.01 -0.00 -0.00 0.00 21 1 0.02 0.01 -0.13 -0.05 -0.01 0.18 -0.00 0.00 -0.00 22 1 0.02 0.26 -0.05 -0.00 -0.21 0.04 0.01 0.00 0.00 23 1 -0.04 0.09 0.22 -0.03 -0.09 -0.20 -0.01 -0.00 -0.00 49 50 51 A A A Frequencies -- 3000.6914 3013.4723 3020.3894 Red. masses -- 1.0818 1.0705 1.0651 Frc consts -- 5.7389 5.7275 5.7250 IR Inten -- 6.2056 17.0133 47.9147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.02 -0.00 0.02 0.04 -0.00 -0.03 -0.04 2 6 -0.00 -0.00 0.00 0.02 0.00 -0.05 0.02 0.01 -0.03 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.00 0.02 4 6 0.00 0.00 0.01 -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 -0.01 -0.08 -0.00 0.00 0.01 -0.00 -0.00 -0.02 7 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.01 8 1 -0.00 -0.01 -0.08 0.00 0.01 0.07 -0.00 -0.01 -0.11 9 1 0.00 0.02 -0.01 0.00 0.03 -0.01 -0.00 -0.05 0.02 10 1 -0.02 -0.02 -0.01 -0.03 -0.02 -0.01 0.03 0.02 0.01 11 1 0.01 0.08 0.93 -0.00 -0.01 -0.11 0.00 0.02 0.26 12 1 0.01 -0.00 -0.05 -0.00 0.00 0.02 0.00 -0.00 -0.02 13 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.01 -0.09 0.00 0.00 0.02 -0.00 0.00 0.03 17 1 -0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 18 1 0.00 0.00 0.05 -0.01 -0.01 -0.22 -0.02 -0.02 -0.32 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.05 0.03 0.03 20 1 0.00 -0.00 -0.05 -0.03 0.05 0.73 -0.02 0.03 0.45 21 1 0.03 0.02 0.02 -0.15 -0.09 -0.07 -0.20 -0.13 -0.09 22 1 0.00 -0.05 -0.29 -0.00 -0.09 -0.57 0.00 0.09 0.63 23 1 -0.00 -0.03 0.02 0.00 -0.12 0.07 -0.00 0.31 -0.17 52 53 54 A A A Frequencies -- 3025.2969 3032.3307 3032.9147 Red. masses -- 1.0657 1.0600 1.0391 Frc consts -- 5.7466 5.7424 5.6318 IR Inten -- 31.8333 48.6743 32.5132 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 2 6 0.02 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 3 6 -0.02 0.01 -0.05 -0.02 0.01 -0.02 0.00 -0.00 0.00 4 6 -0.00 0.01 0.03 -0.00 -0.04 -0.04 0.00 0.01 0.01 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 -0.01 -0.00 -0.00 -0.00 7 6 -0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 -0.03 -0.03 8 1 0.00 -0.00 -0.03 -0.00 0.02 0.18 -0.00 0.06 0.67 9 1 -0.00 -0.03 0.01 0.01 0.13 -0.06 0.02 0.45 -0.21 10 1 0.02 0.01 0.01 -0.11 -0.06 -0.04 -0.38 -0.21 -0.14 11 1 0.00 -0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.05 12 1 -0.00 0.00 0.01 0.01 -0.00 -0.07 0.00 -0.00 0.00 13 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 1 -0.00 -0.06 -0.42 0.00 0.10 0.73 -0.00 -0.03 -0.22 17 1 -0.00 -0.10 0.06 0.01 0.36 -0.19 -0.00 -0.10 0.05 18 1 0.04 0.05 0.74 0.02 0.02 0.32 -0.00 -0.01 -0.07 19 1 0.22 -0.15 -0.10 0.20 -0.14 -0.09 -0.05 0.04 0.02 20 1 -0.01 0.02 0.25 -0.00 0.00 0.08 0.00 -0.00 -0.02 21 1 -0.23 -0.13 -0.09 -0.11 -0.06 -0.04 -0.01 -0.01 -0.00 22 1 -0.00 0.01 0.09 0.00 0.01 0.04 0.00 0.02 0.12 23 1 -0.00 0.07 -0.04 -0.00 0.04 -0.02 0.00 0.03 -0.02 55 56 57 A A A Frequencies -- 3066.1560 3071.1868 3079.0923 Red. masses -- 1.0950 1.0988 1.0970 Frc consts -- 6.0653 6.1066 6.1279 IR Inten -- 62.7889 43.3895 47.0495 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.00 0.00 -0.06 0.06 0.00 -0.01 0.01 2 6 -0.06 -0.04 -0.05 0.01 0.01 0.02 0.00 0.00 0.01 3 6 -0.01 0.01 -0.01 0.01 -0.01 -0.01 -0.06 0.04 0.05 4 6 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 -0.01 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 0.01 0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 8 1 -0.00 0.00 0.02 0.00 0.01 0.07 -0.00 0.00 0.02 9 1 -0.00 -0.00 0.00 -0.00 -0.06 0.03 -0.00 -0.01 0.00 10 1 -0.01 -0.00 -0.00 0.02 0.01 0.00 0.01 0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.01 -0.08 -0.00 -0.00 -0.01 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.00 -0.00 -0.01 13 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 16 1 0.00 -0.00 -0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 17 1 -0.00 0.05 -0.03 0.00 0.02 -0.01 -0.01 -0.22 0.11 18 1 0.01 0.01 0.13 0.00 0.00 0.02 -0.03 -0.01 -0.33 19 1 0.10 -0.07 -0.04 -0.12 0.08 0.05 0.70 -0.47 -0.28 20 1 -0.03 0.01 0.33 0.01 -0.01 -0.18 0.01 -0.01 -0.15 21 1 0.72 0.43 0.27 -0.12 -0.07 -0.04 -0.03 -0.02 -0.01 22 1 -0.00 0.01 0.05 -0.00 -0.07 -0.36 0.00 -0.01 -0.05 23 1 -0.00 0.23 -0.11 -0.01 0.79 -0.39 -0.00 0.09 -0.04 58 59 60 A A A Frequencies -- 3084.2652 3094.5843 3105.8829 Red. masses -- 1.1007 1.1007 1.1021 Frc consts -- 6.1691 6.2105 6.2639 IR Inten -- 25.9727 42.8457 30.3595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 -0.01 0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 4 6 -0.00 -0.06 0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.02 0.03 -0.08 -0.06 -0.07 -0.01 8 1 0.00 -0.00 -0.01 -0.01 0.08 0.67 -0.01 0.00 0.15 9 1 0.00 0.01 -0.00 -0.02 -0.60 0.25 0.01 0.49 -0.23 10 1 -0.01 -0.01 -0.00 0.26 0.15 0.07 0.70 0.36 0.24 11 1 -0.00 0.00 0.01 -0.00 0.01 0.10 0.00 0.00 0.02 12 1 -0.03 0.00 0.21 0.00 -0.00 -0.03 -0.00 -0.00 0.00 13 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 14 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 -0.07 -0.41 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 17 1 0.02 0.76 -0.38 0.00 0.02 -0.01 0.00 0.01 -0.00 18 1 -0.01 -0.01 -0.17 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.12 -0.08 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 20 1 0.00 -0.00 -0.05 -0.00 0.00 0.01 -0.00 0.00 0.00 21 1 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.00 -0.00 0.00 0.01 0.04 0.00 -0.00 0.00 23 1 0.00 -0.01 0.01 -0.00 -0.07 0.03 0.00 0.01 -0.01 61 62 63 A A A Frequencies -- 3122.0974 3647.1285 3719.1222 Red. masses -- 1.0891 1.0433 1.0876 Frc consts -- 6.2549 8.1763 8.8636 IR Inten -- 18.7534 228.8322 310.2043 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 -0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.01 -0.00 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 10 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 0.00 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 1 -0.14 0.01 0.96 0.00 0.00 0.01 0.00 -0.00 0.01 13 8 -0.00 -0.00 0.00 -0.01 -0.04 -0.02 0.01 0.03 -0.07 14 1 0.01 0.00 -0.01 0.01 0.13 0.72 -0.00 0.14 0.66 15 1 -0.01 -0.01 -0.00 0.10 0.56 -0.37 -0.09 -0.62 0.37 16 1 -0.00 0.02 0.14 -0.00 0.00 -0.00 0.00 -0.00 -0.00 17 1 -0.00 -0.14 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.00 18 1 0.01 0.00 0.05 -0.00 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 0.00 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 23 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 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 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 115.11229 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 692.787384 977.152524 1534.843641 X 0.999256 -0.038554 -0.000747 Y 0.038557 0.999250 0.003707 Z 0.000604 -0.003733 0.999993 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12502 0.08864 0.05643 Rotational constants (GHZ): 2.60504 1.84694 1.17585 Zero-point vibrational energy 563094.3 (Joules/Mol) 134.58277 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 161.23 262.14 275.34 310.08 383.95 (Kelvin) 460.04 487.38 495.54 588.55 628.41 691.34 783.20 985.26 1109.13 1137.81 1197.52 1240.10 1246.43 1321.48 1366.54 1408.19 1426.87 1440.06 1536.31 1543.39 1574.38 1604.22 1700.79 1706.48 1787.18 1842.30 1855.19 1910.25 1940.13 1951.45 1962.63 1978.44 1982.32 2001.65 2034.56 2050.90 2135.36 2140.10 2148.25 2149.47 2153.45 2166.73 2399.44 4317.33 4335.71 4345.67 4352.73 4362.85 4363.69 4411.51 4418.75 4430.13 4437.57 4452.42 4468.67 4492.00 5247.40 5350.99 Zero-point correction= 0.214471 (Hartree/Particle) Thermal correction to Energy= 0.223301 Thermal correction to Enthalpy= 0.224245 Thermal correction to Gibbs Free Energy= 0.181862 Sum of electronic and zero-point Energies= -350.715507 Sum of electronic and thermal Energies= -350.706677 Sum of electronic and thermal Enthalpies= -350.705733 Sum of electronic and thermal Free Energies= -350.748117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 140.124 34.903 89.204 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.138 Rotational 0.889 2.981 28.432 Vibrational 138.346 28.942 20.635 Vibration 1 0.607 1.939 3.233 Vibration 2 0.630 1.864 2.306 Vibration 3 0.634 1.852 2.215 Vibration 4 0.645 1.817 1.996 Vibration 5 0.672 1.734 1.616 Vibration 6 0.706 1.636 1.311 Vibration 7 0.719 1.598 1.218 Vibration 8 0.723 1.587 1.192 Vibration 9 0.773 1.451 0.930 Vibration 10 0.797 1.390 0.837 Vibration 11 0.837 1.293 0.709 Vibration 12 0.899 1.152 0.556 Q Log10(Q) Ln(Q) Total Bot 0.223614D-83 -83.650500 -192.612395 Total V=0 0.998520D+15 14.999357 34.537295 Vib (Bot) 0.126242D-96 -96.898796 -223.117722 Vib (Bot) 1 0.182693D+01 0.261721 0.602635 Vib (Bot) 2 0.110153D+01 0.041998 0.096703 Vib (Bot) 3 0.104531D+01 0.019245 0.044313 Vib (Bot) 4 0.919519D+00 -0.036439 -0.083905 Vib (Bot) 5 0.725369D+00 -0.139441 -0.321074 Vib (Bot) 6 0.588000D+00 -0.230623 -0.531029 Vib (Bot) 7 0.548589D+00 -0.260753 -0.600405 Vib (Bot) 8 0.537619D+00 -0.269525 -0.620605 Vib (Bot) 9 0.432813D+00 -0.363700 -0.837450 Vib (Bot) 10 0.396811D+00 -0.401416 -0.924295 Vib (Bot) 11 0.347914D+00 -0.458529 -1.055801 Vib (Bot) 12 0.289851D+00 -0.537825 -1.238388 Vib (V=0) 0.563717D+02 1.751061 4.031968 Vib (V=0) 1 0.239411D+01 0.379144 0.873012 Vib (V=0) 2 0.170970D+01 0.232920 0.536318 Vib (V=0) 3 0.165874D+01 0.219777 0.506056 Vib (V=0) 4 0.154667D+01 0.189397 0.436103 Vib (V=0) 5 0.138100D+01 0.140194 0.322808 Vib (V=0) 6 0.127184D+01 0.104434 0.240468 Vib (V=0) 7 0.124226D+01 0.094213 0.216933 Vib (V=0) 8 0.123419D+01 0.091382 0.210415 Vib (V=0) 9 0.116131D+01 0.064947 0.149546 Vib (V=0) 10 0.113833D+01 0.056266 0.129558 Vib (V=0) 11 0.110913D+01 0.044984 0.103579 Vib (V=0) 12 0.107794D+01 0.032594 0.075051 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.485441D+08 7.686136 17.697983 Rotational 0.364887D+06 5.562159 12.807344 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001236 -0.000009835 -0.000000602 2 6 -0.000004608 0.000008651 -0.000004462 3 6 -0.000011308 0.000007160 0.000010027 4 6 -0.000004690 0.000008418 0.000003775 5 6 -0.000006906 0.000001788 0.000003645 6 6 0.000014375 -0.000001345 -0.000007869 7 6 0.000010094 -0.000013569 -0.000001837 8 1 0.000016789 -0.000013658 0.000004012 9 1 0.000014417 -0.000016863 -0.000012126 10 1 0.000014402 -0.000014643 -0.000004455 11 1 0.000002010 -0.000004849 -0.000012278 12 1 0.000002625 -0.000003883 0.000012931 13 8 0.000000844 0.000014829 0.000004348 14 1 -0.000000278 -0.000005120 -0.000010501 15 1 0.000005034 -0.000003228 0.000007126 16 1 -0.000012061 0.000007494 -0.000003441 17 1 -0.000009240 0.000010491 0.000011378 18 1 -0.000005391 0.000009799 0.000013145 19 1 -0.000017232 0.000014814 0.000004981 20 1 -0.000010890 0.000006523 -0.000010462 21 1 -0.000007294 0.000006403 -0.000002456 22 1 0.000006219 -0.000003410 0.000004058 23 1 0.000004322 -0.000005969 -0.000008938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017232 RMS 0.000008985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009086 RMS 0.000001630 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 --- 0.00136 0.00221 0.00390 0.00445 0.00540 Eigenvalues --- 0.01447 0.01643 0.02299 0.03167 0.03320 Eigenvalues --- 0.03643 0.03818 0.03873 0.03886 0.04140 Eigenvalues --- 0.04407 0.04549 0.04606 0.04668 0.05001 Eigenvalues --- 0.05388 0.05778 0.05840 0.06485 0.07017 Eigenvalues --- 0.07082 0.07617 0.08051 0.08359 0.10086 Eigenvalues --- 0.10917 0.11253 0.12027 0.12296 0.13293 Eigenvalues --- 0.14069 0.15279 0.15921 0.18540 0.19464 Eigenvalues --- 0.21223 0.23414 0.24802 0.25158 0.26565 Eigenvalues --- 0.27459 0.28730 0.30083 0.32307 0.32415 Eigenvalues --- 0.32447 0.32617 0.32834 0.33196 0.33371 Eigenvalues --- 0.33520 0.33609 0.33733 0.33962 0.34390 Eigenvalues --- 0.34556 0.48672 0.48961 Angle between quadratic step and forces= 72.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89194 -0.00000 0.00000 -0.00001 -0.00001 2.89194 R2 2.92414 0.00000 0.00000 0.00003 0.00003 2.92417 R3 2.07082 -0.00000 0.00000 -0.00000 -0.00000 2.07082 R4 2.06387 0.00000 0.00000 -0.00000 -0.00000 2.06386 R5 2.89147 0.00000 0.00000 0.00000 0.00000 2.89147 R6 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R7 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R8 2.90976 0.00000 0.00000 0.00002 0.00002 2.90979 R9 2.06859 0.00000 0.00000 0.00000 0.00000 2.06860 R10 2.06264 -0.00000 0.00000 -0.00000 -0.00000 2.06264 R11 2.85578 0.00000 0.00000 0.00001 0.00001 2.85579 R12 2.06924 -0.00000 0.00000 -0.00001 -0.00001 2.06923 R13 2.06331 0.00000 0.00000 0.00000 0.00000 2.06331 R14 2.86505 -0.00000 0.00000 -0.00003 -0.00003 2.86502 R15 2.05802 0.00000 0.00000 0.00000 0.00000 2.05802 R16 2.96922 0.00001 0.00000 0.00006 0.00006 2.96928 R17 2.89223 -0.00000 0.00000 -0.00001 -0.00001 2.89223 R18 2.07259 -0.00000 0.00000 -0.00000 -0.00000 2.07259 R19 2.06565 -0.00000 0.00000 -0.00000 -0.00000 2.06565 R20 2.06232 0.00000 0.00000 0.00000 0.00000 2.06232 R21 2.06101 -0.00000 0.00000 -0.00000 -0.00000 2.06101 R22 1.84492 -0.00001 0.00000 -0.00002 -0.00002 1.84490 R23 1.84379 0.00000 0.00000 0.00000 0.00000 1.84379 A1 1.97210 0.00000 0.00000 -0.00001 -0.00001 1.97209 A2 1.91491 0.00000 0.00000 0.00001 0.00001 1.91492 A3 1.93178 -0.00000 0.00000 0.00000 0.00000 1.93178 A4 1.89974 -0.00000 0.00000 -0.00001 -0.00001 1.89973 A5 1.88127 -0.00000 0.00000 -0.00001 -0.00001 1.88127 A6 1.86027 0.00000 0.00000 0.00001 0.00001 1.86028 A7 1.94065 0.00000 0.00000 0.00001 0.00001 1.94066 A8 1.91305 -0.00000 0.00000 -0.00000 -0.00000 1.91305 A9 1.91489 -0.00000 0.00000 -0.00001 -0.00001 1.91488 A10 1.91129 0.00000 0.00000 0.00001 0.00001 1.91129 A11 1.91914 -0.00000 0.00000 -0.00000 -0.00000 1.91914 A12 1.86322 0.00000 0.00000 -0.00000 -0.00000 1.86321 A13 1.93768 -0.00000 0.00000 -0.00001 -0.00001 1.93767 A14 1.91726 0.00000 0.00000 0.00001 0.00001 1.91727 A15 1.93841 0.00000 0.00000 -0.00001 -0.00001 1.93840 A16 1.90924 -0.00000 0.00000 -0.00001 -0.00001 1.90923 A17 1.89566 0.00000 0.00000 0.00001 0.00001 1.89567 A18 1.86389 -0.00000 0.00000 0.00000 0.00000 1.86390 A19 1.90315 0.00000 0.00000 -0.00001 -0.00001 1.90314 A20 1.90738 -0.00000 0.00000 -0.00001 -0.00001 1.90737 A21 1.92866 -0.00000 0.00000 -0.00001 -0.00001 1.92864 A22 1.91228 -0.00000 0.00000 0.00001 0.00001 1.91229 A23 1.92710 0.00000 0.00000 0.00001 0.00001 1.92711 A24 1.88512 0.00000 0.00000 0.00001 0.00001 1.88513 A25 2.01497 0.00000 0.00000 0.00003 0.00003 2.01499 A26 1.96841 -0.00000 0.00000 -0.00003 -0.00003 1.96838 A27 1.90071 0.00000 0.00000 0.00002 0.00002 1.90073 A28 1.94995 -0.00000 0.00000 -0.00002 -0.00002 1.94993 A29 1.86250 -0.00000 0.00000 0.00001 0.00001 1.86251 A30 1.74312 0.00000 0.00000 -0.00001 -0.00001 1.74312 A31 1.86856 -0.00000 0.00000 -0.00002 -0.00002 1.86854 A32 1.94671 -0.00000 0.00000 -0.00001 -0.00001 1.94670 A33 1.87512 0.00000 0.00000 -0.00001 -0.00001 1.87511 A34 1.97751 0.00000 0.00000 0.00002 0.00002 1.97753 A35 1.88497 -0.00000 0.00000 0.00001 0.00001 1.88498 A36 1.90720 -0.00000 0.00000 0.00000 0.00000 1.90720 A37 1.93606 -0.00000 0.00000 -0.00000 -0.00000 1.93606 A38 1.91535 0.00000 0.00000 0.00002 0.00002 1.91537 A39 1.95600 -0.00000 0.00000 -0.00001 -0.00001 1.95599 A40 1.88388 -0.00000 0.00000 -0.00000 -0.00000 1.88388 A41 1.88866 0.00000 0.00000 -0.00001 -0.00001 1.88865 A42 1.88163 -0.00000 0.00000 -0.00000 -0.00000 1.88163 A43 1.96084 0.00000 0.00000 0.00005 0.00005 1.96089 A44 1.96033 -0.00000 0.00000 -0.00001 -0.00001 1.96032 A45 1.88414 0.00000 0.00000 0.00005 0.00005 1.88419 D1 -0.97124 -0.00000 0.00000 -0.00002 -0.00002 -0.97126 D2 1.14447 0.00000 0.00000 -0.00000 -0.00000 1.14447 D3 -3.09807 -0.00000 0.00000 -0.00002 -0.00002 -3.09809 D4 1.15208 -0.00000 0.00000 -0.00002 -0.00002 1.15206 D5 -3.01539 0.00000 0.00000 -0.00001 -0.00001 -3.01539 D6 -0.97475 -0.00000 0.00000 -0.00002 -0.00002 -0.97477 D7 -3.08298 -0.00000 0.00000 -0.00000 -0.00000 -3.08298 D8 -0.96726 0.00000 0.00000 0.00001 0.00001 -0.96725 D9 1.07338 0.00000 0.00000 0.00000 0.00000 1.07338 D10 0.94353 -0.00000 0.00000 0.00001 0.00001 0.94354 D11 3.11596 0.00000 0.00000 0.00002 0.00002 3.11597 D12 -1.07753 0.00000 0.00000 0.00001 0.00001 -1.07752 D13 -1.18832 -0.00000 0.00000 0.00000 0.00000 -1.18831 D14 0.98411 0.00000 0.00000 0.00001 0.00001 0.98412 D15 3.07380 -0.00000 0.00000 0.00000 0.00000 3.07381 D16 3.08369 -0.00000 0.00000 -0.00000 -0.00000 3.08369 D17 -1.02707 0.00000 0.00000 0.00001 0.00001 -1.02707 D18 1.06262 -0.00000 0.00000 0.00000 0.00000 1.06262 D19 0.95999 0.00000 0.00000 0.00000 0.00000 0.95999 D20 -1.15403 0.00000 0.00000 0.00001 0.00001 -1.15402 D21 3.07111 0.00000 0.00000 0.00000 0.00000 3.07111 D22 -1.15676 -0.00000 0.00000 -0.00001 -0.00001 -1.15677 D23 3.01241 0.00000 0.00000 -0.00000 -0.00000 3.01240 D24 0.95436 0.00000 0.00000 -0.00001 -0.00001 0.95435 D25 3.08435 -0.00000 0.00000 -0.00001 -0.00001 3.08434 D26 0.97033 0.00000 0.00000 0.00000 0.00000 0.97033 D27 -1.08772 0.00000 0.00000 -0.00001 -0.00001 -1.08773 D28 -0.95730 0.00000 0.00000 0.00003 0.00003 -0.95728 D29 1.13259 0.00000 0.00000 0.00003 0.00003 1.13262 D30 -3.07852 0.00000 0.00000 0.00003 0.00003 -3.07848 D31 1.16143 0.00000 0.00000 0.00003 0.00003 1.16146 D32 -3.03187 0.00000 0.00000 0.00003 0.00003 -3.03183 D33 -0.95979 -0.00000 0.00000 0.00004 0.00004 -0.95975 D34 -3.09342 0.00000 0.00000 0.00003 0.00003 -3.09338 D35 -1.00353 0.00000 0.00000 0.00004 0.00004 -1.00349 D36 1.06856 0.00000 0.00000 0.00004 0.00004 1.06860 D37 1.01587 -0.00000 0.00000 0.00000 0.00000 1.01588 D38 -1.25524 0.00000 0.00000 0.00003 0.00003 -1.25520 D39 3.10981 -0.00000 0.00000 0.00005 0.00005 3.10985 D40 -1.07098 0.00000 0.00000 0.00001 0.00001 -1.07097 D41 2.94109 0.00000 0.00000 0.00004 0.00004 2.94114 D42 1.02295 0.00000 0.00000 0.00005 0.00005 1.02301 D43 3.13803 -0.00000 0.00000 -0.00002 -0.00002 3.13802 D44 0.86692 0.00000 0.00000 0.00002 0.00002 0.86694 D45 -1.05122 -0.00000 0.00000 0.00003 0.00003 -1.05119 D46 -0.98970 0.00000 0.00000 -0.00002 -0.00002 -0.98972 D47 3.13995 0.00000 0.00000 -0.00000 -0.00000 3.13995 D48 1.02480 0.00000 0.00000 -0.00003 -0.00003 1.02477 D49 1.29029 -0.00000 0.00000 -0.00005 -0.00005 1.29024 D50 -0.86324 -0.00000 0.00000 -0.00004 -0.00004 -0.86328 D51 -2.97839 -0.00000 0.00000 -0.00007 -0.00007 -2.97846 D52 -3.10442 -0.00000 0.00000 -0.00007 -0.00007 -3.10448 D53 1.02523 -0.00000 0.00000 -0.00005 -0.00005 1.02518 D54 -1.08991 -0.00000 0.00000 -0.00008 -0.00008 -1.08999 D55 -0.96884 -0.00000 0.00000 -0.00025 -0.00025 -0.96909 D56 1.15941 0.00000 0.00000 -0.00015 -0.00015 1.15926 D57 1.21708 -0.00000 0.00000 -0.00020 -0.00020 1.21688 D58 -2.93785 0.00000 0.00000 -0.00010 -0.00010 -2.93795 D59 -3.03465 -0.00000 0.00000 -0.00022 -0.00022 -3.03487 D60 -0.90641 0.00000 0.00000 -0.00012 -0.00012 -0.90653 D61 -1.07861 -0.00000 0.00000 -0.00010 -0.00010 -1.07871 D62 1.00151 -0.00000 0.00000 -0.00009 -0.00009 1.00141 D63 3.09146 0.00000 0.00000 -0.00009 -0.00009 3.09138 D64 1.03135 -0.00000 0.00000 -0.00012 -0.00012 1.03123 D65 3.11147 -0.00000 0.00000 -0.00011 -0.00011 3.11136 D66 -1.08176 0.00000 0.00000 -0.00011 -0.00011 -1.08187 D67 3.13394 -0.00000 0.00000 -0.00009 -0.00009 3.13385 D68 -1.06913 0.00000 0.00000 -0.00008 -0.00008 -1.06921 D69 1.02082 0.00000 0.00000 -0.00007 -0.00007 1.02075 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000456 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.723609D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5304 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5474 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,23) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5301 -DE/DX = 0.0 ! ! R6 R(2,20) 1.0953 -DE/DX = 0.0 ! ! R7 R(2,21) 1.0926 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5398 -DE/DX = 0.0 ! ! R9 R(3,18) 1.0947 -DE/DX = 0.0 ! ! R10 R(3,19) 1.0915 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5112 -DE/DX = 0.0 ! ! R12 R(4,16) 1.095 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0919 -DE/DX = 0.0 ! ! R14 R(5,6) 1.5161 -DE/DX = 0.0 ! ! R15 R(5,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(5,13) 1.5712 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5305 -DE/DX = 0.0 ! ! R18 R(6,11) 1.0968 -DE/DX = 0.0 ! ! R19 R(7,8) 1.0931 -DE/DX = 0.0 ! ! R20 R(7,9) 1.0913 -DE/DX = 0.0 ! ! R21 R(7,10) 1.0906 -DE/DX = 0.0 ! ! R22 R(13,14) 0.9763 -DE/DX = 0.0 ! ! R23 R(13,15) 0.9757 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.9928 -DE/DX = 0.0 ! ! A2 A(2,1,22) 109.716 -DE/DX = 0.0 ! ! A3 A(2,1,23) 110.6831 -DE/DX = 0.0 ! ! A4 A(6,1,22) 108.8472 -DE/DX = 0.0 ! ! A5 A(6,1,23) 107.789 -DE/DX = 0.0 ! ! A6 A(22,1,23) 106.5856 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.191 -DE/DX = 0.0 ! ! A8 A(1,2,20) 109.6099 -DE/DX = 0.0 ! ! A9 A(1,2,21) 109.7151 -DE/DX = 0.0 ! ! A10 A(3,2,20) 109.5086 -DE/DX = 0.0 ! ! A11 A(3,2,21) 109.9586 -DE/DX = 0.0 ! ! A12 A(20,2,21) 106.7545 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.0208 -DE/DX = 0.0 ! ! A14 A(2,3,18) 109.851 -DE/DX = 0.0 ! ! A15 A(2,3,19) 111.0625 -DE/DX = 0.0 ! ! A16 A(4,3,18) 109.3915 -DE/DX = 0.0 ! ! A17 A(4,3,19) 108.6134 -DE/DX = 0.0 ! ! A18 A(18,3,19) 106.7933 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.0422 -DE/DX = 0.0 ! ! A20 A(3,4,16) 109.2846 -DE/DX = 0.0 ! ! A21 A(3,4,17) 110.504 -DE/DX = 0.0 ! ! A22 A(5,4,16) 109.5653 -DE/DX = 0.0 ! ! A23 A(5,4,17) 110.4149 -DE/DX = 0.0 ! ! A24 A(16,4,17) 108.0094 -DE/DX = 0.0 ! ! A25 A(4,5,6) 115.4492 -DE/DX = 0.0 ! ! A26 A(4,5,12) 112.7817 -DE/DX = 0.0 ! ! A27 A(4,5,13) 108.9027 -DE/DX = 0.0 ! ! A28 A(6,5,12) 111.7239 -DE/DX = 0.0 ! ! A29 A(6,5,13) 106.7134 -DE/DX = 0.0 ! ! A30 A(12,5,13) 99.8737 -DE/DX = 0.0 ! ! A31 A(1,6,5) 107.0604 -DE/DX = 0.0 ! ! A32 A(1,6,7) 111.5384 -DE/DX = 0.0 ! ! A33 A(1,6,11) 107.4364 -DE/DX = 0.0 ! ! A34 A(5,6,7) 113.3027 -DE/DX = 0.0 ! ! A35 A(5,6,11) 108.0006 -DE/DX = 0.0 ! ! A36 A(7,6,11) 109.2743 -DE/DX = 0.0 ! ! A37 A(6,7,8) 110.9282 -DE/DX = 0.0 ! ! A38 A(6,7,9) 109.7416 -DE/DX = 0.0 ! ! A39 A(6,7,10) 112.0704 -DE/DX = 0.0 ! ! A40 A(8,7,9) 107.9385 -DE/DX = 0.0 ! ! A41 A(8,7,10) 108.212 -DE/DX = 0.0 ! ! A42 A(9,7,10) 107.8093 -DE/DX = 0.0 ! ! A43 A(5,13,14) 112.348 -DE/DX = 0.0 ! ! A44 A(5,13,15) 112.3187 -DE/DX = 0.0 ! ! A45 A(14,13,15) 107.9532 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -55.6481 -DE/DX = 0.0 ! ! D2 D(6,1,2,20) 65.5734 -DE/DX = 0.0 ! ! D3 D(6,1,2,21) -177.5065 -DE/DX = 0.0 ! ! D4 D(22,1,2,3) 66.0096 -DE/DX = 0.0 ! ! D5 D(22,1,2,20) -172.7689 -DE/DX = 0.0 ! ! D6 D(22,1,2,21) -55.8488 -DE/DX = 0.0 ! ! D7 D(23,1,2,3) -176.6415 -DE/DX = 0.0 ! ! D8 D(23,1,2,20) -55.42 -DE/DX = 0.0 ! ! D9 D(23,1,2,21) 61.5001 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 54.0603 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 178.5311 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -61.7381 -DE/DX = 0.0 ! ! D13 D(22,1,6,5) -68.0856 -DE/DX = 0.0 ! ! D14 D(22,1,6,7) 56.3852 -DE/DX = 0.0 ! ! D15 D(22,1,6,11) 176.116 -DE/DX = 0.0 ! ! D16 D(23,1,6,5) 176.6822 -DE/DX = 0.0 ! ! D17 D(23,1,6,7) -58.847 -DE/DX = 0.0 ! ! D18 D(23,1,6,11) 60.8838 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 55.0034 -DE/DX = 0.0 ! ! D20 D(1,2,3,18) -66.121 -DE/DX = 0.0 ! ! D21 D(1,2,3,19) 175.9614 -DE/DX = 0.0 ! ! D22 D(20,2,3,4) -66.2774 -DE/DX = 0.0 ! ! D23 D(20,2,3,18) 172.5982 -DE/DX = 0.0 ! ! D24 D(20,2,3,19) 54.6806 -DE/DX = 0.0 ! ! D25 D(21,2,3,4) 176.7201 -DE/DX = 0.0 ! ! D26 D(21,2,3,18) 55.5957 -DE/DX = 0.0 ! ! D27 D(21,2,3,19) -62.3219 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -54.8495 -DE/DX = 0.0 ! ! D29 D(2,3,4,16) 64.8924 -DE/DX = 0.0 ! ! D30 D(2,3,4,17) -176.386 -DE/DX = 0.0 ! ! D31 D(18,3,4,5) 66.5448 -DE/DX = 0.0 ! ! D32 D(18,3,4,16) -173.7133 -DE/DX = 0.0 ! ! D33 D(18,3,4,17) -54.9917 -DE/DX = 0.0 ! ! D34 D(19,3,4,5) -177.2397 -DE/DX = 0.0 ! ! D35 D(19,3,4,16) -57.4978 -DE/DX = 0.0 ! ! D36 D(19,3,4,17) 61.2238 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 58.2053 -DE/DX = 0.0 ! ! D38 D(3,4,5,12) -71.9197 -DE/DX = 0.0 ! ! D39 D(3,4,5,13) 178.1789 -DE/DX = 0.0 ! ! D40 D(16,4,5,6) -61.3627 -DE/DX = 0.0 ! ! D41 D(16,4,5,12) 168.5123 -DE/DX = 0.0 ! ! D42 D(16,4,5,13) 58.6109 -DE/DX = 0.0 ! ! D43 D(17,4,5,6) 179.7959 -DE/DX = 0.0 ! ! D44 D(17,4,5,12) 49.6709 -DE/DX = 0.0 ! ! D45 D(17,4,5,13) -60.2305 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -56.7056 -DE/DX = 0.0 ! ! D47 D(4,5,6,7) 179.9057 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) 58.7167 -DE/DX = 0.0 ! ! D49 D(12,5,6,1) 73.9284 -DE/DX = 0.0 ! ! D50 D(12,5,6,7) -49.4603 -DE/DX = 0.0 ! ! D51 D(12,5,6,11) -170.6493 -DE/DX = 0.0 ! ! D52 D(13,5,6,1) -177.8699 -DE/DX = 0.0 ! ! D53 D(13,5,6,7) 58.7415 -DE/DX = 0.0 ! ! D54 D(13,5,6,11) -62.4475 -DE/DX = 0.0 ! ! D55 D(4,5,13,14) -55.5103 -DE/DX = 0.0 ! ! D56 D(4,5,13,15) 66.4293 -DE/DX = 0.0 ! ! D57 D(6,5,13,14) 69.7337 -DE/DX = 0.0 ! ! D58 D(6,5,13,15) -168.3267 -DE/DX = 0.0 ! ! D59 D(12,5,13,14) -173.8728 -DE/DX = 0.0 ! ! D60 D(12,5,13,15) -51.9332 -DE/DX = 0.0 ! ! D61 D(1,6,7,8) -61.7997 -DE/DX = 0.0 ! ! D62 D(1,6,7,9) 57.3822 -DE/DX = 0.0 ! ! D63 D(1,6,7,10) 177.1278 -DE/DX = 0.0 ! ! D64 D(5,6,7,8) 59.0922 -DE/DX = 0.0 ! ! D65 D(5,6,7,9) 178.274 -DE/DX = 0.0 ! ! D66 D(5,6,7,10) -61.9804 -DE/DX = 0.0 ! ! D67 D(11,6,7,8) 179.5614 -DE/DX = 0.0 ! ! D68 D(11,6,7,9) -61.2568 -DE/DX = 0.0 ! ! D69 D(11,6,7,10) 58.4888 -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 0.303223D+01 0.770717D+01 0.257083D+02 x 0.235442D+01 0.598434D+01 0.199616D+02 y 0.190271D+01 0.483620D+01 0.161318D+02 z -0.175638D+00 -0.446426D+00 -0.148912D+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 0.108465D+03 0.160728D+02 0.178834D+02 aniso 0.156191D+02 0.231452D+01 0.257525D+01 xx 0.108544D+03 0.160845D+02 0.178964D+02 yx 0.687113D+01 0.101820D+01 0.113290D+01 yy 0.104619D+03 0.155030D+02 0.172494D+02 zx 0.184250D+00 0.273031D-01 0.303788D-01 zy -0.442491D+01 -0.655704D+00 -0.729570D+00 zz 0.112232D+03 0.166310D+02 0.185045D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00048067 -0.01402515 -0.03479001 6 -2.25137518 -1.82189756 -0.20334239 6 -2.09855163 -3.87354248 1.82840258 6 -1.85801499 -2.70043063 4.48032273 6 0.37937175 -0.92606096 4.51480379 6 0.28741984 1.20845606 2.60590375 6 2.59396410 2.94939179 2.72427230 1 4.33526783 1.89120464 2.38515859 1 2.44270549 4.40581679 1.27199475 1 2.75886758 3.89339436 4.54894635 1 -1.42593655 2.31732901 2.96706871 1 2.18272095 -1.91640453 4.46383417 8 0.56627575 0.33430769 7.19674757 1 -0.99557070 1.18882112 7.68065221 1 0.97914150 -0.88540390 8.51636996 1 -3.58410673 -1.64776042 4.92105542 1 -1.62896752 -4.17528483 5.90495762 1 -0.47068999 -5.09825795 1.46892556 1 -3.77142047 -5.07962144 1.79129478 1 -4.01380859 -0.75945276 0.01838171 1 -2.31023789 -2.68815730 -2.07667542 1 1.74545043 -1.02719472 -0.49688072 1 -0.18232620 1.50735863 -1.41749183 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.303223D+01 0.770717D+01 0.257083D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.303223D+01 0.770717D+01 0.257083D+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 0.108465D+03 0.160728D+02 0.178834D+02 aniso 0.156191D+02 0.231452D+01 0.257525D+01 xx 0.103502D+03 0.153374D+02 0.170651D+02 yx 0.685223D+01 0.101540D+01 0.112978D+01 yy 0.107881D+03 0.159864D+02 0.177872D+02 zx 0.214097D+01 0.317259D+00 0.352999D+00 zy 0.138340D+01 0.204999D+00 0.228092D+00 zz 0.114011D+03 0.168948D+02 0.187979D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C7H15O1(1+)\BESSELMAN\2 9-Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -311+G(2d,p) Freq\\C7H15O(+1) trans (1S,2S) protonated 2-methylcyclohe xanol\\1,1\C,-0.0105479134,-0.0157404551,0.005921003\C,-0.013867595,-0 .012511097,1.5362647254\C,1.41156401,-0.0115973297,2.0924548243\C,2.22 59718803,1.1644790743,1.5227970957\C,2.1807989527,1.110108474,0.013237 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IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 2 hours 27 minutes 31.0 seconds. Elapsed time: 0 days 0 hours 12 minutes 19.1 seconds. File lengths (MBytes): RWF= 218 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 11:17:22 2021.