Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/557314/Gau-8913.inp" -scrdir="/scratch/webmo-13362/557314/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 8914. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connecti vity ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C7H13(+1) 4-methylcyclohexylium ------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 H 6 B7 1 A6 2 D5 0 H 5 B8 6 A7 1 D6 0 C 5 B9 6 A8 1 D7 0 H 10 B10 5 A9 6 D8 0 H 10 B11 5 A10 6 D9 0 H 10 B12 5 A11 6 D10 0 H 4 B13 3 A12 2 D11 0 H 4 B14 3 A13 2 D12 0 H 3 B15 2 A14 1 D13 0 H 3 B16 2 A15 1 D14 0 H 2 B17 1 A16 6 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54454 B2 1.54454 B3 1.53436 B4 1.54036 B5 1.53436 B6 1.11626 B7 1.11585 B8 1.11802 B9 1.53805 B10 1.11438 B11 1.11438 B12 1.11404 B13 1.11585 B14 1.11626 B15 1.11487 B16 1.11548 B17 1.09216 B18 1.11487 B19 1.11548 A1 118.40593 A2 109.73663 A3 111.83766 A4 109.73663 A5 109.1695 A6 109.31236 A7 108.47762 A8 110.59329 A9 111.22465 A10 111.22465 A11 111.22813 A12 109.31236 A13 109.1695 A14 108.26883 A15 109.98806 A16 120.78553 A17 108.26883 A18 109.98806 D1 46.93524 D2 -51.39727 D3 -46.93524 D4 173.36175 D5 -69.87165 D6 59.26605 D7 177.46201 D8 -178.31441 D9 -58.73287 D10 61.47636 D11 69.87165 D12 -173.36175 D13 -73.41762 D14 168.8698 D15 134.79606 D16 73.41762 D17 -168.8698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5445 estimate D2E/DX2 ! ! R2 R(1,6) 1.5344 estimate D2E/DX2 ! ! R3 R(1,19) 1.1149 estimate D2E/DX2 ! ! R4 R(1,20) 1.1155 estimate D2E/DX2 ! ! R5 R(2,3) 1.5445 estimate D2E/DX2 ! ! R6 R(2,18) 1.0922 estimate D2E/DX2 ! ! R7 R(3,4) 1.5344 estimate D2E/DX2 ! ! R8 R(3,16) 1.1149 estimate D2E/DX2 ! ! R9 R(3,17) 1.1155 estimate D2E/DX2 ! ! R10 R(4,5) 1.5404 estimate D2E/DX2 ! ! R11 R(4,14) 1.1158 estimate D2E/DX2 ! ! R12 R(4,15) 1.1163 estimate D2E/DX2 ! ! R13 R(5,6) 1.5404 estimate D2E/DX2 ! ! R14 R(5,9) 1.118 estimate D2E/DX2 ! ! R15 R(5,10) 1.538 estimate D2E/DX2 ! ! R16 R(6,7) 1.1163 estimate D2E/DX2 ! ! R17 R(6,8) 1.1158 estimate D2E/DX2 ! ! R18 R(10,11) 1.1144 estimate D2E/DX2 ! ! R19 R(10,12) 1.1144 estimate D2E/DX2 ! ! R20 R(10,13) 1.114 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.7366 estimate D2E/DX2 ! ! A2 A(2,1,19) 108.2688 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.9881 estimate D2E/DX2 ! ! A4 A(6,1,19) 110.2309 estimate D2E/DX2 ! ! A5 A(6,1,20) 110.6375 estimate D2E/DX2 ! ! A6 A(19,1,20) 107.9293 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4059 estimate D2E/DX2 ! ! A8 A(1,2,18) 120.7855 estimate D2E/DX2 ! ! A9 A(3,2,18) 120.7855 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.7366 estimate D2E/DX2 ! ! A11 A(2,3,16) 108.2688 estimate D2E/DX2 ! ! A12 A(2,3,17) 109.9881 estimate D2E/DX2 ! ! A13 A(4,3,16) 110.2309 estimate D2E/DX2 ! ! A14 A(4,3,17) 110.6375 estimate D2E/DX2 ! ! A15 A(16,3,17) 107.9293 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.8377 estimate D2E/DX2 ! ! A17 A(3,4,14) 109.3124 estimate D2E/DX2 ! ! A18 A(3,4,15) 109.1695 estimate D2E/DX2 ! ! A19 A(5,4,14) 109.3706 estimate D2E/DX2 ! ! A20 A(5,4,15) 109.9996 estimate D2E/DX2 ! ! A21 A(14,4,15) 107.0288 estimate D2E/DX2 ! ! A22 A(4,5,6) 110.667 estimate D2E/DX2 ! ! A23 A(4,5,9) 108.4776 estimate D2E/DX2 ! ! A24 A(4,5,10) 110.5933 estimate D2E/DX2 ! ! A25 A(6,5,9) 108.4776 estimate D2E/DX2 ! ! A26 A(6,5,10) 110.5933 estimate D2E/DX2 ! ! A27 A(9,5,10) 107.9399 estimate D2E/DX2 ! ! A28 A(1,6,5) 111.8377 estimate D2E/DX2 ! ! A29 A(1,6,7) 109.1695 estimate D2E/DX2 ! ! A30 A(1,6,8) 109.3124 estimate D2E/DX2 ! ! A31 A(5,6,7) 109.9996 estimate D2E/DX2 ! ! A32 A(5,6,8) 109.3706 estimate D2E/DX2 ! ! A33 A(7,6,8) 107.0288 estimate D2E/DX2 ! ! A34 A(5,10,11) 111.2247 estimate D2E/DX2 ! ! A35 A(5,10,12) 111.2247 estimate D2E/DX2 ! ! A36 A(5,10,13) 111.2281 estimate D2E/DX2 ! ! A37 A(11,10,12) 107.3314 estimate D2E/DX2 ! ! A38 A(11,10,13) 107.8256 estimate D2E/DX2 ! ! A39 A(12,10,13) 107.8256 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -46.9352 estimate D2E/DX2 ! ! D2 D(6,1,2,18) 134.7961 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 73.4176 estimate D2E/DX2 ! ! D4 D(19,1,2,18) -104.8511 estimate D2E/DX2 ! ! D5 D(20,1,2,3) -168.8698 estimate D2E/DX2 ! ! D6 D(20,1,2,18) 12.8615 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 51.3973 estimate D2E/DX2 ! ! D8 D(2,1,6,7) 173.3617 estimate D2E/DX2 ! ! D9 D(2,1,6,8) -69.8716 estimate D2E/DX2 ! ! D10 D(19,1,6,5) -67.7568 estimate D2E/DX2 ! ! D11 D(19,1,6,7) 54.2076 estimate D2E/DX2 ! ! D12 D(19,1,6,8) 170.9742 estimate D2E/DX2 ! ! D13 D(20,1,6,5) 172.9432 estimate D2E/DX2 ! ! D14 D(20,1,6,7) -65.0923 estimate D2E/DX2 ! ! D15 D(20,1,6,8) 51.6743 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 46.9352 estimate D2E/DX2 ! ! D17 D(1,2,3,16) -73.4176 estimate D2E/DX2 ! ! D18 D(1,2,3,17) 168.8698 estimate D2E/DX2 ! ! D19 D(18,2,3,4) -134.7961 estimate D2E/DX2 ! ! D20 D(18,2,3,16) 104.8511 estimate D2E/DX2 ! ! D21 D(18,2,3,17) -12.8615 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -51.3973 estimate D2E/DX2 ! ! D23 D(2,3,4,14) 69.8716 estimate D2E/DX2 ! ! D24 D(2,3,4,15) -173.3617 estimate D2E/DX2 ! ! D25 D(16,3,4,5) 67.7568 estimate D2E/DX2 ! ! D26 D(16,3,4,14) -170.9742 estimate D2E/DX2 ! ! D27 D(16,3,4,15) -54.2076 estimate D2E/DX2 ! ! D28 D(17,3,4,5) -172.9432 estimate D2E/DX2 ! ! D29 D(17,3,4,14) -51.6743 estimate D2E/DX2 ! ! D30 D(17,3,4,15) 65.0923 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 59.6281 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -59.266 estimate D2E/DX2 ! ! D33 D(3,4,5,10) -177.462 estimate D2E/DX2 ! ! D34 D(14,4,5,6) -61.6071 estimate D2E/DX2 ! ! D35 D(14,4,5,9) 179.4987 estimate D2E/DX2 ! ! D36 D(14,4,5,10) 61.3028 estimate D2E/DX2 ! ! D37 D(15,4,5,6) -178.8851 estimate D2E/DX2 ! ! D38 D(15,4,5,9) 62.2207 estimate D2E/DX2 ! ! D39 D(15,4,5,10) -55.9752 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -59.6281 estimate D2E/DX2 ! ! D41 D(4,5,6,7) 178.8851 estimate D2E/DX2 ! ! D42 D(4,5,6,8) 61.6071 estimate D2E/DX2 ! ! D43 D(9,5,6,1) 59.266 estimate D2E/DX2 ! ! D44 D(9,5,6,7) -62.2207 estimate D2E/DX2 ! ! D45 D(9,5,6,8) -179.4987 estimate D2E/DX2 ! ! D46 D(10,5,6,1) 177.462 estimate D2E/DX2 ! ! D47 D(10,5,6,7) 55.9752 estimate D2E/DX2 ! ! D48 D(10,5,6,8) -61.3028 estimate D2E/DX2 ! ! D49 D(4,5,10,11) 58.7329 estimate D2E/DX2 ! ! D50 D(4,5,10,12) 178.3144 estimate D2E/DX2 ! ! D51 D(4,5,10,13) -61.4764 estimate D2E/DX2 ! ! D52 D(6,5,10,11) -178.3144 estimate D2E/DX2 ! ! D53 D(6,5,10,12) -58.7329 estimate D2E/DX2 ! ! D54 D(6,5,10,13) 61.4764 estimate D2E/DX2 ! ! D55 D(9,5,10,11) -59.7908 estimate D2E/DX2 ! ! D56 D(9,5,10,12) 59.7908 estimate D2E/DX2 ! ! D57 D(9,5,10,13) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 120 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.544538 3 6 0 1.358574 0.000000 2.279298 4 6 0 2.283463 1.055122 1.658373 5 6 0 2.376468 0.906248 0.128046 6 6 0 0.986149 1.055122 -0.518148 7 1 0 1.069282 0.965568 -1.627700 8 1 0 0.584533 2.073435 -0.301674 9 1 0 2.768295 -0.114480 -0.105503 10 6 0 3.357985 1.935784 -0.456987 11 1 0 4.375601 1.817528 -0.018450 12 1 0 3.456343 1.817528 -1.560700 13 1 0 3.018305 2.977281 -0.254521 14 1 0 1.901998 2.073435 1.908654 15 1 0 3.298972 0.965568 2.113080 16 1 0 1.809713 -1.014645 2.179792 17 1 0 1.204658 0.202360 3.365415 18 1 0 -0.937836 -0.028347 2.103535 19 1 0 0.302139 -1.014645 -0.349484 20 1 0 -1.028568 0.202360 -0.381297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544538 0.000000 3 C 2.653474 1.544538 0.000000 4 C 3.012920 2.518024 1.534357 0.000000 5 C 2.546621 2.911243 2.546621 1.540362 0.000000 6 C 1.534357 2.518024 3.012920 2.533824 1.540362 7 H 2.173727 3.484075 4.034928 3.504359 2.189725 8 H 2.175274 2.837130 3.399954 2.786594 2.181287 9 H 2.772669 3.224779 2.772669 2.171242 1.118016 10 C 3.902840 4.362273 3.902840 2.530792 1.538046 11 H 4.738104 4.989211 4.205414 2.787479 2.201914 12 H 4.205414 4.989211 4.738104 3.509892 2.201914 13 H 4.247252 4.605538 4.247252 2.809600 2.201702 14 H 3.399954 2.837130 2.175274 1.115848 2.181287 15 H 4.034928 3.484075 2.173727 1.116260 2.189725 16 H 3.009328 2.169818 1.114868 2.186379 2.867177 17 H 3.580247 2.192657 1.115477 2.192035 3.514137 18 H 2.303302 1.092162 2.303302 3.427659 3.969967 19 H 1.114868 2.169818 3.009328 3.498724 2.867177 20 H 1.115477 2.192657 3.580247 3.982086 3.514137 6 7 8 9 10 6 C 0.000000 7 H 1.116260 0.000000 8 H 1.115848 1.794629 0.000000 9 H 2.171242 2.523932 3.097462 0.000000 10 C 2.530792 2.747735 2.781205 2.162142 0.000000 11 H 3.509892 3.774555 3.810236 2.514690 1.114380 12 H 2.787479 2.535427 3.146097 2.514690 1.114380 13 H 2.809600 3.119503 2.596615 3.105431 1.114042 14 H 2.786594 3.798234 2.573181 3.097462 2.781205 15 H 3.504359 4.354877 3.798234 2.523932 2.747735 16 H 3.498724 4.355051 4.146682 2.636617 4.249092 17 H 3.982086 5.052921 4.163294 3.820029 4.717238 18 H 3.427659 4.351839 3.538379 4.315400 5.372910 19 H 2.186379 2.478625 3.101333 2.636617 4.249092 20 H 2.192035 2.556752 2.471711 3.820029 4.717238 11 12 13 14 15 11 H 0.000000 12 H 1.795430 0.000000 13 H 1.800835 1.800835 0.000000 14 H 3.146097 3.810236 2.596615 0.000000 15 H 2.535427 3.774555 3.119503 1.794629 0.000000 16 H 4.408770 4.972311 4.829291 3.101333 2.478625 17 H 4.910620 5.652032 4.908507 2.471711 2.556752 18 H 6.011879 6.011879 5.499571 3.538379 4.351839 19 H 4.972311 4.408770 4.829291 4.146682 4.355051 20 H 5.652032 4.910620 4.908507 4.163294 5.052921 16 17 18 19 20 16 H 0.000000 17 H 1.803578 0.000000 18 H 2.920210 2.497168 0.000000 19 H 2.944489 4.011997 2.920210 0.000000 20 H 4.011997 4.361783 2.497168 1.803578 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.143305 -1.224695 1.326737 2 6 0 0.687525 -1.798447 0.000000 3 6 0 0.143305 -1.224695 -1.326737 4 6 0 0.143305 0.308495 -1.266912 5 6 0 -0.558899 0.832477 -0.000000 6 6 0 0.143305 0.308495 1.266912 7 1 0 -0.361764 0.710841 2.177438 8 1 0 1.195812 0.678574 1.286590 9 1 0 -1.613388 0.460977 -0.000000 10 6 0 -0.598291 2.370018 0.000000 11 1 0 -1.131128 2.759933 -0.897715 12 1 0 -1.131128 2.759933 0.897715 13 1 0 0.429488 2.799857 0.000000 14 1 0 1.195812 0.678574 -1.286590 15 1 0 -0.361764 0.710841 -2.177438 16 1 0 -0.894601 -1.604838 -1.472245 17 1 0 0.763805 -1.584820 -2.180891 18 1 0 1.418317 -2.610088 0.000000 19 1 0 -0.894601 -1.604838 1.472245 20 1 0 0.763805 -1.584820 2.180891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0687154 2.2629180 1.5912381 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 314.0222606025 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.143305 -1.224695 1.326737 2 C 2 1.9255 1.100 0.687525 -1.798447 0.000000 3 C 3 1.9255 1.100 0.143305 -1.224695 -1.326737 4 C 4 1.9255 1.100 0.143305 0.308495 -1.266912 5 C 5 1.9255 1.100 -0.558899 0.832477 -0.000000 6 C 6 1.9255 1.100 0.143305 0.308495 1.266912 7 H 7 1.4430 1.100 -0.361764 0.710841 2.177438 8 H 8 1.4430 1.100 1.195812 0.678574 1.286590 9 H 9 1.4430 1.100 -1.613388 0.460977 -0.000000 10 C 10 1.9255 1.100 -0.598291 2.370018 0.000000 11 H 11 1.4430 1.100 -1.131128 2.759933 -0.897715 12 H 12 1.4430 1.100 -1.131128 2.759933 0.897715 13 H 13 1.4430 1.100 0.429488 2.799857 0.000000 14 H 14 1.4430 1.100 1.195812 0.678574 -1.286590 15 H 15 1.4430 1.100 -0.361764 0.710841 -2.177438 16 H 16 1.4430 1.100 -0.894601 -1.604838 -1.472245 17 H 17 1.4430 1.100 0.763805 -1.584820 -2.180891 18 H 18 1.4430 1.100 1.418317 -2.610088 0.000000 19 H 19 1.4430 1.100 -0.894601 -1.604838 1.472245 20 H 20 1.4430 1.100 0.763805 -1.584820 2.180891 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.57D-05 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5905227. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1397. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1374 166. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 1397. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1090 885. Error on total polarization charges = 0.01005 SCF Done: E(RB3LYP) = -274.413457930 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.34844 -10.23699 -10.23698 -10.20501 -10.20501 Alpha occ. eigenvalues -- -10.19798 -10.17386 -0.88749 -0.80334 -0.79436 Alpha occ. eigenvalues -- -0.70221 -0.65549 -0.62542 -0.58294 -0.53489 Alpha occ. eigenvalues -- -0.48745 -0.47298 -0.46682 -0.45540 -0.43196 Alpha occ. eigenvalues -- -0.43064 -0.39089 -0.38868 -0.37989 -0.35135 Alpha occ. eigenvalues -- -0.34117 -0.33912 Alpha virt. eigenvalues -- -0.18770 -0.00115 0.01250 0.01519 0.01791 Alpha virt. eigenvalues -- 0.03471 0.04398 0.04837 0.05127 0.05446 Alpha virt. eigenvalues -- 0.06880 0.07307 0.07636 0.08678 0.08772 Alpha virt. eigenvalues -- 0.09512 0.09789 0.11553 0.12524 0.12908 Alpha virt. eigenvalues -- 0.13355 0.13873 0.14392 0.14464 0.14497 Alpha virt. eigenvalues -- 0.15022 0.16901 0.17515 0.17639 0.18081 Alpha virt. eigenvalues -- 0.18249 0.19159 0.19547 0.19990 0.20466 Alpha virt. eigenvalues -- 0.20749 0.22267 0.23884 0.24163 0.24405 Alpha virt. eigenvalues -- 0.24751 0.25987 0.26704 0.27733 0.28260 Alpha virt. eigenvalues -- 0.28475 0.30571 0.32146 0.34648 0.38574 Alpha virt. eigenvalues -- 0.39167 0.39687 0.41172 0.41366 0.44389 Alpha virt. eigenvalues -- 0.45571 0.45808 0.46777 0.49831 0.49836 Alpha virt. eigenvalues -- 0.50712 0.52004 0.54249 0.54375 0.55205 Alpha virt. eigenvalues -- 0.55695 0.56823 0.58125 0.59695 0.60315 Alpha virt. eigenvalues -- 0.61248 0.62327 0.62509 0.62954 0.63473 Alpha virt. eigenvalues -- 0.66039 0.66112 0.66772 0.69321 0.69832 Alpha virt. eigenvalues -- 0.70797 0.71704 0.72047 0.73093 0.77785 Alpha virt. eigenvalues -- 0.77797 0.79765 0.82743 0.84068 0.87582 Alpha virt. eigenvalues -- 0.88323 0.89150 0.91521 0.92333 0.93447 Alpha virt. eigenvalues -- 0.97166 0.99552 1.01216 1.04655 1.07045 Alpha virt. eigenvalues -- 1.07711 1.12275 1.15794 1.17035 1.20016 Alpha virt. eigenvalues -- 1.20236 1.20500 1.22725 1.23269 1.24755 Alpha virt. eigenvalues -- 1.27407 1.27965 1.29070 1.30361 1.31290 Alpha virt. eigenvalues -- 1.32861 1.34524 1.35332 1.38413 1.38751 Alpha virt. eigenvalues -- 1.39959 1.41416 1.47432 1.47963 1.52398 Alpha virt. eigenvalues -- 1.52932 1.68758 1.69830 1.70268 1.75386 Alpha virt. eigenvalues -- 1.78280 1.78638 1.81304 1.82879 1.85591 Alpha virt. eigenvalues -- 1.91621 1.94401 1.97117 1.98291 2.01891 Alpha virt. eigenvalues -- 2.05607 2.10454 2.13406 2.13744 2.17445 Alpha virt. eigenvalues -- 2.19169 2.19793 2.22962 2.23385 2.24343 Alpha virt. eigenvalues -- 2.26707 2.27616 2.31633 2.31766 2.35558 Alpha virt. eigenvalues -- 2.35898 2.35916 2.41137 2.42031 2.43261 Alpha virt. eigenvalues -- 2.43731 2.44351 2.51690 2.60296 2.65843 Alpha virt. eigenvalues -- 2.66602 2.67707 2.70702 2.70852 2.74092 Alpha virt. eigenvalues -- 2.74503 2.76422 2.81140 2.81146 2.83427 Alpha virt. eigenvalues -- 2.84875 2.85322 2.89817 2.93049 2.93829 Alpha virt. eigenvalues -- 3.03124 3.05141 3.16665 3.17649 3.19077 Alpha virt. eigenvalues -- 3.25806 3.27848 3.27969 3.31893 3.32621 Alpha virt. eigenvalues -- 3.32935 3.36038 3.38149 3.42951 3.43971 Alpha virt. eigenvalues -- 3.45480 3.46188 3.48697 3.48873 3.50804 Alpha virt. eigenvalues -- 3.52575 3.53401 3.56059 3.58801 3.59547 Alpha virt. eigenvalues -- 3.62276 3.63014 3.64597 3.65347 3.67090 Alpha virt. eigenvalues -- 3.70369 3.71348 3.73101 3.75741 3.76313 Alpha virt. eigenvalues -- 3.87009 3.90714 3.90995 4.00906 4.01653 Alpha virt. eigenvalues -- 4.12094 4.13952 4.17231 4.19224 4.20866 Alpha virt. eigenvalues -- 4.21814 4.25662 4.32063 4.32539 4.41089 Alpha virt. eigenvalues -- 4.45806 4.49791 4.49995 23.65380 23.78819 Alpha virt. eigenvalues -- 23.86606 23.90769 23.91632 23.93207 24.04508 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.668316 0.156648 -0.095304 0.158979 0.035883 -0.131997 2 C 0.156648 4.888897 0.156648 0.042767 0.024279 0.042767 3 C -0.095304 0.156648 5.668316 -0.131997 0.035883 0.158979 4 C 0.158979 0.042767 -0.131997 5.497999 0.084086 -0.162857 5 C 0.035883 0.024279 0.035883 0.084086 5.168570 0.084086 6 C -0.131997 0.042767 0.158979 -0.162857 0.084086 5.497999 7 H -0.019703 0.004578 -0.002619 0.016045 -0.046103 0.419371 8 H -0.061492 -0.006448 0.002443 -0.021968 -0.042331 0.471901 9 H -0.031208 0.016904 -0.031208 -0.051912 0.462566 -0.051912 10 C -0.079072 0.000696 -0.079072 -0.003900 0.044388 -0.003900 11 H -0.001177 -0.000371 0.001864 -0.021645 -0.046046 0.029755 12 H 0.001864 -0.000371 -0.001177 0.029755 -0.046046 -0.021645 13 H -0.003800 0.001142 -0.003800 -0.032126 0.015478 -0.032126 14 H 0.002443 -0.006448 -0.061492 0.471901 -0.042331 -0.021968 15 H -0.002619 0.004578 -0.019703 0.419371 -0.046103 0.016045 16 H -0.018970 -0.044961 0.444672 -0.039454 -0.009367 0.010420 17 H 0.005313 -0.040005 0.440265 -0.046378 0.002565 -0.002692 18 H -0.022767 0.387565 -0.022767 -0.003970 0.009836 -0.003970 19 H 0.444672 -0.044961 -0.018970 0.010420 -0.009367 -0.039454 20 H 0.440265 -0.040005 0.005313 -0.002692 0.002565 -0.046378 7 8 9 10 11 12 1 C -0.019703 -0.061492 -0.031208 -0.079072 -0.001177 0.001864 2 C 0.004578 -0.006448 0.016904 0.000696 -0.000371 -0.000371 3 C -0.002619 0.002443 -0.031208 -0.079072 0.001864 -0.001177 4 C 0.016045 -0.021968 -0.051912 -0.003900 -0.021645 0.029755 5 C -0.046103 -0.042331 0.462566 0.044388 -0.046046 -0.046046 6 C 0.419371 0.471901 -0.051912 -0.003900 0.029755 -0.021645 7 H 0.538694 -0.031392 -0.005597 -0.013351 -0.000108 0.004269 8 H -0.031392 0.519855 0.005850 0.006654 -0.000373 -0.000283 9 H -0.005597 0.005850 0.581288 0.005372 -0.006553 -0.006553 10 C -0.013351 0.006654 0.005372 5.496437 0.408384 0.408384 11 H -0.000108 -0.000373 -0.006553 0.408384 0.549809 -0.023931 12 H 0.004269 -0.000283 -0.006553 0.408384 -0.023931 0.549809 13 H -0.000231 0.002969 0.006434 0.425034 -0.030459 -0.030459 14 H -0.000103 0.001175 0.005850 0.006654 -0.000283 -0.000373 15 H -0.000252 -0.000103 -0.005597 -0.013351 0.004269 -0.000108 16 H -0.000062 -0.000228 0.001072 0.004138 -0.000018 -0.000026 17 H 0.000080 0.000013 0.000124 -0.002096 -0.000014 0.000012 18 H -0.000169 -0.000036 -0.000209 0.000393 -0.000001 -0.000001 19 H -0.007681 0.004705 0.001072 0.004138 -0.000026 -0.000018 20 H -0.002944 -0.005175 0.000124 -0.002096 0.000012 -0.000014 13 14 15 16 17 18 1 C -0.003800 0.002443 -0.002619 -0.018970 0.005313 -0.022767 2 C 0.001142 -0.006448 0.004578 -0.044961 -0.040005 0.387565 3 C -0.003800 -0.061492 -0.019703 0.444672 0.440265 -0.022767 4 C -0.032126 0.471901 0.419371 -0.039454 -0.046378 -0.003970 5 C 0.015478 -0.042331 -0.046103 -0.009367 0.002565 0.009836 6 C -0.032126 -0.021968 0.016045 0.010420 -0.002692 -0.003970 7 H -0.000231 -0.000103 -0.000252 -0.000062 0.000080 -0.000169 8 H 0.002969 0.001175 -0.000103 -0.000228 0.000013 -0.000036 9 H 0.006434 0.005850 -0.005597 0.001072 0.000124 -0.000209 10 C 0.425034 0.006654 -0.013351 0.004138 -0.002096 0.000393 11 H -0.030459 -0.000283 0.004269 -0.000018 -0.000014 -0.000001 12 H -0.030459 -0.000373 -0.000108 -0.000026 0.000012 -0.000001 13 H 0.536947 0.002969 -0.000231 -0.000002 0.000029 -0.000010 14 H 0.002969 0.519855 -0.031392 0.004705 -0.005175 -0.000036 15 H -0.000231 -0.031392 0.538694 -0.007681 -0.002944 -0.000169 16 H -0.000002 0.004705 -0.007681 0.453671 -0.026271 0.002487 17 H 0.000029 -0.005175 -0.002944 -0.026271 0.502228 -0.005328 18 H -0.000010 -0.000036 -0.000169 0.002487 -0.005328 0.444187 19 H -0.000002 -0.000228 -0.000062 -0.002084 0.000008 0.002487 20 H 0.000029 0.000013 0.000080 0.000008 -0.000095 -0.005328 19 20 1 C 0.444672 0.440265 2 C -0.044961 -0.040005 3 C -0.018970 0.005313 4 C 0.010420 -0.002692 5 C -0.009367 0.002565 6 C -0.039454 -0.046378 7 H -0.007681 -0.002944 8 H 0.004705 -0.005175 9 H 0.001072 0.000124 10 C 0.004138 -0.002096 11 H -0.000026 0.000012 12 H -0.000018 -0.000014 13 H -0.000002 0.000029 14 H -0.000228 0.000013 15 H -0.000062 0.000080 16 H -0.002084 0.000008 17 H 0.000008 -0.000095 18 H 0.002487 -0.005328 19 H 0.453671 -0.026271 20 H -0.026271 0.502228 Mulliken charges: 1 1 C -0.446275 2 C 0.456102 3 C -0.446275 4 C -0.212424 5 C 0.317508 6 C -0.212424 7 H 0.147275 8 H 0.154264 9 H 0.104088 10 C -0.613834 11 H 0.136911 12 H 0.136911 13 H 0.142213 14 H 0.154264 15 H 0.147275 16 H 0.227950 17 H 0.180358 18 H 0.217804 19 H 0.227950 20 H 0.180358 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037966 2 C 0.673906 3 C -0.037966 4 C 0.089115 5 C 0.421595 6 C 0.089115 10 C -0.197800 Electronic spatial extent (au): = 819.2732 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5072 Y= -5.9859 Z= 0.0000 Tot= 6.1727 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4469 YY= -29.5190 ZZ= -35.6592 XY= -3.9395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.9052 YY= 5.0227 ZZ= -1.1175 XY= -3.9395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.5925 YYY= -34.3016 ZZZ= -0.0000 XYY= 9.3176 XXY= -9.5165 XXZ= 0.0000 XZZ= -0.6631 YZZ= -8.3585 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.5458 YYYY= -554.0361 ZZZZ= -334.1001 XXXY= 61.8873 XXXZ= -0.0000 YYYX= 41.3605 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -102.7209 XXZZ= -76.5909 YYZZ= -148.2778 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 17.5530 N-N= 3.140222606025D+02 E-N=-1.251887738635D+03 KE= 2.724171476505D+02 Symmetry A' KE= 1.888817512519D+02 Symmetry A" KE= 8.353539639855D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.026866425 0.005215369 0.034497261 2 6 0.044950295 -0.017665123 -0.026792599 3 6 -0.043124537 0.005215369 0.007220813 4 6 0.014676114 0.012562391 -0.007244018 5 6 0.006327380 -0.002810211 -0.003771431 6 6 0.013353486 0.012562391 -0.009463009 7 1 -0.003732641 -0.000256756 0.015062698 8 1 0.004170133 -0.012623902 -0.003444871 9 1 -0.004938956 0.011370116 0.002943862 10 6 0.008506860 0.006433866 -0.005070509 11 1 -0.012653945 0.001280672 -0.004638213 12 1 -0.001939907 0.001280672 0.013336870 13 1 0.003598603 -0.011689077 -0.002144945 14 1 0.005013902 -0.012623902 -0.002029268 15 1 -0.015024814 -0.000256756 -0.003882327 16 1 -0.007266192 0.006756982 -0.003186946 17 1 -0.000182018 -0.006912087 -0.014976755 18 1 0.002699110 0.002315091 -0.001608803 19 1 -0.000653403 0.006756982 0.007907416 20 1 0.013086954 -0.006912087 0.007284775 ------------------------------------------------------------------- Cartesian Forces: Max 0.044950295 RMS 0.013102359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044872753 RMS 0.007857898 Search for a local minimum. Step number 1 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00231 0.00263 0.00465 0.00504 0.00654 Eigenvalues --- 0.02132 0.02465 0.03735 0.04119 0.04236 Eigenvalues --- 0.04630 0.04760 0.04913 0.05399 0.05425 Eigenvalues --- 0.05530 0.05842 0.05998 0.07351 0.08142 Eigenvalues --- 0.08143 0.08488 0.08848 0.08867 0.09750 Eigenvalues --- 0.12301 0.14201 0.15777 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.17581 0.20997 0.26762 Eigenvalues --- 0.27062 0.27842 0.28298 0.28329 0.28693 Eigenvalues --- 0.29024 0.31766 0.31946 0.31946 0.31989 Eigenvalues --- 0.31989 0.32027 0.32027 0.32090 0.32090 Eigenvalues --- 0.32141 0.32141 0.32176 0.34564 RFO step: Lambda=-2.54283017D-02 EMin= 2.30724768D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04279819 RMS(Int)= 0.00127248 Iteration 2 RMS(Cart)= 0.00142245 RMS(Int)= 0.00030417 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00030417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030417 ClnCor: largest displacement from symmetrization is 2.99D-09 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91875 -0.04487 0.00000 -0.14987 -0.14988 2.76887 R2 2.89951 0.00915 0.00000 0.02913 0.02913 2.92864 R3 2.10680 -0.00880 0.00000 -0.02540 -0.02540 2.08139 R4 2.10795 -0.01582 0.00000 -0.04575 -0.04575 2.06220 R5 2.91875 -0.04487 0.00000 -0.14987 -0.14988 2.76887 R6 2.06389 -0.00321 0.00000 -0.00864 -0.00864 2.05525 R7 2.89951 0.00915 0.00000 0.02913 0.02913 2.92864 R8 2.10680 -0.00880 0.00000 -0.02540 -0.02540 2.08139 R9 2.10795 -0.01582 0.00000 -0.04575 -0.04575 2.06220 R10 2.91086 -0.00764 0.00000 -0.02129 -0.02128 2.88958 R11 2.10865 -0.01369 0.00000 -0.03964 -0.03964 2.06901 R12 2.10943 -0.01523 0.00000 -0.04416 -0.04416 2.06526 R13 2.91086 -0.00764 0.00000 -0.02129 -0.02128 2.88958 R14 2.11274 -0.01273 0.00000 -0.03711 -0.03711 2.07563 R15 2.90649 -0.00394 0.00000 -0.01262 -0.01262 2.89386 R16 2.10943 -0.01523 0.00000 -0.04416 -0.04416 2.06526 R17 2.10865 -0.01369 0.00000 -0.03964 -0.03964 2.06901 R18 2.10587 -0.01352 0.00000 -0.03899 -0.03899 2.06689 R19 2.10587 -0.01352 0.00000 -0.03899 -0.03899 2.06689 R20 2.10523 -0.01240 0.00000 -0.03572 -0.03572 2.06951 A1 1.91527 0.00448 0.00000 0.02664 0.02573 1.94099 A2 1.88965 -0.00543 0.00000 -0.05556 -0.05535 1.83430 A3 1.91965 -0.00236 0.00000 -0.00446 -0.00589 1.91376 A4 1.92389 -0.00083 0.00000 -0.01033 -0.01005 1.91384 A5 1.93099 0.00339 0.00000 0.04135 0.04110 1.97209 A6 1.88372 0.00046 0.00000 -0.00036 -0.00083 1.88290 A7 2.06657 0.00972 0.00000 0.04038 0.04017 2.10674 A8 2.10811 -0.00484 0.00000 -0.01956 -0.01995 2.08816 A9 2.10811 -0.00484 0.00000 -0.01956 -0.01995 2.08816 A10 1.91527 0.00448 0.00000 0.02664 0.02573 1.94099 A11 1.88965 -0.00543 0.00000 -0.05556 -0.05535 1.83430 A12 1.91965 -0.00236 0.00000 -0.00446 -0.00589 1.91376 A13 1.92389 -0.00083 0.00000 -0.01033 -0.01005 1.91384 A14 1.93099 0.00339 0.00000 0.04135 0.04110 1.97209 A15 1.88372 0.00046 0.00000 -0.00036 -0.00083 1.88290 A16 1.95194 -0.00302 0.00000 0.00422 0.00390 1.95583 A17 1.90786 -0.00006 0.00000 -0.00775 -0.00777 1.90009 A18 1.90537 -0.00034 0.00000 -0.01494 -0.01479 1.89058 A19 1.90888 0.00142 0.00000 0.00505 0.00530 1.91417 A20 1.91985 0.00266 0.00000 0.01444 0.01442 1.93427 A21 1.86801 -0.00057 0.00000 -0.00141 -0.00164 1.86637 A22 1.93150 -0.00797 0.00000 -0.02955 -0.02963 1.90187 A23 1.89329 0.00057 0.00000 -0.00560 -0.00605 1.88724 A24 1.93022 0.00423 0.00000 0.01746 0.01765 1.94786 A25 1.89329 0.00057 0.00000 -0.00560 -0.00605 1.88724 A26 1.93022 0.00423 0.00000 0.01746 0.01765 1.94786 A27 1.88391 -0.00160 0.00000 0.00583 0.00589 1.88980 A28 1.95194 -0.00302 0.00000 0.00422 0.00390 1.95583 A29 1.90537 -0.00034 0.00000 -0.01494 -0.01479 1.89058 A30 1.90786 -0.00006 0.00000 -0.00775 -0.00777 1.90009 A31 1.91985 0.00266 0.00000 0.01444 0.01442 1.93427 A32 1.90888 0.00142 0.00000 0.00505 0.00530 1.91417 A33 1.86801 -0.00057 0.00000 -0.00141 -0.00164 1.86637 A34 1.94124 -0.00061 0.00000 -0.00293 -0.00293 1.93830 A35 1.94124 -0.00061 0.00000 -0.00293 -0.00293 1.93830 A36 1.94130 -0.00019 0.00000 -0.00176 -0.00176 1.93953 A37 1.87329 0.00090 0.00000 0.00626 0.00626 1.87955 A38 1.88191 0.00030 0.00000 0.00092 0.00092 1.88283 A39 1.88191 0.00030 0.00000 0.00092 0.00092 1.88283 D1 -0.81917 0.00342 0.00000 0.05515 0.05531 -0.76386 D2 2.35264 0.00175 0.00000 0.00803 0.00800 2.36064 D3 1.28138 0.00176 0.00000 0.02452 0.02438 1.30576 D4 -1.83000 0.00008 0.00000 -0.02259 -0.02293 -1.85293 D5 -2.94733 -0.00219 0.00000 -0.01089 -0.01033 -2.95767 D6 0.22448 -0.00386 0.00000 -0.05800 -0.05764 0.16683 D7 0.89705 -0.00263 0.00000 -0.03389 -0.03398 0.86307 D8 3.02573 -0.00150 0.00000 -0.02316 -0.02345 3.00228 D9 -1.21949 -0.00240 0.00000 -0.03773 -0.03788 -1.25737 D10 -1.18258 0.00178 0.00000 0.02431 0.02450 -1.15808 D11 0.94610 0.00291 0.00000 0.03504 0.03503 0.98113 D12 2.98406 0.00201 0.00000 0.02047 0.02060 3.00466 D13 3.01843 -0.00041 0.00000 0.00514 0.00563 3.02406 D14 -1.13608 0.00073 0.00000 0.01587 0.01616 -1.11991 D15 0.90189 -0.00018 0.00000 0.00130 0.00174 0.90362 D16 0.81917 -0.00342 0.00000 -0.05515 -0.05531 0.76386 D17 -1.28138 -0.00176 0.00000 -0.02452 -0.02438 -1.30576 D18 2.94733 0.00219 0.00000 0.01089 0.01033 2.95767 D19 -2.35264 -0.00175 0.00000 -0.00803 -0.00800 -2.36064 D20 1.83000 -0.00008 0.00000 0.02259 0.02293 1.85293 D21 -0.22448 0.00386 0.00000 0.05800 0.05764 -0.16683 D22 -0.89705 0.00263 0.00000 0.03389 0.03398 -0.86307 D23 1.21949 0.00240 0.00000 0.03773 0.03788 1.25737 D24 -3.02573 0.00150 0.00000 0.02316 0.02345 -3.00228 D25 1.18258 -0.00178 0.00000 -0.02431 -0.02450 1.15808 D26 -2.98406 -0.00201 0.00000 -0.02047 -0.02060 -3.00466 D27 -0.94610 -0.00291 0.00000 -0.03504 -0.03503 -0.98113 D28 -3.01843 0.00041 0.00000 -0.00514 -0.00563 -3.02406 D29 -0.90189 0.00018 0.00000 -0.00130 -0.00174 -0.90362 D30 1.13608 -0.00073 0.00000 -0.01587 -0.01616 1.11991 D31 1.04071 -0.00318 0.00000 -0.03239 -0.03244 1.00827 D32 -1.03439 0.00047 0.00000 -0.00468 -0.00479 -1.03918 D33 -3.09730 -0.00038 0.00000 -0.01851 -0.01861 -3.11590 D34 -1.07525 -0.00210 0.00000 -0.02883 -0.02881 -1.10406 D35 3.13284 0.00156 0.00000 -0.00112 -0.00117 3.13168 D36 1.06994 0.00070 0.00000 -0.01495 -0.01498 1.05496 D37 -3.12213 -0.00380 0.00000 -0.03852 -0.03858 3.12247 D38 1.08596 -0.00015 0.00000 -0.01081 -0.01094 1.07502 D39 -0.97695 -0.00100 0.00000 -0.02464 -0.02475 -1.00170 D40 -1.04071 0.00318 0.00000 0.03239 0.03244 -1.00827 D41 3.12213 0.00380 0.00000 0.03852 0.03858 -3.12247 D42 1.07525 0.00210 0.00000 0.02883 0.02881 1.10406 D43 1.03439 -0.00047 0.00000 0.00468 0.00479 1.03918 D44 -1.08596 0.00015 0.00000 0.01081 0.01094 -1.07502 D45 -3.13284 -0.00156 0.00000 0.00112 0.00117 -3.13168 D46 3.09730 0.00038 0.00000 0.01851 0.01861 3.11590 D47 0.97695 0.00100 0.00000 0.02464 0.02475 1.00170 D48 -1.06994 -0.00070 0.00000 0.01495 0.01498 -1.05496 D49 1.02508 0.00199 0.00000 0.00473 0.00457 1.02966 D50 3.11217 0.00231 0.00000 0.00873 0.00857 3.12074 D51 -1.07296 0.00215 0.00000 0.00673 0.00657 -1.06639 D52 -3.11217 -0.00231 0.00000 -0.00873 -0.00857 -3.12074 D53 -1.02508 -0.00199 0.00000 -0.00473 -0.00457 -1.02966 D54 1.07296 -0.00215 0.00000 -0.00673 -0.00657 1.06639 D55 -1.04355 -0.00016 0.00000 -0.00200 -0.00200 -1.04554 D56 1.04355 0.00016 0.00000 0.00200 0.00200 1.04554 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.044873 0.000450 NO RMS Force 0.007858 0.000300 NO Maximum Displacement 0.178421 0.001800 NO RMS Displacement 0.043524 0.001200 NO Predicted change in Energy=-1.423427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010462 0.013332 0.055835 2 6 0 0.040491 -0.018610 1.520403 3 6 0 1.314438 0.013332 2.243535 4 6 0 2.278039 1.063926 1.635660 5 6 0 2.394530 0.925744 0.117280 6 6 0 1.003547 1.063926 -0.502571 7 1 0 1.049099 0.950425 -1.588598 8 1 0 0.608835 2.065454 -0.302859 9 1 0 2.769856 -0.081985 -0.106433 10 6 0 3.376390 1.944825 -0.467958 11 1 0 4.373079 1.824304 -0.033937 12 1 0 3.468766 1.824304 -1.551115 13 1 0 3.045541 2.969999 -0.270755 14 1 0 1.914601 2.065454 1.887842 15 1 0 3.254977 0.950425 2.112232 16 1 0 1.739925 -0.995025 2.119774 17 1 0 1.128721 0.170408 3.307349 18 1 0 -0.893336 -0.050398 2.077010 19 1 0 0.321732 -0.995025 -0.259548 20 1 0 -1.013618 0.170408 -0.286881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465224 0.000000 3 C 2.546838 1.465224 0.000000 4 C 2.956603 2.488330 1.549770 0.000000 5 C 2.553439 2.898630 2.553439 1.529099 0.000000 6 C 1.549770 2.488330 2.956603 2.489249 1.529099 7 H 2.158952 3.409136 3.953959 3.452392 2.172743 8 H 2.167468 2.826769 3.345624 2.747208 2.159667 9 H 2.765804 3.178057 2.765804 2.142402 1.098378 10 C 3.915929 4.351653 3.915929 2.531317 1.531365 11 H 4.724416 4.958187 4.221585 2.784766 2.178287 12 H 4.221585 4.958187 4.724416 3.485905 2.178287 13 H 4.249736 4.601126 4.249736 2.802961 2.180222 14 H 3.345624 2.826769 2.167468 1.094870 2.159667 15 H 3.953959 3.409136 2.158952 1.092891 2.172743 16 H 2.875356 2.049563 1.101425 2.182479 2.850937 17 H 3.442023 2.100750 1.091268 2.216721 3.514164 18 H 2.214962 1.087591 2.214962 3.390298 3.950120 19 H 1.101425 2.049563 2.875356 3.414415 2.850937 20 H 1.091268 2.100750 3.442023 3.915296 3.514164 6 7 8 9 10 6 C 0.000000 7 H 1.092891 0.000000 8 H 1.094870 1.757911 0.000000 9 H 2.142402 2.494732 3.052882 0.000000 10 C 2.531317 2.767842 2.775099 2.146286 0.000000 11 H 3.485905 3.772198 3.781535 2.491891 1.093749 12 H 2.784766 2.572908 3.129777 2.491891 1.093749 13 H 2.802961 3.130682 2.599379 3.068813 1.095140 14 H 2.747208 3.752069 2.550332 3.052882 2.775099 15 H 3.452392 4.308368 3.752069 2.494732 2.767842 16 H 3.414415 4.244295 4.063871 2.617326 4.244655 17 H 3.915296 4.958333 4.110363 3.796174 4.738514 18 H 3.390298 4.267479 3.520954 4.264668 5.356149 19 H 2.182479 2.465808 3.074221 2.617326 4.244655 20 H 2.216721 2.560800 2.494756 3.796174 4.738514 11 12 13 14 15 11 H 0.000000 12 H 1.766242 0.000000 13 H 1.769479 1.769479 0.000000 14 H 3.129777 3.781535 2.599379 0.000000 15 H 2.572908 3.772198 3.130682 1.757911 0.000000 16 H 4.418211 4.940944 4.810476 3.074221 2.465808 17 H 4.942208 5.640554 4.930998 2.494756 2.560800 18 H 5.975427 5.975427 5.490861 3.520954 4.267479 19 H 4.940944 4.418211 4.810476 4.063871 4.244295 20 H 5.640554 4.942208 4.930998 4.110363 4.958333 16 17 18 19 20 16 H 0.000000 17 H 1.772608 0.000000 18 H 2.797894 2.377226 0.000000 19 H 2.769918 3.838257 2.797894 0.000000 20 H 3.838257 4.184269 2.377226 1.772608 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149675 -1.239580 1.273419 2 6 0 0.617126 -1.793453 0.000000 3 6 0 0.149675 -1.239580 -1.273419 4 6 0 0.149675 0.309923 -1.244625 5 6 0 -0.546839 0.861212 -0.000000 6 6 0 0.149675 0.309923 1.244625 7 1 0 -0.337293 0.670443 2.154184 8 1 0 1.185055 0.664601 1.275166 9 1 0 -1.583818 0.499120 -0.000000 10 6 0 -0.572779 2.392357 -0.000000 11 1 0 -1.091181 2.776603 -0.883121 12 1 0 -1.091181 2.776603 0.883121 13 1 0 0.441915 2.804336 -0.000000 14 1 0 1.185055 0.664601 -1.275166 15 1 0 -0.337293 0.670443 -2.154184 16 1 0 -0.882280 -1.608041 -1.384959 17 1 0 0.742595 -1.650696 -2.092134 18 1 0 1.330854 -2.614090 0.000000 19 1 0 -0.882280 -1.608041 1.384959 20 1 0 0.742595 -1.650696 2.092134 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3139396 2.2538933 1.6143631 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.0084088499 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.149675 -1.239580 1.273419 2 C 2 1.9255 1.100 0.617126 -1.793453 0.000000 3 C 3 1.9255 1.100 0.149675 -1.239580 -1.273419 4 C 4 1.9255 1.100 0.149675 0.309923 -1.244625 5 C 5 1.9255 1.100 -0.546839 0.861212 -0.000000 6 C 6 1.9255 1.100 0.149675 0.309923 1.244625 7 H 7 1.4430 1.100 -0.337293 0.670443 2.154184 8 H 8 1.4430 1.100 1.185055 0.664601 1.275166 9 H 9 1.4430 1.100 -1.583818 0.499120 -0.000000 10 C 10 1.9255 1.100 -0.572779 2.392357 -0.000000 11 H 11 1.4430 1.100 -1.091181 2.776603 -0.883121 12 H 12 1.4430 1.100 -1.091181 2.776603 0.883121 13 H 13 1.4430 1.100 0.441915 2.804336 -0.000000 14 H 14 1.4430 1.100 1.185055 0.664601 -1.275166 15 H 15 1.4430 1.100 -0.337293 0.670443 -2.154184 16 H 16 1.4430 1.100 -0.882280 -1.608041 -1.384959 17 H 17 1.4430 1.100 0.742595 -1.650696 -2.092134 18 H 18 1.4430 1.100 1.330854 -2.614090 0.000000 19 H 19 1.4430 1.100 -0.882280 -1.608041 1.384959 20 H 20 1.4430 1.100 0.742595 -1.650696 2.092134 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.42D-05 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999973 0.000000 -0.000000 0.007315 Ang= 0.84 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5787963. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1365. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 1373 649. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1365. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1210 92. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.429073793 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012670492 0.007249449 0.015440743 2 6 0.015043989 -0.004070074 -0.008966961 3 6 -0.019609214 0.007249449 0.003799558 4 6 0.008899306 0.002042206 -0.002728355 5 6 -0.000405216 -0.002058786 0.000241529 6 6 0.006633396 0.002042206 -0.006529903 7 1 -0.001523804 -0.001083163 0.001396953 8 1 -0.000865164 -0.001651168 -0.000264195 9 1 0.000267334 0.001259348 -0.000159344 10 6 0.000671299 0.001854193 -0.000400127 11 1 -0.001387035 -0.000227724 0.000048503 12 1 -0.000702497 -0.000227724 0.001196962 13 1 0.000189347 -0.000974660 -0.000112860 14 1 -0.000179186 -0.001651168 0.000886679 15 1 -0.001953656 -0.001083163 0.000675785 16 1 0.001343333 -0.001484649 -0.001035275 17 1 0.002936768 -0.002052720 -0.000721029 18 1 -0.000269461 -0.001594483 0.000160612 19 1 0.001549671 -0.001484649 -0.000689099 20 1 0.002031282 -0.002052720 -0.002240175 ------------------------------------------------------------------- Cartesian Forces: Max 0.019609214 RMS 0.004967546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008804118 RMS 0.001701128 Search for a local minimum. Step number 2 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D-02 DEPred=-1.42D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0333D+00 Trust test= 1.10D+00 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00263 0.00446 0.00501 0.00611 Eigenvalues --- 0.02067 0.02418 0.03690 0.03819 0.03941 Eigenvalues --- 0.04455 0.04824 0.04899 0.05430 0.05448 Eigenvalues --- 0.05552 0.05767 0.06020 0.07416 0.08085 Eigenvalues --- 0.08189 0.08668 0.09188 0.09475 0.09944 Eigenvalues --- 0.12442 0.14124 0.15975 0.15997 0.16000 Eigenvalues --- 0.16000 0.16242 0.17663 0.20959 0.23922 Eigenvalues --- 0.27138 0.27787 0.28252 0.28285 0.28690 Eigenvalues --- 0.29059 0.31752 0.31835 0.31946 0.31966 Eigenvalues --- 0.31989 0.32008 0.32027 0.32090 0.32113 Eigenvalues --- 0.32141 0.32169 0.33601 0.34631 RFO step: Lambda=-2.93944057D-03 EMin= 2.33322688D-03 Quartic linear search produced a step of 0.19019. Iteration 1 RMS(Cart)= 0.03350442 RMS(Int)= 0.00220726 Iteration 2 RMS(Cart)= 0.00196387 RMS(Int)= 0.00058405 Iteration 3 RMS(Cart)= 0.00000392 RMS(Int)= 0.00058402 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058402 ClnCor: largest displacement from symmetrization is 6.18D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76887 -0.00880 -0.02851 -0.02173 -0.04981 2.71906 R2 2.92864 0.00352 0.00554 0.01108 0.01662 2.94526 R3 2.08139 0.00201 -0.00483 0.01013 0.00529 2.08669 R4 2.06220 -0.00150 -0.00870 -0.00056 -0.00926 2.05294 R5 2.76887 -0.00880 -0.02851 -0.02173 -0.04981 2.71906 R6 2.05525 0.00035 -0.00164 0.00213 0.00048 2.05573 R7 2.92864 0.00352 0.00554 0.01108 0.01662 2.94526 R8 2.08139 0.00201 -0.00483 0.01013 0.00529 2.08669 R9 2.06220 -0.00150 -0.00870 -0.00056 -0.00926 2.05294 R10 2.88958 0.00091 -0.00405 0.00792 0.00348 2.89305 R11 2.06901 -0.00125 -0.00754 -0.00028 -0.00782 2.06119 R12 2.06526 -0.00134 -0.00840 -0.00014 -0.00854 2.05673 R13 2.88958 0.00091 -0.00405 0.00792 0.00348 2.89305 R14 2.07563 -0.00104 -0.00706 0.00019 -0.00687 2.06877 R15 2.89386 -0.00077 -0.00240 -0.00173 -0.00413 2.88973 R16 2.06526 -0.00134 -0.00840 -0.00014 -0.00854 2.05673 R17 2.06901 -0.00125 -0.00754 -0.00028 -0.00782 2.06119 R18 2.06689 -0.00123 -0.00741 -0.00027 -0.00768 2.05921 R19 2.06689 -0.00123 -0.00741 -0.00027 -0.00768 2.05921 R20 2.06951 -0.00097 -0.00679 0.00032 -0.00647 2.06304 A1 1.94099 0.00105 0.00489 0.01548 0.01979 1.96079 A2 1.83430 -0.00109 -0.01053 -0.01211 -0.02228 1.81202 A3 1.91376 0.00192 -0.00112 0.03927 0.03664 1.95040 A4 1.91384 -0.00193 -0.00191 -0.03620 -0.03812 1.87572 A5 1.97209 0.00011 0.00782 0.00607 0.01243 1.98451 A6 1.88290 -0.00021 -0.00016 -0.01525 -0.01518 1.86772 A7 2.10674 0.00404 0.00764 0.02349 0.02970 2.13644 A8 2.08816 -0.00202 -0.00379 -0.01067 -0.01784 2.07032 A9 2.08816 -0.00202 -0.00379 -0.01067 -0.01784 2.07032 A10 1.94099 0.00105 0.00489 0.01548 0.01979 1.96079 A11 1.83430 -0.00109 -0.01053 -0.01211 -0.02228 1.81202 A12 1.91376 0.00192 -0.00112 0.03927 0.03664 1.95040 A13 1.91384 -0.00193 -0.00191 -0.03620 -0.03812 1.87572 A14 1.97209 0.00011 0.00782 0.00607 0.01243 1.98451 A15 1.88290 -0.00021 -0.00016 -0.01525 -0.01518 1.86772 A16 1.95583 -0.00175 0.00074 0.00041 0.00067 1.95650 A17 1.90009 -0.00073 -0.00148 -0.01614 -0.01762 1.88247 A18 1.89058 -0.00018 -0.00281 -0.00875 -0.01130 1.87927 A19 1.91417 0.00114 0.00101 0.00834 0.00965 1.92382 A20 1.93427 0.00169 0.00274 0.01177 0.01443 1.94870 A21 1.86637 -0.00014 -0.00031 0.00388 0.00319 1.86956 A22 1.90187 -0.00005 -0.00564 0.01913 0.01325 1.91513 A23 1.88724 -0.00007 -0.00115 0.00122 -0.00011 1.88713 A24 1.94786 0.00001 0.00336 -0.00915 -0.00556 1.94230 A25 1.88724 -0.00007 -0.00115 0.00122 -0.00011 1.88713 A26 1.94786 0.00001 0.00336 -0.00915 -0.00556 1.94230 A27 1.88980 0.00017 0.00112 -0.00291 -0.00182 1.88798 A28 1.95583 -0.00175 0.00074 0.00041 0.00067 1.95650 A29 1.89058 -0.00018 -0.00281 -0.00875 -0.01130 1.87927 A30 1.90009 -0.00073 -0.00148 -0.01614 -0.01762 1.88247 A31 1.93427 0.00169 0.00274 0.01177 0.01443 1.94870 A32 1.91417 0.00114 0.00101 0.00834 0.00965 1.92382 A33 1.86637 -0.00014 -0.00031 0.00388 0.00319 1.86956 A34 1.93830 -0.00074 -0.00056 -0.00494 -0.00551 1.93280 A35 1.93830 -0.00074 -0.00056 -0.00494 -0.00551 1.93280 A36 1.93953 0.00005 -0.00034 0.00059 0.00025 1.93978 A37 1.87955 0.00082 0.00119 0.00521 0.00639 1.88594 A38 1.88283 0.00034 0.00017 0.00230 0.00248 1.88530 A39 1.88283 0.00034 0.00017 0.00230 0.00248 1.88530 D1 -0.76386 0.00190 0.01052 0.04643 0.05748 -0.70638 D2 2.36064 0.00205 0.00152 0.19311 0.19491 2.55555 D3 1.30576 -0.00050 0.00464 0.00420 0.00913 1.31489 D4 -1.85293 -0.00034 -0.00436 0.15088 0.14657 -1.70636 D5 -2.95767 -0.00041 -0.00197 -0.00137 -0.00358 -2.96125 D6 0.16683 -0.00026 -0.01096 0.14531 0.13385 0.30068 D7 0.86307 -0.00233 -0.00646 -0.04460 -0.05082 0.81226 D8 3.00228 -0.00147 -0.00446 -0.03556 -0.04004 2.96224 D9 -1.25737 -0.00213 -0.00720 -0.04432 -0.05137 -1.30874 D10 -1.15808 -0.00045 0.00466 -0.01701 -0.01213 -1.17021 D11 0.98113 0.00041 0.00666 -0.00796 -0.00136 0.97977 D12 3.00466 -0.00025 0.00392 -0.01673 -0.01269 2.99197 D13 3.02406 0.00110 0.00107 0.02375 0.02522 3.04928 D14 -1.11991 0.00196 0.00307 0.03280 0.03599 -1.08392 D15 0.90362 0.00130 0.00033 0.02404 0.02466 0.92828 D16 0.76386 -0.00190 -0.01052 -0.04643 -0.05748 0.70638 D17 -1.30576 0.00050 -0.00464 -0.00420 -0.00913 -1.31489 D18 2.95767 0.00041 0.00197 0.00137 0.00358 2.96125 D19 -2.36064 -0.00205 -0.00152 -0.19311 -0.19491 -2.55555 D20 1.85293 0.00034 0.00436 -0.15088 -0.14657 1.70636 D21 -0.16683 0.00026 0.01096 -0.14531 -0.13385 -0.30068 D22 -0.86307 0.00233 0.00646 0.04460 0.05082 -0.81226 D23 1.25737 0.00213 0.00720 0.04432 0.05137 1.30874 D24 -3.00228 0.00147 0.00446 0.03556 0.04004 -2.96224 D25 1.15808 0.00045 -0.00466 0.01701 0.01213 1.17021 D26 -3.00466 0.00025 -0.00392 0.01673 0.01269 -2.99197 D27 -0.98113 -0.00041 -0.00666 0.00796 0.00136 -0.97977 D28 -3.02406 -0.00110 -0.00107 -0.02375 -0.02522 -3.04928 D29 -0.90362 -0.00130 -0.00033 -0.02404 -0.02466 -0.92828 D30 1.11991 -0.00196 -0.00307 -0.03280 -0.03599 1.08392 D31 1.00827 -0.00085 -0.00617 -0.03294 -0.03936 0.96890 D32 -1.03918 -0.00070 -0.00091 -0.04551 -0.04648 -1.08566 D33 -3.11590 -0.00087 -0.00354 -0.03727 -0.04090 3.12639 D34 -1.10406 0.00044 -0.00548 -0.01852 -0.02412 -1.12818 D35 3.13168 0.00060 -0.00022 -0.03110 -0.03124 3.10043 D36 1.05496 0.00043 -0.00285 -0.02286 -0.02566 1.02930 D37 3.12247 -0.00111 -0.00734 -0.03558 -0.04322 3.07925 D38 1.07502 -0.00095 -0.00208 -0.04815 -0.05034 1.02468 D39 -1.00170 -0.00112 -0.00471 -0.03992 -0.04475 -1.04645 D40 -1.00827 0.00085 0.00617 0.03294 0.03936 -0.96890 D41 -3.12247 0.00111 0.00734 0.03558 0.04322 -3.07925 D42 1.10406 -0.00044 0.00548 0.01852 0.02412 1.12818 D43 1.03918 0.00070 0.00091 0.04551 0.04648 1.08566 D44 -1.07502 0.00095 0.00208 0.04815 0.05034 -1.02468 D45 -3.13168 -0.00060 0.00022 0.03110 0.03124 -3.10043 D46 3.11590 0.00087 0.00354 0.03727 0.04090 -3.12639 D47 1.00170 0.00112 0.00471 0.03992 0.04475 1.04645 D48 -1.05496 -0.00043 0.00285 0.02286 0.02566 -1.02930 D49 1.02966 0.00000 0.00087 -0.00581 -0.00496 1.02469 D50 3.12074 0.00005 0.00163 -0.00580 -0.00419 3.11656 D51 -1.06639 0.00003 0.00125 -0.00580 -0.00457 -1.07097 D52 -3.12074 -0.00005 -0.00163 0.00580 0.00419 -3.11656 D53 -1.02966 -0.00000 -0.00087 0.00581 0.00496 -1.02469 D54 1.06639 -0.00003 -0.00125 0.00580 0.00457 1.07097 D55 -1.04554 -0.00003 -0.00038 -0.00001 -0.00039 -1.04593 D56 1.04554 0.00003 0.00038 0.00001 0.00039 1.04593 D57 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008804 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.257807 0.001800 NO RMS Displacement 0.033569 0.001200 NO Predicted change in Energy=-2.428697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006640 0.048137 0.080555 2 6 0 0.044988 0.001049 1.517723 3 6 0 1.284559 0.048137 2.246818 4 6 0 2.293547 1.066336 1.634989 5 6 0 2.400041 0.928471 0.113995 6 6 0 1.011515 1.066336 -0.515894 7 1 0 1.041815 0.911060 -1.592707 8 1 0 0.618820 2.069840 -0.347160 9 1 0 2.778284 -0.073811 -0.111457 10 6 0 3.377870 1.949520 -0.468840 11 1 0 4.369047 1.827058 -0.032967 12 1 0 3.465995 1.827058 -1.548030 13 1 0 3.045638 2.970427 -0.270813 14 1 0 1.958318 2.069840 1.900134 15 1 0 3.255125 0.911060 2.120594 16 1 0 1.709249 -0.962012 2.110601 17 1 0 1.120091 0.182775 3.312190 18 1 0 -0.875416 -0.186823 2.066329 19 1 0 0.315207 -0.962012 -0.228202 20 1 0 -1.021981 0.182775 -0.281593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438866 0.000000 3 C 2.521882 1.438866 0.000000 4 C 2.957001 2.490905 1.558563 0.000000 5 C 2.562854 2.894277 2.562854 1.530938 0.000000 6 C 1.558563 2.490905 2.957001 2.503978 1.530938 7 H 2.154924 3.390657 3.942779 3.465395 2.181264 8 H 2.159033 2.843759 3.355475 2.782202 2.165210 9 H 2.794199 3.182882 2.794199 2.141256 1.094745 10 C 3.920714 4.341782 3.920714 2.526235 1.529178 11 H 4.724837 4.943322 4.228007 2.769201 2.169341 12 H 4.228007 4.943322 4.724837 3.476340 2.169341 13 H 4.240241 4.584754 4.240241 2.797014 2.175881 14 H 3.355475 2.843759 2.159033 1.090734 2.165210 15 H 3.942779 3.390657 2.154924 1.088373 2.181264 16 H 2.843548 2.012152 1.104227 2.163748 2.835059 17 H 3.425072 2.099758 1.086368 2.229502 3.524597 18 H 2.180201 1.087846 2.180201 3.434937 3.972922 19 H 1.104227 2.012152 2.843548 3.391092 2.835059 20 H 1.086368 2.099758 3.425072 3.930228 3.524597 6 7 8 9 10 6 C 0.000000 7 H 1.088373 0.000000 8 H 1.090734 1.753021 0.000000 9 H 2.141256 2.485840 3.051898 0.000000 10 C 2.526235 2.792603 2.764352 2.140349 0.000000 11 H 3.476340 3.787125 3.771189 2.479917 1.089685 12 H 2.769201 2.591852 3.099587 2.479917 1.089685 13 H 2.797014 3.162863 2.589659 3.060107 1.091716 14 H 2.782202 3.792451 2.616216 3.051898 2.764352 15 H 3.465395 4.322886 3.792451 2.485840 2.792603 16 H 3.391092 4.203375 4.052376 2.620931 4.232591 17 H 3.930228 4.959288 4.147665 3.812715 4.745011 18 H 3.434937 4.274303 3.626321 4.255003 5.392725 19 H 2.163748 2.428628 3.049338 2.620931 4.232591 20 H 2.229502 2.551209 2.501507 3.812715 4.745011 11 12 13 14 15 11 H 0.000000 12 H 1.763779 0.000000 13 H 1.765014 1.765014 0.000000 14 H 3.099587 3.771189 2.589659 0.000000 15 H 2.591852 3.787125 3.162863 1.753021 0.000000 16 H 4.410025 4.924495 4.787604 3.049338 2.428628 17 H 4.944639 5.641690 4.931191 2.501507 2.551209 18 H 5.997263 5.997263 5.550237 3.626321 4.274303 19 H 4.924495 4.410025 4.787604 4.052376 4.203375 20 H 5.641690 4.944639 4.931191 4.147665 4.959288 16 17 18 19 20 16 H 0.000000 17 H 1.761096 0.000000 18 H 2.698773 2.381349 0.000000 19 H 2.722748 3.806934 2.698773 0.000000 20 H 3.806934 4.183748 2.381349 1.761096 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.144937 -1.246888 1.260941 2 6 0 0.561034 -1.801167 -0.000000 3 6 0 0.144937 -1.246888 -1.260941 4 6 0 0.144937 0.311649 -1.251989 5 6 0 -0.527960 0.880424 0.000000 6 6 0 0.144937 0.311649 1.251989 7 1 0 -0.349809 0.647319 2.161443 8 1 0 1.181498 0.646453 1.308108 9 1 0 -1.574457 0.559006 -0.000000 10 6 0 -0.498618 2.409321 0.000000 11 1 0 -1.001767 2.804955 -0.881890 12 1 0 -1.001767 2.804955 0.881890 13 1 0 0.526985 2.783460 0.000000 14 1 0 1.181498 0.646453 -1.308108 15 1 0 -0.349809 0.647319 -2.161443 16 1 0 -0.903732 -1.577831 -1.361374 17 1 0 0.695524 -1.678860 -2.091874 18 1 0 1.118812 -2.735133 -0.000000 19 1 0 -0.903732 -1.577831 1.361374 20 1 0 0.695524 -1.678860 2.091874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3464927 2.2537185 1.6120231 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.5488428501 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.144937 -1.246888 1.260941 2 C 2 1.9255 1.100 0.561034 -1.801167 -0.000000 3 C 3 1.9255 1.100 0.144937 -1.246888 -1.260941 4 C 4 1.9255 1.100 0.144937 0.311649 -1.251989 5 C 5 1.9255 1.100 -0.527960 0.880424 0.000000 6 C 6 1.9255 1.100 0.144937 0.311649 1.251989 7 H 7 1.4430 1.100 -0.349809 0.647319 2.161443 8 H 8 1.4430 1.100 1.181498 0.646453 1.308108 9 H 9 1.4430 1.100 -1.574457 0.559006 0.000000 10 C 10 1.9255 1.100 -0.498618 2.409321 0.000000 11 H 11 1.4430 1.100 -1.001767 2.804955 -0.881890 12 H 12 1.4430 1.100 -1.001767 2.804955 0.881890 13 H 13 1.4430 1.100 0.526985 2.783460 0.000000 14 H 14 1.4430 1.100 1.181498 0.646453 -1.308108 15 H 15 1.4430 1.100 -0.349809 0.647319 -2.161443 16 H 16 1.4430 1.100 -0.903732 -1.577831 -1.361374 17 H 17 1.4430 1.100 0.695524 -1.678860 -2.091874 18 H 18 1.4430 1.100 1.118812 -2.735133 -0.000000 19 H 19 1.4430 1.100 -0.903732 -1.577831 1.361374 20 H 20 1.4430 1.100 0.695524 -1.678860 2.091874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 1.32D-05 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.000000 -0.000000 0.014065 Ang= 1.61 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5838075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1378. Iteration 1 A*A^-1 deviation from orthogonality is 4.21D-15 for 1365 641. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1378. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1370 180. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.431015069 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000823589 0.013628617 -0.001138566 2 6 -0.001528174 -0.018554975 0.000910867 3 6 0.001393276 0.013628617 -0.000182795 4 6 0.001284965 -0.002693028 0.000625729 5 6 -0.001402643 0.000105823 0.000836044 6 6 0.000060886 -0.002693028 -0.001427923 7 1 0.000882802 -0.000339932 -0.001140154 8 1 -0.000564431 0.001403044 -0.000015593 9 1 0.000725632 -0.000992060 -0.000432513 10 6 -0.000580947 0.000189477 0.000346273 11 1 0.001336260 -0.000112066 0.000531459 12 1 0.000168208 -0.000112066 -0.001428196 13 1 -0.000404460 0.000982155 0.000241078 14 1 -0.000254793 0.001403044 0.000503891 15 1 0.001422841 -0.000339932 -0.000234123 16 1 -0.000793521 -0.002962163 0.000202753 17 1 0.000421510 -0.000926103 0.001834264 18 1 -0.001022274 0.002272841 0.000609326 19 1 -0.000555831 -0.002962163 0.000601528 20 1 -0.001412898 -0.000926103 -0.001243348 ------------------------------------------------------------------- Cartesian Forces: Max 0.018554975 RMS 0.003639878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003406217 RMS 0.001110465 Search for a local minimum. Step number 3 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.94D-03 DEPred=-2.43D-03 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 8.4853D-01 1.4288D+00 Trust test= 7.99D-01 RLast= 4.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00263 0.00299 0.00428 0.00450 0.00669 Eigenvalues --- 0.01813 0.02007 0.03189 0.03680 0.03754 Eigenvalues --- 0.04506 0.04782 0.04923 0.05455 0.05499 Eigenvalues --- 0.05591 0.05856 0.05990 0.07483 0.08206 Eigenvalues --- 0.08286 0.08916 0.09270 0.10163 0.10363 Eigenvalues --- 0.12585 0.14273 0.15870 0.15992 0.16000 Eigenvalues --- 0.16011 0.16460 0.17967 0.21406 0.26074 Eigenvalues --- 0.27243 0.27815 0.28281 0.28502 0.28754 Eigenvalues --- 0.29288 0.31737 0.31808 0.31946 0.31976 Eigenvalues --- 0.31989 0.32008 0.32027 0.32090 0.32111 Eigenvalues --- 0.32141 0.32172 0.34479 0.36229 RFO step: Lambda=-4.29419748D-03 EMin= 2.62675814D-03 Quartic linear search produced a step of -0.00359. Iteration 1 RMS(Cart)= 0.03236037 RMS(Int)= 0.00442537 Iteration 2 RMS(Cart)= 0.00438008 RMS(Int)= 0.00179866 Iteration 3 RMS(Cart)= 0.00003431 RMS(Int)= 0.00179839 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00179839 ClnCor: largest displacement from symmetrization is 4.71D-09 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71906 0.00341 0.00018 -0.02659 -0.02699 2.69207 R2 2.94526 0.00013 -0.00006 0.01642 0.01636 2.96162 R3 2.08669 0.00239 -0.00002 0.01420 0.01418 2.10087 R4 2.05294 0.00162 0.00003 -0.00239 -0.00236 2.05058 R5 2.71906 0.00341 0.00018 -0.02659 -0.02699 2.69207 R6 2.05573 0.00078 -0.00000 0.00315 0.00315 2.05888 R7 2.94526 0.00013 -0.00006 0.01642 0.01636 2.96162 R8 2.08669 0.00239 -0.00002 0.01420 0.01418 2.10087 R9 2.05294 0.00162 0.00003 -0.00239 -0.00236 2.05058 R10 2.89305 0.00106 -0.00001 0.00266 0.00319 2.89624 R11 2.06119 0.00149 0.00003 -0.00158 -0.00155 2.05964 R12 2.05673 0.00120 0.00003 -0.00290 -0.00287 2.05386 R13 2.89305 0.00106 -0.00001 0.00266 0.00319 2.89624 R14 2.06877 0.00124 0.00002 -0.00141 -0.00138 2.06738 R15 2.88973 0.00109 0.00001 -0.00015 -0.00014 2.88959 R16 2.05673 0.00120 0.00003 -0.00290 -0.00287 2.05386 R17 2.06119 0.00149 0.00003 -0.00158 -0.00155 2.05964 R18 2.05921 0.00144 0.00003 -0.00166 -0.00163 2.05758 R19 2.05921 0.00144 0.00003 -0.00166 -0.00163 2.05758 R20 2.06304 0.00110 0.00002 -0.00153 -0.00151 2.06153 A1 1.96079 0.00180 -0.00007 0.05404 0.04744 2.00823 A2 1.81202 -0.00209 0.00008 -0.05110 -0.04854 1.76348 A3 1.95040 0.00000 -0.00013 0.04390 0.04269 1.99309 A4 1.87572 0.00023 0.00014 -0.04371 -0.04213 1.83359 A5 1.98451 0.00018 -0.00004 0.01208 0.01002 1.99453 A6 1.86772 -0.00045 0.00005 -0.03109 -0.03109 1.83663 A7 2.13644 -0.00197 -0.00011 0.05059 0.03811 2.17455 A8 2.07032 0.00114 0.00006 -0.01315 -0.01883 2.05149 A9 2.07032 0.00114 0.00006 -0.01315 -0.01883 2.05149 A10 1.96079 0.00180 -0.00007 0.05404 0.04744 2.00823 A11 1.81202 -0.00209 0.00008 -0.05110 -0.04854 1.76348 A12 1.95040 0.00000 -0.00013 0.04390 0.04269 1.99309 A13 1.87572 0.00023 0.00014 -0.04371 -0.04213 1.83359 A14 1.98451 0.00018 -0.00004 0.01208 0.01002 1.99453 A15 1.86772 -0.00045 0.00005 -0.03109 -0.03109 1.83663 A16 1.95650 -0.00038 -0.00000 0.00339 0.00070 1.95720 A17 1.88247 -0.00008 0.00006 -0.01884 -0.01822 1.86425 A18 1.87927 0.00072 0.00004 -0.00715 -0.00600 1.87328 A19 1.92382 0.00022 -0.00003 0.00546 0.00612 1.92994 A20 1.94870 -0.00045 -0.00005 0.01230 0.01298 1.96167 A21 1.86956 0.00001 -0.00001 0.00359 0.00300 1.87255 A22 1.91513 0.00117 -0.00005 0.00941 0.00833 1.92346 A23 1.88713 -0.00024 0.00000 0.00590 0.00578 1.89291 A24 1.94230 -0.00052 0.00002 -0.01025 -0.00961 1.93269 A25 1.88713 -0.00024 0.00000 0.00590 0.00578 1.89291 A26 1.94230 -0.00052 0.00002 -0.01025 -0.00961 1.93269 A27 1.88798 0.00035 0.00001 0.00009 -0.00005 1.88792 A28 1.95650 -0.00038 -0.00000 0.00339 0.00070 1.95720 A29 1.87927 0.00072 0.00004 -0.00715 -0.00600 1.87328 A30 1.88247 -0.00008 0.00006 -0.01884 -0.01822 1.86425 A31 1.94870 -0.00045 -0.00005 0.01230 0.01298 1.96167 A32 1.92382 0.00022 -0.00003 0.00546 0.00612 1.92994 A33 1.86956 0.00001 -0.00001 0.00359 0.00300 1.87255 A34 1.93280 0.00012 0.00002 -0.00489 -0.00488 1.92792 A35 1.93280 0.00012 0.00002 -0.00489 -0.00488 1.92792 A36 1.93978 -0.00019 -0.00000 -0.00092 -0.00093 1.93886 A37 1.88594 -0.00008 -0.00002 0.00633 0.00630 1.89224 A38 1.88530 0.00001 -0.00001 0.00246 0.00245 1.88775 A39 1.88530 0.00001 -0.00001 0.00246 0.00245 1.88775 D1 -0.70638 0.00302 -0.00021 0.24711 0.24855 -0.45783 D2 2.55555 -0.00009 -0.00070 0.01020 0.01093 2.56648 D3 1.31489 0.00293 -0.00003 0.19164 0.19158 1.50647 D4 -1.70636 -0.00018 -0.00053 -0.04527 -0.04604 -1.75240 D5 -2.96125 0.00124 0.00001 0.14700 0.14633 -2.81492 D6 0.30068 -0.00186 -0.00048 -0.08991 -0.09130 0.20939 D7 0.81226 -0.00110 0.00018 -0.11923 -0.11964 0.69262 D8 2.96224 -0.00141 0.00014 -0.10653 -0.10703 2.85521 D9 -1.30874 -0.00107 0.00018 -0.11548 -0.11551 -1.42425 D10 -1.17021 0.00035 0.00004 -0.06050 -0.05990 -1.23011 D11 0.97977 0.00003 0.00000 -0.04780 -0.04729 0.93248 D12 2.99197 0.00037 0.00005 -0.05675 -0.05577 2.93620 D13 3.04928 0.00064 -0.00009 0.00014 -0.00021 3.04907 D14 -1.08392 0.00033 -0.00013 0.01285 0.01239 -1.07153 D15 0.92828 0.00067 -0.00009 0.00390 0.00391 0.93220 D16 0.70638 -0.00302 0.00021 -0.24711 -0.24855 0.45783 D17 -1.31489 -0.00293 0.00003 -0.19164 -0.19158 -1.50647 D18 2.96125 -0.00124 -0.00001 -0.14700 -0.14633 2.81492 D19 -2.55555 0.00009 0.00070 -0.01020 -0.01093 -2.56648 D20 1.70636 0.00018 0.00053 0.04527 0.04604 1.75240 D21 -0.30068 0.00186 0.00048 0.08991 0.09130 -0.20939 D22 -0.81226 0.00110 -0.00018 0.11923 0.11964 -0.69262 D23 1.30874 0.00107 -0.00018 0.11548 0.11551 1.42425 D24 -2.96224 0.00141 -0.00014 0.10653 0.10703 -2.85521 D25 1.17021 -0.00035 -0.00004 0.06050 0.05990 1.23011 D26 -2.99197 -0.00037 -0.00005 0.05675 0.05577 -2.93620 D27 -0.97977 -0.00003 -0.00000 0.04780 0.04729 -0.93248 D28 -3.04928 -0.00064 0.00009 -0.00014 0.00021 -3.04907 D29 -0.92828 -0.00067 0.00009 -0.00390 -0.00391 -0.93220 D30 1.08392 -0.00033 0.00013 -0.01285 -0.01239 1.07153 D31 0.96890 -0.00021 0.00014 -0.01392 -0.01459 0.95432 D32 -1.08566 -0.00044 0.00017 -0.02965 -0.02971 -1.11538 D33 3.12639 -0.00041 0.00015 -0.02742 -0.02759 3.09880 D34 -1.12818 -0.00000 0.00009 0.00396 0.00385 -1.12434 D35 3.10043 -0.00023 0.00011 -0.01177 -0.01128 3.08915 D36 1.02930 -0.00021 0.00009 -0.00954 -0.00916 1.02014 D37 3.07925 0.00013 0.00016 -0.01200 -0.01256 3.06669 D38 1.02468 -0.00010 0.00018 -0.02774 -0.02769 0.99700 D39 -1.04645 -0.00008 0.00016 -0.02551 -0.02556 -1.07201 D40 -0.96890 0.00021 -0.00014 0.01392 0.01459 -0.95432 D41 -3.07925 -0.00013 -0.00016 0.01200 0.01256 -3.06669 D42 1.12818 0.00000 -0.00009 -0.00396 -0.00385 1.12434 D43 1.08566 0.00044 -0.00017 0.02965 0.02971 1.11538 D44 -1.02468 0.00010 -0.00018 0.02774 0.02769 -0.99700 D45 -3.10043 0.00023 -0.00011 0.01177 0.01128 -3.08915 D46 -3.12639 0.00041 -0.00015 0.02742 0.02759 -3.09880 D47 1.04645 0.00008 -0.00016 0.02551 0.02556 1.07201 D48 -1.02930 0.00021 -0.00009 0.00954 0.00916 -1.02014 D49 1.02469 -0.00041 0.00002 0.00048 0.00064 1.02534 D50 3.11656 -0.00035 0.00002 0.00202 0.00218 3.11874 D51 -1.07097 -0.00038 0.00002 0.00125 0.00141 -1.06956 D52 -3.11656 0.00035 -0.00002 -0.00202 -0.00218 -3.11874 D53 -1.02469 0.00041 -0.00002 -0.00048 -0.00064 -1.02534 D54 1.07097 0.00038 -0.00002 -0.00125 -0.00141 1.06956 D55 -1.04593 -0.00003 0.00000 -0.00077 -0.00077 -1.04670 D56 1.04593 0.00003 -0.00000 0.00077 0.00077 1.04670 D57 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.003406 0.000450 NO RMS Force 0.001110 0.000300 NO Maximum Displacement 0.185467 0.001800 NO RMS Displacement 0.034517 0.001200 NO Predicted change in Energy=-3.173185D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027417 0.081578 0.092553 2 6 0 0.070549 -0.097096 1.502487 3 6 0 1.264122 0.081578 2.259385 4 6 0 2.304399 1.073240 1.634391 5 6 0 2.402900 0.923412 0.112290 6 6 0 1.017203 1.073240 -0.525155 7 1 0 1.033846 0.899193 -1.597854 8 1 0 0.629162 2.079256 -0.366206 9 1 0 2.781507 -0.077883 -0.113378 10 6 0 3.380102 1.945165 -0.470170 11 1 0 4.368564 1.819699 -0.031151 12 1 0 3.464168 1.819699 -1.548469 13 1 0 3.046724 2.964710 -0.271460 14 1 0 1.979991 2.079256 1.900098 15 1 0 3.255862 0.899193 2.130052 16 1 0 1.729495 -0.923495 2.163464 17 1 0 1.099769 0.219282 3.323111 18 1 0 -0.851960 -0.280591 2.052348 19 1 0 0.278341 -0.923495 -0.271157 20 1 0 -1.041255 0.219282 -0.268913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424583 0.000000 3 C 2.522546 1.424583 0.000000 4 C 2.966146 2.525307 1.567223 0.000000 5 C 2.572065 2.900681 2.572065 1.532625 0.000000 6 C 1.567223 2.525307 2.966146 2.514063 1.532625 7 H 2.156907 3.395976 3.949660 3.477356 2.190774 8 H 2.152271 2.922426 3.359706 2.796583 2.170503 9 H 2.820972 3.156055 2.820972 2.146488 1.094012 10 C 3.924385 4.360660 3.924385 2.519239 1.529105 11 H 4.728743 4.949655 4.231451 2.755360 2.165118 12 H 4.231451 4.949655 4.728743 3.468841 2.165118 13 H 4.230283 4.623761 4.230283 2.785852 2.174550 14 H 3.359706 2.922426 2.152271 1.089913 2.170503 15 H 3.949660 3.395976 2.156907 1.086855 2.190774 16 H 2.895787 1.967722 1.111730 2.144151 2.841101 17 H 3.424327 2.115197 1.085121 2.243246 3.536003 18 H 2.156811 1.089513 2.156811 3.459790 3.975873 19 H 1.111730 1.967722 2.895787 3.423883 2.841101 20 H 1.085121 2.115197 3.424327 3.942741 3.536003 6 7 8 9 10 6 C 0.000000 7 H 1.086855 0.000000 8 H 1.089913 1.753075 0.000000 9 H 2.146488 2.492522 3.057738 0.000000 10 C 2.519239 2.805467 2.756168 2.139706 0.000000 11 H 3.468841 3.797661 3.763344 2.475142 1.088824 12 H 2.755360 2.599275 3.082592 2.475142 1.088824 13 H 2.785852 3.174485 2.576356 3.058219 1.090916 14 H 2.796583 3.810959 2.638347 3.057738 2.756168 15 H 3.477356 4.339889 3.810959 2.492522 2.805467 16 H 3.423883 4.237172 4.077558 2.646846 4.229627 17 H 3.942741 4.968151 4.158369 3.837447 4.750534 18 H 3.459790 4.274591 3.689445 4.234801 5.406241 19 H 2.144151 2.377626 3.024669 2.646846 4.229627 20 H 2.243246 2.556249 2.501851 3.837447 4.750534 11 12 13 14 15 11 H 0.000000 12 H 1.766405 0.000000 13 H 1.765237 1.765237 0.000000 14 H 3.082592 3.763344 2.576356 0.000000 15 H 2.599275 3.797661 3.174485 1.753075 0.000000 16 H 4.393874 4.930785 4.773058 3.024669 2.377626 17 H 4.949488 5.646592 4.924322 2.501851 2.556249 18 H 6.000504 6.000504 5.579588 3.689445 4.274591 19 H 4.930785 4.393874 4.773058 4.077558 4.237172 20 H 5.646592 4.949488 4.924322 4.158369 4.968151 16 17 18 19 20 16 H 0.000000 17 H 1.745645 0.000000 18 H 2.662627 2.382007 0.000000 19 H 2.834295 3.859980 2.662627 0.000000 20 H 3.859980 4.181700 2.382007 1.745645 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.154793 -1.246690 1.261273 2 6 0 0.419965 -1.853577 -0.000000 3 6 0 0.154793 -1.246690 -1.261273 4 6 0 0.154793 0.320527 -1.257031 5 6 0 -0.507877 0.894706 0.000000 6 6 0 0.154793 0.320527 1.257031 7 1 0 -0.336547 0.646759 2.169944 8 1 0 1.196211 0.635960 1.319173 9 1 0 -1.562125 0.602436 0.000000 10 6 0 -0.436513 2.422145 0.000000 11 1 0 -0.928695 2.826183 -0.883202 12 1 0 -0.928695 2.826183 0.883202 13 1 0 0.598551 2.766734 0.000000 14 1 0 1.196211 0.635960 -1.319173 15 1 0 -0.336547 0.646759 -2.169944 16 1 0 -0.907506 -1.535076 -1.417147 17 1 0 0.695369 -1.690611 -2.090850 18 1 0 0.957420 -2.801301 -0.000000 19 1 0 -0.907506 -1.535076 1.417147 20 1 0 0.695369 -1.690611 2.090850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408415 2.2453159 1.6007001 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1978537285 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.154793 -1.246690 1.261273 2 C 2 1.9255 1.100 0.419965 -1.853577 -0.000000 3 C 3 1.9255 1.100 0.154793 -1.246690 -1.261273 4 C 4 1.9255 1.100 0.154793 0.320527 -1.257031 5 C 5 1.9255 1.100 -0.507877 0.894706 0.000000 6 C 6 1.9255 1.100 0.154793 0.320527 1.257031 7 H 7 1.4430 1.100 -0.336547 0.646759 2.169944 8 H 8 1.4430 1.100 1.196211 0.635960 1.319173 9 H 9 1.4430 1.100 -1.562125 0.602436 0.000000 10 C 10 1.9255 1.100 -0.436513 2.422145 0.000000 11 H 11 1.4430 1.100 -0.928695 2.826183 -0.883202 12 H 12 1.4430 1.100 -0.928695 2.826183 0.883202 13 H 13 1.4430 1.100 0.598551 2.766734 0.000000 14 H 14 1.4430 1.100 1.196211 0.635960 -1.319173 15 H 15 1.4430 1.100 -0.336547 0.646759 -2.169944 16 H 16 1.4430 1.100 -0.907506 -1.535076 -1.417147 17 H 17 1.4430 1.100 0.695369 -1.690611 -2.090850 18 H 18 1.4430 1.100 0.957420 -2.801301 -0.000000 19 H 19 1.4430 1.100 -0.907506 -1.535076 1.417147 20 H 20 1.4430 1.100 0.695369 -1.690611 2.090850 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.64D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999893 -0.000000 -0.000000 0.014608 Ang= 1.67 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5930508. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1383. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1402 213. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1383. Iteration 1 A^-1*A deviation from orthogonality is 1.04D-15 for 1133 757. Error on total polarization charges = 0.00952 SCF Done: E(RB3LYP) = -274.430563644 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0049 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.015313724 0.001701335 -0.014384557 2 6 -0.018069057 0.017519193 0.010770051 3 6 0.019937619 0.001701335 -0.006626987 4 6 -0.008722355 -0.005858014 0.002400317 5 6 -0.001412240 0.003313681 0.000841765 6 6 -0.006260675 -0.005858014 0.006530310 7 1 0.002243527 -0.000176153 -0.001716412 8 1 0.000457563 0.002540625 -0.000090513 9 1 0.000460794 -0.001401633 -0.000274656 10 6 -0.000550897 -0.001222732 0.000328362 11 1 0.002180521 0.000227976 0.000175155 12 1 0.000883241 0.000227976 -0.002001308 13 1 -0.000462822 0.001341352 0.000275865 14 1 0.000297285 0.002540625 -0.000359414 15 1 0.002577035 -0.000176153 -0.001156882 16 1 -0.000733417 -0.003405901 0.002363763 17 1 -0.003593253 -0.000331732 0.001840856 18 1 0.001210049 -0.008946133 -0.000721249 19 1 -0.002428062 -0.003405901 -0.000479365 20 1 -0.003328581 -0.000331732 0.002284899 ------------------------------------------------------------------- Cartesian Forces: Max 0.019937619 RMS 0.005887307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008331473 RMS 0.001981810 Search for a local minimum. Step number 4 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 4.51D-04 DEPred=-3.17D-03 R=-1.42D-01 Trust test=-1.42D-01 RLast= 6.24D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00263 0.00390 0.00503 0.01497 Eigenvalues --- 0.01883 0.02881 0.03137 0.03443 0.03670 Eigenvalues --- 0.04554 0.04742 0.04935 0.05485 0.05544 Eigenvalues --- 0.05606 0.05865 0.06045 0.07571 0.08231 Eigenvalues --- 0.08349 0.09181 0.09542 0.10418 0.11379 Eigenvalues --- 0.12997 0.14448 0.15888 0.15996 0.16000 Eigenvalues --- 0.16030 0.17015 0.18597 0.21266 0.26639 Eigenvalues --- 0.27373 0.27835 0.28301 0.28550 0.28874 Eigenvalues --- 0.29258 0.31747 0.31800 0.31946 0.31974 Eigenvalues --- 0.31989 0.32008 0.32027 0.32090 0.32111 Eigenvalues --- 0.32141 0.32170 0.34113 0.34642 RFO step: Lambda=-1.79691490D-03 EMin= 2.18005372D-03 Quartic linear search produced a step of -0.55762. Iteration 1 RMS(Cart)= 0.02685725 RMS(Int)= 0.00223869 Iteration 2 RMS(Cart)= 0.00172632 RMS(Int)= 0.00093847 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00093847 ClnCor: largest displacement from symmetrization is 1.60D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69207 0.00833 0.01505 0.00943 0.02545 2.71753 R2 2.96162 -0.00515 -0.00912 -0.00289 -0.01203 2.94959 R3 2.10087 0.00259 -0.00791 0.00961 0.00170 2.10257 R4 2.05058 0.00230 0.00131 0.00384 0.00515 2.05573 R5 2.69207 0.00833 0.01505 0.00943 0.02545 2.71753 R6 2.05888 0.00011 -0.00176 0.00179 0.00003 2.05891 R7 2.96162 -0.00515 -0.00912 -0.00289 -0.01203 2.94959 R8 2.10087 0.00259 -0.00791 0.00961 0.00170 2.10257 R9 2.05058 0.00230 0.00131 0.00384 0.00515 2.05573 R10 2.89624 -0.00092 -0.00178 -0.00004 -0.00272 2.89352 R11 2.05964 0.00217 0.00087 0.00384 0.00471 2.06435 R12 2.05386 0.00175 0.00160 0.00226 0.00386 2.05772 R13 2.89624 -0.00092 -0.00178 -0.00004 -0.00272 2.89352 R14 2.06738 0.00148 0.00077 0.00261 0.00338 2.07076 R15 2.88959 0.00219 0.00008 0.00510 0.00518 2.89477 R16 2.05386 0.00175 0.00160 0.00226 0.00386 2.05772 R17 2.05964 0.00217 0.00087 0.00384 0.00471 2.06435 R18 2.05758 0.00201 0.00091 0.00351 0.00441 2.06199 R19 2.05758 0.00201 0.00091 0.00351 0.00441 2.06199 R20 2.06153 0.00148 0.00084 0.00229 0.00313 2.06467 A1 2.00823 0.00036 -0.02645 0.02336 0.00163 2.00985 A2 1.76348 -0.00007 0.02707 -0.03079 -0.00511 1.75837 A3 1.99309 -0.00323 -0.02380 -0.00031 -0.02430 1.96879 A4 1.83359 0.00191 0.02349 0.00071 0.02314 1.85673 A5 1.99453 0.00215 -0.00558 0.01457 0.00954 2.00407 A6 1.83663 -0.00102 0.01734 -0.01961 -0.00240 1.83423 A7 2.17455 -0.00503 -0.02125 -0.00305 -0.02018 2.15437 A8 2.05149 0.00271 0.01050 0.00427 0.01184 2.06332 A9 2.05149 0.00271 0.01050 0.00427 0.01184 2.06332 A10 2.00823 0.00036 -0.02645 0.02336 0.00163 2.00985 A11 1.76348 -0.00007 0.02707 -0.03079 -0.00511 1.75837 A12 1.99309 -0.00323 -0.02380 -0.00031 -0.02430 1.96879 A13 1.83359 0.00191 0.02349 0.00071 0.02314 1.85673 A14 1.99453 0.00215 -0.00558 0.01457 0.00954 2.00407 A15 1.83663 -0.00102 0.01734 -0.01961 -0.00240 1.83423 A16 1.95720 0.00157 -0.00039 0.00579 0.00667 1.96386 A17 1.86425 0.00027 0.01016 0.00139 0.01119 1.87544 A18 1.87328 0.00074 0.00335 0.00450 0.00748 1.88075 A19 1.92994 -0.00072 -0.00341 -0.00327 -0.00682 1.92313 A20 1.96167 -0.00216 -0.00724 -0.00826 -0.01614 1.94553 A21 1.87255 0.00041 -0.00167 0.00027 -0.00129 1.87127 A22 1.92346 0.00063 -0.00464 0.00521 0.00103 1.92449 A23 1.89291 -0.00034 -0.00323 0.00017 -0.00309 1.88982 A24 1.93269 -0.00002 0.00536 -0.00248 0.00267 1.93536 A25 1.89291 -0.00034 -0.00323 0.00017 -0.00309 1.88982 A26 1.93269 -0.00002 0.00536 -0.00248 0.00267 1.93536 A27 1.88792 0.00005 0.00003 -0.00061 -0.00050 1.88743 A28 1.95720 0.00157 -0.00039 0.00579 0.00667 1.96386 A29 1.87328 0.00074 0.00335 0.00450 0.00748 1.88075 A30 1.86425 0.00027 0.01016 0.00139 0.01119 1.87544 A31 1.96167 -0.00216 -0.00724 -0.00826 -0.01614 1.94553 A32 1.92994 -0.00072 -0.00341 -0.00327 -0.00682 1.92313 A33 1.87255 0.00041 -0.00167 0.00027 -0.00129 1.87127 A34 1.92792 0.00104 0.00272 0.00237 0.00509 1.93301 A35 1.92792 0.00104 0.00272 0.00237 0.00509 1.93301 A36 1.93886 -0.00046 0.00052 -0.00254 -0.00202 1.93684 A37 1.89224 -0.00101 -0.00351 -0.00098 -0.00450 1.88774 A38 1.88775 -0.00034 -0.00137 -0.00066 -0.00202 1.88573 A39 1.88775 -0.00034 -0.00137 -0.00066 -0.00202 1.88573 D1 -0.45783 -0.00235 -0.13860 0.11920 -0.02017 -0.47800 D2 2.56648 0.00200 -0.00609 0.17610 0.16925 2.73574 D3 1.50647 -0.00001 -0.10683 0.11141 0.00474 1.51121 D4 -1.75240 0.00435 0.02567 0.16832 0.19416 -1.55824 D5 -2.81492 -0.00251 -0.08160 0.07099 -0.01013 -2.82505 D6 0.20939 0.00184 0.05091 0.12790 0.17929 0.38868 D7 0.69262 0.00171 0.06671 -0.05743 0.01021 0.70284 D8 2.85521 0.00052 0.05968 -0.06092 -0.00056 2.85465 D9 -1.42425 0.00148 0.06441 -0.05779 0.00711 -1.41714 D10 -1.23011 0.00049 0.03340 -0.03175 0.00159 -1.22852 D11 0.93248 -0.00069 0.02637 -0.03524 -0.00919 0.92329 D12 2.93620 0.00026 0.03110 -0.03211 -0.00151 2.93469 D13 3.04907 -0.00055 0.00012 -0.01587 -0.01530 3.03377 D14 -1.07153 -0.00173 -0.00691 -0.01936 -0.02607 -1.09760 D15 0.93220 -0.00078 -0.00218 -0.01623 -0.01840 0.91380 D16 0.45783 0.00235 0.13860 -0.11920 0.02017 0.47800 D17 -1.50647 0.00001 0.10683 -0.11141 -0.00474 -1.51121 D18 2.81492 0.00251 0.08160 -0.07099 0.01013 2.82505 D19 -2.56648 -0.00200 0.00609 -0.17610 -0.16925 -2.73574 D20 1.75240 -0.00435 -0.02567 -0.16832 -0.19416 1.55824 D21 -0.20939 -0.00184 -0.05091 -0.12790 -0.17929 -0.38868 D22 -0.69262 -0.00171 -0.06671 0.05743 -0.01021 -0.70284 D23 1.42425 -0.00148 -0.06441 0.05779 -0.00711 1.41714 D24 -2.85521 -0.00052 -0.05968 0.06092 0.00056 -2.85465 D25 1.23011 -0.00049 -0.03340 0.03175 -0.00159 1.22852 D26 -2.93620 -0.00026 -0.03110 0.03211 0.00151 -2.93469 D27 -0.93248 0.00069 -0.02637 0.03524 0.00919 -0.92329 D28 -3.04907 0.00055 -0.00012 0.01587 0.01530 -3.03377 D29 -0.93220 0.00078 0.00218 0.01623 0.01840 -0.91380 D30 1.07153 0.00173 0.00691 0.01936 0.02607 1.09760 D31 0.95432 -0.00018 0.00813 -0.01411 -0.00577 0.94854 D32 -1.11538 0.00006 0.01657 -0.01745 -0.00077 -1.11614 D33 3.09880 0.00022 0.01539 -0.01536 0.00017 3.09897 D34 -1.12434 -0.00107 -0.00215 -0.01747 -0.01969 -1.14403 D35 3.08915 -0.00082 0.00629 -0.02081 -0.01469 3.07447 D36 1.02014 -0.00067 0.00511 -0.01872 -0.01375 1.00640 D37 3.06669 0.00036 0.00700 -0.01002 -0.00295 3.06375 D38 0.99700 0.00060 0.01544 -0.01336 0.00206 0.99906 D39 -1.07201 0.00076 0.01425 -0.01127 0.00300 -1.06902 D40 -0.95432 0.00018 -0.00813 0.01411 0.00577 -0.94854 D41 -3.06669 -0.00036 -0.00700 0.01002 0.00295 -3.06375 D42 1.12434 0.00107 0.00215 0.01747 0.01969 1.14403 D43 1.11538 -0.00006 -0.01657 0.01745 0.00077 1.11614 D44 -0.99700 -0.00060 -0.01544 0.01336 -0.00206 -0.99906 D45 -3.08915 0.00082 -0.00629 0.02081 0.01469 -3.07447 D46 -3.09880 -0.00022 -0.01539 0.01536 -0.00017 -3.09897 D47 1.07201 -0.00076 -0.01425 0.01127 -0.00300 1.06902 D48 -1.02014 0.00067 -0.00511 0.01872 0.01375 -1.00640 D49 1.02534 -0.00043 -0.00036 -0.00253 -0.00302 1.02232 D50 3.11874 -0.00035 -0.00121 -0.00068 -0.00202 3.11672 D51 -1.06956 -0.00039 -0.00079 -0.00161 -0.00252 -1.07207 D52 -3.11874 0.00035 0.00121 0.00068 0.00202 -3.11672 D53 -1.02534 0.00043 0.00036 0.00253 0.00302 -1.02232 D54 1.06956 0.00039 0.00079 0.00161 0.00252 1.07207 D55 -1.04670 -0.00004 0.00043 -0.00092 -0.00050 -1.04720 D56 1.04670 0.00004 -0.00043 0.00092 0.00050 1.04720 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008331 0.000450 NO RMS Force 0.001982 0.000300 NO Maximum Displacement 0.240560 0.001800 NO RMS Displacement 0.026543 0.001200 NO Predicted change in Energy=-2.025486D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030862 0.095585 0.088652 2 6 0 0.050339 -0.072538 1.514533 3 6 0 1.265914 0.095585 2.264271 4 6 0 2.304291 1.075542 1.633607 5 6 0 2.402112 0.927266 0.112761 6 6 0 1.017842 1.075542 -0.524686 7 1 0 1.052069 0.896064 -1.598146 8 1 0 0.642279 2.090882 -0.378453 9 1 0 2.777754 -0.077492 -0.111141 10 6 0 3.385141 1.945539 -0.473174 11 1 0 4.377007 1.821414 -0.035653 12 1 0 3.472144 1.821414 -1.553754 13 1 0 3.053567 2.967653 -0.275539 14 1 0 1.997003 2.090882 1.894386 15 1 0 3.264788 0.896064 2.114161 16 1 0 1.704494 -0.923450 2.179656 17 1 0 1.088727 0.240306 3.327790 18 1 0 -0.840118 -0.407889 2.045290 19 1 0 0.252205 -0.923450 -0.256869 20 1 0 -1.050623 0.240306 -0.261427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438053 0.000000 3 C 2.532775 1.438053 0.000000 4 C 2.966503 2.532305 1.560858 0.000000 5 C 2.571310 2.914689 2.571310 1.531185 0.000000 6 C 1.560858 2.532305 2.966503 2.512604 1.531185 7 H 2.158424 3.410341 3.950286 3.470518 2.179630 8 H 2.156969 2.934992 3.369588 2.800283 2.166173 9 H 2.821028 3.175159 2.821028 2.144247 1.095799 10 C 3.925183 4.375446 3.925183 2.522629 1.531844 11 H 4.735319 4.970935 4.236394 2.763857 2.172957 12 H 4.236394 4.970935 4.735319 3.475553 2.172957 13 H 4.230261 4.633195 4.230261 2.790400 2.176775 14 H 3.369588 2.934992 2.156969 1.092404 2.166173 15 H 3.950286 3.410341 2.158424 1.088898 2.179630 16 H 2.902101 1.975517 1.112630 2.157289 2.860747 17 H 3.430225 2.112823 1.087847 2.246213 3.540241 18 H 2.176422 1.089530 2.176422 3.501051 4.003668 19 H 1.112630 1.975517 2.902101 3.432336 2.860747 20 H 1.087847 2.112823 3.430225 3.942616 3.540241 6 7 8 9 10 6 C 0.000000 7 H 1.088898 0.000000 8 H 1.092404 1.755895 0.000000 9 H 2.144247 2.477293 3.055087 0.000000 10 C 2.522629 2.794671 2.748344 2.143045 0.000000 11 H 3.475553 3.788518 3.760096 2.483778 1.091160 12 H 2.763857 2.591333 3.076050 2.483778 1.091160 13 H 2.790400 3.169663 2.567806 3.062026 1.092574 14 H 2.800283 3.810285 2.645955 3.055087 2.748344 15 H 3.470518 4.321729 3.810285 2.477293 2.794671 16 H 3.432336 4.243592 4.093705 2.667449 4.253608 17 H 3.942616 4.969528 4.166556 3.844484 4.756960 18 H 3.501051 4.307584 3.783634 4.224731 5.452898 19 H 2.157289 2.397798 3.041897 2.667449 4.253608 20 H 2.246213 2.576461 2.510826 3.844484 4.756960 11 12 13 14 15 11 H 0.000000 12 H 1.767316 0.000000 13 H 1.767174 1.767174 0.000000 14 H 3.076050 3.760096 2.567806 0.000000 15 H 2.591333 3.788518 3.169663 1.755895 0.000000 16 H 4.425404 4.959558 4.794649 3.041897 2.397798 17 H 4.962402 5.657742 4.927778 2.510826 2.576461 18 H 6.043054 6.043054 5.651664 3.783634 4.307584 19 H 4.959558 4.425404 4.794649 4.093705 4.243592 20 H 5.657742 4.962402 4.927778 4.166556 4.969528 16 17 18 19 20 16 H 0.000000 17 H 1.746914 0.000000 18 H 2.599789 2.405288 0.000000 19 H 2.836512 3.860555 2.599789 0.000000 20 H 3.860555 4.178433 2.405288 1.746914 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.152935 -1.241696 1.266387 2 6 0 0.436643 -1.861187 -0.000000 3 6 0 0.152935 -1.241696 -1.266387 4 6 0 0.152935 0.319130 -1.256302 5 6 0 -0.504114 0.897506 0.000000 6 6 0 0.152935 0.319130 1.256302 7 1 0 -0.350288 0.657112 2.160865 8 1 0 1.192766 0.647237 1.322977 9 1 0 -1.560718 0.607049 0.000000 10 6 0 -0.430063 2.427560 0.000000 11 1 0 -0.920954 2.838417 -0.883658 12 1 0 -0.920954 2.838417 0.883658 13 1 0 0.607840 2.768845 0.000000 14 1 0 1.192766 0.647237 -1.322977 15 1 0 -0.350288 0.657112 -2.160865 16 1 0 -0.903950 -1.554546 -1.418256 17 1 0 0.703009 -1.693118 -2.089216 18 1 0 0.826473 -2.878589 -0.000000 19 1 0 -0.903950 -1.554546 1.418256 20 1 0 0.703009 -1.693118 2.089216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3372875 2.2356357 1.5942259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.6581900362 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.152935 -1.241696 1.266387 2 C 2 1.9255 1.100 0.436643 -1.861187 -0.000000 3 C 3 1.9255 1.100 0.152935 -1.241696 -1.266387 4 C 4 1.9255 1.100 0.152935 0.319130 -1.256302 5 C 5 1.9255 1.100 -0.504114 0.897506 0.000000 6 C 6 1.9255 1.100 0.152935 0.319130 1.256302 7 H 7 1.4430 1.100 -0.350288 0.657112 2.160865 8 H 8 1.4430 1.100 1.192766 0.647237 1.322977 9 H 9 1.4430 1.100 -1.560718 0.607049 0.000000 10 C 10 1.9255 1.100 -0.430063 2.427560 0.000000 11 H 11 1.4430 1.100 -0.920954 2.838417 -0.883658 12 H 12 1.4430 1.100 -0.920954 2.838417 0.883658 13 H 13 1.4430 1.100 0.607840 2.768845 0.000000 14 H 14 1.4430 1.100 1.192766 0.647237 -1.322977 15 H 15 1.4430 1.100 -0.350288 0.657112 -2.160865 16 H 16 1.4430 1.100 -0.903950 -1.554546 -1.418256 17 H 17 1.4430 1.100 0.703009 -1.693118 -2.089216 18 H 18 1.4430 1.100 0.826473 -2.878589 -0.000000 19 H 19 1.4430 1.100 -0.903950 -1.554546 1.418256 20 H 20 1.4430 1.100 0.703009 -1.693118 2.089216 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 9.82D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999870 -0.000000 0.000000 0.016118 Ang= 1.85 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001474 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') Virtual (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A') (A') (A") (A') (A") (A") 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Inv3: Mode=1 IEnd= 5922075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 806. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1381 378. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 806. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 663 378. Error on total polarization charges = 0.00957 SCF Done: E(RB3LYP) = -274.433564728 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.011577643 0.008657710 -0.004210575 2 6 -0.003084433 -0.002363327 0.001838474 3 6 0.009211281 0.008657710 -0.008180652 4 6 -0.006312577 -0.004219921 0.004464614 5 6 0.000179361 0.001405360 -0.000106908 6 6 -0.006930061 -0.004219921 0.003428653 7 1 0.001014100 0.000105255 -0.000722274 8 1 0.000186715 0.000876331 -0.000356603 9 1 0.000321313 -0.000531256 -0.000191518 10 6 -0.000500990 -0.001105203 0.000298615 11 1 0.000623532 0.000033693 0.000017248 12 1 0.000281452 0.000033693 -0.000556664 13 1 -0.000194257 0.000444211 0.000115787 14 1 0.000402491 0.000876331 0.000005407 15 1 0.001117735 0.000105255 -0.000548405 16 1 -0.002533856 -0.003064413 0.002020322 17 1 -0.001344192 -0.000601270 0.001331240 18 1 0.000777623 -0.001424552 -0.000463502 19 1 -0.002982468 -0.003064413 0.001267679 20 1 -0.001810411 -0.000601270 0.000549059 ------------------------------------------------------------------- Cartesian Forces: Max 0.011577643 RMS 0.003385360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006380570 RMS 0.001183326 Search for a local minimum. Step number 5 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -2.55D-03 DEPred=-2.03D-03 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 7.1352D-01 2.0365D+00 Trust test= 1.26D+00 RLast= 6.79D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.00263 0.00392 0.00489 0.01482 Eigenvalues --- 0.01893 0.02846 0.03150 0.03454 0.03649 Eigenvalues --- 0.04550 0.04760 0.04930 0.05476 0.05496 Eigenvalues --- 0.05582 0.05773 0.06028 0.07643 0.08183 Eigenvalues --- 0.08272 0.09107 0.09573 0.09608 0.11294 Eigenvalues --- 0.13028 0.14474 0.15955 0.15996 0.15999 Eigenvalues --- 0.16000 0.17038 0.18532 0.20581 0.25689 Eigenvalues --- 0.27366 0.27846 0.28237 0.28300 0.28700 Eigenvalues --- 0.31215 0.31724 0.31816 0.31946 0.31981 Eigenvalues --- 0.31989 0.32024 0.32027 0.32090 0.32095 Eigenvalues --- 0.32141 0.32181 0.34437 0.38076 RFO step: Lambda=-2.49635876D-03 EMin= 1.30340205D-03 Quartic linear search produced a step of 0.46292. Iteration 1 RMS(Cart)= 0.05198668 RMS(Int)= 0.00653931 Iteration 2 RMS(Cart)= 0.00590852 RMS(Int)= 0.00160827 Iteration 3 RMS(Cart)= 0.00005194 RMS(Int)= 0.00160736 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00160736 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71753 0.00003 -0.00071 0.00239 0.00022 2.71774 R2 2.94959 -0.00638 0.00201 -0.03225 -0.03024 2.91935 R3 2.10257 0.00168 0.00735 0.01232 0.01967 2.12223 R4 2.05573 0.00143 0.00129 0.00802 0.00931 2.06505 R5 2.71753 0.00003 -0.00071 0.00239 0.00022 2.71774 R6 2.05891 -0.00043 0.00147 -0.00088 0.00060 2.05951 R7 2.94959 -0.00638 0.00201 -0.03225 -0.03024 2.91935 R8 2.10257 0.00168 0.00735 0.01232 0.01967 2.12223 R9 2.05573 0.00143 0.00129 0.00802 0.00931 2.06505 R10 2.89352 0.00052 0.00022 0.00278 0.00437 2.89789 R11 2.06435 0.00071 0.00146 0.00471 0.00617 2.07052 R12 2.05772 0.00072 0.00046 0.00413 0.00459 2.06231 R13 2.89352 0.00052 0.00022 0.00278 0.00437 2.89789 R14 2.07076 0.00062 0.00092 0.00389 0.00482 2.07558 R15 2.89477 -0.00017 0.00233 0.00099 0.00333 2.89809 R16 2.05772 0.00072 0.00046 0.00413 0.00459 2.06231 R17 2.06435 0.00071 0.00146 0.00471 0.00617 2.07052 R18 2.06199 0.00055 0.00129 0.00387 0.00516 2.06715 R19 2.06199 0.00055 0.00129 0.00387 0.00516 2.06715 R20 2.06467 0.00054 0.00075 0.00334 0.00409 2.06875 A1 2.00985 0.00105 0.02271 0.02415 0.03979 2.04964 A2 1.75837 -0.00206 -0.02483 -0.04192 -0.06659 1.69178 A3 1.96879 -0.00137 0.00851 -0.01741 -0.00871 1.96009 A4 1.85673 0.00287 -0.00879 0.04280 0.03664 1.89338 A5 2.00407 0.00044 0.00905 0.01401 0.02286 2.02693 A6 1.83423 -0.00114 -0.01550 -0.03059 -0.04763 1.78660 A7 2.15437 -0.00133 0.00830 -0.00867 -0.00859 2.14577 A8 2.06332 0.00066 -0.00324 0.00268 0.00304 2.06637 A9 2.06332 0.00066 -0.00324 0.00268 0.00304 2.06637 A10 2.00985 0.00105 0.02271 0.02415 0.03979 2.04964 A11 1.75837 -0.00206 -0.02483 -0.04192 -0.06659 1.69178 A12 1.96879 -0.00137 0.00851 -0.01741 -0.00871 1.96009 A13 1.85673 0.00287 -0.00879 0.04280 0.03664 1.89338 A14 2.00407 0.00044 0.00905 0.01401 0.02286 2.02693 A15 1.83423 -0.00114 -0.01550 -0.03059 -0.04763 1.78660 A16 1.96386 -0.00051 0.00341 0.00153 0.00306 1.96693 A17 1.87544 0.00040 -0.00325 0.00624 0.00384 1.87928 A18 1.88075 0.00084 0.00068 0.01094 0.01197 1.89272 A19 1.92313 0.00006 -0.00032 -0.00500 -0.00592 1.91721 A20 1.94553 -0.00059 -0.00147 -0.01111 -0.01100 1.93454 A21 1.87127 -0.00014 0.00079 -0.00190 -0.00149 1.86978 A22 1.92449 0.00022 0.00433 0.00479 0.00707 1.93156 A23 1.88982 -0.00013 0.00125 -0.00126 0.00062 1.89044 A24 1.93536 0.00003 -0.00321 0.00011 -0.00244 1.93292 A25 1.88982 -0.00013 0.00125 -0.00126 0.00062 1.89044 A26 1.93536 0.00003 -0.00321 0.00011 -0.00244 1.93292 A27 1.88743 -0.00004 -0.00025 -0.00273 -0.00353 1.88390 A28 1.96386 -0.00051 0.00341 0.00153 0.00306 1.96693 A29 1.88075 0.00084 0.00068 0.01094 0.01197 1.89272 A30 1.87544 0.00040 -0.00325 0.00624 0.00384 1.87928 A31 1.94553 -0.00059 -0.00147 -0.01111 -0.01100 1.93454 A32 1.92313 0.00006 -0.00032 -0.00500 -0.00592 1.91721 A33 1.87127 -0.00014 0.00079 -0.00190 -0.00149 1.86978 A34 1.93301 0.00033 0.00010 0.00359 0.00368 1.93669 A35 1.93301 0.00033 0.00010 0.00359 0.00368 1.93669 A36 1.93684 -0.00024 -0.00136 -0.00335 -0.00471 1.93213 A37 1.88774 -0.00031 0.00083 -0.00231 -0.00149 1.88625 A38 1.88573 -0.00007 0.00020 -0.00086 -0.00066 1.88507 A39 1.88573 -0.00007 0.00020 -0.00086 -0.00066 1.88507 D1 -0.47800 -0.00027 0.10572 0.08316 0.18880 -0.28920 D2 2.73574 -0.00025 0.08341 0.13793 0.22224 2.95798 D3 1.51121 0.00233 0.09088 0.11867 0.20707 1.71828 D4 -1.55824 0.00235 0.06857 0.17344 0.24051 -1.31772 D5 -2.82505 -0.00057 0.06305 0.05508 0.11790 -2.70716 D6 0.38868 -0.00055 0.04074 0.10985 0.15134 0.54002 D7 0.70284 0.00023 -0.05065 -0.04127 -0.09478 0.60805 D8 2.85465 -0.00026 -0.04980 -0.04660 -0.09820 2.75645 D9 -1.41714 0.00020 -0.05018 -0.04021 -0.09191 -1.50905 D10 -1.22852 0.00045 -0.02699 -0.02867 -0.05669 -1.28521 D11 0.92329 -0.00004 -0.02614 -0.03400 -0.06010 0.86319 D12 2.93469 0.00042 -0.02652 -0.02761 -0.05382 2.88087 D13 3.03377 -0.00028 -0.00718 -0.02678 -0.03508 2.99869 D14 -1.09760 -0.00077 -0.00633 -0.03211 -0.03849 -1.13609 D15 0.91380 -0.00031 -0.00670 -0.02572 -0.03221 0.88159 D16 0.47800 0.00027 -0.10572 -0.08316 -0.18880 0.28920 D17 -1.51121 -0.00233 -0.09088 -0.11867 -0.20707 -1.71828 D18 2.82505 0.00057 -0.06305 -0.05508 -0.11790 2.70716 D19 -2.73574 0.00025 -0.08341 -0.13793 -0.22224 -2.95798 D20 1.55824 -0.00235 -0.06857 -0.17344 -0.24051 1.31772 D21 -0.38868 0.00055 -0.04074 -0.10985 -0.15134 -0.54002 D22 -0.70284 -0.00023 0.05065 0.04127 0.09478 -0.60805 D23 1.41714 -0.00020 0.05018 0.04021 0.09191 1.50905 D24 -2.85465 0.00026 0.04980 0.04660 0.09820 -2.75645 D25 1.22852 -0.00045 0.02699 0.02867 0.05669 1.28521 D26 -2.93469 -0.00042 0.02652 0.02761 0.05382 -2.88087 D27 -0.92329 0.00004 0.02614 0.03400 0.06010 -0.86319 D28 -3.03377 0.00028 0.00718 0.02678 0.03508 -2.99869 D29 -0.91380 0.00031 0.00670 0.02572 0.03221 -0.88159 D30 1.09760 0.00077 0.00633 0.03211 0.03849 1.13609 D31 0.94854 -0.00021 -0.00942 -0.01435 -0.02378 0.92477 D32 -1.11614 -0.00011 -0.01411 -0.01482 -0.02899 -1.14513 D33 3.09897 0.00000 -0.01269 -0.01079 -0.02365 3.07532 D34 -1.14403 -0.00042 -0.00733 -0.01983 -0.02659 -1.17062 D35 3.07447 -0.00031 -0.01202 -0.02031 -0.03180 3.04267 D36 1.00640 -0.00020 -0.01060 -0.01627 -0.02646 0.97993 D37 3.06375 0.00009 -0.00718 -0.00712 -0.01408 3.04966 D38 0.99906 0.00020 -0.01186 -0.00760 -0.01930 0.97976 D39 -1.06902 0.00031 -0.01045 -0.00356 -0.01396 -1.08298 D40 -0.94854 0.00021 0.00942 0.01435 0.02378 -0.92477 D41 -3.06375 -0.00009 0.00718 0.00712 0.01408 -3.04966 D42 1.14403 0.00042 0.00733 0.01983 0.02659 1.17062 D43 1.11614 0.00011 0.01411 0.01482 0.02899 1.14513 D44 -0.99906 -0.00020 0.01186 0.00760 0.01930 -0.97976 D45 -3.07447 0.00031 0.01202 0.02031 0.03180 -3.04267 D46 -3.09897 -0.00000 0.01269 0.01079 0.02365 -3.07532 D47 1.06902 -0.00031 0.01045 0.00356 0.01396 1.08298 D48 -1.00640 0.00020 0.01060 0.01627 0.02646 -0.97993 D49 1.02232 -0.00018 -0.00110 -0.00405 -0.00431 1.01801 D50 3.11672 -0.00014 0.00007 -0.00223 -0.00131 3.11541 D51 -1.07207 -0.00016 -0.00051 -0.00314 -0.00281 -1.07488 D52 -3.11672 0.00014 -0.00007 0.00223 0.00131 -3.11541 D53 -1.02232 0.00018 0.00110 0.00405 0.00431 -1.01801 D54 1.07207 0.00016 0.00051 0.00314 0.00281 1.07488 D55 -1.04720 -0.00002 -0.00059 -0.00091 -0.00150 -1.04870 D56 1.04720 0.00002 0.00059 0.00091 0.00150 1.04870 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006381 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.425943 0.001800 NO RMS Displacement 0.055252 0.001200 NO Predicted change in Energy=-1.915596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036989 0.143856 0.095608 2 6 0 0.065663 -0.121246 1.505399 3 6 0 1.256882 0.143856 2.266352 4 6 0 2.310408 1.081419 1.635767 5 6 0 2.402285 0.928740 0.112657 6 6 0 1.018852 1.081419 -0.531094 7 1 0 1.065205 0.881669 -1.602982 8 1 0 0.663606 2.110767 -0.409698 9 1 0 2.777807 -0.078857 -0.111172 10 6 0 3.390529 1.942815 -0.476385 11 1 0 4.385392 1.819461 -0.038633 12 1 0 3.478754 1.819461 -1.559711 13 1 0 3.058271 2.966940 -0.278343 14 1 0 2.034632 2.110767 1.890491 15 1 0 3.275291 0.881669 2.104908 16 1 0 1.660746 -0.903992 2.255347 17 1 0 1.045085 0.301879 3.326696 18 1 0 -0.760741 -0.633289 1.997977 19 1 0 0.164815 -0.903992 -0.254396 20 1 0 -1.070422 0.301879 -0.222518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438168 0.000000 3 C 2.527099 1.438168 0.000000 4 C 2.959964 2.549956 1.544856 0.000000 5 C 2.562498 2.915820 2.562498 1.533498 0.000000 6 C 1.544856 2.549956 2.959964 2.522579 1.533498 7 H 2.155089 3.415693 3.943711 3.475619 2.175642 8 H 2.148233 3.001169 3.373715 2.820539 2.166345 9 H 2.831155 3.157661 2.831155 2.148604 1.098347 10 C 3.912967 4.386633 3.912967 2.523856 1.533605 11 H 4.731081 4.981007 4.231806 2.766564 2.179217 12 H 4.231806 4.981007 4.731081 3.481497 2.179217 13 H 4.205981 4.655570 4.205981 2.788961 2.176570 14 H 3.373715 3.001169 2.148233 1.095671 2.166345 15 H 3.943711 3.415693 2.155089 1.091326 2.175642 16 H 2.940198 1.928575 1.123038 2.178944 2.915460 17 H 3.411127 2.110787 1.092776 2.251214 3.544713 18 H 2.178710 1.089846 2.178710 3.536011 3.999887 19 H 1.123038 1.928575 2.940198 3.481112 2.915460 20 H 1.092776 2.110787 3.411127 3.935850 3.544713 6 7 8 9 10 6 C 0.000000 7 H 1.091326 0.000000 8 H 1.095671 1.759515 0.000000 9 H 2.148604 2.465991 3.058336 0.000000 10 C 2.523856 2.793275 2.732905 2.143820 0.000000 11 H 3.481497 3.788177 3.751565 2.488615 1.093890 12 H 2.766564 2.589699 3.054906 2.488615 1.093890 13 H 2.788961 3.174167 2.546509 3.063247 1.094737 14 H 2.820539 3.828162 2.677794 3.058336 2.732905 15 H 3.475619 4.316587 3.828162 2.465991 2.793275 16 H 3.481112 4.293013 4.145543 2.743918 4.307995 17 H 3.935850 4.963697 4.168722 3.868620 4.759958 18 H 3.536011 4.312318 3.918610 4.156588 5.476479 19 H 2.178944 2.412048 3.059687 2.743918 4.307995 20 H 2.251214 2.608206 2.512760 3.868620 4.759958 11 12 13 14 15 11 H 0.000000 12 H 1.770783 0.000000 13 H 1.770711 1.770711 0.000000 14 H 3.054906 3.751565 2.546509 0.000000 15 H 2.589699 3.788177 3.174167 1.759515 0.000000 16 H 4.483663 5.027626 4.832885 3.059687 2.412048 17 H 4.978568 5.665931 4.914446 2.512760 2.608206 18 H 6.053631 6.053631 5.720851 3.918610 4.312318 19 H 5.027626 4.483663 4.832885 4.145543 4.293013 20 H 5.665931 4.978568 4.914446 4.168722 4.963697 16 17 18 19 20 16 H 0.000000 17 H 1.726544 0.000000 18 H 2.450126 2.429206 0.000000 19 H 2.921749 3.879848 2.450126 0.000000 20 H 3.879848 4.131863 2.429206 1.726544 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.160144 -1.227346 1.263550 2 6 0 0.333993 -1.891836 0.000000 3 6 0 0.160144 -1.227346 -1.263550 4 6 0 0.160144 0.317508 -1.261289 5 6 0 -0.482374 0.907369 -0.000000 6 6 0 0.160144 0.317508 1.261289 7 1 0 -0.355845 0.664108 2.158294 8 1 0 1.201168 0.650285 1.338897 9 1 0 -1.548509 0.643318 -0.000000 10 6 0 -0.374622 2.437184 -0.000000 11 1 0 -0.855275 2.863388 -0.885392 12 1 0 -0.855275 2.863388 0.885392 13 1 0 0.674083 2.751296 -0.000000 14 1 0 1.201168 0.650285 -1.338897 15 1 0 -0.355845 0.664108 -2.158294 16 1 0 -0.886628 -1.583079 -1.460875 17 1 0 0.725629 -1.707521 -2.065931 18 1 0 0.510905 -2.967227 0.000000 19 1 0 -0.886628 -1.583079 1.460875 20 1 0 0.725629 -1.707521 2.065931 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3412941 2.2341371 1.5904117 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.5365759372 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.160144 -1.227346 1.263550 2 C 2 1.9255 1.100 0.333993 -1.891836 0.000000 3 C 3 1.9255 1.100 0.160144 -1.227346 -1.263550 4 C 4 1.9255 1.100 0.160144 0.317508 -1.261289 5 C 5 1.9255 1.100 -0.482374 0.907369 -0.000000 6 C 6 1.9255 1.100 0.160144 0.317508 1.261289 7 H 7 1.4430 1.100 -0.355845 0.664108 2.158294 8 H 8 1.4430 1.100 1.201168 0.650285 1.338897 9 H 9 1.4430 1.100 -1.548509 0.643318 -0.000000 10 C 10 1.9255 1.100 -0.374622 2.437184 -0.000000 11 H 11 1.4430 1.100 -0.855275 2.863388 -0.885392 12 H 12 1.4430 1.100 -0.855275 2.863388 0.885392 13 H 13 1.4430 1.100 0.674083 2.751296 -0.000000 14 H 14 1.4430 1.100 1.201168 0.650285 -1.338897 15 H 15 1.4430 1.100 -0.355845 0.664108 -2.158294 16 H 16 1.4430 1.100 -0.886628 -1.583079 -1.460875 17 H 17 1.4430 1.100 0.725629 -1.707521 -2.065931 18 H 18 1.4430 1.100 0.510905 -2.967227 0.000000 19 H 19 1.4430 1.100 -0.886628 -1.583079 1.460875 20 H 20 1.4430 1.100 0.725629 -1.707521 2.065931 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.54D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999918 0.000000 -0.000000 0.012794 Ang= 1.47 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5863212. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1395. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1393 209. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1395. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1223 108. Error on total polarization charges = 0.00967 SCF Done: E(RB3LYP) = -274.435365016 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0054 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008864473 -0.002171057 -0.003176897 2 6 0.000451508 0.006624830 -0.000269121 3 6 0.007011362 -0.002171057 -0.006285885 4 6 -0.007275091 -0.001045971 0.004027596 5 6 0.002255546 0.001153919 -0.001344417 6 6 -0.007003543 -0.001045971 0.004483176 7 1 0.000083130 0.000360366 0.000665420 8 1 0.000869672 -0.000669185 -0.000774489 9 1 -0.000759969 0.000671547 0.000452979 10 6 -0.000071065 -0.000839388 0.000042358 11 1 -0.000984800 0.000061922 -0.000526673 12 1 -0.000005223 0.000061922 0.001116776 13 1 0.000370864 -0.000689134 -0.000221053 14 1 0.001094956 -0.000669185 -0.000396527 15 1 -0.000545757 0.000360366 -0.000389671 16 1 -0.001294706 0.000062914 0.002899023 17 1 -0.000758144 -0.000037985 -0.000014540 18 1 0.001210550 -0.000043780 -0.000721548 19 1 -0.003165890 0.000062914 -0.000240287 20 1 -0.000347871 -0.000037985 0.000673780 ------------------------------------------------------------------- Cartesian Forces: Max 0.008864473 RMS 0.002623077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006228115 RMS 0.001151047 Search for a local minimum. Step number 6 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.80D-03 DEPred=-1.92D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 7.49D-01 DXNew= 1.2000D+00 2.2469D+00 Trust test= 9.40D-01 RLast= 7.49D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00263 0.00365 0.00487 0.01588 Eigenvalues --- 0.01797 0.02930 0.03130 0.03261 0.03620 Eigenvalues --- 0.04589 0.04755 0.04921 0.05449 0.05493 Eigenvalues --- 0.05498 0.05557 0.05613 0.06375 0.07781 Eigenvalues --- 0.08295 0.08541 0.09896 0.09903 0.12039 Eigenvalues --- 0.13440 0.14646 0.15904 0.15993 0.16000 Eigenvalues --- 0.16004 0.17346 0.19046 0.21082 0.25066 Eigenvalues --- 0.27374 0.27823 0.27893 0.28344 0.28730 Eigenvalues --- 0.30170 0.31721 0.31805 0.31946 0.31979 Eigenvalues --- 0.31989 0.32011 0.32027 0.32090 0.32095 Eigenvalues --- 0.32141 0.32175 0.34441 0.38182 RFO step: Lambda=-1.12741622D-03 EMin= 2.30928832D-03 Quartic linear search produced a step of 0.04974. Iteration 1 RMS(Cart)= 0.01602038 RMS(Int)= 0.00034925 Iteration 2 RMS(Cart)= 0.00034387 RMS(Int)= 0.00008241 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00008241 ClnCor: largest displacement from symmetrization is 4.07D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71774 -0.00206 0.00001 0.00167 0.00165 2.71939 R2 2.91935 -0.00623 -0.00150 -0.02584 -0.02734 2.89202 R3 2.12223 -0.00054 0.00098 0.00215 0.00313 2.12536 R4 2.06505 0.00012 0.00046 0.00368 0.00414 2.06919 R5 2.71774 -0.00206 0.00001 0.00167 0.00165 2.71939 R6 2.05951 -0.00122 0.00003 -0.00288 -0.00285 2.05666 R7 2.91935 -0.00623 -0.00150 -0.02584 -0.02734 2.89202 R8 2.12223 -0.00054 0.00098 0.00215 0.00313 2.12536 R9 2.06505 0.00012 0.00046 0.00368 0.00414 2.06919 R10 2.89789 0.00033 0.00022 0.00195 0.00219 2.90008 R11 2.07052 -0.00100 0.00031 -0.00033 -0.00002 2.07050 R12 2.06231 -0.00072 0.00023 0.00021 0.00043 2.06274 R13 2.89789 0.00033 0.00022 0.00195 0.00219 2.90008 R14 2.07558 -0.00097 0.00024 -0.00079 -0.00055 2.07503 R15 2.89809 -0.00152 0.00017 -0.00334 -0.00318 2.89492 R16 2.06231 -0.00072 0.00023 0.00021 0.00043 2.06274 R17 2.07052 -0.00100 0.00031 -0.00033 -0.00002 2.07050 R18 2.06715 -0.00112 0.00026 -0.00087 -0.00062 2.06654 R19 2.06715 -0.00112 0.00026 -0.00087 -0.00062 2.06654 R20 2.06875 -0.00078 0.00020 -0.00034 -0.00014 2.06861 A1 2.04964 -0.00140 0.00198 -0.00351 -0.00183 2.04781 A2 1.69178 0.00038 -0.00331 0.00699 0.00337 1.69515 A3 1.96009 -0.00004 -0.00043 -0.01603 -0.01656 1.94353 A4 1.89338 0.00238 0.00182 0.03839 0.04020 1.93358 A5 2.02693 0.00030 0.00114 -0.00219 -0.00122 2.02571 A6 1.78660 -0.00132 -0.00237 -0.01812 -0.02058 1.76602 A7 2.14577 0.00251 -0.00043 0.00451 0.00390 2.14967 A8 2.06637 -0.00128 0.00015 -0.00181 -0.00160 2.06477 A9 2.06637 -0.00128 0.00015 -0.00181 -0.00160 2.06477 A10 2.04964 -0.00140 0.00198 -0.00351 -0.00183 2.04781 A11 1.69178 0.00038 -0.00331 0.00699 0.00337 1.69515 A12 1.96009 -0.00004 -0.00043 -0.01603 -0.01656 1.94353 A13 1.89338 0.00238 0.00182 0.03839 0.04020 1.93358 A14 2.02693 0.00030 0.00114 -0.00219 -0.00122 2.02571 A15 1.78660 -0.00132 -0.00237 -0.01812 -0.02058 1.76602 A16 1.96693 -0.00003 0.00015 -0.00183 -0.00167 1.96525 A17 1.87928 0.00081 0.00019 0.01163 0.01185 1.89113 A18 1.89272 -0.00023 0.00060 0.00180 0.00236 1.89508 A19 1.91721 -0.00046 -0.00029 -0.00247 -0.00285 1.91436 A20 1.93454 0.00013 -0.00055 -0.00488 -0.00537 1.92917 A21 1.86978 -0.00022 -0.00007 -0.00389 -0.00401 1.86577 A22 1.93156 -0.00044 0.00035 -0.00228 -0.00207 1.92949 A23 1.89044 0.00003 0.00003 -0.00336 -0.00328 1.88716 A24 1.93292 0.00027 -0.00012 0.00439 0.00429 1.93721 A25 1.89044 0.00003 0.00003 -0.00336 -0.00328 1.88716 A26 1.93292 0.00027 -0.00012 0.00439 0.00429 1.93721 A27 1.88390 -0.00016 -0.00018 -0.00010 -0.00030 1.88360 A28 1.96693 -0.00003 0.00015 -0.00183 -0.00167 1.96525 A29 1.89272 -0.00023 0.00060 0.00180 0.00236 1.89508 A30 1.87928 0.00081 0.00019 0.01163 0.01185 1.89113 A31 1.93454 0.00013 -0.00055 -0.00488 -0.00537 1.92917 A32 1.91721 -0.00046 -0.00029 -0.00247 -0.00285 1.91436 A33 1.86978 -0.00022 -0.00007 -0.00389 -0.00401 1.86577 A34 1.93669 -0.00003 0.00018 0.00070 0.00089 1.93758 A35 1.93669 -0.00003 0.00018 0.00070 0.00089 1.93758 A36 1.93213 0.00024 -0.00023 0.00114 0.00090 1.93304 A37 1.88625 -0.00006 -0.00007 -0.00204 -0.00211 1.88414 A38 1.88507 -0.00006 -0.00003 -0.00032 -0.00035 1.88472 A39 1.88507 -0.00006 -0.00003 -0.00032 -0.00035 1.88472 D1 -0.28920 -0.00166 0.00939 0.00267 0.01208 -0.27711 D2 2.95798 -0.00106 0.01105 -0.00722 0.00393 2.96191 D3 1.71828 0.00088 0.01030 0.05136 0.06150 1.77978 D4 -1.31772 0.00148 0.01196 0.04146 0.05334 -1.26438 D5 -2.70716 -0.00042 0.00586 0.03053 0.03631 -2.67084 D6 0.54002 0.00018 0.00753 0.02064 0.02816 0.56818 D7 0.60805 0.00074 -0.00471 0.00271 -0.00208 0.60598 D8 2.75645 0.00073 -0.00488 -0.00344 -0.00835 2.74811 D9 -1.50905 0.00078 -0.00457 -0.00100 -0.00558 -1.51463 D10 -1.28521 -0.00056 -0.00282 -0.02943 -0.03239 -1.31760 D11 0.86319 -0.00058 -0.00299 -0.03559 -0.03866 0.82452 D12 2.88087 -0.00053 -0.00268 -0.03315 -0.03590 2.84498 D13 2.99869 -0.00072 -0.00174 -0.03185 -0.03367 2.96503 D14 -1.13609 -0.00074 -0.00191 -0.03801 -0.03994 -1.17603 D15 0.88159 -0.00069 -0.00160 -0.03557 -0.03717 0.84442 D16 0.28920 0.00166 -0.00939 -0.00267 -0.01208 0.27711 D17 -1.71828 -0.00088 -0.01030 -0.05136 -0.06150 -1.77978 D18 2.70716 0.00042 -0.00586 -0.03053 -0.03631 2.67084 D19 -2.95798 0.00106 -0.01105 0.00722 -0.00393 -2.96191 D20 1.31772 -0.00148 -0.01196 -0.04146 -0.05334 1.26438 D21 -0.54002 -0.00018 -0.00753 -0.02064 -0.02816 -0.56818 D22 -0.60805 -0.00074 0.00471 -0.00271 0.00208 -0.60598 D23 1.50905 -0.00078 0.00457 0.00100 0.00558 1.51463 D24 -2.75645 -0.00073 0.00488 0.00344 0.00835 -2.74811 D25 1.28521 0.00056 0.00282 0.02943 0.03239 1.31760 D26 -2.88087 0.00053 0.00268 0.03315 0.03590 -2.84498 D27 -0.86319 0.00058 0.00299 0.03559 0.03866 -0.82452 D28 -2.99869 0.00072 0.00174 0.03185 0.03367 -2.96503 D29 -0.88159 0.00069 0.00160 0.03557 0.03717 -0.84442 D30 1.13609 0.00074 0.00191 0.03801 0.03994 1.17603 D31 0.92477 0.00034 -0.00118 0.00957 0.00842 0.93318 D32 -1.14513 0.00054 -0.00144 0.01703 0.01559 -1.12955 D33 3.07532 0.00057 -0.00118 0.01665 0.01547 3.09078 D34 -1.17062 -0.00035 -0.00132 -0.00228 -0.00354 -1.17416 D35 3.04267 -0.00015 -0.00158 0.00518 0.00363 3.04630 D36 0.97993 -0.00013 -0.00132 0.00480 0.00351 0.98344 D37 3.04966 0.00013 -0.00070 0.00706 0.00640 3.05607 D38 0.97976 0.00033 -0.00096 0.01452 0.01357 0.99334 D39 -1.08298 0.00035 -0.00069 0.01414 0.01346 -1.06952 D40 -0.92477 -0.00034 0.00118 -0.00957 -0.00842 -0.93318 D41 -3.04966 -0.00013 0.00070 -0.00706 -0.00640 -3.05607 D42 1.17062 0.00035 0.00132 0.00228 0.00354 1.17416 D43 1.14513 -0.00054 0.00144 -0.01703 -0.01559 1.12955 D44 -0.97976 -0.00033 0.00096 -0.01452 -0.01357 -0.99334 D45 -3.04267 0.00015 0.00158 -0.00518 -0.00363 -3.04630 D46 -3.07532 -0.00057 0.00118 -0.01665 -0.01547 -3.09078 D47 1.08298 -0.00035 0.00069 -0.01414 -0.01346 1.06952 D48 -0.97993 0.00013 0.00132 -0.00480 -0.00351 -0.98344 D49 1.01801 0.00015 -0.00021 -0.00080 -0.00097 1.01705 D50 3.11541 0.00003 -0.00006 -0.00243 -0.00245 3.11297 D51 -1.07488 0.00009 -0.00014 -0.00162 -0.00171 -1.07659 D52 -3.11541 -0.00003 0.00006 0.00243 0.00245 -3.11297 D53 -1.01801 -0.00015 0.00021 0.00080 0.00097 -1.01705 D54 1.07488 -0.00009 0.00014 0.00162 0.00171 1.07659 D55 -1.04870 0.00006 -0.00007 0.00081 0.00074 -1.04796 D56 1.04870 -0.00006 0.00007 -0.00081 -0.00074 1.04796 D57 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006228 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.082277 0.001800 NO RMS Displacement 0.016017 0.001200 NO Predicted change in Energy=-6.029062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025629 0.143096 0.086388 2 6 0 0.084441 -0.133977 1.494207 3 6 0 1.270395 0.143096 2.260746 4 6 0 2.305045 1.083867 1.639023 5 6 0 2.398848 0.932756 0.114706 6 6 0 1.013436 1.083867 -0.527926 7 1 0 1.066022 0.890864 -1.600996 8 1 0 0.660647 2.114043 -0.406495 9 1 0 2.769664 -0.076885 -0.106319 10 6 0 3.390878 1.939249 -0.476593 11 1 0 4.385353 1.812626 -0.039705 12 1 0 3.479678 1.812626 -1.559167 13 1 0 3.064384 2.965805 -0.281987 14 1 0 2.030407 2.114043 1.891570 15 1 0 3.273932 0.890864 2.103244 16 1 0 1.661234 -0.910814 2.298886 17 1 0 1.031784 0.319429 3.314751 18 1 0 -0.734954 -0.657945 1.982607 19 1 0 0.126750 -0.910814 -0.275537 20 1 0 -1.066242 0.319429 -0.205136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.439041 0.000000 3 C 2.531306 1.439041 0.000000 4 C 2.954280 2.536769 1.530389 0.000000 5 C 2.549991 2.897830 2.549991 1.534658 0.000000 6 C 1.530389 2.536769 2.954280 2.522682 1.534658 7 H 2.144324 3.405008 3.938778 3.474212 2.172973 8 H 2.144421 2.999713 3.372032 2.819478 2.165279 9 H 2.810550 3.126557 2.810550 2.146959 1.098058 10 C 3.900723 4.372053 3.900723 2.527162 1.531923 11 H 4.718049 4.963868 4.216914 2.770721 2.178122 12 H 4.216914 4.963868 4.718049 3.484146 2.178122 13 H 4.201377 4.652266 4.201377 2.794381 2.175682 14 H 3.372032 2.999713 2.144421 1.095659 2.165279 15 H 3.938778 3.405008 2.144324 1.091555 2.172973 16 H 2.975126 1.933199 1.124693 2.197422 2.951858 17 H 3.401697 2.101765 1.094968 2.239112 3.533457 18 H 2.177258 1.088340 2.177258 3.520447 3.979961 19 H 1.124693 1.933199 2.975126 3.519838 2.951858 20 H 1.094968 2.101765 3.401697 3.918018 3.533457 6 7 8 9 10 6 C 0.000000 7 H 1.091555 0.000000 8 H 1.095659 1.757079 0.000000 9 H 2.146959 2.464344 3.055851 0.000000 10 C 2.527162 2.787176 2.736719 2.141917 0.000000 11 H 3.484146 3.782225 3.754839 2.486994 1.093565 12 H 2.770721 2.584014 3.060464 2.486994 1.093565 13 H 2.794381 3.168378 2.553224 3.061974 1.094663 14 H 2.819478 3.824163 2.675322 3.055851 2.736719 15 H 3.474212 4.312338 3.824163 2.464344 2.787176 16 H 3.519838 4.336980 4.179715 2.776520 4.337951 17 H 3.918018 4.948967 4.148018 3.857591 4.750098 18 H 3.520447 4.299364 3.916558 4.121114 5.460364 19 H 2.197422 2.425926 3.074403 2.776520 4.337951 20 H 2.239112 2.611803 2.498666 3.857591 4.750098 11 12 13 14 15 11 H 0.000000 12 H 1.768901 0.000000 13 H 1.770164 1.770164 0.000000 14 H 3.060464 3.754839 2.553224 0.000000 15 H 2.584014 3.782225 3.168378 1.757079 0.000000 16 H 4.506324 5.060477 4.863940 3.074403 2.425926 17 H 4.972769 5.654811 4.906250 2.498666 2.611803 18 H 6.034153 6.034153 5.717947 3.916558 4.299364 19 H 5.060477 4.506324 4.863940 4.179715 4.336980 20 H 5.654811 4.972769 4.906250 4.148018 4.948967 16 17 18 19 20 16 H 0.000000 17 H 1.715134 0.000000 18 H 2.430162 2.418932 0.000000 19 H 2.997047 3.901634 2.430162 0.000000 20 H 3.901634 4.097721 2.418932 1.715134 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165357 -1.216737 1.265653 2 6 0 0.331794 -1.881011 -0.000000 3 6 0 0.165357 -1.216737 -1.265653 4 6 0 0.165357 0.313645 -1.261341 5 6 0 -0.483125 0.899875 0.000000 6 6 0 0.165357 0.313645 1.261341 7 1 0 -0.352377 0.663969 2.156169 8 1 0 1.202404 0.658867 1.337661 9 1 0 -1.544841 0.619709 0.000000 10 6 0 -0.399207 2.429498 0.000000 11 1 0 -0.886700 2.849000 -0.884450 12 1 0 -0.886700 2.849000 0.884450 13 1 0 0.644131 2.760758 0.000000 14 1 0 1.202404 0.658867 -1.337661 15 1 0 -0.352377 0.663969 -2.156169 16 1 0 -0.860277 -1.615210 -1.498523 17 1 0 0.762173 -1.695644 -2.048861 18 1 0 0.504917 -2.955494 -0.000000 19 1 0 -0.860277 -1.615210 1.498523 20 1 0 0.762173 -1.695644 2.048861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3335820 2.2487789 1.5969925 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 317.9870889628 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.165357 -1.216737 1.265653 2 C 2 1.9255 1.100 0.331794 -1.881011 -0.000000 3 C 3 1.9255 1.100 0.165357 -1.216737 -1.265653 4 C 4 1.9255 1.100 0.165357 0.313645 -1.261341 5 C 5 1.9255 1.100 -0.483125 0.899875 0.000000 6 C 6 1.9255 1.100 0.165357 0.313645 1.261341 7 H 7 1.4430 1.100 -0.352377 0.663969 2.156169 8 H 8 1.4430 1.100 1.202404 0.658867 1.337661 9 H 9 1.4430 1.100 -1.544841 0.619709 0.000000 10 C 10 1.9255 1.100 -0.399207 2.429498 0.000000 11 H 11 1.4430 1.100 -0.886700 2.849000 -0.884450 12 H 12 1.4430 1.100 -0.886700 2.849000 0.884450 13 H 13 1.4430 1.100 0.644131 2.760758 0.000000 14 H 14 1.4430 1.100 1.202404 0.658867 -1.337661 15 H 15 1.4430 1.100 -0.352377 0.663969 -2.156169 16 H 16 1.4430 1.100 -0.860277 -1.615210 -1.498523 17 H 17 1.4430 1.100 0.762173 -1.695644 -2.048861 18 H 18 1.4430 1.100 0.504917 -2.955494 -0.000000 19 H 19 1.4430 1.100 -0.860277 -1.615210 1.498523 20 H 20 1.4430 1.100 0.762173 -1.695644 2.048861 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 7.17D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 -0.000000 0.000000 -0.003848 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5880000. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1395 209. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 1.19D-15 for 797 764. Error on total polarization charges = 0.00970 SCF Done: E(RB3LYP) = -274.436123962 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002070998 -0.004780444 0.000900537 2 6 0.000772665 0.006620540 -0.000460547 3 6 0.000193094 -0.004780444 -0.002250048 4 6 -0.001330031 0.000278253 0.001111959 5 6 0.002068401 0.000602045 -0.001232869 6 6 -0.001610795 0.000278253 0.000640919 7 1 0.000113077 0.000550641 0.000482433 8 1 0.000188906 -0.000971525 -0.000264563 9 1 -0.000563267 0.000444847 0.000335735 10 6 -0.000038833 -0.000351102 0.000023146 11 1 -0.000833560 0.000031103 -0.000274851 12 1 -0.000154778 0.000031103 0.000863950 13 1 0.000336345 -0.000585664 -0.000200478 14 1 0.000322575 -0.000971525 -0.000040305 15 1 -0.000370555 0.000550641 -0.000328963 16 1 -0.000161258 0.001794349 0.001432016 17 1 -0.000454439 0.000211945 -0.000259169 18 1 0.000775987 -0.000959313 -0.000462526 19 1 -0.001336313 0.001794349 -0.000539390 20 1 0.000011782 0.000211945 0.000523015 ------------------------------------------------------------------- Cartesian Forces: Max 0.006620540 RMS 0.001482270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102227 RMS 0.000587050 Search for a local minimum. Step number 7 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -7.59D-04 DEPred=-6.03D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.0182D+00 6.1953D-01 Trust test= 1.26D+00 RLast= 2.07D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00263 0.00365 0.00493 0.01438 Eigenvalues --- 0.01821 0.02828 0.03150 0.03297 0.03585 Eigenvalues --- 0.04562 0.04570 0.04863 0.04879 0.05438 Eigenvalues --- 0.05454 0.05481 0.05681 0.07339 0.07790 Eigenvalues --- 0.08279 0.08708 0.09973 0.09990 0.11887 Eigenvalues --- 0.13339 0.14663 0.15919 0.15991 0.16000 Eigenvalues --- 0.16010 0.17476 0.19044 0.20315 0.26176 Eigenvalues --- 0.27358 0.27501 0.27801 0.28345 0.28756 Eigenvalues --- 0.30195 0.31779 0.31886 0.31946 0.31977 Eigenvalues --- 0.31989 0.32027 0.32090 0.32094 0.32141 Eigenvalues --- 0.32167 0.32239 0.33894 0.34816 RFO step: Lambda=-5.05811093D-04 EMin= 2.04278321D-03 Quartic linear search produced a step of 0.38850. Iteration 1 RMS(Cart)= 0.02659881 RMS(Int)= 0.00057797 Iteration 2 RMS(Cart)= 0.00061481 RMS(Int)= 0.00009370 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00009370 ClnCor: largest displacement from symmetrization is 6.02D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71939 -0.00210 0.00064 -0.01096 -0.01025 2.70914 R2 2.89202 -0.00089 -0.01062 0.00228 -0.00834 2.88367 R3 2.12536 -0.00168 0.00122 -0.00916 -0.00794 2.11742 R4 2.06919 -0.00012 0.00161 -0.00210 -0.00049 2.06870 R5 2.71939 -0.00210 0.00064 -0.01096 -0.01025 2.70914 R6 2.05666 -0.00033 -0.00111 -0.00097 -0.00208 2.05459 R7 2.89202 -0.00089 -0.01062 0.00228 -0.00834 2.88367 R8 2.12536 -0.00168 0.00122 -0.00916 -0.00794 2.11742 R9 2.06919 -0.00012 0.00161 -0.00210 -0.00049 2.06870 R10 2.90008 0.00033 0.00085 0.00031 0.00110 2.90118 R11 2.07050 -0.00100 -0.00001 -0.00510 -0.00510 2.06539 R12 2.06274 -0.00057 0.00017 -0.00329 -0.00312 2.05962 R13 2.90008 0.00033 0.00085 0.00031 0.00110 2.90118 R14 2.07503 -0.00068 -0.00021 -0.00353 -0.00374 2.07129 R15 2.89492 -0.00116 -0.00123 -0.00547 -0.00671 2.88821 R16 2.06274 -0.00057 0.00017 -0.00329 -0.00312 2.05962 R17 2.07050 -0.00100 -0.00001 -0.00510 -0.00510 2.06539 R18 2.06654 -0.00088 -0.00024 -0.00440 -0.00464 2.06190 R19 2.06654 -0.00088 -0.00024 -0.00440 -0.00464 2.06190 R20 2.06861 -0.00066 -0.00005 -0.00346 -0.00352 2.06510 A1 2.04781 -0.00080 -0.00071 -0.00661 -0.00756 2.04025 A2 1.69515 0.00101 0.00131 0.02478 0.02592 1.72107 A3 1.94353 -0.00009 -0.00643 -0.00664 -0.01343 1.93010 A4 1.93358 0.00027 0.01562 0.00232 0.01784 1.95142 A5 2.02571 0.00027 -0.00048 -0.00665 -0.00747 2.01824 A6 1.76602 -0.00045 -0.00799 0.00044 -0.00739 1.75863 A7 2.14967 0.00177 0.00151 0.01395 0.01556 2.16523 A8 2.06477 -0.00092 -0.00062 -0.00825 -0.00908 2.05569 A9 2.06477 -0.00092 -0.00062 -0.00825 -0.00908 2.05569 A10 2.04781 -0.00080 -0.00071 -0.00661 -0.00756 2.04025 A11 1.69515 0.00101 0.00131 0.02478 0.02592 1.72107 A12 1.94353 -0.00009 -0.00643 -0.00664 -0.01343 1.93010 A13 1.93358 0.00027 0.01562 0.00232 0.01784 1.95142 A14 2.02571 0.00027 -0.00048 -0.00665 -0.00747 2.01824 A15 1.76602 -0.00045 -0.00799 0.00044 -0.00739 1.75863 A16 1.96525 0.00010 -0.00065 -0.00139 -0.00207 1.96318 A17 1.89113 -0.00005 0.00460 -0.00412 0.00047 1.89160 A18 1.89508 0.00013 0.00092 0.00448 0.00541 1.90049 A19 1.91436 -0.00009 -0.00111 0.00005 -0.00103 1.91333 A20 1.92917 0.00003 -0.00208 0.00351 0.00141 1.93058 A21 1.86577 -0.00013 -0.00156 -0.00272 -0.00430 1.86147 A22 1.92949 -0.00064 -0.00080 -0.00771 -0.00856 1.92093 A23 1.88716 0.00011 -0.00128 -0.00075 -0.00207 1.88508 A24 1.93721 0.00026 0.00167 0.00302 0.00472 1.94194 A25 1.88716 0.00011 -0.00128 -0.00075 -0.00207 1.88508 A26 1.93721 0.00026 0.00167 0.00302 0.00472 1.94194 A27 1.88360 -0.00011 -0.00012 0.00325 0.00314 1.88674 A28 1.96525 0.00010 -0.00065 -0.00139 -0.00207 1.96318 A29 1.89508 0.00013 0.00092 0.00448 0.00541 1.90049 A30 1.89113 -0.00005 0.00460 -0.00412 0.00047 1.89160 A31 1.92917 0.00003 -0.00208 0.00351 0.00141 1.93058 A32 1.91436 -0.00009 -0.00111 0.00005 -0.00103 1.91333 A33 1.86577 -0.00013 -0.00156 -0.00272 -0.00430 1.86147 A34 1.93758 -0.00015 0.00034 -0.00192 -0.00158 1.93600 A35 1.93758 -0.00015 0.00034 -0.00192 -0.00158 1.93600 A36 1.93304 0.00027 0.00035 0.00271 0.00307 1.93610 A37 1.88414 0.00013 -0.00082 0.00122 0.00040 1.88454 A38 1.88472 -0.00004 -0.00014 -0.00001 -0.00015 1.88457 A39 1.88472 -0.00004 -0.00014 -0.00001 -0.00015 1.88457 D1 -0.27711 -0.00078 0.00469 0.01830 0.02309 -0.25402 D2 2.96191 -0.00003 0.00153 0.04995 0.05154 3.01345 D3 1.77978 -0.00012 0.02389 0.03447 0.05843 1.83821 D4 -1.26438 0.00062 0.02072 0.06611 0.08688 -1.17750 D5 -2.67084 -0.00020 0.01411 0.04425 0.05826 -2.61259 D6 0.56818 0.00055 0.01094 0.07590 0.08671 0.65489 D7 0.60598 0.00036 -0.00081 -0.00211 -0.00284 0.60314 D8 2.74811 0.00055 -0.00324 0.00462 0.00142 2.74952 D9 -1.51463 0.00044 -0.00217 0.00158 -0.00054 -1.51516 D10 -1.31760 -0.00065 -0.01258 -0.03132 -0.04396 -1.36156 D11 0.82452 -0.00046 -0.01502 -0.02460 -0.03970 0.78483 D12 2.84498 -0.00056 -0.01395 -0.02764 -0.04165 2.80332 D13 2.96503 -0.00043 -0.01308 -0.02927 -0.04227 2.92276 D14 -1.17603 -0.00024 -0.01551 -0.02255 -0.03801 -1.21404 D15 0.84442 -0.00035 -0.01444 -0.02559 -0.03997 0.80446 D16 0.27711 0.00078 -0.00469 -0.01830 -0.02309 0.25402 D17 -1.77978 0.00012 -0.02389 -0.03447 -0.05843 -1.83821 D18 2.67084 0.00020 -0.01411 -0.04425 -0.05826 2.61259 D19 -2.96191 0.00003 -0.00153 -0.04995 -0.05154 -3.01345 D20 1.26438 -0.00062 -0.02072 -0.06611 -0.08688 1.17750 D21 -0.56818 -0.00055 -0.01094 -0.07590 -0.08671 -0.65489 D22 -0.60598 -0.00036 0.00081 0.00211 0.00284 -0.60314 D23 1.51463 -0.00044 0.00217 -0.00158 0.00054 1.51516 D24 -2.74811 -0.00055 0.00324 -0.00462 -0.00142 -2.74952 D25 1.31760 0.00065 0.01258 0.03132 0.04396 1.36156 D26 -2.84498 0.00056 0.01395 0.02764 0.04165 -2.80332 D27 -0.82452 0.00046 0.01502 0.02460 0.03970 -0.78483 D28 -2.96503 0.00043 0.01308 0.02927 0.04227 -2.92276 D29 -0.84442 0.00035 0.01444 0.02559 0.03997 -0.80446 D30 1.17603 0.00024 0.01551 0.02255 0.03801 1.21404 D31 0.93318 -0.00007 0.00327 0.01355 0.01680 0.94999 D32 -1.12955 0.00009 0.00605 0.01933 0.02537 -1.10417 D33 3.09078 0.00001 0.00601 0.01408 0.02009 3.11087 D34 -1.17416 -0.00001 -0.00138 0.01968 0.01829 -1.15586 D35 3.04630 0.00015 0.00141 0.02546 0.02686 3.07316 D36 0.98344 0.00007 0.00136 0.02021 0.02157 1.00502 D37 3.05607 0.00019 0.00249 0.02087 0.02334 3.07941 D38 0.99334 0.00035 0.00527 0.02665 0.03191 1.02525 D39 -1.06952 0.00026 0.00523 0.02141 0.02662 -1.04290 D40 -0.93318 0.00007 -0.00327 -0.01355 -0.01680 -0.94999 D41 -3.05607 -0.00019 -0.00249 -0.02087 -0.02334 -3.07941 D42 1.17416 0.00001 0.00138 -0.01968 -0.01829 1.15586 D43 1.12955 -0.00009 -0.00605 -0.01933 -0.02537 1.10417 D44 -0.99334 -0.00035 -0.00527 -0.02665 -0.03191 -1.02525 D45 -3.04630 -0.00015 -0.00141 -0.02546 -0.02686 -3.07316 D46 -3.09078 -0.00001 -0.00601 -0.01408 -0.02009 -3.11087 D47 1.06952 -0.00026 -0.00523 -0.02141 -0.02662 1.04290 D48 -0.98344 -0.00007 -0.00136 -0.02021 -0.02157 -1.00502 D49 1.01705 0.00024 -0.00038 0.00332 0.00294 1.01999 D50 3.11297 0.00020 -0.00095 0.00229 0.00134 3.11430 D51 -1.07659 0.00022 -0.00066 0.00281 0.00214 -1.07445 D52 -3.11297 -0.00020 0.00095 -0.00229 -0.00134 -3.11430 D53 -1.01705 -0.00024 0.00038 -0.00332 -0.00294 -1.01999 D54 1.07659 -0.00022 0.00066 -0.00281 -0.00214 1.07445 D55 -1.04796 0.00002 0.00029 0.00051 0.00080 -1.04716 D56 1.04796 -0.00002 -0.00029 -0.00051 -0.00080 1.04716 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002102 0.000450 NO RMS Force 0.000587 0.000300 NO Maximum Displacement 0.124049 0.001800 NO RMS Displacement 0.026588 0.001200 NO Predicted change in Energy=-3.720147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020481 0.140892 0.082738 2 6 0 0.106609 -0.148911 1.480994 3 6 0 1.276055 0.140892 2.257954 4 6 0 2.297990 1.090446 1.639413 5 6 0 2.397636 0.933915 0.115429 6 6 0 1.009737 1.090446 -0.521907 7 1 0 1.059622 0.918764 -1.597049 8 1 0 0.656151 2.115454 -0.384453 9 1 0 2.756330 -0.079504 -0.098371 10 6 0 3.395989 1.926443 -0.479640 11 1 0 4.386693 1.791972 -0.042667 12 1 0 3.482922 1.791972 -1.558936 13 1 0 3.081625 2.956143 -0.292263 14 1 0 2.008880 2.115454 1.885039 15 1 0 3.267416 0.918764 2.106996 16 1 0 1.678370 -0.900782 2.350466 17 1 0 1.005377 0.348617 3.298133 18 1 0 -0.686194 -0.723589 1.953543 19 1 0 0.089533 -0.900782 -0.315148 20 1 0 -1.064188 0.348617 -0.174003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433616 0.000000 3 C 2.532305 1.433616 0.000000 4 C 2.949610 2.522549 1.525974 0.000000 5 C 2.545043 2.878556 2.545043 1.535240 0.000000 6 C 1.525974 2.522549 2.949610 2.516128 1.535240 7 H 2.143220 3.394482 3.938651 3.469542 2.173267 8 H 2.138923 2.984834 3.356410 2.800413 2.163027 9 H 2.791425 3.085487 2.791425 2.144470 1.096079 10 C 3.895733 4.355594 3.895733 2.528810 1.528375 11 H 4.707969 4.940414 4.206541 2.772041 2.172005 12 H 4.206541 4.940414 4.707969 3.482189 2.172005 13 H 4.205868 4.651507 4.205868 2.797550 2.173352 14 H 3.356410 2.984834 2.138923 1.092958 2.163027 15 H 3.938651 3.394482 2.143220 1.089906 2.173267 16 H 3.018902 1.947235 1.120491 2.203296 2.979739 17 H 3.381464 2.087418 1.094710 2.229913 3.522863 18 H 2.165736 1.087242 2.165736 3.506388 3.954237 19 H 1.120491 1.947235 3.018902 3.558452 2.979739 20 H 1.094710 2.087418 3.381464 3.891405 3.522863 6 7 8 9 10 6 C 0.000000 7 H 1.089906 0.000000 8 H 1.092958 1.750784 0.000000 9 H 2.144470 2.474145 3.051301 0.000000 10 C 2.528810 2.778962 2.747999 2.139709 0.000000 11 H 3.482189 3.774651 3.760106 2.482661 1.091110 12 H 2.772041 2.576107 3.078097 2.482661 1.091110 13 H 2.797550 3.153074 2.568693 3.059177 1.092802 14 H 2.800413 3.802380 2.642058 3.051301 2.747999 15 H 3.469542 4.312111 3.802380 2.474145 2.778962 16 H 3.558452 4.390498 4.197903 2.798803 4.353495 17 H 3.891405 4.928572 4.099404 3.845175 4.740900 18 H 3.506388 4.283912 3.915135 4.059085 5.441256 19 H 2.203296 2.427981 3.069778 2.798803 4.353495 20 H 2.229913 2.619293 2.474988 3.845175 4.740900 11 12 13 14 15 11 H 0.000000 12 H 1.765184 0.000000 13 H 1.766577 1.766577 0.000000 14 H 3.078097 3.760106 2.568693 0.000000 15 H 2.576107 3.774651 3.153074 1.750784 0.000000 16 H 4.506997 5.078460 4.881497 3.069778 2.427981 17 H 4.967647 5.640268 4.899076 2.474988 2.619293 18 H 6.003922 6.003922 5.725429 3.915135 4.283912 19 H 5.078460 4.506997 4.881497 4.197903 4.390498 20 H 5.640268 4.967647 4.899076 4.099404 4.928572 16 17 18 19 20 16 H 0.000000 17 H 1.706455 0.000000 18 H 2.404185 2.412252 0.000000 19 H 3.103208 3.931357 2.404185 0.000000 20 H 3.931357 4.042132 2.412252 1.706455 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.174375 -1.212697 1.266152 2 6 0 0.325069 -1.867987 -0.000000 3 6 0 0.174375 -1.212697 -1.266152 4 6 0 0.174375 0.313256 -1.258064 5 6 0 -0.486964 0.893659 0.000000 6 6 0 0.174375 0.313256 1.258064 7 1 0 -0.329225 0.670878 2.156056 8 1 0 1.209546 0.658239 1.321029 9 1 0 -1.540118 0.589921 0.000000 10 6 0 -0.433240 2.421089 0.000000 11 1 0 -0.928837 2.828442 -0.882592 12 1 0 -0.928837 2.828442 0.882592 13 1 0 0.600545 2.775356 0.000000 14 1 0 1.209546 0.658239 -1.321029 15 1 0 -0.329225 0.670878 -2.156056 16 1 0 -0.826622 -1.627453 -1.551604 17 1 0 0.813068 -1.682342 -2.021066 18 1 0 0.449534 -2.948081 -0.000000 19 1 0 -0.826622 -1.627453 1.551604 20 1 0 0.813068 -1.682342 2.021066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3364931 2.2600024 1.6039371 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.5672752949 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.174375 -1.212697 1.266152 2 C 2 1.9255 1.100 0.325069 -1.867987 -0.000000 3 C 3 1.9255 1.100 0.174375 -1.212697 -1.266152 4 C 4 1.9255 1.100 0.174375 0.313256 -1.258064 5 C 5 1.9255 1.100 -0.486964 0.893659 0.000000 6 C 6 1.9255 1.100 0.174375 0.313256 1.258064 7 H 7 1.4430 1.100 -0.329225 0.670878 2.156056 8 H 8 1.4430 1.100 1.209546 0.658239 1.321029 9 H 9 1.4430 1.100 -1.540118 0.589921 0.000000 10 C 10 1.9255 1.100 -0.433240 2.421089 0.000000 11 H 11 1.4430 1.100 -0.928837 2.828442 -0.882592 12 H 12 1.4430 1.100 -0.928837 2.828442 0.882592 13 H 13 1.4430 1.100 0.600545 2.775356 0.000000 14 H 14 1.4430 1.100 1.209546 0.658239 -1.321029 15 H 15 1.4430 1.100 -0.329225 0.670878 -2.156056 16 H 16 1.4430 1.100 -0.826622 -1.627453 -1.551604 17 H 17 1.4430 1.100 0.813068 -1.682342 -2.021066 18 H 18 1.4430 1.100 0.449534 -2.948081 -0.000000 19 H 19 1.4430 1.100 -0.826622 -1.627453 1.551604 20 H 20 1.4430 1.100 0.813068 -1.682342 2.021066 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.79D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 0.000000 -0.000000 -0.004201 Ang= -0.48 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5938947. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1391 182. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1404 593. Error on total polarization charges = 0.00971 SCF Done: E(RB3LYP) = -274.436465519 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0050 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001663650 -0.001016302 -0.000722580 2 6 -0.001398872 -0.001847630 0.000833797 3 6 0.001427005 -0.001016302 -0.001119603 4 6 0.000571739 0.000285135 0.000015622 5 6 -0.000124420 0.000599040 0.000074160 6 6 0.000258244 0.000285135 -0.000510333 7 1 0.000212601 -0.000095696 -0.000623345 8 1 -0.000125394 0.000769994 0.000036337 9 1 0.000280536 -0.000609693 -0.000167213 10 6 -0.000354279 -0.000357099 0.000211168 11 1 0.000688361 -0.000048104 0.000289254 12 1 0.000073036 -0.000048104 -0.000743084 13 1 -0.000152917 0.000480639 0.000091146 14 1 -0.000091614 0.000769994 0.000093011 15 1 0.000649432 -0.000095696 0.000109531 16 1 -0.000102079 0.000853290 0.000685058 17 1 -0.000619541 0.000008583 0.001235366 18 1 -0.000822998 0.000220947 0.000490548 19 1 -0.000651137 0.000853290 -0.000236104 20 1 -0.001381352 0.000008583 -0.000042735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847630 RMS 0.000675457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001792258 RMS 0.000455844 Search for a local minimum. Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -3.42D-04 DEPred=-3.72D-04 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.0182D+00 8.7251D-01 Trust test= 9.18D-01 RLast= 2.91D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00235 0.00263 0.00365 0.00519 0.01114 Eigenvalues --- 0.01857 0.02776 0.03279 0.03349 0.03522 Eigenvalues --- 0.04296 0.04521 0.04812 0.04848 0.05392 Eigenvalues --- 0.05467 0.05471 0.05722 0.07318 0.07748 Eigenvalues --- 0.08271 0.08696 0.09952 0.10029 0.11642 Eigenvalues --- 0.13147 0.14608 0.15870 0.15990 0.16000 Eigenvalues --- 0.16019 0.17510 0.19053 0.20675 0.26002 Eigenvalues --- 0.27336 0.27549 0.27774 0.28347 0.28739 Eigenvalues --- 0.30580 0.31772 0.31900 0.31946 0.31989 Eigenvalues --- 0.31990 0.32027 0.32087 0.32090 0.32118 Eigenvalues --- 0.32141 0.32204 0.34439 0.42530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-1.46966217D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.19225 -0.19225 Iteration 1 RMS(Cart)= 0.00774834 RMS(Int)= 0.00010157 Iteration 2 RMS(Cart)= 0.00008541 RMS(Int)= 0.00003872 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003872 ClnCor: largest displacement from symmetrization is 6.12D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70914 0.00179 -0.00197 0.00631 0.00436 2.71350 R2 2.88367 0.00147 -0.00160 0.00125 -0.00036 2.88332 R3 2.11742 -0.00076 -0.00153 -0.00240 -0.00393 2.11349 R4 2.06870 0.00132 -0.00009 0.00483 0.00474 2.07344 R5 2.70914 0.00179 -0.00197 0.00631 0.00436 2.71350 R6 2.05459 0.00070 -0.00040 0.00167 0.00127 2.05586 R7 2.88367 0.00147 -0.00160 0.00125 -0.00036 2.88332 R8 2.11742 -0.00076 -0.00153 -0.00240 -0.00393 2.11349 R9 2.06870 0.00132 -0.00009 0.00483 0.00474 2.07344 R10 2.90118 0.00060 0.00021 0.00247 0.00266 2.90384 R11 2.06539 0.00077 -0.00098 0.00249 0.00151 2.06690 R12 2.05962 0.00064 -0.00060 0.00226 0.00166 2.06128 R13 2.90118 0.00060 0.00021 0.00247 0.00266 2.90384 R14 2.07129 0.00068 -0.00072 0.00225 0.00153 2.07282 R15 2.88821 0.00026 -0.00129 0.00040 -0.00089 2.88732 R16 2.05962 0.00064 -0.00060 0.00226 0.00166 2.06128 R17 2.06539 0.00077 -0.00098 0.00249 0.00151 2.06690 R18 2.06190 0.00074 -0.00089 0.00234 0.00145 2.06335 R19 2.06190 0.00074 -0.00089 0.00234 0.00145 2.06335 R20 2.06510 0.00053 -0.00068 0.00176 0.00108 2.06618 A1 2.04025 0.00028 -0.00145 0.00162 0.00010 2.04036 A2 1.72107 0.00022 0.00498 0.00689 0.01177 1.73284 A3 1.93010 -0.00043 -0.00258 -0.00871 -0.01140 1.91870 A4 1.95142 -0.00005 0.00343 0.00788 0.01123 1.96265 A5 2.01824 0.00015 -0.00144 -0.00058 -0.00214 2.01610 A6 1.75863 -0.00025 -0.00142 -0.00630 -0.00762 1.75101 A7 2.16523 -0.00088 0.00299 -0.00398 -0.00095 2.16428 A8 2.05569 0.00045 -0.00175 0.00311 0.00126 2.05695 A9 2.05569 0.00045 -0.00175 0.00311 0.00126 2.05695 A10 2.04025 0.00028 -0.00145 0.00162 0.00010 2.04036 A11 1.72107 0.00022 0.00498 0.00689 0.01177 1.73284 A12 1.93010 -0.00043 -0.00258 -0.00871 -0.01140 1.91870 A13 1.95142 -0.00005 0.00343 0.00788 0.01123 1.96265 A14 2.01824 0.00015 -0.00144 -0.00058 -0.00214 2.01610 A15 1.75863 -0.00025 -0.00142 -0.00630 -0.00762 1.75101 A16 1.96318 0.00011 -0.00040 0.00114 0.00075 1.96393 A17 1.89160 0.00009 0.00009 0.00217 0.00226 1.89386 A18 1.90049 0.00002 0.00104 0.00132 0.00236 1.90284 A19 1.91333 -0.00020 -0.00020 -0.00182 -0.00202 1.91131 A20 1.93058 -0.00004 0.00027 -0.00194 -0.00168 1.92890 A21 1.86147 0.00002 -0.00083 -0.00088 -0.00171 1.85975 A22 1.92093 0.00008 -0.00165 0.00165 -0.00002 1.92091 A23 1.88508 0.00003 -0.00040 -0.00041 -0.00081 1.88427 A24 1.94194 -0.00006 0.00091 0.00003 0.00095 1.94288 A25 1.88508 0.00003 -0.00040 -0.00041 -0.00081 1.88427 A26 1.94194 -0.00006 0.00091 0.00003 0.00095 1.94288 A27 1.88674 -0.00002 0.00060 -0.00097 -0.00037 1.88638 A28 1.96318 0.00011 -0.00040 0.00114 0.00075 1.96393 A29 1.90049 0.00002 0.00104 0.00132 0.00236 1.90284 A30 1.89160 0.00009 0.00009 0.00217 0.00226 1.89386 A31 1.93058 -0.00004 0.00027 -0.00194 -0.00168 1.92890 A32 1.91333 -0.00020 -0.00020 -0.00182 -0.00202 1.91131 A33 1.86147 0.00002 -0.00083 -0.00088 -0.00171 1.85975 A34 1.93600 0.00007 -0.00030 0.00083 0.00052 1.93652 A35 1.93600 0.00007 -0.00030 0.00083 0.00052 1.93652 A36 1.93610 -0.00006 0.00059 -0.00060 -0.00001 1.93609 A37 1.88454 -0.00004 0.00008 -0.00010 -0.00003 1.88451 A38 1.88457 -0.00003 -0.00003 -0.00050 -0.00053 1.88404 A39 1.88457 -0.00003 -0.00003 -0.00050 -0.00053 1.88404 D1 -0.25402 0.00010 0.00444 -0.00431 0.00014 -0.25388 D2 3.01345 -0.00025 0.00991 -0.02583 -0.01591 2.99754 D3 1.83821 0.00032 0.01123 0.01064 0.02192 1.86013 D4 -1.17750 -0.00003 0.01670 -0.01088 0.00587 -1.17163 D5 -2.61259 0.00004 0.01120 0.00444 0.01558 -2.59701 D6 0.65489 -0.00031 0.01667 -0.01708 -0.00048 0.65441 D7 0.60314 0.00005 -0.00055 0.00033 -0.00020 0.60294 D8 2.74952 0.00009 0.00027 -0.00044 -0.00015 2.74938 D9 -1.51516 0.00017 -0.00010 0.00040 0.00031 -1.51486 D10 -1.36156 -0.00038 -0.00845 -0.01526 -0.02375 -1.38531 D11 0.78483 -0.00035 -0.00763 -0.01603 -0.02369 0.76113 D12 2.80332 -0.00027 -0.00801 -0.01520 -0.02324 2.78009 D13 2.92276 -0.00013 -0.00813 -0.01235 -0.02046 2.90230 D14 -1.21404 -0.00010 -0.00731 -0.01312 -0.02041 -1.23445 D15 0.80446 -0.00001 -0.00768 -0.01228 -0.01995 0.78450 D16 0.25402 -0.00010 -0.00444 0.00431 -0.00014 0.25388 D17 -1.83821 -0.00032 -0.01123 -0.01064 -0.02192 -1.86013 D18 2.61259 -0.00004 -0.01120 -0.00444 -0.01558 2.59701 D19 -3.01345 0.00025 -0.00991 0.02583 0.01591 -2.99754 D20 1.17750 0.00003 -0.01670 0.01088 -0.00587 1.17163 D21 -0.65489 0.00031 -0.01667 0.01708 0.00048 -0.65441 D22 -0.60314 -0.00005 0.00055 -0.00033 0.00020 -0.60294 D23 1.51516 -0.00017 0.00010 -0.00040 -0.00031 1.51486 D24 -2.74952 -0.00009 -0.00027 0.00044 0.00015 -2.74938 D25 1.36156 0.00038 0.00845 0.01526 0.02375 1.38531 D26 -2.80332 0.00027 0.00801 0.01520 0.02324 -2.78009 D27 -0.78483 0.00035 0.00763 0.01603 0.02369 -0.76113 D28 -2.92276 0.00013 0.00813 0.01235 0.02046 -2.90230 D29 -0.80446 0.00001 0.00768 0.01228 0.01995 -0.78450 D30 1.21404 0.00010 0.00731 0.01312 0.02041 1.23445 D31 0.94999 0.00007 0.00323 -0.00389 -0.00066 0.94933 D32 -1.10417 -0.00003 0.00488 -0.00408 0.00080 -1.10337 D33 3.11087 0.00001 0.00386 -0.00266 0.00121 3.11207 D34 -1.15586 0.00002 0.00352 -0.00613 -0.00261 -1.15848 D35 3.07316 -0.00008 0.00516 -0.00632 -0.00115 3.07201 D36 1.00502 -0.00004 0.00415 -0.00490 -0.00075 1.00427 D37 3.07941 0.00015 0.00449 -0.00279 0.00169 3.08110 D38 1.02525 0.00004 0.00613 -0.00298 0.00316 1.02840 D39 -1.04290 0.00008 0.00512 -0.00156 0.00356 -1.03934 D40 -0.94999 -0.00007 -0.00323 0.00389 0.00066 -0.94933 D41 -3.07941 -0.00015 -0.00449 0.00279 -0.00169 -3.08110 D42 1.15586 -0.00002 -0.00352 0.00613 0.00261 1.15848 D43 1.10417 0.00003 -0.00488 0.00408 -0.00080 1.10337 D44 -1.02525 -0.00004 -0.00613 0.00298 -0.00316 -1.02840 D45 -3.07316 0.00008 -0.00516 0.00632 0.00115 -3.07201 D46 -3.11087 -0.00001 -0.00386 0.00266 -0.00121 -3.11207 D47 1.04290 -0.00008 -0.00512 0.00156 -0.00356 1.03934 D48 -1.00502 0.00004 -0.00415 0.00490 0.00075 -1.00427 D49 1.01999 -0.00003 0.00056 -0.00157 -0.00100 1.01899 D50 3.11430 0.00002 0.00026 -0.00060 -0.00034 3.11397 D51 -1.07445 -0.00001 0.00041 -0.00108 -0.00067 -1.07512 D52 -3.11430 -0.00002 -0.00026 0.00060 0.00034 -3.11397 D53 -1.01999 0.00003 -0.00056 0.00157 0.00100 -1.01899 D54 1.07445 0.00001 -0.00041 0.00108 0.00067 1.07512 D55 -1.04716 -0.00003 0.00015 -0.00048 -0.00033 -1.04749 D56 1.04716 0.00003 -0.00015 0.00048 0.00033 1.04749 D57 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000456 0.000300 NO Maximum Displacement 0.047174 0.001800 NO RMS Displacement 0.007736 0.001200 NO Predicted change in Energy=-7.443086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017745 0.135189 0.079108 2 6 0 0.109660 -0.157142 1.479175 3 6 0 1.280549 0.135189 2.257274 4 6 0 2.299754 1.087994 1.639694 5 6 0 2.400000 0.934537 0.114019 6 6 0 1.010329 1.087994 -0.523592 7 1 0 1.062892 0.919765 -1.600040 8 1 0 0.656232 2.113567 -0.385340 9 1 0 2.760791 -0.078749 -0.101030 10 6 0 3.396564 1.928775 -0.479982 11 1 0 4.388288 1.795946 -0.042904 12 1 0 3.483889 1.795946 -1.560227 13 1 0 3.080486 2.958371 -0.291584 14 1 0 2.009699 2.113567 1.885389 15 1 0 3.271603 0.919765 2.105543 16 1 0 1.682234 -0.901891 2.375429 17 1 0 0.995611 0.355008 3.293796 18 1 0 -0.689156 -0.721722 1.955309 19 1 0 0.069413 -0.901891 -0.330422 20 1 0 -1.065019 0.355008 -0.163349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435924 0.000000 3 C 2.535740 1.435924 0.000000 4 C 2.951961 2.524410 1.525785 0.000000 5 C 2.546698 2.881159 2.546698 1.536647 0.000000 6 C 1.525785 2.524410 2.951961 2.518417 1.536647 7 H 2.145432 3.398522 3.942310 3.471889 2.173954 8 H 2.141014 2.988525 3.359638 2.802451 2.163377 9 H 2.792577 3.087344 2.792577 2.145686 1.096889 10 C 3.897056 4.358106 3.897056 2.530402 1.527903 11 H 4.710216 4.943475 4.207966 2.773862 2.172542 12 H 4.207966 4.943475 4.710216 3.484662 2.172542 13 H 4.207946 4.654871 4.207946 2.799587 2.173357 14 H 3.359638 2.988525 2.141014 1.093755 2.163377 15 H 3.942310 3.398522 2.145432 1.090782 2.173954 16 H 3.039499 1.957272 1.118412 2.209588 3.000272 17 H 3.377784 2.083280 1.097218 2.230271 3.524080 18 H 2.169151 1.087915 2.169151 3.508314 3.959346 19 H 1.118412 1.957272 3.039499 3.579863 3.000272 20 H 1.097218 2.083280 3.377784 3.887149 3.524080 6 7 8 9 10 6 C 0.000000 7 H 1.090782 0.000000 8 H 1.093755 1.751009 0.000000 9 H 2.145686 2.475263 3.052254 0.000000 10 C 2.530402 2.778247 2.748186 2.139618 0.000000 11 H 3.484662 3.775001 3.761169 2.483265 1.091878 12 H 2.773862 2.574977 3.078455 2.483265 1.091878 13 H 2.799587 3.152564 2.568947 3.059839 1.093374 14 H 2.802451 3.803923 2.643499 3.052254 2.748186 15 H 3.471889 4.313903 3.803923 2.475263 2.778247 16 H 3.579863 4.416602 4.215154 2.823774 4.370924 17 H 3.887149 4.926775 4.091913 3.850825 4.741594 18 H 3.508314 4.290065 3.915044 4.067441 5.445078 19 H 2.209588 2.432563 3.072518 2.823774 4.370924 20 H 2.230271 2.628884 2.470731 3.850825 4.741594 11 12 13 14 15 11 H 0.000000 12 H 1.766411 0.000000 13 H 1.767320 1.767320 0.000000 14 H 3.078455 3.761169 2.568947 0.000000 15 H 2.574977 3.775001 3.152564 1.751009 0.000000 16 H 4.522100 5.100360 4.895885 3.072518 2.432563 17 H 4.971934 5.641752 4.896851 2.470731 2.628884 18 H 6.009321 6.009321 5.727286 3.915044 4.290065 19 H 5.100360 4.522100 4.895885 4.215154 4.416602 20 H 5.641752 4.971934 4.896851 4.091913 4.926775 16 17 18 19 20 16 H 0.000000 17 H 1.701366 0.000000 18 H 2.415047 2.406103 0.000000 19 H 3.150051 3.946212 2.415047 0.000000 20 H 3.946212 4.024680 2.406103 1.701366 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.173280 -1.212536 1.267870 2 6 0 0.324261 -1.869489 0.000000 3 6 0 0.173280 -1.212536 -1.267870 4 6 0 0.173280 0.313225 -1.259208 5 6 0 -0.488158 0.894756 -0.000000 6 6 0 0.173280 0.313225 1.259208 7 1 0 -0.330485 0.673898 2.156951 8 1 0 1.208443 0.660823 1.321749 9 1 0 -1.541870 0.590033 -0.000000 10 6 0 -0.436113 2.421772 -0.000000 11 1 0 -0.932090 2.829391 -0.883205 12 1 0 -0.932090 2.829391 0.883205 13 1 0 0.597832 2.777335 -0.000000 14 1 0 1.208443 0.660823 -1.321749 15 1 0 -0.330485 0.673898 -2.156951 16 1 0 -0.814417 -1.637927 -1.575026 17 1 0 0.829223 -1.680926 -2.012340 18 1 0 0.464035 -2.948388 0.000000 19 1 0 -0.814417 -1.637927 1.575026 20 1 0 0.829223 -1.680926 2.012340 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3271134 2.2572129 1.6011328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.3058719522 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.173280 -1.212536 1.267870 2 C 2 1.9255 1.100 0.324261 -1.869489 0.000000 3 C 3 1.9255 1.100 0.173280 -1.212536 -1.267870 4 C 4 1.9255 1.100 0.173280 0.313225 -1.259208 5 C 5 1.9255 1.100 -0.488158 0.894756 -0.000000 6 C 6 1.9255 1.100 0.173280 0.313225 1.259208 7 H 7 1.4430 1.100 -0.330485 0.673898 2.156951 8 H 8 1.4430 1.100 1.208443 0.660823 1.321749 9 H 9 1.4430 1.100 -1.541870 0.590033 -0.000000 10 C 10 1.9255 1.100 -0.436113 2.421772 -0.000000 11 H 11 1.4430 1.100 -0.932090 2.829391 -0.883205 12 H 12 1.4430 1.100 -0.932090 2.829391 0.883205 13 H 13 1.4430 1.100 0.597832 2.777335 -0.000000 14 H 14 1.4430 1.100 1.208443 0.660823 -1.321749 15 H 15 1.4430 1.100 -0.330485 0.673898 -2.156951 16 H 16 1.4430 1.100 -0.814417 -1.637927 -1.575026 17 H 17 1.4430 1.100 0.829223 -1.680926 -2.012340 18 H 18 1.4430 1.100 0.464035 -2.948388 0.000000 19 H 19 1.4430 1.100 -0.814417 -1.637927 1.575026 20 H 20 1.4430 1.100 0.829223 -1.680926 2.012340 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.74D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000750 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5972763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1400. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1409 390. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1400. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1119 713. Error on total polarization charges = 0.00972 SCF Done: E(RB3LYP) = -274.436544167 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000894288 -0.000048998 0.001019987 2 6 -0.000037203 -0.001198818 0.000022175 3 6 -0.001322606 -0.000048998 0.000301392 4 6 0.001517339 0.000428478 -0.000707922 5 6 -0.000589350 -0.000388542 0.000351282 6 6 0.001344509 0.000428478 -0.000997881 7 1 0.000058235 -0.000194523 -0.000046480 8 1 -0.000225241 0.000147707 0.000147600 9 1 0.000116226 -0.000183355 -0.000069276 10 6 -0.000046210 0.000101903 0.000027543 11 1 0.000229312 -0.000035703 0.000095784 12 1 0.000024836 -0.000035703 -0.000247269 13 1 -0.000046623 0.000180559 0.000027789 14 1 -0.000236979 0.000147707 0.000127906 15 1 0.000068587 -0.000194523 -0.000029112 16 1 0.000331849 0.000373226 0.000000766 17 1 -0.000088107 0.000146517 0.000277545 18 1 -0.000075435 -0.000145156 0.000044963 19 1 0.000157192 0.000373226 -0.000292259 20 1 -0.000286043 0.000146517 -0.000054533 ------------------------------------------------------------------- Cartesian Forces: Max 0.001517339 RMS 0.000464800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136000 RMS 0.000220601 Search for a local minimum. Step number 9 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.86D-05 DEPred=-7.44D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 2.0182D+00 2.8475D-01 Trust test= 1.06D+00 RLast= 9.49D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00152 0.00263 0.00365 0.00519 0.01342 Eigenvalues --- 0.01867 0.02934 0.03276 0.03365 0.03680 Eigenvalues --- 0.04520 0.04675 0.04821 0.04874 0.05355 Eigenvalues --- 0.05464 0.05466 0.05767 0.07763 0.08114 Eigenvalues --- 0.08281 0.08957 0.10099 0.10178 0.11557 Eigenvalues --- 0.12959 0.14619 0.15901 0.15990 0.16000 Eigenvalues --- 0.16019 0.17497 0.19051 0.20810 0.26647 Eigenvalues --- 0.27331 0.27776 0.28281 0.28347 0.28775 Eigenvalues --- 0.30566 0.31131 0.31788 0.31908 0.31946 Eigenvalues --- 0.31989 0.32001 0.32027 0.32090 0.32104 Eigenvalues --- 0.32141 0.32178 0.34444 0.38462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-8.52617382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13375 0.28420 -0.41794 Iteration 1 RMS(Cart)= 0.01126835 RMS(Int)= 0.00012352 Iteration 2 RMS(Cart)= 0.00013033 RMS(Int)= 0.00006614 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006614 ClnCor: largest displacement from symmetrization is 4.01D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71350 0.00028 -0.00370 0.00330 -0.00039 2.71311 R2 2.88332 0.00114 -0.00353 0.00392 0.00038 2.88370 R3 2.11349 -0.00022 -0.00384 0.00215 -0.00170 2.11180 R4 2.07344 0.00031 0.00043 0.00165 0.00208 2.07552 R5 2.71350 0.00028 -0.00370 0.00330 -0.00039 2.71311 R6 2.05586 0.00015 -0.00070 0.00107 0.00037 2.05624 R7 2.88332 0.00114 -0.00353 0.00392 0.00038 2.88370 R8 2.11349 -0.00022 -0.00384 0.00215 -0.00170 2.11180 R9 2.07344 0.00031 0.00043 0.00165 0.00208 2.07552 R10 2.90384 -0.00012 0.00081 -0.00031 0.00049 2.90433 R11 2.06690 0.00023 -0.00193 0.00232 0.00039 2.06729 R12 2.06128 0.00008 -0.00108 0.00119 0.00011 2.06139 R13 2.90384 -0.00012 0.00081 -0.00031 0.00049 2.90433 R14 2.07282 0.00022 -0.00136 0.00173 0.00037 2.07319 R15 2.88732 0.00029 -0.00292 0.00265 -0.00027 2.88704 R16 2.06128 0.00008 -0.00108 0.00119 0.00011 2.06139 R17 2.06690 0.00023 -0.00193 0.00232 0.00039 2.06729 R18 2.06335 0.00024 -0.00174 0.00208 0.00034 2.06369 R19 2.06335 0.00024 -0.00174 0.00208 0.00034 2.06369 R20 2.06618 0.00020 -0.00133 0.00158 0.00025 2.06643 A1 2.04036 0.00025 -0.00315 0.00546 0.00206 2.04242 A2 1.73284 0.00019 0.01241 -0.00732 0.00498 1.73782 A3 1.91870 -0.00009 -0.00714 0.00243 -0.00489 1.91382 A4 1.96265 -0.00055 0.00896 -0.00563 0.00323 1.96588 A5 2.01610 0.00005 -0.00341 0.00330 -0.00032 2.01578 A6 1.75101 0.00012 -0.00411 -0.00123 -0.00516 1.74585 A7 2.16428 -0.00043 0.00638 -0.00515 0.00125 2.16553 A8 2.05695 0.00022 -0.00363 0.00313 -0.00050 2.05645 A9 2.05695 0.00022 -0.00363 0.00313 -0.00050 2.05645 A10 2.04036 0.00025 -0.00315 0.00546 0.00206 2.04242 A11 1.73284 0.00019 0.01241 -0.00732 0.00498 1.73782 A12 1.91870 -0.00009 -0.00714 0.00243 -0.00489 1.91382 A13 1.96265 -0.00055 0.00896 -0.00563 0.00323 1.96588 A14 2.01610 0.00005 -0.00341 0.00330 -0.00032 2.01578 A15 1.75101 0.00012 -0.00411 -0.00123 -0.00516 1.74585 A16 1.96393 -0.00003 -0.00077 0.00033 -0.00045 1.96348 A17 1.89386 -0.00011 0.00050 -0.00017 0.00033 1.89419 A18 1.90284 -0.00002 0.00258 -0.00211 0.00047 1.90331 A19 1.91131 0.00004 -0.00070 0.00034 -0.00036 1.91095 A20 1.92890 0.00004 0.00037 -0.00054 -0.00018 1.92873 A21 1.85975 0.00008 -0.00203 0.00227 0.00024 1.85999 A22 1.92091 0.00004 -0.00358 0.00299 -0.00061 1.92029 A23 1.88427 0.00004 -0.00097 0.00102 0.00003 1.88430 A24 1.94288 -0.00007 0.00210 -0.00190 0.00021 1.94309 A25 1.88427 0.00004 -0.00097 0.00102 0.00003 1.88430 A26 1.94288 -0.00007 0.00210 -0.00190 0.00021 1.94309 A27 1.88638 0.00002 0.00126 -0.00113 0.00013 1.88651 A28 1.96393 -0.00003 -0.00077 0.00033 -0.00045 1.96348 A29 1.90284 -0.00002 0.00258 -0.00211 0.00047 1.90331 A30 1.89386 -0.00011 0.00050 -0.00017 0.00033 1.89419 A31 1.92890 0.00004 0.00037 -0.00054 -0.00018 1.92873 A32 1.91131 0.00004 -0.00070 0.00034 -0.00036 1.91095 A33 1.85975 0.00008 -0.00203 0.00227 0.00024 1.85999 A34 1.93652 0.00001 -0.00059 0.00072 0.00014 1.93666 A35 1.93652 0.00001 -0.00059 0.00072 0.00014 1.93666 A36 1.93609 -0.00001 0.00128 -0.00125 0.00003 1.93612 A37 1.88451 -0.00000 0.00016 -0.00010 0.00006 1.88457 A38 1.88404 -0.00001 -0.00013 -0.00006 -0.00019 1.88385 A39 1.88404 -0.00001 -0.00013 -0.00006 -0.00019 1.88385 D1 -0.25388 0.00042 0.00967 0.01904 0.02874 -0.22514 D2 2.99754 0.00025 0.01941 0.00661 0.02606 3.02361 D3 1.86013 0.00000 0.02735 0.00979 0.03722 1.89735 D4 -1.17163 -0.00017 0.03710 -0.00264 0.03454 -1.13709 D5 -2.59701 0.00019 0.02643 0.00603 0.03234 -2.56467 D6 0.65441 0.00002 0.03618 -0.00640 0.02966 0.68407 D7 0.60294 -0.00014 -0.00121 -0.01119 -0.01239 0.59055 D8 2.74938 -0.00013 0.00057 -0.01318 -0.01259 2.73679 D9 -1.51486 -0.00010 -0.00018 -0.01171 -0.01188 -1.52673 D10 -1.38531 -0.00016 -0.02155 -0.00115 -0.02274 -1.40805 D11 0.76113 -0.00014 -0.01976 -0.00313 -0.02294 0.73819 D12 2.78009 -0.00012 -0.02052 -0.00167 -0.02223 2.75785 D13 2.90230 0.00005 -0.02040 0.00224 -0.01814 2.88416 D14 -1.23445 0.00006 -0.01862 0.00025 -0.01834 -1.25278 D15 0.78450 0.00008 -0.01937 0.00171 -0.01763 0.76688 D16 0.25388 -0.00042 -0.00967 -0.01904 -0.02874 0.22514 D17 -1.86013 -0.00000 -0.02735 -0.00979 -0.03722 -1.89735 D18 2.59701 -0.00019 -0.02643 -0.00603 -0.03234 2.56467 D19 -2.99754 -0.00025 -0.01941 -0.00661 -0.02606 -3.02361 D20 1.17163 0.00017 -0.03710 0.00264 -0.03454 1.13709 D21 -0.65441 -0.00002 -0.03618 0.00640 -0.02966 -0.68407 D22 -0.60294 0.00014 0.00121 0.01119 0.01239 -0.59055 D23 1.51486 0.00010 0.00018 0.01171 0.01188 1.52673 D24 -2.74938 0.00013 -0.00057 0.01318 0.01259 -2.73679 D25 1.38531 0.00016 0.02155 0.00115 0.02274 1.40805 D26 -2.78009 0.00012 0.02052 0.00167 0.02223 -2.75785 D27 -0.76113 0.00014 0.01976 0.00313 0.02294 -0.73819 D28 -2.90230 -0.00005 0.02040 -0.00224 0.01814 -2.88416 D29 -0.78450 -0.00008 0.01937 -0.00171 0.01763 -0.76688 D30 1.23445 -0.00006 0.01862 -0.00025 0.01834 1.25278 D31 0.94933 0.00004 0.00694 -0.00510 0.00184 0.95117 D32 -1.10337 -0.00006 0.01071 -0.00859 0.00212 -1.10125 D33 3.11207 -0.00007 0.00856 -0.00673 0.00182 3.11389 D34 -1.15848 0.00017 0.00730 -0.00533 0.00196 -1.15651 D35 3.07201 0.00007 0.01107 -0.00882 0.00225 3.07426 D36 1.00427 0.00006 0.00892 -0.00697 0.00195 1.00621 D37 3.08110 0.00003 0.00998 -0.00799 0.00200 3.08310 D38 1.02840 -0.00007 0.01376 -0.01148 0.00228 1.03068 D39 -1.03934 -0.00009 0.01160 -0.00962 0.00198 -1.03736 D40 -0.94933 -0.00004 -0.00694 0.00510 -0.00184 -0.95117 D41 -3.08110 -0.00003 -0.00998 0.00799 -0.00200 -3.08310 D42 1.15848 -0.00017 -0.00730 0.00533 -0.00196 1.15651 D43 1.10337 0.00006 -0.01071 0.00859 -0.00212 1.10125 D44 -1.02840 0.00007 -0.01376 0.01148 -0.00228 -1.03068 D45 -3.07201 -0.00007 -0.01107 0.00882 -0.00225 -3.07426 D46 -3.11207 0.00007 -0.00856 0.00673 -0.00182 -3.11389 D47 1.03934 0.00009 -0.01160 0.00962 -0.00198 1.03736 D48 -1.00427 -0.00006 -0.00892 0.00697 -0.00195 -1.00621 D49 1.01899 0.00002 0.00109 -0.00098 0.00012 1.01910 D50 3.11397 0.00003 0.00051 -0.00014 0.00037 3.11434 D51 -1.07512 0.00003 0.00080 -0.00056 0.00024 -1.07487 D52 -3.11397 -0.00003 -0.00051 0.00014 -0.00037 -3.11434 D53 -1.01899 -0.00002 -0.00109 0.00098 -0.00012 -1.01910 D54 1.07512 -0.00003 -0.00080 0.00056 -0.00024 1.07487 D55 -1.04749 -0.00001 0.00029 -0.00042 -0.00013 -1.04762 D56 1.04749 0.00001 -0.00029 0.00042 0.00013 1.04762 D57 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001136 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.065021 0.001800 NO RMS Displacement 0.011268 0.001200 NO Predicted change in Energy=-3.996749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018262 0.137154 0.079140 2 6 0 0.116499 -0.170123 1.475099 3 6 0 1.280276 0.137154 2.257713 4 6 0 2.299677 1.089777 1.639674 5 6 0 2.400144 0.934518 0.113933 6 6 0 1.010310 1.089777 -0.523514 7 1 0 1.062808 0.922367 -1.600152 8 1 0 0.657417 2.115839 -0.384174 9 1 0 2.759096 -0.079864 -0.100020 10 6 0 3.398366 1.926276 -0.481056 11 1 0 4.390040 1.792330 -0.043756 12 1 0 3.485472 1.792330 -1.561363 13 1 0 3.084095 2.956762 -0.293735 14 1 0 2.009237 2.115839 1.883792 15 1 0 3.271661 0.922367 2.105670 16 1 0 1.686329 -0.894256 2.399674 17 1 0 0.981405 0.368679 3.288915 18 1 0 -0.671050 -0.756129 1.944517 19 1 0 0.050036 -0.894256 -0.345557 20 1 0 -1.067484 0.368679 -0.148532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435716 0.000000 3 C 2.536214 1.435716 0.000000 4 C 2.952219 2.526005 1.525989 0.000000 5 C 2.546702 2.878896 2.546702 1.536907 0.000000 6 C 1.525989 2.526005 2.952219 2.518302 1.536907 7 H 2.145995 3.397971 3.942966 3.471936 2.174099 8 H 2.141588 2.995849 3.358976 2.801032 2.163499 9 H 2.791579 3.077738 2.791579 2.146080 1.097084 10 C 3.897194 4.357991 3.897194 2.530681 1.527757 11 H 4.710397 4.941791 4.207969 2.774371 2.172647 12 H 4.207969 4.941791 4.710397 3.485158 2.172647 13 H 4.208782 4.659701 4.208782 2.799824 2.173350 14 H 3.358976 2.995849 2.141588 1.093962 2.163499 15 H 3.942966 3.397971 2.145995 1.090841 2.174099 16 H 3.058482 1.960504 1.117514 2.211376 3.013064 17 H 3.369806 2.080457 1.098319 2.231103 3.523281 18 H 2.168806 1.088113 2.168806 3.510772 3.954942 19 H 1.117514 1.960504 3.058482 3.597001 3.013064 20 H 1.098319 2.080457 3.369806 3.880133 3.523281 6 7 8 9 10 6 C 0.000000 7 H 1.090841 0.000000 8 H 1.093962 1.751377 0.000000 9 H 2.146080 2.476340 3.052689 0.000000 10 C 2.530681 2.777596 2.749204 2.139732 0.000000 11 H 3.485158 3.774875 3.762050 2.483597 1.092058 12 H 2.774371 2.574420 3.080313 2.483597 1.092058 13 H 2.799824 3.151363 2.569843 3.060106 1.093507 14 H 2.801032 3.802364 2.640282 3.052689 2.749204 15 H 3.471936 4.314180 3.802364 2.476340 2.777596 16 H 3.597001 4.437061 4.227191 2.839460 4.380077 17 H 3.880133 4.920994 4.080334 3.853084 4.741360 18 H 3.510772 4.288158 3.928846 4.050108 5.444158 19 H 2.211376 2.428958 3.071006 2.839460 4.380077 20 H 2.231103 2.636649 2.466451 3.853084 4.741360 11 12 13 14 15 11 H 0.000000 12 H 1.766741 0.000000 13 H 1.767452 1.767452 0.000000 14 H 3.080313 3.762050 2.569843 0.000000 15 H 2.574420 3.774875 3.151363 1.751377 0.000000 16 H 4.527488 5.113166 4.902911 3.071006 2.428958 17 H 4.975166 5.641129 4.894371 2.466451 2.636649 18 H 6.005207 6.005207 5.735543 3.928846 4.288158 19 H 5.113166 4.527488 4.902911 4.227191 4.437061 20 H 5.641129 4.975166 4.894371 4.080334 4.920994 16 17 18 19 20 16 H 0.000000 17 H 1.697844 0.000000 18 H 2.404888 2.408985 0.000000 19 H 3.195896 3.958768 2.404888 0.000000 20 H 3.958768 4.001748 2.408985 1.697844 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.175879 -1.211912 1.268107 2 6 0 0.309757 -1.871656 -0.000000 3 6 0 0.175879 -1.211912 -1.268107 4 6 0 0.175879 0.314051 -1.259151 5 6 0 -0.486956 0.894802 0.000000 6 6 0 0.175879 0.314051 1.259151 7 1 0 -0.327179 0.675398 2.157090 8 1 0 1.211216 0.662059 1.320141 9 1 0 -1.540266 0.587995 0.000000 10 6 0 -0.437659 2.421764 0.000000 11 1 0 -0.934305 2.828692 -0.883370 12 1 0 -0.934305 2.828692 0.883370 13 1 0 0.595760 2.779260 0.000000 14 1 0 1.211216 0.662059 -1.320141 15 1 0 -0.327179 0.675398 -2.157090 16 1 0 -0.802231 -1.640098 -1.597948 17 1 0 0.846617 -1.680386 -2.000874 18 1 0 0.424326 -2.953721 -0.000000 19 1 0 -0.802231 -1.640098 1.597948 20 1 0 0.846617 -1.680386 2.000874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241891 2.2566739 1.6006734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.2514346066 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.175879 -1.211912 1.268107 2 C 2 1.9255 1.100 0.309757 -1.871656 -0.000000 3 C 3 1.9255 1.100 0.175879 -1.211912 -1.268107 4 C 4 1.9255 1.100 0.175879 0.314051 -1.259151 5 C 5 1.9255 1.100 -0.486956 0.894802 0.000000 6 C 6 1.9255 1.100 0.175879 0.314051 1.259151 7 H 7 1.4430 1.100 -0.327179 0.675398 2.157090 8 H 8 1.4430 1.100 1.211216 0.662059 1.320141 9 H 9 1.4430 1.100 -1.540266 0.587995 0.000000 10 C 10 1.9255 1.100 -0.437659 2.421764 0.000000 11 H 11 1.4430 1.100 -0.934305 2.828692 -0.883370 12 H 12 1.4430 1.100 -0.934305 2.828692 0.883370 13 H 13 1.4430 1.100 0.595760 2.779260 0.000000 14 H 14 1.4430 1.100 1.211216 0.662059 -1.320141 15 H 15 1.4430 1.100 -0.327179 0.675398 -2.157090 16 H 16 1.4430 1.100 -0.802231 -1.640098 -1.597948 17 H 17 1.4430 1.100 0.846617 -1.680386 -2.000874 18 H 18 1.4430 1.100 0.424326 -2.953721 -0.000000 19 H 19 1.4430 1.100 -0.802231 -1.640098 1.597948 20 H 20 1.4430 1.100 0.846617 -1.680386 2.000874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.52D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000429 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6006675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1386 623. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1262 231. Error on total polarization charges = 0.00975 SCF Done: E(RB3LYP) = -274.436586219 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000940196 -0.000308895 0.000805492 2 6 0.000086224 -0.000936885 -0.000051394 3 6 -0.001155776 -0.000308895 0.000443811 4 6 0.001081198 0.000559937 -0.000644347 5 6 -0.000717794 -0.000450590 0.000427841 6 6 0.001081109 0.000559937 -0.000644496 7 1 -0.000013147 -0.000207059 0.000001045 8 1 -0.000097490 0.000057222 0.000093482 9 1 0.000080735 -0.000088017 -0.000048122 10 6 0.000049046 0.000196357 -0.000029234 11 1 0.000129043 -0.000035418 0.000043517 12 1 0.000023111 -0.000035418 -0.000134208 13 1 -0.000032515 0.000099902 0.000019381 14 1 -0.000128604 0.000057222 0.000041281 15 1 -0.000007174 -0.000207059 0.000011067 16 1 0.000532899 0.000253186 -0.000049260 17 1 -0.000049135 0.000148289 0.000080283 18 1 -0.000124380 0.000244709 0.000074137 19 1 0.000296837 0.000253186 -0.000445304 20 1 -0.000093991 0.000148289 0.000005027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155776 RMS 0.000406675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818196 RMS 0.000176575 Search for a local minimum. Step number 10 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.21D-05 DEPred=-4.00D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 2.0182D+00 4.0503D-01 Trust test= 1.05D+00 RLast= 1.35D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00143 0.00263 0.00362 0.00519 0.01382 Eigenvalues --- 0.01868 0.02881 0.03215 0.03364 0.03684 Eigenvalues --- 0.04517 0.04666 0.04811 0.04883 0.05337 Eigenvalues --- 0.05465 0.05466 0.05771 0.07760 0.08160 Eigenvalues --- 0.08276 0.09191 0.10111 0.10149 0.11563 Eigenvalues --- 0.12790 0.14626 0.15906 0.15992 0.16000 Eigenvalues --- 0.16017 0.17557 0.19116 0.20533 0.26378 Eigenvalues --- 0.27321 0.27673 0.27765 0.28355 0.28836 Eigenvalues --- 0.30372 0.31322 0.31784 0.31943 0.31946 Eigenvalues --- 0.31989 0.31999 0.32027 0.32090 0.32102 Eigenvalues --- 0.32141 0.32181 0.34366 0.37127 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-6.36430415D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64582 -0.19194 -0.43731 -0.01657 Iteration 1 RMS(Cart)= 0.01079950 RMS(Int)= 0.00012305 Iteration 2 RMS(Cart)= 0.00013186 RMS(Int)= 0.00003520 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003520 ClnCor: largest displacement from symmetrization is 5.71D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71311 0.00023 0.00156 -0.00135 0.00019 2.71330 R2 2.88370 0.00082 -0.00005 0.00332 0.00326 2.88697 R3 2.11180 -0.00004 -0.00301 0.00011 -0.00290 2.10890 R4 2.07552 0.00012 0.00349 -0.00136 0.00213 2.07765 R5 2.71311 0.00023 0.00156 -0.00135 0.00019 2.71330 R6 2.05624 -0.00001 0.00079 -0.00057 0.00022 2.05645 R7 2.88370 0.00082 -0.00005 0.00332 0.00326 2.88697 R8 2.11180 -0.00004 -0.00301 0.00011 -0.00290 2.10890 R9 2.07552 0.00012 0.00349 -0.00136 0.00213 2.07765 R10 2.90433 -0.00025 0.00154 -0.00221 -0.00066 2.90368 R11 2.06729 0.00010 0.00085 -0.00052 0.00033 2.06762 R12 2.06139 0.00003 0.00077 -0.00073 0.00004 2.06143 R13 2.90433 -0.00025 0.00154 -0.00221 -0.00066 2.90368 R14 2.07319 0.00011 0.00087 -0.00042 0.00046 2.07364 R15 2.88704 0.00030 -0.00069 0.00102 0.00033 2.88737 R16 2.06139 0.00003 0.00077 -0.00073 0.00004 2.06143 R17 2.06729 0.00010 0.00085 -0.00052 0.00033 2.06762 R18 2.06369 0.00014 0.00080 -0.00037 0.00043 2.06412 R19 2.06369 0.00014 0.00080 -0.00037 0.00043 2.06412 R20 2.06643 0.00011 0.00060 -0.00025 0.00034 2.06677 A1 2.04242 0.00010 0.00125 -0.00046 0.00063 2.04305 A2 1.73782 0.00034 0.00899 0.00384 0.01275 1.75057 A3 1.91382 -0.00002 -0.00855 0.00216 -0.00638 1.90744 A4 1.96588 -0.00055 0.00748 -0.00841 -0.00103 1.96485 A5 2.01578 0.00002 -0.00130 -0.00080 -0.00214 2.01365 A6 1.74585 0.00015 -0.00691 0.00468 -0.00216 1.74369 A7 2.16553 -0.00027 0.00063 0.00104 0.00156 2.16709 A8 2.05645 0.00014 0.00010 -0.00028 -0.00020 2.05625 A9 2.05645 0.00014 0.00010 -0.00028 -0.00020 2.05625 A10 2.04242 0.00010 0.00125 -0.00046 0.00063 2.04305 A11 1.73782 0.00034 0.00899 0.00384 0.01275 1.75057 A12 1.91382 -0.00002 -0.00855 0.00216 -0.00638 1.90744 A13 1.96588 -0.00055 0.00748 -0.00841 -0.00103 1.96485 A14 2.01578 0.00002 -0.00130 -0.00080 -0.00214 2.01365 A15 1.74585 0.00015 -0.00691 0.00468 -0.00216 1.74369 A16 1.96348 -0.00001 0.00002 -0.00109 -0.00110 1.96239 A17 1.89419 -0.00001 0.00124 -0.00060 0.00066 1.89485 A18 1.90331 -0.00011 0.00146 -0.00288 -0.00141 1.90190 A19 1.91095 -0.00002 -0.00116 0.00152 0.00036 1.91131 A20 1.92873 0.00009 -0.00085 0.00108 0.00024 1.92896 A21 1.85999 0.00007 -0.00069 0.00210 0.00140 1.86139 A22 1.92029 0.00006 -0.00055 -0.00002 -0.00059 1.91971 A23 1.88430 0.00005 -0.00038 0.00087 0.00049 1.88480 A24 1.94309 -0.00008 0.00064 -0.00085 -0.00019 1.94290 A25 1.88430 0.00005 -0.00038 0.00087 0.00049 1.88480 A26 1.94309 -0.00008 0.00064 -0.00085 -0.00019 1.94290 A27 1.88651 0.00002 -0.00003 0.00008 0.00005 1.88655 A28 1.96348 -0.00001 0.00002 -0.00109 -0.00110 1.96239 A29 1.90331 -0.00011 0.00146 -0.00288 -0.00141 1.90190 A30 1.89419 -0.00001 0.00124 -0.00060 0.00066 1.89485 A31 1.92873 0.00009 -0.00085 0.00108 0.00024 1.92896 A32 1.91095 -0.00002 -0.00116 0.00152 0.00036 1.91131 A33 1.85999 0.00007 -0.00069 0.00210 0.00140 1.86139 A34 1.93666 -0.00000 0.00030 -0.00027 0.00002 1.93668 A35 1.93666 -0.00000 0.00030 -0.00027 0.00002 1.93668 A36 1.93612 -0.00001 0.00006 0.00010 0.00016 1.93628 A37 1.88457 -0.00001 0.00004 -0.00008 -0.00004 1.88453 A38 1.88385 0.00001 -0.00037 0.00027 -0.00009 1.88376 A39 1.88385 0.00001 -0.00037 0.00027 -0.00009 1.88376 D1 -0.22514 0.00028 0.01901 0.00533 0.02433 -0.20081 D2 3.02361 0.00008 0.01047 0.00000 0.01046 3.03407 D3 1.89735 -0.00012 0.03496 -0.00258 0.03243 1.92979 D4 -1.13709 -0.00031 0.02641 -0.00791 0.01856 -1.11852 D5 -2.56467 0.00018 0.02892 0.00470 0.03356 -2.53111 D6 0.68407 -0.00001 0.02038 -0.00063 0.01970 0.70377 D7 0.59055 -0.00008 -0.00814 -0.00132 -0.00945 0.58109 D8 2.73679 -0.00006 -0.00817 -0.00274 -0.01091 2.72588 D9 -1.52673 -0.00004 -0.00754 -0.00212 -0.00965 -1.53638 D10 -1.40805 -0.00017 -0.02619 0.00025 -0.02597 -1.43402 D11 0.73819 -0.00015 -0.02623 -0.00118 -0.02742 0.71077 D12 2.75785 -0.00013 -0.02559 -0.00056 -0.02616 2.73169 D13 2.88416 0.00001 -0.02170 0.00068 -0.02103 2.86313 D14 -1.25278 0.00003 -0.02173 -0.00074 -0.02248 -1.27526 D15 0.76688 0.00005 -0.02110 -0.00012 -0.02122 0.74566 D16 0.22514 -0.00028 -0.01901 -0.00533 -0.02433 0.20081 D17 -1.89735 0.00012 -0.03496 0.00258 -0.03243 -1.92979 D18 2.56467 -0.00018 -0.02892 -0.00470 -0.03356 2.53111 D19 -3.02361 -0.00008 -0.01047 -0.00000 -0.01046 -3.03407 D20 1.13709 0.00031 -0.02641 0.00791 -0.01856 1.11852 D21 -0.68407 0.00001 -0.02038 0.00063 -0.01970 -0.70377 D22 -0.59055 0.00008 0.00814 0.00132 0.00945 -0.58109 D23 1.52673 0.00004 0.00754 0.00212 0.00965 1.53638 D24 -2.73679 0.00006 0.00817 0.00274 0.01091 -2.72588 D25 1.40805 0.00017 0.02619 -0.00025 0.02597 1.43402 D26 -2.75785 0.00013 0.02559 0.00056 0.02616 -2.73169 D27 -0.73819 0.00015 0.02623 0.00118 0.02742 -0.71077 D28 -2.88416 -0.00001 0.02170 -0.00068 0.02103 -2.86313 D29 -0.76688 -0.00005 0.02110 0.00012 0.02122 -0.74566 D30 1.25278 -0.00003 0.02173 0.00074 0.02248 1.27526 D31 0.95117 0.00012 0.00117 0.00326 0.00443 0.95560 D32 -1.10125 0.00000 0.00216 0.00172 0.00387 -1.09737 D33 3.11389 0.00000 0.00206 0.00157 0.00362 3.11752 D34 -1.15651 0.00015 0.00039 0.00368 0.00407 -1.15244 D35 3.07426 0.00004 0.00137 0.00213 0.00352 3.07777 D36 1.00621 0.00003 0.00127 0.00199 0.00326 1.00948 D37 3.08310 0.00003 0.00244 -0.00043 0.00201 3.08511 D38 1.03068 -0.00009 0.00343 -0.00198 0.00145 1.03213 D39 -1.03736 -0.00009 0.00333 -0.00213 0.00120 -1.03616 D40 -0.95117 -0.00012 -0.00117 -0.00326 -0.00443 -0.95560 D41 -3.08310 -0.00003 -0.00244 0.00043 -0.00201 -3.08511 D42 1.15651 -0.00015 -0.00039 -0.00368 -0.00407 1.15244 D43 1.10125 -0.00000 -0.00216 -0.00172 -0.00387 1.09737 D44 -1.03068 0.00009 -0.00343 0.00198 -0.00145 -1.03213 D45 -3.07426 -0.00004 -0.00137 -0.00213 -0.00352 -3.07777 D46 -3.11389 -0.00000 -0.00206 -0.00157 -0.00362 -3.11752 D47 1.03736 0.00009 -0.00333 0.00213 -0.00120 1.03616 D48 -1.00621 -0.00003 -0.00127 -0.00199 -0.00326 -1.00948 D49 1.01910 0.00002 -0.00033 0.00085 0.00053 1.01963 D50 3.11434 0.00001 0.00011 0.00039 0.00051 3.11485 D51 -1.07487 0.00002 -0.00011 0.00062 0.00052 -1.07435 D52 -3.11434 -0.00001 -0.00011 -0.00039 -0.00051 -3.11485 D53 -1.01910 -0.00002 0.00033 -0.00085 -0.00053 -1.01963 D54 1.07487 -0.00002 0.00011 -0.00062 -0.00052 1.07435 D55 -1.04762 0.00000 -0.00022 0.00023 0.00001 -1.04761 D56 1.04762 -0.00000 0.00022 -0.00023 -0.00001 1.04761 D57 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.048050 0.001800 NO RMS Displacement 0.010790 0.001200 NO Predicted change in Energy=-3.077284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018484 0.135992 0.078558 2 6 0 0.123557 -0.184638 1.470892 3 6 0 1.280682 0.135992 2.258186 4 6 0 2.299369 1.091544 1.639224 5 6 0 2.399914 0.934024 0.114071 6 6 0 1.010560 1.091544 -0.523029 7 1 0 1.062480 0.924685 -1.599806 8 1 0 0.657825 2.117539 -0.381431 9 1 0 2.757317 -0.081359 -0.098959 10 6 0 3.399799 1.923777 -0.481910 11 1 0 4.391480 1.788673 -0.044416 12 1 0 3.486737 1.788673 -1.562315 13 1 0 3.087233 2.955158 -0.295606 14 1 0 2.007018 2.117539 1.882128 15 1 0 3.271201 0.924685 2.105793 16 1 0 1.697783 -0.885567 2.425101 17 1 0 0.966215 0.381615 3.282666 18 1 0 -0.658520 -0.780702 1.937048 19 1 0 0.033119 -0.885567 -0.367728 20 1 0 -1.069213 0.381615 -0.132198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435818 0.000000 3 C 2.537442 1.435818 0.000000 4 C 2.953168 2.528069 1.527717 0.000000 5 C 2.546913 2.876485 2.546913 1.536559 0.000000 6 C 1.527717 2.528069 2.953168 2.517214 1.536559 7 H 2.146491 3.397257 3.943824 3.471174 2.173979 8 H 2.143715 3.002758 3.358877 2.798281 2.163586 9 H 2.789951 3.067864 2.789951 2.146322 1.097325 10 C 3.898071 4.358050 3.898071 2.530369 1.527931 11 H 4.711079 4.940170 4.208372 2.774447 2.172989 12 H 4.208372 4.940170 4.711079 3.485066 2.172989 13 H 4.211077 4.664997 4.211077 2.799527 2.173758 14 H 3.358877 3.002758 2.143715 1.094138 2.163586 15 H 3.943824 3.397257 2.146491 1.090864 2.173979 16 H 3.081464 1.969772 1.115982 2.210990 3.024030 17 H 3.360993 2.076834 1.099446 2.232085 3.521455 18 H 2.168862 1.088228 2.168862 3.513277 3.951905 19 H 1.115982 1.969772 3.081464 3.615621 3.024030 20 H 1.099446 2.076834 3.360993 3.871600 3.521455 6 7 8 9 10 6 C 0.000000 7 H 1.090864 0.000000 8 H 1.094138 1.752451 0.000000 9 H 2.146322 2.477324 3.053328 0.000000 10 C 2.530369 2.776856 2.750647 2.140095 0.000000 11 H 3.485066 3.774646 3.763232 2.484047 1.092285 12 H 2.774447 2.573889 3.083080 2.484047 1.092285 13 H 2.799527 3.150140 2.571185 3.060711 1.093688 14 H 2.798281 3.799857 2.635151 3.053328 2.750647 15 H 3.471174 4.313920 3.799857 2.477324 2.776856 16 H 3.615621 4.458754 4.239903 2.853110 4.386340 17 H 3.871600 4.913524 4.066220 3.854579 4.740531 18 H 3.513277 4.287135 3.938009 4.037617 5.443852 19 H 2.210990 2.419630 3.067424 2.853110 4.386340 20 H 2.232085 2.644412 2.461343 3.854579 4.740531 11 12 13 14 15 11 H 0.000000 12 H 1.767082 0.000000 13 H 1.767723 1.767723 0.000000 14 H 3.083080 3.763232 2.571185 0.000000 15 H 2.573889 3.774646 3.150140 1.752451 0.000000 16 H 4.528363 5.123612 4.907543 3.067424 2.419630 17 H 4.978125 5.639742 4.891408 2.461343 2.644412 18 H 6.002533 6.002533 5.742131 3.938009 4.287135 19 H 5.123612 4.528363 4.907543 4.239903 4.458754 20 H 5.639742 4.978125 4.891408 4.066220 4.913524 16 17 18 19 20 16 H 0.000000 17 H 1.695984 0.000000 18 H 2.408601 2.408616 0.000000 19 H 3.251307 3.975147 2.408601 0.000000 20 H 3.975147 3.975457 2.408616 1.695984 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178501 -1.212046 1.268721 2 6 0 0.297915 -1.873605 0.000000 3 6 0 0.178501 -1.212046 -1.268721 4 6 0 0.178501 0.315638 -1.258607 5 6 0 -0.486853 0.893759 -0.000000 6 6 0 0.178501 0.315638 1.258607 7 1 0 -0.324422 0.676214 2.156960 8 1 0 1.213881 0.664418 1.317576 9 1 0 -1.539339 0.583281 -0.000000 10 6 0 -0.442708 2.421053 -0.000000 11 1 0 -0.940831 2.826410 -0.883541 12 1 0 -0.940831 2.826410 0.883541 13 1 0 0.589610 2.782264 -0.000000 14 1 0 1.213881 0.664418 -1.317576 15 1 0 -0.324422 0.676214 -2.156960 16 1 0 -0.789200 -1.638156 -1.625654 17 1 0 0.867194 -1.678426 -1.987729 18 1 0 0.402335 -2.956812 0.000000 19 1 0 -0.789200 -1.638156 1.625654 20 1 0 0.867194 -1.678426 1.987729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3201660 2.2557964 1.6001278 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1652878051 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.178501 -1.212046 1.268721 2 C 2 1.9255 1.100 0.297915 -1.873605 0.000000 3 C 3 1.9255 1.100 0.178501 -1.212046 -1.268721 4 C 4 1.9255 1.100 0.178501 0.315638 -1.258607 5 C 5 1.9255 1.100 -0.486853 0.893759 -0.000000 6 C 6 1.9255 1.100 0.178501 0.315638 1.258607 7 H 7 1.4430 1.100 -0.324422 0.676214 2.156960 8 H 8 1.4430 1.100 1.213881 0.664418 1.317576 9 H 9 1.4430 1.100 -1.539339 0.583281 -0.000000 10 C 10 1.9255 1.100 -0.442708 2.421053 -0.000000 11 H 11 1.4430 1.100 -0.940831 2.826410 -0.883541 12 H 12 1.4430 1.100 -0.940831 2.826410 0.883541 13 H 13 1.4430 1.100 0.589610 2.782264 -0.000000 14 H 14 1.4430 1.100 1.213881 0.664418 -1.317576 15 H 15 1.4430 1.100 -0.324422 0.676214 -2.156960 16 H 16 1.4430 1.100 -0.789200 -1.638156 -1.625654 17 H 17 1.4430 1.100 0.867194 -1.678426 -1.987729 18 H 18 1.4430 1.100 0.402335 -2.956812 0.000000 19 H 19 1.4430 1.100 -0.789200 -1.638156 1.625654 20 H 20 1.4430 1.100 0.867194 -1.678426 1.987729 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.35D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000297 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6032172. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1391 1273. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1323 230. Error on total polarization charges = 0.00978 SCF Done: E(RB3LYP) = -274.436617825 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000595495 0.000359952 0.000348931 2 6 0.000120710 -0.000640682 -0.000071949 3 6 -0.000590205 0.000359952 0.000357805 4 6 0.000384141 0.000138952 -0.000243540 5 6 -0.000528338 -0.000244220 0.000314916 6 6 0.000396959 0.000138952 -0.000222035 7 1 -0.000020879 -0.000076746 0.000023393 8 1 0.000022622 -0.000066149 0.000023221 9 1 0.000018844 0.000032989 -0.000011232 10 6 0.000167133 0.000201136 -0.000099620 11 1 0.000000407 -0.000019197 -0.000013988 12 1 0.000012497 -0.000019197 0.000006296 13 1 -0.000019216 -0.000024861 0.000011454 14 1 -0.000009664 -0.000066149 -0.000030944 15 1 -0.000030509 -0.000076746 0.000007236 16 1 0.000294907 -0.000114614 -0.000116739 17 1 0.000019391 0.000037742 -0.000110726 18 1 0.000007100 0.000155757 -0.000004232 19 1 0.000242975 -0.000114614 -0.000203865 20 1 0.000106619 0.000037742 0.000035617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640682 RMS 0.000220570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267052 RMS 0.000079557 Search for a local minimum. Step number 11 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -3.16D-05 DEPred=-3.08D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.0182D+00 3.7385D-01 Trust test= 1.03D+00 RLast= 1.25D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00135 0.00263 0.00359 0.00523 0.01498 Eigenvalues --- 0.01876 0.02996 0.03175 0.03378 0.03633 Eigenvalues --- 0.04516 0.04693 0.04743 0.04807 0.05329 Eigenvalues --- 0.05465 0.05466 0.05778 0.07746 0.07785 Eigenvalues --- 0.08262 0.08701 0.10084 0.10198 0.11532 Eigenvalues --- 0.12676 0.14627 0.15928 0.15995 0.16000 Eigenvalues --- 0.16022 0.17567 0.19165 0.20521 0.26308 Eigenvalues --- 0.27271 0.27310 0.27754 0.28361 0.28763 Eigenvalues --- 0.30434 0.31655 0.31800 0.31932 0.31946 Eigenvalues --- 0.31989 0.32027 0.32090 0.32098 0.32141 Eigenvalues --- 0.32174 0.32188 0.34301 0.38650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-9.76628735D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.52494 -0.58634 -0.09931 0.12578 0.03493 Iteration 1 RMS(Cart)= 0.00370903 RMS(Int)= 0.00002191 Iteration 2 RMS(Cart)= 0.00001427 RMS(Int)= 0.00001856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001856 ClnCor: largest displacement from symmetrization is 5.95D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71330 0.00003 -0.00022 0.00025 0.00002 2.71333 R2 2.88697 0.00015 0.00204 -0.00079 0.00124 2.88821 R3 2.10890 0.00020 -0.00051 0.00071 0.00020 2.10910 R4 2.07765 -0.00010 0.00024 -0.00023 0.00001 2.07766 R5 2.71330 0.00003 -0.00022 0.00025 0.00002 2.71333 R6 2.05645 -0.00009 -0.00004 -0.00019 -0.00023 2.05622 R7 2.88697 0.00015 0.00204 -0.00079 0.00124 2.88821 R8 2.10890 0.00020 -0.00051 0.00071 0.00020 2.10910 R9 2.07765 -0.00010 0.00024 -0.00023 0.00001 2.07766 R10 2.90368 -0.00019 -0.00084 -0.00020 -0.00103 2.90265 R11 2.06762 -0.00007 0.00009 -0.00032 -0.00023 2.06739 R12 2.06143 -0.00001 -0.00014 0.00009 -0.00005 2.06139 R13 2.90368 -0.00019 -0.00084 -0.00020 -0.00103 2.90265 R14 2.07364 -0.00002 0.00010 -0.00015 -0.00005 2.07360 R15 2.88737 0.00023 0.00057 0.00049 0.00105 2.88843 R16 2.06143 -0.00001 -0.00014 0.00009 -0.00005 2.06139 R17 2.06762 -0.00007 0.00009 -0.00032 -0.00023 2.06739 R18 2.06412 -0.00000 0.00013 -0.00010 0.00003 2.06415 R19 2.06412 -0.00000 0.00013 -0.00010 0.00003 2.06415 R20 2.06677 -0.00001 0.00011 -0.00017 -0.00006 2.06672 A1 2.04305 0.00006 0.00045 0.00018 0.00064 2.04369 A2 1.75057 0.00009 0.00359 -0.00071 0.00294 1.75351 A3 1.90744 -0.00001 -0.00075 -0.00028 -0.00099 1.90645 A4 1.96485 -0.00027 -0.00317 -0.00020 -0.00333 1.96152 A5 2.01365 0.00002 -0.00050 0.00068 0.00023 2.01388 A6 1.74369 0.00011 0.00067 0.00013 0.00075 1.74444 A7 2.16709 -0.00013 0.00035 -0.00012 0.00016 2.16725 A8 2.05625 0.00007 0.00004 0.00012 0.00018 2.05643 A9 2.05625 0.00007 0.00004 0.00012 0.00018 2.05643 A10 2.04305 0.00006 0.00045 0.00018 0.00064 2.04369 A11 1.75057 0.00009 0.00359 -0.00071 0.00294 1.75351 A12 1.90744 -0.00001 -0.00075 -0.00028 -0.00099 1.90645 A13 1.96485 -0.00027 -0.00317 -0.00020 -0.00333 1.96152 A14 2.01365 0.00002 -0.00050 0.00068 0.00023 2.01388 A15 1.74369 0.00011 0.00067 0.00013 0.00075 1.74444 A16 1.96239 -0.00004 -0.00060 -0.00035 -0.00096 1.96142 A17 1.89485 0.00003 -0.00005 0.00061 0.00056 1.89540 A18 1.90190 -0.00005 -0.00134 0.00031 -0.00102 1.90088 A19 1.91131 -0.00002 0.00057 -0.00040 0.00018 1.91149 A20 1.92896 0.00006 0.00036 0.00007 0.00042 1.92938 A21 1.86139 0.00002 0.00115 -0.00022 0.00092 1.86232 A22 1.91971 0.00007 0.00003 0.00041 0.00044 1.92015 A23 1.88480 0.00001 0.00046 -0.00035 0.00011 1.88491 A24 1.94290 -0.00004 -0.00043 0.00038 -0.00005 1.94285 A25 1.88480 0.00001 0.00046 -0.00035 0.00011 1.88491 A26 1.94290 -0.00004 -0.00043 0.00038 -0.00005 1.94285 A27 1.88655 0.00000 -0.00003 -0.00053 -0.00056 1.88599 A28 1.96239 -0.00004 -0.00060 -0.00035 -0.00096 1.96142 A29 1.90190 -0.00005 -0.00134 0.00031 -0.00102 1.90088 A30 1.89485 0.00003 -0.00005 0.00061 0.00056 1.89540 A31 1.92896 0.00006 0.00036 0.00007 0.00042 1.92938 A32 1.91131 -0.00002 0.00057 -0.00040 0.00018 1.91149 A33 1.86139 0.00002 0.00115 -0.00022 0.00092 1.86232 A34 1.93668 -0.00000 -0.00002 0.00000 -0.00002 1.93666 A35 1.93668 -0.00000 -0.00002 0.00000 -0.00002 1.93666 A36 1.93628 -0.00004 -0.00002 -0.00029 -0.00031 1.93597 A37 1.88453 -0.00001 -0.00003 -0.00009 -0.00013 1.88441 A38 1.88376 0.00002 0.00005 0.00019 0.00025 1.88401 A39 1.88376 0.00002 0.00005 0.00019 0.00025 1.88401 D1 -0.20081 0.00017 0.01018 0.00128 0.01146 -0.18935 D2 3.03407 0.00007 0.00465 -0.00026 0.00438 3.03845 D3 1.92979 -0.00006 0.00917 0.00062 0.00977 1.93956 D4 -1.11852 -0.00017 0.00365 -0.00092 0.00270 -1.11582 D5 -2.53111 0.00009 0.01109 0.00039 0.01152 -2.51959 D6 0.70377 -0.00001 0.00557 -0.00115 0.00445 0.70821 D7 0.58109 -0.00007 -0.00407 -0.00060 -0.00468 0.57641 D8 2.72588 -0.00006 -0.00498 -0.00053 -0.00552 2.72036 D9 -1.53638 -0.00005 -0.00437 -0.00029 -0.00467 -1.54105 D10 -1.43402 -0.00003 -0.00688 0.00037 -0.00649 -1.44051 D11 0.71077 -0.00002 -0.00779 0.00044 -0.00733 0.70344 D12 2.73169 -0.00000 -0.00718 0.00068 -0.00648 2.72521 D13 2.86313 0.00001 -0.00516 -0.00011 -0.00528 2.85786 D14 -1.27526 0.00001 -0.00607 -0.00004 -0.00611 -1.28138 D15 0.74566 0.00003 -0.00546 0.00020 -0.00526 0.74039 D16 0.20081 -0.00017 -0.01018 -0.00128 -0.01146 0.18935 D17 -1.92979 0.00006 -0.00917 -0.00062 -0.00977 -1.93956 D18 2.53111 -0.00009 -0.01109 -0.00039 -0.01152 2.51959 D19 -3.03407 -0.00007 -0.00465 0.00026 -0.00438 -3.03845 D20 1.11852 0.00017 -0.00365 0.00092 -0.00270 1.11582 D21 -0.70377 0.00001 -0.00557 0.00115 -0.00445 -0.70821 D22 -0.58109 0.00007 0.00407 0.00060 0.00468 -0.57641 D23 1.53638 0.00005 0.00437 0.00029 0.00467 1.54105 D24 -2.72588 0.00006 0.00498 0.00053 0.00552 -2.72036 D25 1.43402 0.00003 0.00688 -0.00037 0.00649 1.44051 D26 -2.73169 0.00000 0.00718 -0.00068 0.00648 -2.72521 D27 -0.71077 0.00002 0.00779 -0.00044 0.00733 -0.70344 D28 -2.86313 -0.00001 0.00516 0.00011 0.00528 -2.85786 D29 -0.74566 -0.00003 0.00546 -0.00020 0.00526 -0.74039 D30 1.27526 -0.00001 0.00607 0.00004 0.00611 1.28138 D31 0.95560 0.00006 0.00173 0.00037 0.00210 0.95769 D32 -1.09737 0.00001 0.00089 0.00077 0.00166 -1.09572 D33 3.11752 0.00002 0.00089 0.00142 0.00231 3.11983 D34 -1.15244 0.00005 0.00180 0.00011 0.00190 -1.15054 D35 3.07777 0.00000 0.00095 0.00051 0.00146 3.07923 D36 1.00948 0.00002 0.00096 0.00115 0.00211 1.01159 D37 3.08511 0.00001 -0.00016 0.00058 0.00042 3.08552 D38 1.03213 -0.00004 -0.00100 0.00098 -0.00002 1.03211 D39 -1.03616 -0.00003 -0.00099 0.00162 0.00063 -1.03553 D40 -0.95560 -0.00006 -0.00173 -0.00037 -0.00210 -0.95769 D41 -3.08511 -0.00001 0.00016 -0.00058 -0.00042 -3.08552 D42 1.15244 -0.00005 -0.00180 -0.00011 -0.00190 1.15054 D43 1.09737 -0.00001 -0.00089 -0.00077 -0.00166 1.09572 D44 -1.03213 0.00004 0.00100 -0.00098 0.00002 -1.03211 D45 -3.07777 -0.00000 -0.00095 -0.00051 -0.00146 -3.07923 D46 -3.11752 -0.00002 -0.00089 -0.00142 -0.00231 -3.11983 D47 1.03616 0.00003 0.00099 -0.00162 -0.00063 1.03553 D48 -1.00948 -0.00002 -0.00096 -0.00115 -0.00211 -1.01159 D49 1.01963 -0.00001 0.00033 -0.00048 -0.00016 1.01947 D50 3.11485 -0.00002 0.00025 -0.00059 -0.00034 3.11451 D51 -1.07435 -0.00001 0.00029 -0.00054 -0.00025 -1.07460 D52 -3.11485 0.00002 -0.00025 0.00059 0.00034 -3.11451 D53 -1.01963 0.00001 -0.00033 0.00048 0.00016 -1.01947 D54 1.07435 0.00001 -0.00029 0.00054 0.00025 1.07460 D55 -1.04761 0.00001 0.00004 0.00005 0.00009 -1.04752 D56 1.04761 -0.00001 -0.00004 -0.00005 -0.00009 1.04752 D57 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.018130 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-4.778384D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019094 0.136594 0.078844 2 6 0 0.126023 -0.190279 1.469422 3 6 0 1.280140 0.136594 2.258586 4 6 0 2.298727 1.093106 1.639315 5 6 0 2.398667 0.934214 0.114814 6 6 0 1.010173 1.093106 -0.522508 7 1 0 1.061708 0.925691 -1.599189 8 1 0 0.657930 2.119058 -0.380332 9 1 0 2.754936 -0.081682 -0.097540 10 6 0 3.400492 1.922168 -0.482323 11 1 0 4.391985 1.785821 -0.044749 12 1 0 3.487270 1.785821 -1.562601 13 1 0 3.089302 2.954082 -0.296839 14 1 0 2.006102 2.119058 1.881514 15 1 0 3.270291 0.925691 2.106179 16 1 0 1.703219 -0.881767 2.430628 17 1 0 0.961202 0.385006 3.281017 18 1 0 -0.653697 -0.790296 1.934173 19 1 0 0.030843 -0.881767 -0.375139 20 1 0 -1.070147 0.385006 -0.127005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435831 0.000000 3 C 2.537574 1.435831 0.000000 4 C 2.953350 2.529147 1.528375 0.000000 5 C 2.546185 2.874780 2.546185 1.536014 0.000000 6 C 1.528375 2.529147 2.953350 2.516714 1.536014 7 H 2.146300 3.396656 3.943706 3.470757 2.173784 8 H 2.144613 3.006252 3.358749 2.797100 2.163144 9 H 2.788190 3.062409 2.788190 2.145908 1.097300 10 C 3.898301 4.358198 3.898301 2.530332 1.528489 11 H 4.710928 4.939243 4.208192 2.774465 2.173479 12 H 4.208192 4.939243 4.710928 3.484933 2.173479 13 H 4.212067 4.667731 4.212067 2.799453 2.174006 14 H 3.358749 3.006252 2.144613 1.094014 2.163144 15 H 3.943706 3.396656 2.146300 1.090838 2.173784 16 H 3.087767 1.972212 1.116089 2.209283 3.023976 17 H 3.358065 2.076139 1.099452 2.232837 3.520338 18 H 2.168892 1.088107 2.168892 3.514392 3.949801 19 H 1.116089 1.972212 3.087767 3.619592 3.023976 20 H 1.099452 2.076139 3.358065 3.869186 3.520338 6 7 8 9 10 6 C 0.000000 7 H 1.090838 0.000000 8 H 1.094014 1.752933 0.000000 9 H 2.145908 2.477251 3.052976 0.000000 10 C 2.530332 2.776736 2.751511 2.140145 0.000000 11 H 3.484933 3.774501 3.763885 2.484006 1.092301 12 H 2.774465 2.573813 3.084473 2.484006 1.092301 13 H 2.799453 3.149861 2.572122 3.060619 1.093659 14 H 2.797100 3.798855 2.633156 3.052976 2.751511 15 H 3.470757 4.313652 3.798855 2.477251 2.776736 16 H 3.619592 4.462944 4.242532 2.852697 4.384983 17 H 3.869186 4.911095 4.062559 3.853561 4.740858 18 H 3.514392 4.286243 3.942289 4.030977 5.443654 19 H 2.209283 2.414102 3.065651 2.852697 4.384983 20 H 2.232837 2.646597 2.461170 3.853561 4.740858 11 12 13 14 15 11 H 0.000000 12 H 1.767027 0.000000 13 H 1.767870 1.767870 0.000000 14 H 3.084473 3.763885 2.572122 0.000000 15 H 2.573813 3.774501 3.149861 1.752933 0.000000 16 H 4.524708 5.122963 4.906531 3.065651 2.414102 17 H 4.979284 5.639498 4.891831 2.461170 2.646597 18 H 6.000952 6.000952 5.745244 3.942289 4.286243 19 H 5.122963 4.524708 4.906531 4.242532 4.462944 20 H 5.639498 4.979284 4.891831 4.062559 4.911095 16 17 18 19 20 16 H 0.000000 17 H 1.696604 0.000000 18 H 2.410370 2.408988 0.000000 19 H 3.266369 3.979668 2.410370 0.000000 20 H 3.979668 3.967492 2.408988 1.696604 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180125 -1.211932 1.268787 2 6 0 0.292756 -1.874582 -0.000000 3 6 0 0.180125 -1.211932 -1.268787 4 6 0 0.180125 0.316408 -1.258357 5 6 0 -0.486032 0.892700 0.000000 6 6 0 0.180125 0.316408 1.258357 7 1 0 -0.323161 0.676108 2.156826 8 1 0 1.215232 0.665735 1.316578 9 1 0 -1.537949 0.580386 0.000000 10 6 0 -0.445405 2.420649 0.000000 11 1 0 -0.944558 2.824841 -0.883514 12 1 0 -0.944558 2.824841 0.883514 13 1 0 0.586159 2.783918 0.000000 14 1 0 1.215232 0.665735 -1.316578 15 1 0 -0.323161 0.676108 -2.156826 16 1 0 -0.786458 -1.634529 -1.633185 17 1 0 0.872953 -1.678426 -1.983746 18 1 0 0.392874 -2.958073 -0.000000 19 1 0 -0.786458 -1.634529 1.633185 20 1 0 0.872953 -1.678426 1.983746 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193054 2.2557687 1.6002328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1570463288 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.180125 -1.211932 1.268787 2 C 2 1.9255 1.100 0.292756 -1.874582 -0.000000 3 C 3 1.9255 1.100 0.180125 -1.211932 -1.268787 4 C 4 1.9255 1.100 0.180125 0.316408 -1.258357 5 C 5 1.9255 1.100 -0.486032 0.892700 0.000000 6 C 6 1.9255 1.100 0.180125 0.316408 1.258357 7 H 7 1.4430 1.100 -0.323161 0.676108 2.156826 8 H 8 1.4430 1.100 1.215232 0.665735 1.316578 9 H 9 1.4430 1.100 -1.537949 0.580386 -0.000000 10 C 10 1.9255 1.100 -0.445405 2.420649 0.000000 11 H 11 1.4430 1.100 -0.944558 2.824841 -0.883514 12 H 12 1.4430 1.100 -0.944558 2.824841 0.883514 13 H 13 1.4430 1.100 0.586159 2.783918 0.000000 14 H 14 1.4430 1.100 1.215232 0.665735 -1.316578 15 H 15 1.4430 1.100 -0.323161 0.676108 -2.156826 16 H 16 1.4430 1.100 -0.786458 -1.634529 -1.633185 17 H 17 1.4430 1.100 0.872953 -1.678426 -1.983746 18 H 18 1.4430 1.100 0.392874 -2.958073 -0.000000 19 H 19 1.4430 1.100 -0.786458 -1.634529 1.633185 20 H 20 1.4430 1.100 0.872953 -1.678426 1.983746 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.29D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000110 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5964300. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1382 625. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 1390. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1380 1264. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -274.436623267 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000072710 0.000028390 -0.000048896 2 6 0.000051458 0.000001337 -0.000030671 3 6 0.000008419 0.000028390 0.000087216 4 6 -0.000051150 -0.000018628 -0.000004534 5 6 -0.000020290 -0.000038500 0.000012094 6 6 -0.000020345 -0.000018628 0.000047148 7 1 0.000003183 0.000009773 0.000013450 8 1 0.000006951 0.000003582 -0.000015908 9 1 0.000016176 -0.000003650 -0.000009642 10 6 0.000037577 0.000046460 -0.000022398 11 1 -0.000023103 -0.000009701 -0.000000300 12 1 -0.000010727 -0.000009701 0.000020464 13 1 -0.000002475 -0.000008420 0.000001475 14 1 0.000017299 0.000003582 0.000001454 15 1 -0.000010316 0.000009773 -0.000009198 16 1 0.000017257 -0.000014213 -0.000021348 17 1 -0.000007779 -0.000011521 -0.000036471 18 1 0.000005207 0.000027410 -0.000003104 19 1 0.000026987 -0.000014213 -0.000005024 20 1 0.000028379 -0.000011521 0.000024192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087216 RMS 0.000026232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040436 RMS 0.000012369 Search for a local minimum. Step number 12 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -5.44D-06 DEPred=-4.78D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 2.0182D+00 1.1718D-01 Trust test= 1.14D+00 RLast= 3.91D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00139 0.00263 0.00358 0.00522 0.01476 Eigenvalues --- 0.01877 0.02967 0.03135 0.03381 0.03612 Eigenvalues --- 0.04510 0.04519 0.04763 0.04812 0.05333 Eigenvalues --- 0.05464 0.05466 0.05789 0.07737 0.07805 Eigenvalues --- 0.08251 0.08527 0.10057 0.10207 0.11541 Eigenvalues --- 0.12553 0.14635 0.15939 0.15985 0.16000 Eigenvalues --- 0.16037 0.17551 0.19192 0.20781 0.26441 Eigenvalues --- 0.27306 0.27419 0.27748 0.28365 0.28703 Eigenvalues --- 0.30393 0.31377 0.31793 0.31910 0.31946 Eigenvalues --- 0.31989 0.32027 0.32057 0.32090 0.32105 Eigenvalues --- 0.32141 0.32180 0.34286 0.37564 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.96246432D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07239 -0.09319 -0.02754 0.04491 0.00458 RFO-DIIS coefs: -0.00115 Iteration 1 RMS(Cart)= 0.00050963 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000339 ClnCor: largest displacement from symmetrization is 2.22D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71333 -0.00001 -0.00001 0.00004 0.00003 2.71336 R2 2.88821 -0.00004 -0.00000 -0.00007 -0.00008 2.88813 R3 2.10910 0.00002 0.00016 -0.00004 0.00012 2.10922 R4 2.07766 -0.00003 -0.00016 -0.00002 -0.00018 2.07748 R5 2.71333 -0.00001 -0.00001 0.00004 0.00003 2.71336 R6 2.05622 -0.00002 -0.00005 -0.00001 -0.00005 2.05617 R7 2.88821 -0.00004 -0.00000 -0.00007 -0.00008 2.88813 R8 2.10910 0.00002 0.00016 -0.00004 0.00012 2.10922 R9 2.07766 -0.00003 -0.00016 -0.00002 -0.00018 2.07748 R10 2.90265 -0.00000 -0.00009 0.00005 -0.00005 2.90260 R11 2.06739 -0.00000 -0.00005 0.00006 0.00000 2.06739 R12 2.06139 -0.00001 -0.00002 -0.00002 -0.00004 2.06135 R13 2.90265 -0.00000 -0.00009 0.00005 -0.00005 2.90260 R14 2.07360 0.00001 -0.00004 0.00008 0.00004 2.07364 R15 2.88843 0.00001 0.00008 -0.00001 0.00007 2.88849 R16 2.06139 -0.00001 -0.00002 -0.00002 -0.00004 2.06135 R17 2.06739 -0.00000 -0.00005 0.00006 0.00000 2.06739 R18 2.06415 -0.00002 -0.00003 -0.00002 -0.00006 2.06409 R19 2.06415 -0.00002 -0.00003 -0.00002 -0.00006 2.06409 R20 2.06672 -0.00001 -0.00003 0.00001 -0.00002 2.06669 A1 2.04369 -0.00003 -0.00008 -0.00015 -0.00021 2.04349 A2 1.75351 0.00001 -0.00030 -0.00006 -0.00037 1.75315 A3 1.90645 -0.00000 0.00032 -0.00010 0.00021 1.90666 A4 1.96152 -0.00001 -0.00039 0.00005 -0.00034 1.96118 A5 2.01388 0.00002 0.00008 0.00021 0.00028 2.01415 A6 1.74444 0.00001 0.00037 0.00005 0.00042 1.74486 A7 2.16725 0.00004 -0.00006 0.00018 0.00014 2.16739 A8 2.05643 -0.00002 0.00003 -0.00009 -0.00007 2.05636 A9 2.05643 -0.00002 0.00003 -0.00009 -0.00007 2.05636 A10 2.04369 -0.00003 -0.00008 -0.00015 -0.00021 2.04349 A11 1.75351 0.00001 -0.00030 -0.00006 -0.00037 1.75315 A12 1.90645 -0.00000 0.00032 -0.00010 0.00021 1.90666 A13 1.96152 -0.00001 -0.00039 0.00005 -0.00034 1.96118 A14 2.01388 0.00002 0.00008 0.00021 0.00028 2.01415 A15 1.74444 0.00001 0.00037 0.00005 0.00042 1.74486 A16 1.96142 0.00000 -0.00003 0.00001 -0.00001 1.96141 A17 1.89540 0.00001 0.00000 0.00011 0.00011 1.89552 A18 1.90088 -0.00000 -0.00007 0.00007 0.00000 1.90088 A19 1.91149 -0.00000 0.00003 0.00005 0.00008 1.91157 A20 1.92938 -0.00000 0.00004 -0.00012 -0.00008 1.92930 A21 1.86232 -0.00001 0.00003 -0.00013 -0.00010 1.86221 A22 1.92015 0.00000 0.00006 -0.00008 -0.00002 1.92014 A23 1.88491 0.00001 -0.00000 0.00012 0.00012 1.88502 A24 1.94285 -0.00000 -0.00001 -0.00004 -0.00005 1.94279 A25 1.88491 0.00001 -0.00000 0.00012 0.00012 1.88502 A26 1.94285 -0.00000 -0.00001 -0.00004 -0.00005 1.94279 A27 1.88599 -0.00001 -0.00004 -0.00006 -0.00011 1.88588 A28 1.96142 0.00000 -0.00003 0.00001 -0.00001 1.96141 A29 1.90088 -0.00000 -0.00007 0.00007 0.00000 1.90088 A30 1.89540 0.00001 0.00000 0.00011 0.00011 1.89552 A31 1.92938 -0.00000 0.00004 -0.00012 -0.00008 1.92930 A32 1.91149 -0.00000 0.00003 0.00005 0.00008 1.91157 A33 1.86232 -0.00001 0.00003 -0.00013 -0.00010 1.86221 A34 1.93666 -0.00002 -0.00001 -0.00013 -0.00014 1.93653 A35 1.93666 -0.00002 -0.00001 -0.00013 -0.00014 1.93653 A36 1.93597 0.00000 -0.00002 0.00005 0.00003 1.93600 A37 1.88441 0.00002 -0.00001 0.00007 0.00006 1.88447 A38 1.88401 0.00001 0.00003 0.00007 0.00010 1.88411 A39 1.88401 0.00001 0.00003 0.00007 0.00010 1.88411 D1 -0.18935 0.00001 -0.00104 0.00006 -0.00098 -0.19033 D2 3.03845 0.00000 -0.00105 0.00001 -0.00103 3.03742 D3 1.93956 -0.00001 -0.00177 0.00000 -0.00177 1.93779 D4 -1.11582 -0.00002 -0.00178 -0.00005 -0.00183 -1.11765 D5 -2.51959 -0.00000 -0.00141 0.00001 -0.00140 -2.52099 D6 0.70821 -0.00001 -0.00142 -0.00004 -0.00146 0.70675 D7 0.57641 -0.00000 0.00045 0.00006 0.00051 0.57692 D8 2.72036 -0.00000 0.00044 -0.00004 0.00040 2.72076 D9 -1.54105 -0.00001 0.00044 -0.00010 0.00034 -1.54071 D10 -1.44051 0.00001 0.00120 0.00020 0.00140 -1.43911 D11 0.70344 0.00001 0.00118 0.00011 0.00129 0.70473 D12 2.72521 0.00001 0.00118 0.00005 0.00123 2.72644 D13 2.85786 -0.00001 0.00095 -0.00004 0.00092 2.85877 D14 -1.28138 -0.00001 0.00094 -0.00014 0.00080 -1.28057 D15 0.74039 -0.00001 0.00093 -0.00019 0.00074 0.74114 D16 0.18935 -0.00001 0.00104 -0.00006 0.00098 0.19033 D17 -1.93956 0.00001 0.00177 -0.00000 0.00177 -1.93779 D18 2.51959 0.00000 0.00141 -0.00001 0.00140 2.52099 D19 -3.03845 -0.00000 0.00105 -0.00001 0.00103 -3.03742 D20 1.11582 0.00002 0.00178 0.00005 0.00183 1.11765 D21 -0.70821 0.00001 0.00142 0.00004 0.00146 -0.70675 D22 -0.57641 0.00000 -0.00045 -0.00006 -0.00051 -0.57692 D23 1.54105 0.00001 -0.00044 0.00010 -0.00034 1.54071 D24 -2.72036 0.00000 -0.00044 0.00004 -0.00040 -2.72076 D25 1.44051 -0.00001 -0.00120 -0.00020 -0.00140 1.43911 D26 -2.72521 -0.00001 -0.00118 -0.00005 -0.00123 -2.72644 D27 -0.70344 -0.00001 -0.00118 -0.00011 -0.00129 -0.70473 D28 -2.85786 0.00001 -0.00095 0.00004 -0.00092 -2.85877 D29 -0.74039 0.00001 -0.00093 0.00019 -0.00074 -0.74114 D30 1.28138 0.00001 -0.00094 0.00014 -0.00080 1.28057 D31 0.95769 0.00001 -0.00001 0.00018 0.00018 0.95787 D32 -1.09572 0.00000 -0.00004 0.00001 -0.00003 -1.09574 D33 3.11983 0.00001 0.00002 0.00004 0.00006 3.11989 D34 -1.15054 0.00000 -0.00001 -0.00000 -0.00001 -1.15056 D35 3.07923 -0.00001 -0.00004 -0.00018 -0.00022 3.07901 D36 1.01159 -0.00001 0.00002 -0.00015 -0.00013 1.01146 D37 3.08552 0.00001 -0.00009 0.00020 0.00011 3.08564 D38 1.03211 -0.00000 -0.00012 0.00002 -0.00009 1.03202 D39 -1.03553 0.00000 -0.00006 0.00005 -0.00000 -1.03554 D40 -0.95769 -0.00001 0.00001 -0.00018 -0.00018 -0.95787 D41 -3.08552 -0.00001 0.00009 -0.00020 -0.00011 -3.08564 D42 1.15054 -0.00000 0.00001 0.00000 0.00001 1.15056 D43 1.09572 -0.00000 0.00004 -0.00001 0.00003 1.09574 D44 -1.03211 0.00000 0.00012 -0.00002 0.00009 -1.03202 D45 -3.07923 0.00001 0.00004 0.00018 0.00022 -3.07901 D46 -3.11983 -0.00001 -0.00002 -0.00004 -0.00006 -3.11989 D47 1.03553 -0.00000 0.00006 -0.00005 0.00000 1.03554 D48 -1.01159 0.00001 -0.00002 0.00015 0.00013 -1.01146 D49 1.01947 0.00001 -0.00002 0.00013 0.00010 1.01958 D50 3.11451 -0.00000 -0.00005 0.00004 -0.00001 3.11450 D51 -1.07460 0.00000 -0.00004 0.00008 0.00005 -1.07455 D52 -3.11451 0.00000 0.00005 -0.00004 0.00001 -3.11450 D53 -1.01947 -0.00001 0.00002 -0.00013 -0.00010 -1.01958 D54 1.07460 -0.00000 0.00004 -0.00008 -0.00005 1.07455 D55 -1.04752 0.00000 0.00001 0.00004 0.00006 -1.04746 D56 1.04752 -0.00000 -0.00001 -0.00004 -0.00006 1.04746 D57 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002585 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-9.685610D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019147 0.136611 0.078801 2 6 0 0.125831 -0.189730 1.469537 3 6 0 1.280153 0.136611 2.258653 4 6 0 2.298627 1.093151 1.639342 5 6 0 2.398563 0.934169 0.114876 6 6 0 1.010102 1.093151 -0.522433 7 1 0 1.061722 0.925775 -1.599095 8 1 0 0.657885 2.119128 -0.380363 9 1 0 2.754947 -0.081695 -0.097547 10 6 0 3.400397 1.922167 -0.482267 11 1 0 4.391824 1.785685 -0.044659 12 1 0 3.487115 1.785685 -1.562502 13 1 0 3.089222 2.954073 -0.296791 14 1 0 2.006108 2.119128 1.881568 15 1 0 3.270215 0.925775 2.106123 16 1 0 1.703251 -0.882048 2.429299 17 1 0 0.961719 0.384282 3.281316 18 1 0 -0.654324 -0.788929 1.934548 19 1 0 0.032028 -0.882048 -0.374535 20 1 0 -1.070164 0.384282 -0.127602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435850 0.000000 3 C 2.537703 1.435850 0.000000 4 C 2.953360 2.528964 1.528333 0.000000 5 C 2.546119 2.874643 2.546119 1.535989 0.000000 6 C 1.528333 2.528964 2.953360 2.516658 1.535989 7 H 2.146251 3.396579 3.943693 3.470652 2.173686 8 H 2.144662 3.006000 3.358869 2.797119 2.163180 9 H 2.788253 3.062626 2.788253 2.145990 1.097321 10 C 3.898242 4.358031 3.898242 2.530295 1.528526 11 H 4.710770 4.939004 4.207991 2.774336 2.173389 12 H 4.207991 4.939004 4.710770 3.484812 2.173389 13 H 4.212021 4.667452 4.212021 2.799408 2.174050 14 H 3.358869 3.006000 2.144662 1.094015 2.163180 15 H 3.943693 3.396579 2.146251 1.090817 2.173686 16 H 3.086934 1.971980 1.116153 2.209053 3.023022 17 H 3.358503 2.076233 1.099354 2.232911 3.520404 18 H 2.168841 1.088079 2.168841 3.514156 3.949734 19 H 1.116153 1.971980 3.086934 3.618644 3.023022 20 H 1.099354 2.076233 3.358503 3.869540 3.520404 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 1.094015 1.752850 0.000000 9 H 2.145990 2.477228 3.053076 0.000000 10 C 2.530295 2.776600 2.751464 2.140111 0.000000 11 H 3.484812 3.774294 3.763799 2.483801 1.092271 12 H 2.774336 2.573580 3.084344 2.483801 1.092271 13 H 2.799408 3.149722 2.572065 3.060609 1.093646 14 H 2.797119 3.798812 2.633256 3.053076 2.751464 15 H 3.470652 4.313477 3.798812 2.477228 2.776600 16 H 3.618644 4.461810 4.241939 2.851593 4.384192 17 H 3.869540 4.911378 4.063238 3.853507 4.740970 18 H 3.514156 4.286217 3.941763 4.031466 5.443510 19 H 2.209053 2.414134 3.065744 2.851593 4.384192 20 H 2.232911 2.646403 2.461652 3.853507 4.740970 11 12 13 14 15 11 H 0.000000 12 H 1.767016 0.000000 13 H 1.767901 1.767901 0.000000 14 H 3.084344 3.763799 2.572065 0.000000 15 H 2.573580 3.774294 3.149722 1.752850 0.000000 16 H 4.523902 5.121859 4.905947 3.065744 2.414134 17 H 4.979123 5.639515 4.892131 2.461652 2.646403 18 H 6.000792 6.000792 5.744831 3.941763 4.286217 19 H 5.121859 4.523902 4.905947 4.241939 4.461810 20 H 5.639515 4.979123 4.892131 4.063238 4.911378 16 17 18 19 20 16 H 0.000000 17 H 1.696878 0.000000 18 H 2.410729 2.408694 0.000000 19 H 3.264119 3.979091 2.410729 0.000000 20 H 3.979091 3.968535 2.408694 1.696878 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180123 -1.211917 1.268852 2 6 0 0.293326 -1.874386 -0.000000 3 6 0 0.180123 -1.211917 -1.268852 4 6 0 0.180123 0.316380 -1.258329 5 6 0 -0.486117 0.892569 0.000000 6 6 0 0.180123 0.316380 1.258329 7 1 0 -0.323187 0.676132 2.156738 8 1 0 1.215186 0.665831 1.316628 9 1 0 -1.538077 0.580332 0.000000 10 6 0 -0.445533 2.420556 0.000000 11 1 0 -0.944763 2.824583 -0.883508 12 1 0 -0.944763 2.824583 0.883508 13 1 0 0.585999 2.783881 0.000000 14 1 0 1.215186 0.665831 -1.316628 15 1 0 -0.323187 0.676132 -2.156738 16 1 0 -0.787129 -1.634174 -1.632060 17 1 0 0.872199 -1.678598 -1.984267 18 1 0 0.394450 -2.957755 -0.000000 19 1 0 -0.787129 -1.634174 1.632060 20 1 0 0.872199 -1.678598 1.984267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193196 2.2559343 1.6003292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1633692331 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.180123 -1.211917 1.268852 2 C 2 1.9255 1.100 0.293326 -1.874386 -0.000000 3 C 3 1.9255 1.100 0.180123 -1.211917 -1.268852 4 C 4 1.9255 1.100 0.180123 0.316380 -1.258329 5 C 5 1.9255 1.100 -0.486117 0.892569 0.000000 6 C 6 1.9255 1.100 0.180123 0.316380 1.258329 7 H 7 1.4430 1.100 -0.323187 0.676132 2.156738 8 H 8 1.4430 1.100 1.215186 0.665831 1.316628 9 H 9 1.4430 1.100 -1.538077 0.580332 0.000000 10 C 10 1.9255 1.100 -0.445533 2.420556 0.000000 11 H 11 1.4430 1.100 -0.944763 2.824583 -0.883508 12 H 12 1.4430 1.100 -0.944763 2.824583 0.883508 13 H 13 1.4430 1.100 0.585999 2.783881 0.000000 14 H 14 1.4430 1.100 1.215186 0.665831 -1.316628 15 H 15 1.4430 1.100 -0.323187 0.676132 -2.156738 16 H 16 1.4430 1.100 -0.787129 -1.634174 -1.632060 17 H 17 1.4430 1.100 0.872199 -1.678598 -1.984267 18 H 18 1.4430 1.100 0.394450 -2.957755 -0.000000 19 H 19 1.4430 1.100 -0.787129 -1.634174 1.632060 20 H 20 1.4430 1.100 0.872199 -1.678598 1.984267 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.30D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000041 Ang= -0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1307 243. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 401. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1117 790. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -274.436623383 A.U. after 6 cycles NFock= 6 Conv=0.70D-08 -V/T= 2.0052 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000009569 0.000008916 -0.000010428 2 6 0.000012560 0.000002707 -0.000007486 3 6 0.000004620 0.000008916 0.000013377 4 6 -0.000008849 -0.000012701 0.000006146 5 6 -0.000008024 -0.000002701 0.000004783 6 6 -0.000009616 -0.000012701 0.000004859 7 1 0.000000915 0.000004737 -0.000003648 8 1 0.000003523 -0.000000959 -0.000001581 9 1 0.000000262 0.000005856 -0.000000156 10 6 0.000011309 0.000014579 -0.000006741 11 1 -0.000002408 -0.000000454 0.000001294 12 1 -0.000002284 -0.000000454 0.000001503 13 1 -0.000001063 -0.000003836 0.000000633 14 1 0.000003067 -0.000000959 -0.000002347 15 1 0.000003644 0.000004737 0.000000930 16 1 -0.000000177 -0.000001216 -0.000004909 17 1 -0.000003441 -0.000006001 -0.000005251 18 1 -0.000001686 -0.000001251 0.000001005 19 1 0.000004234 -0.000001216 0.000002491 20 1 0.000002982 -0.000006001 0.000005525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014579 RMS 0.000006047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010143 RMS 0.000002734 Search for a local minimum. Step number 13 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 DE= -1.17D-07 DEPred=-9.69D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.51D-03 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 0 Eigenvalues --- 0.00134 0.00263 0.00358 0.00520 0.01514 Eigenvalues --- 0.01878 0.02894 0.03128 0.03381 0.03800 Eigenvalues --- 0.04237 0.04520 0.04749 0.04812 0.05334 Eigenvalues --- 0.05462 0.05466 0.05771 0.07737 0.07777 Eigenvalues --- 0.08251 0.08482 0.09967 0.10203 0.11541 Eigenvalues --- 0.12175 0.14634 0.15864 0.15939 0.16000 Eigenvalues --- 0.16035 0.17529 0.19190 0.20536 0.26396 Eigenvalues --- 0.27193 0.27306 0.27748 0.28364 0.28421 Eigenvalues --- 0.30379 0.30911 0.31845 0.31942 0.31946 Eigenvalues --- 0.31989 0.32027 0.32085 0.32090 0.32139 Eigenvalues --- 0.32141 0.32345 0.34288 0.36606 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-5.03517506D-09. 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: 1.12026 -0.10844 -0.02429 0.01246 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015265 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000029 ClnCor: largest displacement from symmetrization is 1.11D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 -0.00000 0.00000 -0.00000 0.00000 2.71336 R2 2.88813 -0.00001 -0.00004 0.00001 -0.00003 2.88810 R3 2.10922 -0.00000 0.00005 -0.00002 0.00003 2.10925 R4 2.07748 -0.00000 -0.00005 0.00001 -0.00004 2.07744 R5 2.71336 -0.00000 0.00000 -0.00000 0.00000 2.71336 R6 2.05617 0.00000 -0.00001 0.00002 0.00001 2.05618 R7 2.88813 -0.00001 -0.00004 0.00001 -0.00003 2.88810 R8 2.10922 -0.00000 0.00005 -0.00002 0.00003 2.10925 R9 2.07748 -0.00000 -0.00005 0.00001 -0.00004 2.07744 R10 2.90260 0.00000 -0.00001 0.00002 0.00001 2.90261 R11 2.06739 -0.00000 -0.00001 0.00000 -0.00001 2.06738 R12 2.06135 0.00000 -0.00001 0.00002 0.00001 2.06136 R13 2.90260 0.00000 -0.00001 0.00002 0.00001 2.90261 R14 2.07364 -0.00000 -0.00000 -0.00001 -0.00002 2.07362 R15 2.88849 0.00001 0.00002 0.00003 0.00005 2.88854 R16 2.06135 0.00000 -0.00001 0.00002 0.00001 2.06136 R17 2.06739 -0.00000 -0.00001 0.00000 -0.00001 2.06738 R18 2.06409 -0.00000 -0.00001 0.00001 -0.00001 2.06409 R19 2.06409 -0.00000 -0.00001 0.00001 -0.00001 2.06409 R20 2.06669 -0.00000 -0.00001 -0.00001 -0.00002 2.06668 A1 2.04349 -0.00000 -0.00003 -0.00001 -0.00003 2.04345 A2 1.75315 -0.00000 -0.00017 0.00000 -0.00016 1.75298 A3 1.90666 -0.00000 0.00009 -0.00003 0.00006 1.90672 A4 1.96118 -0.00000 -0.00007 0.00000 -0.00007 1.96112 A5 2.01415 0.00001 0.00006 0.00004 0.00011 2.01426 A6 1.74486 -0.00000 0.00009 -0.00001 0.00008 1.74494 A7 2.16739 0.00001 -0.00000 0.00003 0.00004 2.16743 A8 2.05636 -0.00000 -0.00000 -0.00002 -0.00002 2.05634 A9 2.05636 -0.00000 -0.00000 -0.00002 -0.00002 2.05634 A10 2.04349 -0.00000 -0.00003 -0.00001 -0.00003 2.04345 A11 1.75315 -0.00000 -0.00017 0.00000 -0.00016 1.75298 A12 1.90666 -0.00000 0.00009 -0.00003 0.00006 1.90672 A13 1.96118 -0.00000 -0.00007 0.00000 -0.00007 1.96112 A14 2.01415 0.00001 0.00006 0.00004 0.00011 2.01426 A15 1.74486 -0.00000 0.00009 -0.00001 0.00008 1.74494 A16 1.96141 -0.00000 0.00000 -0.00000 0.00000 1.96141 A17 1.89552 0.00000 0.00001 0.00000 0.00001 1.89553 A18 1.90088 0.00000 0.00001 0.00004 0.00005 1.90093 A19 1.91157 -0.00000 0.00001 -0.00003 -0.00003 1.91154 A20 1.92930 0.00000 -0.00001 0.00001 0.00000 1.92930 A21 1.86221 -0.00000 -0.00002 -0.00002 -0.00004 1.86217 A22 1.92014 0.00000 0.00001 0.00003 0.00004 1.92018 A23 1.88502 -0.00000 0.00001 -0.00002 -0.00001 1.88502 A24 1.94279 -0.00000 -0.00000 0.00001 0.00001 1.94280 A25 1.88502 -0.00000 0.00001 -0.00002 -0.00001 1.88502 A26 1.94279 -0.00000 -0.00000 0.00001 0.00001 1.94280 A27 1.88588 -0.00000 -0.00002 -0.00003 -0.00005 1.88584 A28 1.96141 -0.00000 0.00000 -0.00000 0.00000 1.96141 A29 1.90088 0.00000 0.00001 0.00004 0.00005 1.90093 A30 1.89552 0.00000 0.00001 0.00000 0.00001 1.89553 A31 1.92930 0.00000 -0.00001 0.00001 0.00000 1.92930 A32 1.91157 -0.00000 0.00001 -0.00003 -0.00003 1.91154 A33 1.86221 -0.00000 -0.00002 -0.00002 -0.00004 1.86217 A34 1.93653 -0.00000 -0.00002 -0.00001 -0.00003 1.93650 A35 1.93653 -0.00000 -0.00002 -0.00001 -0.00003 1.93650 A36 1.93600 -0.00000 -0.00000 -0.00000 -0.00000 1.93600 A37 1.88447 0.00000 0.00001 0.00001 0.00002 1.88448 A38 1.88411 0.00000 0.00002 0.00001 0.00002 1.88413 A39 1.88411 0.00000 0.00002 0.00001 0.00002 1.88413 D1 -0.19033 0.00000 -0.00029 0.00000 -0.00028 -0.19061 D2 3.03742 0.00000 -0.00020 -0.00001 -0.00021 3.03721 D3 1.93779 -0.00000 -0.00050 0.00000 -0.00050 1.93729 D4 -1.11765 -0.00000 -0.00042 -0.00001 -0.00043 -1.11808 D5 -2.52099 -0.00000 -0.00045 -0.00002 -0.00047 -2.52146 D6 0.70675 -0.00000 -0.00037 -0.00003 -0.00040 0.70636 D7 0.57692 -0.00000 0.00012 -0.00003 0.00009 0.57702 D8 2.72076 -0.00000 0.00012 0.00001 0.00013 2.72089 D9 -1.54071 -0.00000 0.00011 0.00001 0.00012 -1.54059 D10 -1.43911 0.00000 0.00042 -0.00003 0.00039 -1.43872 D11 0.70473 0.00000 0.00041 0.00001 0.00042 0.70515 D12 2.72644 0.00000 0.00040 0.00001 0.00041 2.72685 D13 2.85877 -0.00000 0.00031 -0.00005 0.00026 2.85904 D14 -1.28057 -0.00000 0.00030 -0.00000 0.00030 -1.28027 D15 0.74114 -0.00000 0.00029 -0.00000 0.00029 0.74143 D16 0.19033 -0.00000 0.00029 -0.00000 0.00028 0.19061 D17 -1.93779 0.00000 0.00050 -0.00000 0.00050 -1.93729 D18 2.52099 0.00000 0.00045 0.00002 0.00047 2.52146 D19 -3.03742 -0.00000 0.00020 0.00001 0.00021 -3.03721 D20 1.11765 0.00000 0.00042 0.00001 0.00043 1.11808 D21 -0.70675 0.00000 0.00037 0.00003 0.00040 -0.70636 D22 -0.57692 0.00000 -0.00012 0.00003 -0.00009 -0.57702 D23 1.54071 0.00000 -0.00011 -0.00001 -0.00012 1.54059 D24 -2.72076 0.00000 -0.00012 -0.00001 -0.00013 -2.72089 D25 1.43911 -0.00000 -0.00042 0.00003 -0.00039 1.43872 D26 -2.72644 -0.00000 -0.00040 -0.00001 -0.00041 -2.72685 D27 -0.70473 -0.00000 -0.00041 -0.00001 -0.00042 -0.70515 D28 -2.85877 0.00000 -0.00031 0.00005 -0.00026 -2.85904 D29 -0.74114 0.00000 -0.00029 0.00000 -0.00029 -0.74143 D30 1.28057 0.00000 -0.00030 0.00000 -0.00030 1.28027 D31 0.95787 -0.00000 -0.00001 -0.00004 -0.00005 0.95782 D32 -1.09574 -0.00000 -0.00003 -0.00002 -0.00006 -1.09580 D33 3.11989 0.00000 -0.00001 0.00001 -0.00000 3.11989 D34 -1.15056 -0.00000 -0.00003 -0.00002 -0.00005 -1.15061 D35 3.07901 -0.00000 -0.00005 -0.00000 -0.00006 3.07896 D36 1.01146 -0.00000 -0.00003 0.00003 0.00000 1.01146 D37 3.08564 0.00000 -0.00001 0.00002 0.00001 3.08565 D38 1.03202 0.00000 -0.00003 0.00004 0.00001 1.03203 D39 -1.03554 0.00000 -0.00001 0.00007 0.00006 -1.03547 D40 -0.95787 0.00000 0.00001 0.00004 0.00005 -0.95782 D41 -3.08564 -0.00000 0.00001 -0.00002 -0.00001 -3.08565 D42 1.15056 0.00000 0.00003 0.00002 0.00005 1.15061 D43 1.09574 0.00000 0.00003 0.00002 0.00006 1.09580 D44 -1.03202 -0.00000 0.00003 -0.00004 -0.00001 -1.03203 D45 -3.07901 0.00000 0.00005 0.00000 0.00006 -3.07896 D46 -3.11989 -0.00000 0.00001 -0.00001 0.00000 -3.11989 D47 1.03554 -0.00000 0.00001 -0.00007 -0.00006 1.03547 D48 -1.01146 0.00000 0.00003 -0.00003 -0.00000 -1.01146 D49 1.01958 -0.00000 0.00000 -0.00003 -0.00003 1.01955 D50 3.11450 -0.00000 -0.00001 -0.00003 -0.00004 3.11446 D51 -1.07455 -0.00000 -0.00000 -0.00003 -0.00003 -1.07459 D52 -3.11450 0.00000 0.00001 0.00003 0.00004 -3.11446 D53 -1.01958 0.00000 -0.00000 0.00003 0.00003 -1.01955 D54 1.07455 0.00000 0.00000 0.00003 0.00003 1.07459 D55 -1.04746 0.00000 0.00001 -0.00000 0.00001 -1.04745 D56 1.04746 -0.00000 -0.00001 0.00000 -0.00001 1.04745 D57 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-6.758606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4358 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5283 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1162 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4358 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5283 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1162 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.536 -DE/DX = 0.0 ! ! R11 R(4,14) 1.094 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0908 -DE/DX = 0.0 ! ! R13 R(5,6) 1.536 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0973 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5285 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R17 R(6,8) 1.094 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0831 -DE/DX = 0.0 ! ! A2 A(2,1,19) 100.4478 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.2435 -DE/DX = 0.0 ! ! A4 A(6,1,19) 112.3675 -DE/DX = 0.0 ! ! A5 A(6,1,20) 115.4025 -DE/DX = 0.0 ! ! A6 A(19,1,20) 99.9731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.1825 -DE/DX = 0.0 ! ! A8 A(1,2,18) 117.8208 -DE/DX = 0.0 ! ! A9 A(3,2,18) 117.8208 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0831 -DE/DX = 0.0 ! ! A11 A(2,3,16) 100.4478 -DE/DX = 0.0 ! ! A12 A(2,3,17) 109.2435 -DE/DX = 0.0 ! ! A13 A(4,3,16) 112.3675 -DE/DX = 0.0 ! ! A14 A(4,3,17) 115.4025 -DE/DX = 0.0 ! ! A15 A(16,3,17) 99.9731 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.3806 -DE/DX = 0.0 ! ! A17 A(3,4,14) 108.6053 -DE/DX = 0.0 ! ! A18 A(3,4,15) 108.9124 -DE/DX = 0.0 ! ! A19 A(5,4,14) 109.5247 -DE/DX = 0.0 ! ! A20 A(5,4,15) 110.5408 -DE/DX = 0.0 ! ! A21 A(14,4,15) 106.6969 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.0157 -DE/DX = 0.0 ! ! A23 A(4,5,9) 108.004 -DE/DX = 0.0 ! ! A24 A(4,5,10) 111.3139 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.004 -DE/DX = 0.0 ! ! A26 A(6,5,10) 111.3139 -DE/DX = 0.0 ! ! A27 A(9,5,10) 108.0531 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.3806 -DE/DX = 0.0 ! ! A29 A(1,6,7) 108.9124 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.6053 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.5408 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.5247 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.6969 -DE/DX = 0.0 ! ! A34 A(5,10,11) 110.9547 -DE/DX = 0.0 ! ! A35 A(5,10,12) 110.9547 -DE/DX = 0.0 ! ! A36 A(5,10,13) 110.9247 -DE/DX = 0.0 ! ! A37 A(11,10,12) 107.9719 -DE/DX = 0.0 ! ! A38 A(11,10,13) 107.9516 -DE/DX = 0.0 ! ! A39 A(12,10,13) 107.9516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.9049 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 174.0313 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 111.027 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) -64.0368 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -144.4422 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 40.494 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.0553 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 155.8883 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -88.2762 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -82.4548 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) 40.3782 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 156.2137 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 163.7955 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -73.3715 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 42.464 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 10.9049 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -111.027 -DE/DX = 0.0 ! ! D18 D(1,2,3,17) 144.4422 -DE/DX = 0.0 ! ! D19 D(18,2,3,4) -174.0313 -DE/DX = 0.0 ! ! D20 D(18,2,3,16) 64.0368 -DE/DX = 0.0 ! ! D21 D(18,2,3,17) -40.494 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -33.0553 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 88.2762 -DE/DX = 0.0 ! ! D24 D(2,3,4,15) -155.8883 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) 82.4548 -DE/DX = 0.0 ! ! D26 D(16,3,4,14) -156.2137 -DE/DX = 0.0 ! ! D27 D(16,3,4,15) -40.3782 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) -163.7955 -DE/DX = 0.0 ! ! D29 D(17,3,4,14) -42.464 -DE/DX = 0.0 ! ! D30 D(17,3,4,15) 73.3715 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.882 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -62.7815 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 178.7563 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -65.922 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 176.4145 -DE/DX = 0.0 ! ! D36 D(14,4,5,10) 57.9523 -DE/DX = 0.0 ! ! D37 D(15,4,5,6) 176.7939 -DE/DX = 0.0 ! ! D38 D(15,4,5,9) 59.1304 -DE/DX = 0.0 ! ! D39 D(15,4,5,10) -59.3318 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -54.882 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -176.7939 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 65.922 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 62.7815 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) -59.1304 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -176.4145 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) -178.7563 -DE/DX = 0.0 ! ! D47 D(10,5,6,7) 59.3318 -DE/DX = 0.0 ! ! D48 D(10,5,6,8) -57.9523 -DE/DX = 0.0 ! ! D49 D(4,5,10,11) 58.4175 -DE/DX = 0.0 ! ! D50 D(4,5,10,12) 178.4478 -DE/DX = 0.0 ! ! D51 D(4,5,10,13) -61.5673 -DE/DX = 0.0 ! ! D52 D(6,5,10,11) -178.4478 -DE/DX = 0.0 ! ! D53 D(6,5,10,12) -58.4175 -DE/DX = 0.0 ! ! D54 D(6,5,10,13) 61.5673 -DE/DX = 0.0 ! ! D55 D(9,5,10,11) -60.0152 -DE/DX = 0.0 ! ! D56 D(9,5,10,12) 60.0152 -DE/DX = 0.0 ! ! D57 D(9,5,10,13) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019147 0.136611 0.078801 2 6 0 0.125831 -0.189730 1.469537 3 6 0 1.280153 0.136611 2.258653 4 6 0 2.298627 1.093151 1.639342 5 6 0 2.398563 0.934169 0.114876 6 6 0 1.010102 1.093151 -0.522433 7 1 0 1.061722 0.925775 -1.599095 8 1 0 0.657885 2.119128 -0.380363 9 1 0 2.754947 -0.081695 -0.097547 10 6 0 3.400397 1.922167 -0.482267 11 1 0 4.391824 1.785685 -0.044659 12 1 0 3.487115 1.785685 -1.562502 13 1 0 3.089222 2.954073 -0.296791 14 1 0 2.006108 2.119128 1.881568 15 1 0 3.270215 0.925775 2.106123 16 1 0 1.703251 -0.882048 2.429299 17 1 0 0.961719 0.384282 3.281316 18 1 0 -0.654324 -0.788929 1.934548 19 1 0 0.032028 -0.882048 -0.374535 20 1 0 -1.070164 0.384282 -0.127602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435850 0.000000 3 C 2.537703 1.435850 0.000000 4 C 2.953360 2.528964 1.528333 0.000000 5 C 2.546119 2.874643 2.546119 1.535989 0.000000 6 C 1.528333 2.528964 2.953360 2.516658 1.535989 7 H 2.146251 3.396579 3.943693 3.470652 2.173686 8 H 2.144662 3.006000 3.358869 2.797119 2.163180 9 H 2.788253 3.062626 2.788253 2.145990 1.097321 10 C 3.898242 4.358031 3.898242 2.530295 1.528526 11 H 4.710770 4.939004 4.207991 2.774336 2.173389 12 H 4.207991 4.939004 4.710770 3.484812 2.173389 13 H 4.212021 4.667452 4.212021 2.799408 2.174050 14 H 3.358869 3.006000 2.144662 1.094015 2.163180 15 H 3.943693 3.396579 2.146251 1.090817 2.173686 16 H 3.086934 1.971980 1.116153 2.209053 3.023022 17 H 3.358503 2.076233 1.099354 2.232911 3.520404 18 H 2.168841 1.088079 2.168841 3.514156 3.949734 19 H 1.116153 1.971980 3.086934 3.618644 3.023022 20 H 1.099354 2.076233 3.358503 3.869540 3.520404 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 1.094015 1.752850 0.000000 9 H 2.145990 2.477228 3.053076 0.000000 10 C 2.530295 2.776600 2.751464 2.140111 0.000000 11 H 3.484812 3.774294 3.763799 2.483801 1.092271 12 H 2.774336 2.573580 3.084344 2.483801 1.092271 13 H 2.799408 3.149722 2.572065 3.060609 1.093646 14 H 2.797119 3.798812 2.633256 3.053076 2.751464 15 H 3.470652 4.313477 3.798812 2.477228 2.776600 16 H 3.618644 4.461810 4.241939 2.851593 4.384192 17 H 3.869540 4.911378 4.063238 3.853507 4.740970 18 H 3.514156 4.286217 3.941763 4.031466 5.443510 19 H 2.209053 2.414134 3.065744 2.851593 4.384192 20 H 2.232911 2.646403 2.461652 3.853507 4.740970 11 12 13 14 15 11 H 0.000000 12 H 1.767016 0.000000 13 H 1.767901 1.767901 0.000000 14 H 3.084344 3.763799 2.572065 0.000000 15 H 2.573580 3.774294 3.149722 1.752850 0.000000 16 H 4.523902 5.121859 4.905947 3.065744 2.414134 17 H 4.979123 5.639515 4.892131 2.461652 2.646403 18 H 6.000792 6.000792 5.744831 3.941763 4.286217 19 H 5.121859 4.523902 4.905947 4.241939 4.461810 20 H 5.639515 4.979123 4.892131 4.063238 4.911378 16 17 18 19 20 16 H 0.000000 17 H 1.696878 0.000000 18 H 2.410729 2.408694 0.000000 19 H 3.264119 3.979091 2.410729 0.000000 20 H 3.979091 3.968535 2.408694 1.696878 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180123 -1.211917 1.268852 2 6 0 0.293326 -1.874386 -0.000000 3 6 0 0.180123 -1.211917 -1.268852 4 6 0 0.180123 0.316380 -1.258329 5 6 0 -0.486117 0.892569 0.000000 6 6 0 0.180123 0.316380 1.258329 7 1 0 -0.323187 0.676132 2.156738 8 1 0 1.215186 0.665831 1.316628 9 1 0 -1.538077 0.580332 0.000000 10 6 0 -0.445533 2.420556 0.000000 11 1 0 -0.944763 2.824583 -0.883508 12 1 0 -0.944763 2.824583 0.883508 13 1 0 0.585999 2.783881 0.000000 14 1 0 1.215186 0.665831 -1.316628 15 1 0 -0.323187 0.676132 -2.156738 16 1 0 -0.787129 -1.634174 -1.632060 17 1 0 0.872199 -1.678598 -1.984267 18 1 0 0.394450 -2.957755 -0.000000 19 1 0 -0.787129 -1.634174 1.632060 20 1 0 0.872199 -1.678598 1.984267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193196 2.2559343 1.6003292 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') 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Alpha occ. eigenvalues -- -10.31857 -10.22904 -10.22902 -10.19207 -10.19131 Alpha occ. eigenvalues -- -10.19128 -10.16474 -0.90632 -0.81429 -0.80456 Alpha occ. eigenvalues -- -0.70721 -0.67714 -0.62047 -0.57023 -0.55058 Alpha occ. eigenvalues -- -0.49729 -0.47919 -0.46974 -0.46764 -0.43738 Alpha occ. eigenvalues -- -0.42703 -0.39962 -0.39314 -0.37587 -0.34924 Alpha occ. eigenvalues -- -0.34250 -0.34074 Alpha virt. eigenvalues -- -0.15750 -0.00727 0.01427 0.01931 0.02028 Alpha virt. eigenvalues -- 0.03701 0.04334 0.05064 0.05268 0.05391 Alpha virt. eigenvalues -- 0.06755 0.07461 0.08342 0.09202 0.09297 Alpha virt. eigenvalues -- 0.09632 0.10189 0.11582 0.12818 0.12978 Alpha virt. eigenvalues -- 0.13613 0.14289 0.14772 0.14863 0.16095 Alpha virt. eigenvalues -- 0.16644 0.17177 0.17401 0.18036 0.18419 Alpha virt. eigenvalues -- 0.19070 0.20176 0.20884 0.21278 0.21403 Alpha virt. eigenvalues -- 0.22225 0.22336 0.24644 0.24652 0.25151 Alpha virt. eigenvalues -- 0.25715 0.26718 0.27338 0.27912 0.28834 Alpha virt. eigenvalues -- 0.30019 0.30785 0.32492 0.36023 0.37623 Alpha virt. eigenvalues -- 0.39422 0.40153 0.42330 0.43720 0.44804 Alpha virt. eigenvalues -- 0.46394 0.47015 0.48545 0.49158 0.50048 Alpha virt. eigenvalues -- 0.51931 0.53465 0.53797 0.54465 0.54686 Alpha virt. eigenvalues -- 0.55049 0.57597 0.57919 0.60958 0.61128 Alpha virt. eigenvalues -- 0.62046 0.62559 0.63322 0.64598 0.65352 Alpha virt. eigenvalues -- 0.66689 0.67436 0.67940 0.68674 0.68705 Alpha virt. eigenvalues -- 0.71653 0.73188 0.73721 0.75011 0.76869 Alpha virt. eigenvalues -- 0.77649 0.78916 0.83153 0.83568 0.85422 Alpha virt. eigenvalues -- 0.86751 0.88850 0.91726 0.95354 0.96368 Alpha virt. eigenvalues -- 0.97717 1.00280 1.01866 1.07829 1.07943 Alpha virt. eigenvalues -- 1.10149 1.11730 1.14971 1.15574 1.15620 Alpha virt. eigenvalues -- 1.18950 1.22392 1.23977 1.24812 1.26487 Alpha virt. eigenvalues -- 1.26925 1.28389 1.28421 1.29975 1.32625 Alpha virt. eigenvalues -- 1.32652 1.38466 1.41550 1.42426 1.43736 Alpha virt. eigenvalues -- 1.44200 1.46402 1.48307 1.55035 1.56313 Alpha virt. eigenvalues -- 1.58483 1.69462 1.71247 1.74291 1.77499 Alpha virt. eigenvalues -- 1.79298 1.79455 1.83164 1.88967 1.90495 Alpha virt. eigenvalues -- 1.91546 1.93956 1.98889 2.01361 2.06444 Alpha virt. eigenvalues -- 2.08260 2.11696 2.11747 2.12762 2.16497 Alpha virt. eigenvalues -- 2.21687 2.23200 2.24922 2.26775 2.26878 Alpha virt. eigenvalues -- 2.30443 2.32073 2.34759 2.35761 2.38467 Alpha virt. eigenvalues -- 2.39454 2.39662 2.41931 2.42290 2.47132 Alpha virt. eigenvalues -- 2.48559 2.50034 2.57821 2.58861 2.64512 Alpha virt. eigenvalues -- 2.67396 2.67777 2.69845 2.71863 2.72949 Alpha virt. eigenvalues -- 2.75162 2.79362 2.82433 2.83024 2.84798 Alpha virt. eigenvalues -- 2.86239 2.89537 2.92555 2.97712 3.02871 Alpha virt. eigenvalues -- 3.06164 3.09658 3.18830 3.19154 3.19251 Alpha virt. eigenvalues -- 3.26378 3.28087 3.29737 3.29950 3.32194 Alpha virt. eigenvalues -- 3.33270 3.37530 3.40086 3.41024 3.42110 Alpha virt. eigenvalues -- 3.46281 3.46741 3.48549 3.48919 3.49156 Alpha virt. eigenvalues -- 3.51794 3.55065 3.56399 3.59900 3.61415 Alpha virt. eigenvalues -- 3.62035 3.65107 3.65978 3.67500 3.67506 Alpha virt. eigenvalues -- 3.72079 3.75390 3.75400 3.76506 3.82134 Alpha virt. eigenvalues -- 3.88934 3.89846 3.93526 3.97855 3.98320 Alpha virt. eigenvalues -- 4.14504 4.14743 4.22553 4.24746 4.27125 Alpha virt. eigenvalues -- 4.27272 4.37429 4.38718 4.39297 4.51155 Alpha virt. eigenvalues -- 4.56703 4.57834 4.77302 23.74488 23.84418 Alpha virt. eigenvalues -- 23.90860 23.92887 23.98283 24.07682 24.09800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.984555 0.067464 0.250672 -0.146668 0.167809 -0.273551 2 C 0.067464 4.853856 0.067464 0.142340 -0.120907 0.142340 3 C 0.250672 0.067464 5.984555 -0.273551 0.167809 -0.146668 4 C -0.146668 0.142340 -0.273551 5.592474 0.055548 -0.027594 5 C 0.167809 -0.120907 0.167809 0.055548 5.089357 0.055548 6 C -0.273551 0.142340 -0.146668 -0.027594 0.055548 5.592474 7 H -0.014249 0.005072 -0.002577 0.013079 -0.042296 0.414389 8 H -0.083750 0.014862 -0.003655 -0.007135 -0.051653 0.477247 9 H -0.026527 0.020831 -0.026527 -0.042252 0.449341 -0.042252 10 C -0.169948 0.062972 -0.169948 0.088771 0.012438 0.088771 11 H -0.000851 -0.001418 0.004155 -0.022645 -0.038651 0.026871 12 H 0.004155 -0.001418 -0.000851 0.026871 -0.038651 -0.022645 13 H -0.003352 0.001444 -0.003352 -0.029137 0.007247 -0.029137 14 H -0.003655 0.014862 -0.083750 0.477247 -0.051653 -0.007135 15 H -0.002577 0.005072 -0.014249 0.414389 -0.042296 0.013079 16 H -0.005733 -0.053570 0.431791 -0.053069 -0.007097 0.011688 17 H -0.002779 -0.020984 0.382615 -0.028348 0.011508 -0.001345 18 H -0.035017 0.397340 -0.035017 0.010540 -0.001496 0.010540 19 H 0.431791 -0.053570 -0.005733 0.011688 -0.007097 -0.053069 20 H 0.382615 -0.020984 -0.002779 -0.001345 0.011508 -0.028348 7 8 9 10 11 12 1 C -0.014249 -0.083750 -0.026527 -0.169948 -0.000851 0.004155 2 C 0.005072 0.014862 0.020831 0.062972 -0.001418 -0.001418 3 C -0.002577 -0.003655 -0.026527 -0.169948 0.004155 -0.000851 4 C 0.013079 -0.007135 -0.042252 0.088771 -0.022645 0.026871 5 C -0.042296 -0.051653 0.449341 0.012438 -0.038651 -0.038651 6 C 0.414389 0.477247 -0.042252 0.088771 0.026871 -0.022645 7 H 0.549371 -0.033882 -0.007497 -0.010520 -0.000155 0.004073 8 H -0.033882 0.535230 0.006549 0.000195 -0.000264 -0.000269 9 H -0.007497 0.006549 0.590831 -0.013821 -0.006979 -0.006979 10 C -0.010520 0.000195 -0.013821 5.478777 0.407591 0.407591 11 H -0.000155 -0.000264 -0.006979 0.407591 0.552297 -0.024397 12 H 0.004073 -0.000269 -0.006979 0.407591 -0.024397 0.552297 13 H -0.000402 0.003407 0.007097 0.427576 -0.031128 -0.031128 14 H -0.000053 0.001060 0.006549 0.000195 -0.000269 -0.000264 15 H -0.000266 -0.000053 -0.007497 -0.010520 0.004073 -0.000155 16 H 0.000097 -0.000243 0.000554 -0.001930 0.000000 0.000005 17 H 0.000068 0.000110 -0.000009 0.001519 -0.000019 0.000011 18 H -0.000168 -0.000242 -0.000214 0.000739 -0.000002 -0.000002 19 H -0.009069 0.005225 0.000554 -0.001930 0.000005 0.000000 20 H -0.001419 -0.005007 -0.000009 0.001519 0.000011 -0.000019 13 14 15 16 17 18 1 C -0.003352 -0.003655 -0.002577 -0.005733 -0.002779 -0.035017 2 C 0.001444 0.014862 0.005072 -0.053570 -0.020984 0.397340 3 C -0.003352 -0.083750 -0.014249 0.431791 0.382615 -0.035017 4 C -0.029137 0.477247 0.414389 -0.053069 -0.028348 0.010540 5 C 0.007247 -0.051653 -0.042296 -0.007097 0.011508 -0.001496 6 C -0.029137 -0.007135 0.013079 0.011688 -0.001345 0.010540 7 H -0.000402 -0.000053 -0.000266 0.000097 0.000068 -0.000168 8 H 0.003407 0.001060 -0.000053 -0.000243 0.000110 -0.000242 9 H 0.007097 0.006549 -0.007497 0.000554 -0.000009 -0.000214 10 C 0.427576 0.000195 -0.010520 -0.001930 0.001519 0.000739 11 H -0.031128 -0.000269 0.004073 0.000000 -0.000019 -0.000002 12 H -0.031128 -0.000264 -0.000155 0.000005 0.000011 -0.000002 13 H 0.541408 0.003407 -0.000402 -0.000008 0.000014 -0.000004 14 H 0.003407 0.535230 -0.033882 0.005225 -0.005007 -0.000242 15 H -0.000402 -0.033882 0.549371 -0.009069 -0.001419 -0.000168 16 H -0.000008 0.005225 -0.009069 0.446850 -0.014041 -0.000955 17 H 0.000014 -0.005007 -0.001419 -0.014041 0.470497 -0.004334 18 H -0.000004 -0.000242 -0.000168 -0.000955 -0.004334 0.455119 19 H -0.000008 -0.000243 0.000097 -0.002763 0.000240 -0.000955 20 H 0.000014 0.000110 0.000068 0.000240 -0.000339 -0.004334 19 20 1 C 0.431791 0.382615 2 C -0.053570 -0.020984 3 C -0.005733 -0.002779 4 C 0.011688 -0.001345 5 C -0.007097 0.011508 6 C -0.053069 -0.028348 7 H -0.009069 -0.001419 8 H 0.005225 -0.005007 9 H 0.000554 -0.000009 10 C -0.001930 0.001519 11 H 0.000005 0.000011 12 H 0.000000 -0.000019 13 H -0.000008 0.000014 14 H -0.000243 0.000110 15 H 0.000097 0.000068 16 H -0.002763 0.000240 17 H 0.000240 -0.000339 18 H -0.000955 -0.004334 19 H 0.446850 -0.014041 20 H -0.014041 0.470497 Mulliken charges: 1 1 C -0.520403 2 C 0.476934 3 C -0.520403 4 C -0.201201 5 C 0.373685 6 C -0.201201 7 H 0.136405 8 H 0.142271 9 H 0.098259 10 C -0.600037 11 H 0.131776 12 H 0.131776 13 H 0.136447 14 H 0.142271 15 H 0.136405 16 H 0.252028 17 H 0.212044 18 H 0.208870 19 H 0.252028 20 H 0.212044 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056330 2 C 0.685804 3 C -0.056330 4 C 0.077475 5 C 0.471944 6 C 0.077475 10 C -0.200038 Electronic spatial extent (au): = 810.2651 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5019 Y= -6.8187 Z= -0.0000 Tot= 6.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2607 YY= -27.1167 ZZ= -34.2469 XY= -1.5064 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3859 YY= 6.7581 ZZ= -0.3721 XY= -1.5064 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6854 YYY= -42.9660 ZZZ= -0.0000 XYY= 3.4036 XXY= -5.5294 XXZ= -0.0000 XZZ= 0.0080 YZZ= -12.9979 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.7531 YYYY= -555.5121 ZZZZ= -317.1103 XXXY= 47.5764 XXXZ= 0.0000 YYYX= 34.8090 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -114.4240 XXZZ= -67.2222 YYZZ= -141.9027 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 9.7998 N-N= 3.181633692331D+02 E-N=-1.260680979557D+03 KE= 2.730298783356D+02 Symmetry A' KE= 1.892082657146D+02 Symmetry A" KE= 8.382161262094D+01 B after Tr= -0.023393 -0.028729 0.013944 Rot= 1.000000 0.000154 -0.000000 0.000258 Ang= 0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 H,6,B7,1,A6,2,D5,0 H,5,B8,6,A7,1,D6,0 C,5,B9,6,A8,1,D7,0 H,10,B10,5,A9,6,D8,0 H,10,B11,5,A10,6,D9,0 H,10,B12,5,A11,6,D10,0 H,4,B13,3,A12,2,D11,0 H,4,B14,3,A13,2,D12,0 H,3,B15,2,A14,1,D13,0 H,3,B16,2,A15,1,D14,0 H,2,B17,1,A16,6,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.43584961 B2=1.43584961 B3=1.52833349 B4=1.53598872 B5=1.52833349 B6=1.09081701 B7=1.09401518 B8=1.09732078 B9=1.52852556 B10=1.09227065 B11=1.09227065 B12=1.09364644 B13=1.09401518 B14=1.09081701 B15=1.11615326 B16=1.09935434 B17=1.08807884 B18=1.11615326 B19=1.09935434 A1=124.182468 A2=117.08308355 A3=112.38061424 A4=117.08308355 A5=108.91236741 A6=108.60526287 A7=108.00396149 A8=111.31389234 A9=110.95474933 A10=110.95474933 A11=110.924672 A12=108.60526287 A13=108.91236741 A14=100.44782716 A15=109.24349866 A16=117.82079797 A17=100.44782716 A18=109.24349866 D1=10.9048792 D2=-33.05526563 D3=-10.9048792 D4=155.88826747 D5=-88.27619397 D6=62.78148975 D7=-178.75633019 D8=-178.44784511 D9=-58.41749038 D10=61.56733226 D11=88.27619397 D12=-155.88826747 D13=-111.02703498 D14=144.44222805 D15=174.03131985 D16=111.02703498 D17=-144.44222805 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) G eom=Connectivity\\C7H13(+1) 4-methylcyclohexylium\\1,1\C,-0.0191469979 ,0.1366109092,0.0788005389\C,0.1258305091,-0.1897302055,1.4695367079\C ,1.2801530553,0.1366109074,2.2586533214\C,2.298626725,1.0931508481,1.6 393424235\C,2.3985631821,0.9341694321,0.1148756478\C,1.0101019633,1.09 31508498,-0.5224325107\H,1.0617217587,0.9257754589,-1.599095236\H,0.65 78847622,2.119127738,-0.3803631977\H,2.7549473125,-0.0816946864,-0.097 5469181\C,3.4003974809,1.9221668671,-0.4822671348\H,4.3918243009,1.785 684596,-0.0446593038\H,3.487114862,1.7856845972,-1.5625022245\H,3.0892 22187,2.9540734417,-0.296791271\H,2.0061075391,2.1191277362,1.88156788 14\H,3.2702148366,0.925775456,2.1061226378\H,1.7032512577,-0.882048059 2,2.4292989299\H,0.9617192642,0.3842820187,3.2813159783\H,-0.654324430 9,-0.7889285594,1.9345476308\H,0.0320275386,-0.882048057,-0.3745350767 \H,-1.0701641916,0.3842820214,-0.1276016106\\Version=ES64L-G16RevC.01\ State=1-A'\HF=-274.4366234\RMSD=7.032e-09\RMSF=6.047e-06\Dipole=-1.903 3778,-1.5250505,1.1345073\Quadrupole=1.6169877,-2.0130825,0.3960948,3. 8892321,-1.1287177,-2.3181746\PG=CS [SG(C3H3),X(C4H10)]\\@ The archive entry for this job was punched. "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 1 hours 32 minutes 4.7 seconds. Elapsed time: 0 days 0 hours 7 minutes 47.4 seconds. File lengths (MBytes): RWF= 111 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 13:22:53 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-13362/557314/Gau-8914.chk" ------------------------------- C7H13(+1) 4-methylcyclohexylium ------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0191469979,0.1366109092,0.0788005389 C,0,0.1258305091,-0.1897302055,1.4695367079 C,0,1.2801530553,0.1366109074,2.2586533214 C,0,2.298626725,1.0931508481,1.6393424235 C,0,2.3985631821,0.9341694321,0.1148756478 C,0,1.0101019633,1.0931508498,-0.5224325107 H,0,1.0617217587,0.9257754589,-1.599095236 H,0,0.6578847622,2.119127738,-0.3803631977 H,0,2.7549473125,-0.0816946864,-0.0975469181 C,0,3.4003974809,1.9221668671,-0.4822671348 H,0,4.3918243009,1.785684596,-0.0446593038 H,0,3.487114862,1.7856845972,-1.5625022245 H,0,3.089222187,2.9540734417,-0.296791271 H,0,2.0061075391,2.1191277362,1.8815678814 H,0,3.2702148366,0.925775456,2.1061226378 H,0,1.7032512577,-0.8820480592,2.4292989299 H,0,0.9617192642,0.3842820187,3.2813159783 H,0,-0.6543244309,-0.7889285594,1.9345476308 H,0,0.0320275386,-0.882048057,-0.3745350767 H,0,-1.0701641916,0.3842820214,-0.1276016106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4358 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5283 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.1162 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0994 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4358 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.0881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5283 calculate D2E/DX2 analytically ! ! R8 R(3,16) 1.1162 calculate D2E/DX2 analytically ! ! R9 R(3,17) 1.0994 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.536 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.094 calculate D2E/DX2 analytically ! ! R12 R(4,15) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.536 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(5,10) 1.5285 calculate D2E/DX2 analytically ! ! R16 R(6,7) 1.0908 calculate D2E/DX2 analytically ! ! R17 R(6,8) 1.094 calculate D2E/DX2 analytically ! ! R18 R(10,11) 1.0923 calculate D2E/DX2 analytically ! ! R19 R(10,12) 1.0923 calculate D2E/DX2 analytically ! ! R20 R(10,13) 1.0936 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.0831 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 100.4478 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 109.2435 calculate D2E/DX2 analytically ! ! A4 A(6,1,19) 112.3675 calculate D2E/DX2 analytically ! ! A5 A(6,1,20) 115.4025 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 99.9731 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.1825 calculate D2E/DX2 analytically ! ! A8 A(1,2,18) 117.8208 calculate D2E/DX2 analytically ! ! A9 A(3,2,18) 117.8208 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.0831 calculate D2E/DX2 analytically ! ! A11 A(2,3,16) 100.4478 calculate D2E/DX2 analytically ! ! A12 A(2,3,17) 109.2435 calculate D2E/DX2 analytically ! ! A13 A(4,3,16) 112.3675 calculate D2E/DX2 analytically ! ! A14 A(4,3,17) 115.4025 calculate D2E/DX2 analytically ! ! A15 A(16,3,17) 99.9731 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 112.3806 calculate D2E/DX2 analytically ! ! A17 A(3,4,14) 108.6053 calculate D2E/DX2 analytically ! ! A18 A(3,4,15) 108.9124 calculate D2E/DX2 analytically ! ! A19 A(5,4,14) 109.5247 calculate D2E/DX2 analytically ! ! A20 A(5,4,15) 110.5408 calculate D2E/DX2 analytically ! ! A21 A(14,4,15) 106.6969 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 110.0157 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 108.004 calculate D2E/DX2 analytically ! ! A24 A(4,5,10) 111.3139 calculate D2E/DX2 analytically ! ! A25 A(6,5,9) 108.004 calculate D2E/DX2 analytically ! ! A26 A(6,5,10) 111.3139 calculate D2E/DX2 analytically ! ! A27 A(9,5,10) 108.0531 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 112.3806 calculate D2E/DX2 analytically ! ! A29 A(1,6,7) 108.9124 calculate D2E/DX2 analytically ! ! A30 A(1,6,8) 108.6053 calculate D2E/DX2 analytically ! ! A31 A(5,6,7) 110.5408 calculate D2E/DX2 analytically ! ! A32 A(5,6,8) 109.5247 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 106.6969 calculate D2E/DX2 analytically ! ! A34 A(5,10,11) 110.9547 calculate D2E/DX2 analytically ! ! A35 A(5,10,12) 110.9547 calculate D2E/DX2 analytically ! ! A36 A(5,10,13) 110.9247 calculate D2E/DX2 analytically ! ! A37 A(11,10,12) 107.9719 calculate D2E/DX2 analytically ! ! A38 A(11,10,13) 107.9516 calculate D2E/DX2 analytically ! ! A39 A(12,10,13) 107.9516 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -10.9049 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,18) 174.0313 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 111.027 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,18) -64.0368 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) -144.4422 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,18) 40.494 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 33.0553 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,7) 155.8883 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,8) -88.2762 calculate D2E/DX2 analytically ! ! D10 D(19,1,6,5) -82.4548 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,7) 40.3782 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,8) 156.2137 calculate D2E/DX2 analytically ! ! D13 D(20,1,6,5) 163.7955 calculate D2E/DX2 analytically ! ! D14 D(20,1,6,7) -73.3715 calculate D2E/DX2 analytically ! ! D15 D(20,1,6,8) 42.464 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 10.9049 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,16) -111.027 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,17) 144.4422 calculate D2E/DX2 analytically ! ! D19 D(18,2,3,4) -174.0313 calculate D2E/DX2 analytically ! ! D20 D(18,2,3,16) 64.0368 calculate D2E/DX2 analytically ! ! D21 D(18,2,3,17) -40.494 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -33.0553 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,14) 88.2762 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,15) -155.8883 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,5) 82.4548 calculate D2E/DX2 analytically ! ! D26 D(16,3,4,14) -156.2137 calculate D2E/DX2 analytically ! ! D27 D(16,3,4,15) -40.3782 calculate D2E/DX2 analytically ! ! D28 D(17,3,4,5) -163.7955 calculate D2E/DX2 analytically ! ! D29 D(17,3,4,14) -42.464 calculate D2E/DX2 analytically ! ! D30 D(17,3,4,15) 73.3715 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 54.882 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -62.7815 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,10) 178.7563 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,6) -65.922 calculate D2E/DX2 analytically ! ! D35 D(14,4,5,9) 176.4145 calculate D2E/DX2 analytically ! ! D36 D(14,4,5,10) 57.9523 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,6) 176.7939 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,9) 59.1304 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,10) -59.3318 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) -54.882 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -176.7939 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,8) 65.922 calculate D2E/DX2 analytically ! ! D43 D(9,5,6,1) 62.7815 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,7) -59.1304 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,8) -176.4145 calculate D2E/DX2 analytically ! ! D46 D(10,5,6,1) -178.7563 calculate D2E/DX2 analytically ! ! D47 D(10,5,6,7) 59.3318 calculate D2E/DX2 analytically ! ! D48 D(10,5,6,8) -57.9523 calculate D2E/DX2 analytically ! ! D49 D(4,5,10,11) 58.4175 calculate D2E/DX2 analytically ! ! D50 D(4,5,10,12) 178.4478 calculate D2E/DX2 analytically ! ! D51 D(4,5,10,13) -61.5673 calculate D2E/DX2 analytically ! ! D52 D(6,5,10,11) -178.4478 calculate D2E/DX2 analytically ! ! D53 D(6,5,10,12) -58.4175 calculate D2E/DX2 analytically ! ! D54 D(6,5,10,13) 61.5673 calculate D2E/DX2 analytically ! ! D55 D(9,5,10,11) -60.0152 calculate D2E/DX2 analytically ! ! D56 D(9,5,10,12) 60.0152 calculate D2E/DX2 analytically ! ! D57 D(9,5,10,13) 180.0 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 -0.019147 0.136611 0.078801 2 6 0 0.125831 -0.189730 1.469537 3 6 0 1.280153 0.136611 2.258653 4 6 0 2.298627 1.093151 1.639342 5 6 0 2.398563 0.934169 0.114876 6 6 0 1.010102 1.093151 -0.522433 7 1 0 1.061722 0.925775 -1.599095 8 1 0 0.657885 2.119128 -0.380363 9 1 0 2.754947 -0.081695 -0.097547 10 6 0 3.400397 1.922167 -0.482267 11 1 0 4.391824 1.785685 -0.044659 12 1 0 3.487115 1.785685 -1.562502 13 1 0 3.089222 2.954073 -0.296791 14 1 0 2.006108 2.119128 1.881568 15 1 0 3.270215 0.925775 2.106123 16 1 0 1.703251 -0.882048 2.429299 17 1 0 0.961719 0.384282 3.281316 18 1 0 -0.654324 -0.788929 1.934548 19 1 0 0.032028 -0.882048 -0.374535 20 1 0 -1.070164 0.384282 -0.127602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.435850 0.000000 3 C 2.537703 1.435850 0.000000 4 C 2.953360 2.528964 1.528333 0.000000 5 C 2.546119 2.874643 2.546119 1.535989 0.000000 6 C 1.528333 2.528964 2.953360 2.516658 1.535989 7 H 2.146251 3.396579 3.943693 3.470652 2.173686 8 H 2.144662 3.006000 3.358869 2.797119 2.163180 9 H 2.788253 3.062626 2.788253 2.145990 1.097321 10 C 3.898242 4.358031 3.898242 2.530295 1.528526 11 H 4.710770 4.939004 4.207991 2.774336 2.173389 12 H 4.207991 4.939004 4.710770 3.484812 2.173389 13 H 4.212021 4.667452 4.212021 2.799408 2.174050 14 H 3.358869 3.006000 2.144662 1.094015 2.163180 15 H 3.943693 3.396579 2.146251 1.090817 2.173686 16 H 3.086934 1.971980 1.116153 2.209053 3.023022 17 H 3.358503 2.076233 1.099354 2.232911 3.520404 18 H 2.168841 1.088079 2.168841 3.514156 3.949734 19 H 1.116153 1.971980 3.086934 3.618644 3.023022 20 H 1.099354 2.076233 3.358503 3.869540 3.520404 6 7 8 9 10 6 C 0.000000 7 H 1.090817 0.000000 8 H 1.094015 1.752850 0.000000 9 H 2.145990 2.477228 3.053076 0.000000 10 C 2.530295 2.776600 2.751464 2.140111 0.000000 11 H 3.484812 3.774294 3.763799 2.483801 1.092271 12 H 2.774336 2.573580 3.084344 2.483801 1.092271 13 H 2.799408 3.149722 2.572065 3.060609 1.093646 14 H 2.797119 3.798812 2.633256 3.053076 2.751464 15 H 3.470652 4.313477 3.798812 2.477228 2.776600 16 H 3.618644 4.461810 4.241939 2.851593 4.384192 17 H 3.869540 4.911378 4.063238 3.853507 4.740970 18 H 3.514156 4.286217 3.941763 4.031466 5.443510 19 H 2.209053 2.414134 3.065744 2.851593 4.384192 20 H 2.232911 2.646403 2.461652 3.853507 4.740970 11 12 13 14 15 11 H 0.000000 12 H 1.767016 0.000000 13 H 1.767901 1.767901 0.000000 14 H 3.084344 3.763799 2.572065 0.000000 15 H 2.573580 3.774294 3.149722 1.752850 0.000000 16 H 4.523902 5.121859 4.905947 3.065744 2.414134 17 H 4.979123 5.639515 4.892131 2.461652 2.646403 18 H 6.000792 6.000792 5.744831 3.941763 4.286217 19 H 5.121859 4.523902 4.905947 4.241939 4.461810 20 H 5.639515 4.979123 4.892131 4.063238 4.911378 16 17 18 19 20 16 H 0.000000 17 H 1.696878 0.000000 18 H 2.410729 2.408694 0.000000 19 H 3.264119 3.979091 2.410729 0.000000 20 H 3.979091 3.968535 2.408694 1.696878 0.000000 Stoichiometry C7H13(1+) Framework group CS[SG(C3H3),X(C4H10)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180123 -1.211917 1.268852 2 6 0 0.293326 -1.874386 -0.000000 3 6 0 0.180123 -1.211917 -1.268852 4 6 0 0.180123 0.316380 -1.258329 5 6 0 -0.486117 0.892569 0.000000 6 6 0 0.180123 0.316380 1.258329 7 1 0 -0.323187 0.676132 2.156738 8 1 0 1.215186 0.665831 1.316628 9 1 0 -1.538077 0.580332 0.000000 10 6 0 -0.445533 2.420556 0.000000 11 1 0 -0.944763 2.824583 -0.883508 12 1 0 -0.944763 2.824583 0.883508 13 1 0 0.585999 2.783881 0.000000 14 1 0 1.215186 0.665831 -1.316628 15 1 0 -0.323187 0.676132 -2.156738 16 1 0 -0.787129 -1.634174 -1.632060 17 1 0 0.872199 -1.678598 -1.984267 18 1 0 0.394450 -2.957755 -0.000000 19 1 0 -0.787129 -1.634174 1.632060 20 1 0 0.872199 -1.678598 1.984267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193196 2.2559343 1.6003292 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 166 symmetry adapted cartesian basis functions of A' symmetry. There are 115 symmetry adapted cartesian basis functions of A" symmetry. There are 156 symmetry adapted basis functions of A' symmetry. There are 111 symmetry adapted basis functions of A" symmetry. 267 basis functions, 398 primitive gaussians, 281 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 318.1633692331 Hartrees. NAtoms= 20 NActive= 20 NUniq= 13 SFac= 2.37D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 20. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.180123 -1.211917 1.268852 2 C 2 1.9255 1.100 0.293326 -1.874386 -0.000000 3 C 3 1.9255 1.100 0.180123 -1.211917 -1.268852 4 C 4 1.9255 1.100 0.180123 0.316380 -1.258329 5 C 5 1.9255 1.100 -0.486117 0.892569 0.000000 6 C 6 1.9255 1.100 0.180123 0.316380 1.258329 7 H 7 1.4430 1.100 -0.323187 0.676132 2.156738 8 H 8 1.4430 1.100 1.215186 0.665831 1.316628 9 H 9 1.4430 1.100 -1.538077 0.580332 0.000000 10 C 10 1.9255 1.100 -0.445533 2.420556 0.000000 11 H 11 1.4430 1.100 -0.944763 2.824583 -0.883508 12 H 12 1.4430 1.100 -0.944763 2.824583 0.883508 13 H 13 1.4430 1.100 0.585999 2.783881 0.000000 14 H 14 1.4430 1.100 1.215186 0.665831 -1.316628 15 H 15 1.4430 1.100 -0.323187 0.676132 -2.156738 16 H 16 1.4430 1.100 -0.787129 -1.634174 -1.632060 17 H 17 1.4430 1.100 0.872199 -1.678598 -1.984267 18 H 18 1.4430 1.100 0.394450 -2.957755 -0.000000 19 H 19 1.4430 1.100 -0.787129 -1.634174 1.632060 20 H 20 1.4430 1.100 0.872199 -1.678598 1.984267 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 267 RedAO= T EigKep= 6.30D-06 NBF= 156 111 NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 156 111 Initial guess from the checkpoint file: "/scratch/webmo-13362/557314/Gau-8914.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 5981232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 802. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1407 206. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1238 890. Error on total polarization charges = 0.00979 SCF Done: E(RB3LYP) = -274.436623383 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0052 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 267 NBasis= 267 NAE= 27 NBE= 27 NFC= 0 NFV= 0 NROrb= 267 NOA= 27 NOB= 27 NVA= 240 NVB= 240 **** Warning!!: The largest alpha MO coefficient is 0.89292806D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 1.54D-14 2.38D-09 XBig12= 7.02D+01 3.88D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.54D-14 2.38D-09 XBig12= 3.61D+00 2.81D-01. 42 vectors produced by pass 2 Test12= 1.54D-14 2.38D-09 XBig12= 5.51D-02 3.07D-02. 42 vectors produced by pass 3 Test12= 1.54D-14 2.38D-09 XBig12= 1.70D-04 1.61D-03. 42 vectors produced by pass 4 Test12= 1.54D-14 2.38D-09 XBig12= 4.32D-07 6.79D-05. 35 vectors produced by pass 5 Test12= 1.54D-14 2.38D-09 XBig12= 6.36D-10 2.31D-06. 11 vectors produced by pass 6 Test12= 1.54D-14 2.38D-09 XBig12= 7.10D-13 8.57D-08. 3 vectors produced by pass 7 Test12= 1.54D-14 2.38D-09 XBig12= 9.59D-16 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 259 with 42 vectors. Isotropic polarizability for W= 0.000000 99.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.31857 -10.22904 -10.22902 -10.19207 -10.19131 Alpha occ. eigenvalues -- -10.19128 -10.16474 -0.90632 -0.81429 -0.80456 Alpha occ. eigenvalues -- -0.70721 -0.67714 -0.62047 -0.57023 -0.55058 Alpha occ. eigenvalues -- -0.49729 -0.47919 -0.46974 -0.46764 -0.43738 Alpha occ. eigenvalues -- -0.42703 -0.39962 -0.39314 -0.37587 -0.34924 Alpha occ. eigenvalues -- -0.34250 -0.34074 Alpha virt. eigenvalues -- -0.15750 -0.00727 0.01427 0.01931 0.02028 Alpha virt. eigenvalues -- 0.03701 0.04334 0.05064 0.05268 0.05391 Alpha virt. eigenvalues -- 0.06755 0.07461 0.08342 0.09202 0.09297 Alpha virt. eigenvalues -- 0.09632 0.10189 0.11582 0.12818 0.12978 Alpha virt. eigenvalues -- 0.13613 0.14289 0.14772 0.14863 0.16095 Alpha virt. eigenvalues -- 0.16644 0.17177 0.17401 0.18036 0.18419 Alpha virt. eigenvalues -- 0.19070 0.20176 0.20884 0.21278 0.21403 Alpha virt. eigenvalues -- 0.22225 0.22336 0.24644 0.24652 0.25151 Alpha virt. eigenvalues -- 0.25715 0.26718 0.27338 0.27912 0.28834 Alpha virt. eigenvalues -- 0.30019 0.30785 0.32492 0.36023 0.37623 Alpha virt. eigenvalues -- 0.39422 0.40153 0.42330 0.43720 0.44804 Alpha virt. eigenvalues -- 0.46394 0.47015 0.48545 0.49158 0.50048 Alpha virt. eigenvalues -- 0.51931 0.53465 0.53797 0.54465 0.54686 Alpha virt. eigenvalues -- 0.55049 0.57597 0.57919 0.60958 0.61128 Alpha virt. eigenvalues -- 0.62046 0.62559 0.63322 0.64598 0.65352 Alpha virt. eigenvalues -- 0.66689 0.67436 0.67940 0.68674 0.68705 Alpha virt. eigenvalues -- 0.71653 0.73188 0.73721 0.75011 0.76869 Alpha virt. eigenvalues -- 0.77649 0.78916 0.83153 0.83568 0.85422 Alpha virt. eigenvalues -- 0.86751 0.88850 0.91726 0.95354 0.96368 Alpha virt. eigenvalues -- 0.97717 1.00280 1.01866 1.07829 1.07943 Alpha virt. eigenvalues -- 1.10149 1.11730 1.14971 1.15574 1.15620 Alpha virt. eigenvalues -- 1.18950 1.22392 1.23977 1.24812 1.26487 Alpha virt. eigenvalues -- 1.26925 1.28389 1.28421 1.29975 1.32625 Alpha virt. eigenvalues -- 1.32652 1.38466 1.41550 1.42426 1.43736 Alpha virt. eigenvalues -- 1.44200 1.46402 1.48307 1.55035 1.56313 Alpha virt. eigenvalues -- 1.58483 1.69462 1.71247 1.74291 1.77499 Alpha virt. eigenvalues -- 1.79298 1.79455 1.83164 1.88967 1.90495 Alpha virt. eigenvalues -- 1.91546 1.93956 1.98889 2.01361 2.06444 Alpha virt. eigenvalues -- 2.08260 2.11696 2.11747 2.12762 2.16497 Alpha virt. eigenvalues -- 2.21687 2.23200 2.24922 2.26775 2.26878 Alpha virt. eigenvalues -- 2.30443 2.32073 2.34759 2.35761 2.38467 Alpha virt. eigenvalues -- 2.39454 2.39662 2.41931 2.42290 2.47132 Alpha virt. eigenvalues -- 2.48559 2.50034 2.57821 2.58861 2.64512 Alpha virt. eigenvalues -- 2.67396 2.67777 2.69845 2.71863 2.72949 Alpha virt. eigenvalues -- 2.75162 2.79362 2.82433 2.83024 2.84798 Alpha virt. eigenvalues -- 2.86239 2.89537 2.92555 2.97712 3.02871 Alpha virt. eigenvalues -- 3.06164 3.09658 3.18830 3.19154 3.19251 Alpha virt. eigenvalues -- 3.26378 3.28087 3.29737 3.29950 3.32194 Alpha virt. eigenvalues -- 3.33270 3.37530 3.40086 3.41024 3.42110 Alpha virt. eigenvalues -- 3.46281 3.46741 3.48549 3.48919 3.49156 Alpha virt. eigenvalues -- 3.51794 3.55065 3.56399 3.59900 3.61415 Alpha virt. eigenvalues -- 3.62035 3.65107 3.65978 3.67500 3.67506 Alpha virt. eigenvalues -- 3.72079 3.75390 3.75400 3.76506 3.82134 Alpha virt. eigenvalues -- 3.88934 3.89846 3.93526 3.97855 3.98320 Alpha virt. eigenvalues -- 4.14504 4.14743 4.22553 4.24746 4.27125 Alpha virt. eigenvalues -- 4.27272 4.37429 4.38718 4.39297 4.51155 Alpha virt. eigenvalues -- 4.56703 4.57834 4.77302 23.74488 23.84418 Alpha virt. eigenvalues -- 23.90860 23.92887 23.98283 24.07682 24.09800 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.984555 0.067464 0.250672 -0.146668 0.167809 -0.273551 2 C 0.067464 4.853855 0.067464 0.142340 -0.120907 0.142340 3 C 0.250672 0.067464 5.984555 -0.273551 0.167809 -0.146668 4 C -0.146668 0.142340 -0.273551 5.592474 0.055548 -0.027594 5 C 0.167809 -0.120907 0.167809 0.055548 5.089357 0.055548 6 C -0.273551 0.142340 -0.146668 -0.027594 0.055548 5.592474 7 H -0.014249 0.005072 -0.002577 0.013079 -0.042296 0.414389 8 H -0.083750 0.014862 -0.003655 -0.007135 -0.051653 0.477247 9 H -0.026527 0.020831 -0.026527 -0.042252 0.449341 -0.042252 10 C -0.169948 0.062971 -0.169948 0.088771 0.012438 0.088771 11 H -0.000851 -0.001418 0.004155 -0.022645 -0.038651 0.026871 12 H 0.004155 -0.001418 -0.000851 0.026871 -0.038651 -0.022645 13 H -0.003352 0.001444 -0.003352 -0.029137 0.007247 -0.029137 14 H -0.003655 0.014862 -0.083750 0.477247 -0.051653 -0.007135 15 H -0.002577 0.005072 -0.014249 0.414389 -0.042296 0.013079 16 H -0.005733 -0.053570 0.431791 -0.053069 -0.007097 0.011688 17 H -0.002779 -0.020984 0.382615 -0.028348 0.011508 -0.001345 18 H -0.035017 0.397340 -0.035017 0.010540 -0.001496 0.010540 19 H 0.431791 -0.053570 -0.005733 0.011688 -0.007097 -0.053069 20 H 0.382615 -0.020984 -0.002779 -0.001345 0.011508 -0.028348 7 8 9 10 11 12 1 C -0.014249 -0.083750 -0.026527 -0.169948 -0.000851 0.004155 2 C 0.005072 0.014862 0.020831 0.062971 -0.001418 -0.001418 3 C -0.002577 -0.003655 -0.026527 -0.169948 0.004155 -0.000851 4 C 0.013079 -0.007135 -0.042252 0.088771 -0.022645 0.026871 5 C -0.042296 -0.051653 0.449341 0.012438 -0.038651 -0.038651 6 C 0.414389 0.477247 -0.042252 0.088771 0.026871 -0.022645 7 H 0.549371 -0.033882 -0.007497 -0.010520 -0.000155 0.004073 8 H -0.033882 0.535230 0.006549 0.000195 -0.000264 -0.000269 9 H -0.007497 0.006549 0.590831 -0.013821 -0.006979 -0.006979 10 C -0.010520 0.000195 -0.013821 5.478776 0.407591 0.407591 11 H -0.000155 -0.000264 -0.006979 0.407591 0.552297 -0.024397 12 H 0.004073 -0.000269 -0.006979 0.407591 -0.024397 0.552297 13 H -0.000402 0.003407 0.007097 0.427576 -0.031128 -0.031128 14 H -0.000053 0.001060 0.006549 0.000195 -0.000269 -0.000264 15 H -0.000266 -0.000053 -0.007497 -0.010520 0.004073 -0.000155 16 H 0.000097 -0.000243 0.000554 -0.001930 0.000000 0.000005 17 H 0.000068 0.000110 -0.000009 0.001519 -0.000019 0.000011 18 H -0.000168 -0.000242 -0.000214 0.000739 -0.000002 -0.000002 19 H -0.009069 0.005225 0.000554 -0.001930 0.000005 0.000000 20 H -0.001419 -0.005007 -0.000009 0.001519 0.000011 -0.000019 13 14 15 16 17 18 1 C -0.003352 -0.003655 -0.002577 -0.005733 -0.002779 -0.035017 2 C 0.001444 0.014862 0.005072 -0.053570 -0.020984 0.397340 3 C -0.003352 -0.083750 -0.014249 0.431791 0.382615 -0.035017 4 C -0.029137 0.477247 0.414389 -0.053069 -0.028348 0.010540 5 C 0.007247 -0.051653 -0.042296 -0.007097 0.011508 -0.001496 6 C -0.029137 -0.007135 0.013079 0.011688 -0.001345 0.010540 7 H -0.000402 -0.000053 -0.000266 0.000097 0.000068 -0.000168 8 H 0.003407 0.001060 -0.000053 -0.000243 0.000110 -0.000242 9 H 0.007097 0.006549 -0.007497 0.000554 -0.000009 -0.000214 10 C 0.427576 0.000195 -0.010520 -0.001930 0.001519 0.000739 11 H -0.031128 -0.000269 0.004073 0.000000 -0.000019 -0.000002 12 H -0.031128 -0.000264 -0.000155 0.000005 0.000011 -0.000002 13 H 0.541408 0.003407 -0.000402 -0.000008 0.000014 -0.000004 14 H 0.003407 0.535230 -0.033882 0.005225 -0.005007 -0.000242 15 H -0.000402 -0.033882 0.549371 -0.009069 -0.001419 -0.000168 16 H -0.000008 0.005225 -0.009069 0.446850 -0.014041 -0.000955 17 H 0.000014 -0.005007 -0.001419 -0.014041 0.470497 -0.004334 18 H -0.000004 -0.000242 -0.000168 -0.000955 -0.004334 0.455119 19 H -0.000008 -0.000243 0.000097 -0.002763 0.000240 -0.000955 20 H 0.000014 0.000110 0.000068 0.000240 -0.000339 -0.004334 19 20 1 C 0.431791 0.382615 2 C -0.053570 -0.020984 3 C -0.005733 -0.002779 4 C 0.011688 -0.001345 5 C -0.007097 0.011508 6 C -0.053069 -0.028348 7 H -0.009069 -0.001419 8 H 0.005225 -0.005007 9 H 0.000554 -0.000009 10 C -0.001930 0.001519 11 H 0.000005 0.000011 12 H 0.000000 -0.000019 13 H -0.000008 0.000014 14 H -0.000243 0.000110 15 H 0.000097 0.000068 16 H -0.002763 0.000240 17 H 0.000240 -0.000339 18 H -0.000955 -0.004334 19 H 0.446850 -0.014041 20 H -0.014041 0.470497 Mulliken charges: 1 1 C -0.520403 2 C 0.476935 3 C -0.520403 4 C -0.201201 5 C 0.373685 6 C -0.201201 7 H 0.136405 8 H 0.142271 9 H 0.098259 10 C -0.600037 11 H 0.131776 12 H 0.131776 13 H 0.136447 14 H 0.142271 15 H 0.136405 16 H 0.252028 17 H 0.212044 18 H 0.208870 19 H 0.252028 20 H 0.212044 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056330 2 C 0.685805 3 C -0.056330 4 C 0.077475 5 C 0.471944 6 C 0.077475 10 C -0.200038 APT charges: 1 1 C -0.303345 2 C 0.760289 3 C -0.303345 4 C 0.096131 5 C 0.134467 6 C 0.096131 7 H -0.009712 8 H -0.013662 9 H -0.065541 10 C 0.095784 11 H -0.026853 12 H -0.026853 13 H -0.025328 14 H -0.013662 15 H -0.009712 16 H 0.150399 17 H 0.119411 18 H 0.075593 19 H 0.150399 20 H 0.119411 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.033535 2 C 0.835882 3 C -0.033535 4 C 0.072756 5 C 0.068925 6 C 0.072756 10 C 0.016751 Electronic spatial extent (au): = 810.2652 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5019 Y= -6.8187 Z= -0.0000 Tot= 6.8371 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2607 YY= -27.1167 ZZ= -34.2469 XY= -1.5064 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3859 YY= 6.7581 ZZ= -0.3721 XY= -1.5064 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6854 YYY= -42.9660 ZZZ= -0.0000 XYY= 3.4037 XXY= -5.5294 XXZ= -0.0000 XZZ= 0.0080 YZZ= -12.9979 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.7531 YYYY= -555.5122 ZZZZ= -317.1103 XXXY= 47.5764 XXXZ= 0.0000 YYYX= 34.8091 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -114.4240 XXZZ= -67.2223 YYZZ= -141.9027 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 9.7998 N-N= 3.181633692331D+02 E-N=-1.260680974772D+03 KE= 2.730298770722D+02 Symmetry A' KE= 1.892082649308D+02 Symmetry A" KE= 8.382161214137D+01 Exact polarizability: 83.528 -2.115 104.346 -0.000 0.000 110.748 Approx polarizability: 98.358 -0.549 105.294 -0.000 -0.000 122.609 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -45.4929 -24.4260 -0.0006 -0.0006 -0.0005 10.3224 Low frequencies --- 129.5101 150.3623 214.2294 Diagonal vibrational polarizability: 9.4432453 2.2200886 18.9499750 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 -- 128.5176 150.2455 214.2110 Red. masses -- 2.1861 1.4989 1.4010 Frc consts -- 0.0213 0.0199 0.0379 IR Inten -- 0.1077 1.1112 11.7805 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.10 -0.00 -0.01 0.06 -0.00 0.01 2 6 0.21 0.01 -0.00 -0.00 -0.00 -0.02 -0.07 -0.00 -0.00 3 6 -0.02 -0.02 0.01 -0.10 0.00 -0.01 0.06 -0.00 -0.01 4 6 -0.13 -0.02 -0.02 0.10 -0.00 0.03 -0.08 -0.00 -0.01 5 6 -0.06 0.03 -0.00 0.00 -0.00 -0.03 -0.05 0.00 0.00 6 6 -0.13 -0.02 0.02 -0.10 0.00 0.03 -0.08 -0.00 0.01 7 1 -0.21 -0.07 -0.01 -0.26 -0.09 -0.02 -0.15 -0.05 -0.01 8 1 -0.15 0.03 0.12 -0.16 0.14 0.18 -0.11 0.09 0.07 9 1 -0.10 0.16 -0.00 0.00 -0.00 -0.13 -0.07 0.07 -0.00 10 6 0.15 0.02 -0.00 -0.00 -0.00 -0.02 0.09 0.00 -0.00 11 1 0.21 0.10 -0.00 0.09 0.00 -0.07 0.13 0.06 -0.00 12 1 0.21 0.10 0.00 -0.09 -0.00 -0.07 0.13 0.06 0.00 13 1 0.21 -0.13 -0.00 -0.00 0.00 0.09 0.13 -0.11 0.00 14 1 -0.15 0.03 -0.12 0.16 -0.14 0.18 -0.11 0.09 -0.07 15 1 -0.21 -0.07 0.01 0.26 0.09 -0.02 -0.15 -0.05 0.01 16 1 -0.10 -0.08 0.28 -0.27 0.16 0.23 0.26 -0.14 -0.34 17 1 -0.17 0.03 -0.15 -0.34 -0.09 -0.16 0.35 0.09 0.20 18 1 0.48 0.03 -0.00 -0.00 -0.00 -0.02 -0.17 -0.01 -0.00 19 1 -0.10 -0.08 -0.28 0.27 -0.16 0.23 0.26 -0.14 0.34 20 1 -0.17 0.03 0.15 0.34 0.09 -0.16 0.35 0.09 -0.20 4 5 6 A" A" A" Frequencies -- 232.1389 306.7338 346.0258 Red. masses -- 1.0429 2.2420 1.6048 Frc consts -- 0.0331 0.1243 0.1132 IR Inten -- 0.0044 0.0555 15.5968 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.03 0.05 0.03 -0.13 -0.07 0.04 2 6 0.00 0.00 0.01 -0.00 -0.00 0.06 0.00 -0.00 -0.01 3 6 -0.00 -0.01 0.00 0.03 -0.05 0.03 0.13 0.07 0.04 4 6 -0.03 -0.00 -0.02 0.03 -0.03 -0.12 -0.02 0.05 -0.02 5 6 0.00 0.00 -0.00 -0.00 0.00 -0.14 0.00 0.00 0.01 6 6 0.03 0.00 -0.02 -0.03 0.03 -0.12 0.02 -0.05 -0.02 7 1 0.07 0.03 -0.00 -0.03 0.13 -0.16 0.14 0.05 0.01 8 1 0.04 -0.02 -0.07 -0.03 0.04 -0.15 0.06 -0.16 -0.12 9 1 0.00 0.00 0.00 -0.00 0.00 -0.18 -0.00 0.00 0.02 10 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 -0.05 11 1 0.49 0.01 -0.25 -0.10 0.30 0.41 -0.01 -0.06 -0.07 12 1 -0.49 -0.01 -0.25 0.10 -0.30 0.41 0.01 0.06 -0.07 13 1 0.00 0.00 0.60 0.00 -0.00 0.24 -0.00 0.00 -0.09 14 1 -0.04 0.02 -0.07 0.03 -0.04 -0.15 -0.06 0.16 -0.12 15 1 -0.07 -0.03 -0.00 0.03 -0.13 -0.16 -0.14 -0.05 0.01 16 1 0.00 -0.02 0.01 -0.04 -0.05 0.17 -0.11 0.09 0.49 17 1 0.00 -0.00 0.01 -0.08 -0.14 -0.01 -0.25 -0.01 -0.25 18 1 0.00 0.00 0.01 -0.00 -0.00 0.10 -0.00 -0.00 -0.09 19 1 -0.00 0.02 0.01 0.04 0.05 0.17 0.11 -0.09 0.49 20 1 -0.00 0.00 0.01 0.08 0.14 -0.01 0.25 0.01 -0.25 7 8 9 A' A' A" Frequencies -- 410.3559 445.3059 531.1525 Red. masses -- 1.8906 3.5421 4.0435 Frc consts -- 0.1876 0.4138 0.6721 IR Inten -- 1.9073 3.9543 3.4820 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.01 -0.11 -0.06 -0.13 0.18 -0.17 2 6 -0.02 0.06 0.00 0.03 -0.20 0.00 0.00 -0.00 -0.12 3 6 -0.01 0.00 -0.04 0.01 -0.11 0.06 0.13 -0.18 -0.17 4 6 -0.02 -0.00 -0.13 -0.01 -0.05 0.03 -0.02 -0.17 0.11 5 6 0.19 -0.02 -0.00 0.07 0.21 -0.00 -0.00 0.00 0.13 6 6 -0.02 -0.00 0.13 -0.01 -0.05 -0.03 0.02 0.17 0.11 7 1 -0.34 -0.07 -0.02 -0.04 -0.17 0.00 0.01 0.08 0.14 8 1 -0.05 0.05 0.50 0.00 -0.10 0.09 0.02 0.16 0.12 9 1 0.20 -0.06 -0.00 0.05 0.28 -0.00 -0.00 0.00 0.25 10 6 -0.03 -0.02 0.00 -0.08 0.31 0.00 0.00 0.00 0.05 11 1 -0.11 -0.12 0.00 -0.19 0.20 0.01 0.01 0.02 0.06 12 1 -0.11 -0.12 -0.00 -0.19 0.20 -0.01 -0.01 -0.02 0.06 13 1 -0.10 0.19 -0.00 -0.16 0.54 0.00 -0.00 0.00 0.08 14 1 -0.05 0.05 -0.50 0.00 -0.10 -0.09 -0.02 -0.16 0.12 15 1 -0.34 -0.07 0.02 -0.04 -0.17 -0.00 -0.01 -0.08 0.14 16 1 -0.02 -0.01 0.01 0.07 -0.16 -0.04 -0.03 -0.20 0.18 17 1 -0.03 -0.07 -0.01 0.08 -0.01 0.06 -0.09 -0.14 -0.39 18 1 -0.06 0.06 0.00 0.05 -0.20 -0.00 -0.00 -0.00 0.14 19 1 -0.02 -0.01 -0.01 0.07 -0.16 0.04 0.03 0.20 0.18 20 1 -0.03 -0.07 0.01 0.08 -0.01 -0.06 0.09 0.14 -0.39 10 11 12 A' A' A" Frequencies -- 624.3458 741.7977 834.5125 Red. masses -- 1.5419 3.0144 1.4417 Frc consts -- 0.3541 0.9773 0.5916 IR Inten -- 21.4785 1.2029 19.7164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.08 -0.08 0.07 -0.15 -0.01 -0.06 0.04 2 6 0.05 0.09 0.00 0.02 -0.11 -0.00 -0.00 -0.00 -0.04 3 6 -0.10 -0.02 -0.08 -0.08 0.07 0.15 0.01 0.06 0.04 4 6 -0.00 -0.03 -0.02 -0.03 0.04 0.16 -0.10 -0.04 0.00 5 6 0.04 0.00 0.00 0.16 0.00 -0.00 -0.00 0.00 -0.07 6 6 -0.00 -0.03 0.02 -0.03 0.04 -0.16 0.10 0.04 0.00 7 1 0.17 0.15 0.04 -0.21 -0.02 -0.24 -0.30 -0.05 -0.18 8 1 0.08 -0.23 -0.11 -0.03 0.02 0.09 0.01 0.21 0.35 9 1 0.03 0.03 0.00 0.16 -0.02 0.00 -0.00 -0.00 0.16 10 6 -0.00 0.02 -0.00 0.03 -0.14 -0.00 -0.00 -0.00 -0.02 11 1 -0.04 -0.02 0.00 -0.07 -0.25 0.00 0.01 0.15 0.04 12 1 -0.04 -0.02 -0.00 -0.07 -0.25 -0.00 -0.01 -0.15 0.04 13 1 -0.03 0.10 -0.00 -0.04 0.05 0.00 0.00 -0.00 0.07 14 1 0.08 -0.23 0.11 -0.03 0.02 -0.09 -0.01 -0.21 0.35 15 1 0.17 0.15 -0.04 -0.21 -0.02 0.24 0.30 0.05 -0.18 16 1 0.06 -0.17 -0.29 0.05 0.04 -0.12 0.08 -0.25 0.13 17 1 0.19 0.07 0.13 0.09 0.30 0.17 0.03 0.19 -0.03 18 1 0.57 0.14 0.00 0.36 -0.07 -0.00 0.00 -0.00 -0.22 19 1 0.06 -0.17 0.29 0.05 0.04 0.12 -0.08 0.25 0.13 20 1 0.19 0.07 -0.13 0.09 0.30 -0.17 -0.03 -0.19 -0.03 13 14 15 A' A" A' Frequencies -- 844.9061 896.1415 898.9335 Red. masses -- 2.3485 1.8666 1.8605 Frc consts -- 0.9878 0.8832 0.8858 IR Inten -- 0.3034 27.7457 2.8695 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.08 -0.02 0.07 -0.04 0.03 -0.02 0.15 2 6 0.00 0.23 -0.00 -0.00 -0.00 0.08 0.03 -0.04 0.00 3 6 0.02 0.05 0.08 0.02 -0.07 -0.04 0.03 -0.02 -0.15 4 6 -0.04 -0.14 0.05 -0.03 0.12 -0.10 -0.06 0.01 0.08 5 6 0.04 -0.00 -0.00 -0.00 -0.00 0.08 0.06 0.00 0.00 6 6 -0.04 -0.14 -0.05 0.03 -0.12 -0.10 -0.06 0.01 -0.08 7 1 0.09 -0.13 0.02 -0.23 -0.28 -0.18 -0.03 0.20 -0.13 8 1 -0.01 -0.23 -0.11 -0.02 -0.03 0.25 -0.07 0.04 -0.17 9 1 -0.02 0.18 0.00 0.00 -0.00 0.24 -0.02 0.27 0.00 10 6 0.03 0.02 -0.00 -0.00 0.00 0.06 0.06 -0.03 0.00 11 1 -0.11 -0.11 0.02 0.02 -0.32 -0.11 -0.16 -0.24 0.03 12 1 -0.11 -0.11 -0.02 -0.02 0.32 -0.11 -0.16 -0.24 -0.03 13 1 -0.07 0.28 0.00 0.00 -0.00 -0.13 -0.09 0.38 -0.00 14 1 -0.01 -0.23 0.11 0.02 0.03 0.25 -0.07 0.04 0.17 15 1 0.09 -0.13 -0.02 0.23 0.28 -0.18 -0.03 0.20 0.13 16 1 0.07 -0.25 0.27 -0.01 -0.13 0.09 -0.03 0.02 -0.03 17 1 0.02 0.02 0.11 0.01 -0.17 0.02 -0.04 0.11 -0.30 18 1 -0.43 0.20 -0.00 0.00 0.00 0.26 -0.35 -0.08 0.00 19 1 0.07 -0.25 -0.27 0.01 0.13 0.09 -0.03 0.02 0.03 20 1 0.02 0.02 -0.11 -0.01 0.17 0.02 -0.04 0.11 0.30 16 17 18 A' A" A' Frequencies -- 948.3469 973.5783 978.3768 Red. masses -- 1.8567 1.5944 1.3756 Frc consts -- 0.9838 0.8904 0.7758 IR Inten -- 10.6752 79.6555 9.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 -0.01 0.04 -0.04 0.05 -0.02 -0.04 2 6 -0.08 0.09 -0.00 -0.00 0.00 0.08 -0.08 0.00 -0.00 3 6 0.04 -0.01 -0.05 0.01 -0.04 -0.04 0.05 -0.02 0.04 4 6 0.02 -0.08 0.11 -0.05 0.07 0.05 -0.02 0.02 -0.05 5 6 -0.01 -0.08 -0.00 0.00 -0.00 -0.09 -0.04 0.05 -0.00 6 6 0.02 -0.08 -0.11 0.05 -0.07 0.05 -0.02 0.02 0.05 7 1 -0.22 -0.16 -0.22 0.02 -0.12 0.05 0.10 -0.03 0.13 8 1 -0.06 0.12 0.08 0.10 -0.22 0.20 -0.03 0.08 -0.11 9 1 -0.00 -0.11 0.00 0.00 -0.00 0.06 -0.13 0.38 0.00 10 6 -0.00 0.10 0.00 -0.00 0.00 -0.10 0.06 -0.07 0.00 11 1 0.02 0.13 -0.00 -0.02 0.44 0.12 -0.16 -0.27 0.03 12 1 0.02 0.13 0.00 0.02 -0.44 0.12 -0.16 -0.27 -0.03 13 1 0.01 0.05 -0.00 0.00 -0.00 0.18 -0.07 0.31 -0.00 14 1 -0.06 0.12 -0.08 -0.10 0.22 0.20 -0.03 0.08 0.11 15 1 -0.22 -0.16 0.22 -0.02 0.12 0.05 0.10 -0.03 -0.13 16 1 -0.10 0.38 -0.10 -0.08 0.23 -0.05 -0.04 0.18 0.02 17 1 -0.01 -0.14 -0.00 0.01 -0.02 -0.05 -0.02 -0.25 0.13 18 1 0.45 0.15 -0.00 0.00 0.00 0.37 0.42 0.05 -0.00 19 1 -0.10 0.38 0.10 0.08 -0.23 -0.05 -0.04 0.18 -0.02 20 1 -0.01 -0.14 0.00 -0.01 0.02 -0.05 -0.02 -0.25 -0.13 19 20 21 A" A' A" Frequencies -- 1034.0448 1041.5157 1094.0219 Red. masses -- 1.2024 1.5925 1.2284 Frc consts -- 0.7575 1.0178 0.8663 IR Inten -- 10.2050 1.5402 67.2541 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 0.10 0.01 0.01 -0.01 -0.04 2 6 0.00 -0.00 0.01 0.03 -0.07 0.00 0.00 -0.00 0.08 3 6 0.02 0.03 0.00 -0.01 0.10 -0.01 -0.01 0.01 -0.04 4 6 -0.02 -0.07 -0.04 0.00 -0.09 -0.06 -0.02 -0.01 0.02 5 6 0.00 0.00 0.02 -0.03 0.00 -0.00 0.00 -0.00 -0.07 6 6 0.02 0.07 -0.04 0.00 -0.09 0.06 0.02 0.01 0.02 7 1 -0.12 0.23 -0.17 0.12 -0.26 0.20 -0.02 0.08 -0.03 8 1 0.06 -0.08 0.14 0.01 -0.10 0.04 -0.00 0.07 -0.04 9 1 0.00 -0.00 0.37 -0.06 0.09 0.00 0.00 -0.00 -0.22 10 6 -0.00 -0.00 0.03 0.02 0.00 -0.00 0.00 0.00 0.06 11 1 0.01 -0.09 -0.02 -0.04 -0.04 0.01 0.02 -0.23 -0.06 12 1 -0.01 0.09 -0.02 -0.04 -0.04 -0.01 -0.02 0.23 -0.06 13 1 0.00 -0.00 -0.03 -0.02 0.10 0.00 -0.00 0.00 -0.12 14 1 -0.06 0.08 0.14 0.01 -0.10 -0.04 0.00 -0.07 -0.04 15 1 0.12 -0.23 -0.17 0.12 -0.26 -0.20 0.02 -0.08 -0.03 16 1 -0.08 0.49 -0.17 -0.02 0.33 -0.21 -0.04 0.08 0.03 17 1 -0.02 -0.08 0.03 -0.02 0.36 -0.19 0.09 0.48 -0.22 18 1 -0.00 -0.00 -0.00 -0.01 -0.08 -0.00 0.00 -0.00 0.42 19 1 0.08 -0.49 -0.17 -0.02 0.33 0.21 0.04 -0.08 0.03 20 1 0.02 0.08 0.03 -0.02 0.36 0.19 -0.09 -0.48 -0.22 22 23 24 A' A' A" Frequencies -- 1102.4781 1138.5089 1179.0963 Red. masses -- 2.9576 2.1412 1.8985 Frc consts -- 2.1180 1.6352 1.5551 IR Inten -- 0.5612 2.3845 101.1750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.07 0.11 0.02 0.00 0.00 -0.06 -0.04 2 6 0.02 0.08 0.00 -0.12 -0.03 0.00 0.00 0.00 0.10 3 6 -0.02 -0.05 -0.07 0.11 0.02 -0.00 -0.00 0.06 -0.04 4 6 0.07 -0.03 0.07 -0.11 -0.02 -0.00 0.05 -0.04 -0.09 5 6 -0.05 0.31 -0.00 0.15 0.08 0.00 -0.00 -0.00 0.17 6 6 0.07 -0.03 -0.07 -0.11 -0.02 0.00 -0.05 0.04 -0.09 7 1 -0.07 -0.32 -0.03 0.14 0.19 0.06 0.01 -0.21 0.05 8 1 0.04 -0.00 0.26 0.01 -0.33 -0.12 -0.12 0.26 -0.19 9 1 -0.07 0.40 -0.00 0.18 -0.07 0.00 -0.00 0.00 0.35 10 6 -0.08 -0.17 0.00 -0.10 -0.03 -0.00 0.00 0.00 -0.09 11 1 0.07 -0.08 -0.04 0.16 0.14 -0.06 -0.05 0.29 0.08 12 1 0.07 -0.08 0.04 0.16 0.14 0.06 0.05 -0.29 0.08 13 1 0.04 -0.49 -0.00 0.06 -0.44 0.00 0.00 0.00 0.19 14 1 0.04 -0.00 -0.26 0.01 -0.33 0.12 0.12 -0.26 -0.19 15 1 -0.07 -0.32 0.03 0.14 0.19 -0.06 -0.01 0.21 0.05 16 1 -0.03 -0.01 -0.06 -0.00 0.10 0.13 -0.05 0.04 0.13 17 1 0.03 0.01 -0.06 -0.03 0.04 -0.13 0.14 0.24 0.00 18 1 -0.11 0.07 0.00 0.32 0.02 0.00 -0.00 -0.00 0.18 19 1 -0.03 -0.01 0.06 -0.00 0.10 -0.13 0.05 -0.04 0.13 20 1 0.03 0.01 0.06 -0.03 0.04 0.13 -0.14 -0.24 0.00 25 26 27 A" A' A" Frequencies -- 1224.6326 1247.1617 1269.7915 Red. masses -- 1.2095 1.4205 1.1630 Frc consts -- 1.0687 1.3018 1.1048 IR Inten -- 32.5613 1.0560 222.1923 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 -0.03 -0.02 -0.03 0.03 0.00 -0.06 2 6 0.00 -0.00 -0.03 0.14 0.02 -0.00 0.00 0.00 0.01 3 6 -0.04 -0.02 0.02 -0.03 -0.02 0.03 -0.03 -0.00 -0.06 4 6 0.06 0.04 -0.00 -0.05 -0.02 -0.01 0.03 -0.02 0.01 5 6 -0.00 -0.00 0.05 0.07 0.01 -0.00 0.00 0.00 -0.04 6 6 -0.06 -0.04 -0.00 -0.05 -0.02 0.01 -0.03 0.02 0.01 7 1 -0.06 0.37 -0.17 0.03 0.08 0.02 0.02 0.07 0.01 8 1 0.02 -0.28 0.01 -0.06 0.03 -0.15 0.06 -0.26 0.07 9 1 -0.00 0.00 0.36 0.05 0.09 -0.00 0.00 -0.00 0.16 10 6 -0.00 0.00 -0.03 -0.04 -0.00 0.00 0.00 0.00 0.02 11 1 -0.02 0.09 0.02 0.07 0.05 -0.03 0.01 -0.04 -0.01 12 1 0.02 -0.09 0.02 0.07 0.05 0.03 -0.01 0.04 -0.01 13 1 0.00 0.00 0.07 0.01 -0.13 -0.00 0.00 -0.00 -0.04 14 1 -0.02 0.28 0.01 -0.06 0.03 0.15 -0.06 0.26 0.07 15 1 0.06 -0.37 -0.17 0.03 0.08 -0.02 -0.02 -0.07 0.01 16 1 0.09 -0.27 -0.06 -0.07 0.41 -0.23 -0.18 -0.03 0.38 17 1 -0.10 0.17 -0.17 0.04 -0.27 0.23 0.33 0.06 0.27 18 1 -0.00 -0.00 0.16 -0.39 -0.03 0.00 -0.00 0.00 -0.26 19 1 -0.09 0.27 -0.06 -0.07 0.41 0.23 0.18 0.03 0.38 20 1 0.10 -0.17 -0.17 0.04 -0.27 -0.23 -0.33 -0.06 0.27 28 29 30 A' A' A" Frequencies -- 1298.6942 1306.8149 1321.6927 Red. masses -- 1.1323 1.1198 1.3625 Frc consts -- 1.1252 1.1267 1.4024 IR Inten -- 6.3024 10.0685 3.4276 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 -0.02 -0.02 0.05 -0.01 0.03 -0.01 2 6 -0.01 0.04 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.06 3 6 -0.01 -0.02 0.02 -0.02 -0.02 -0.05 0.01 -0.03 -0.01 4 6 -0.02 0.01 0.01 -0.01 0.02 0.01 -0.04 0.09 0.05 5 6 0.08 0.01 -0.00 0.05 -0.01 0.00 0.00 -0.00 0.06 6 6 -0.02 0.01 -0.01 -0.01 0.02 -0.01 0.04 -0.09 0.05 7 1 0.10 -0.28 0.17 0.10 -0.24 0.16 -0.15 0.35 -0.24 8 1 -0.11 0.33 -0.22 -0.06 0.18 -0.10 -0.09 0.33 -0.21 9 1 0.13 -0.15 0.00 0.08 -0.10 -0.00 -0.00 0.00 -0.17 10 6 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 11 1 0.05 0.01 -0.03 0.03 0.00 -0.02 -0.03 0.07 0.02 12 1 0.05 0.01 0.03 0.03 0.00 0.02 0.03 -0.07 0.02 13 1 0.00 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.07 14 1 -0.11 0.33 0.22 -0.06 0.18 0.10 0.09 -0.33 -0.21 15 1 0.10 -0.28 -0.17 0.10 -0.24 -0.16 0.15 -0.35 -0.24 16 1 0.13 -0.16 -0.21 -0.20 0.07 0.33 -0.10 0.12 0.12 17 1 -0.23 -0.02 -0.21 0.34 0.18 0.19 0.16 -0.05 0.15 18 1 0.06 0.06 -0.00 -0.01 -0.02 0.00 0.00 0.00 0.07 19 1 0.13 -0.16 0.21 -0.20 0.07 -0.33 0.10 -0.12 0.12 20 1 -0.23 -0.02 0.21 0.34 0.18 -0.19 -0.16 0.05 0.15 31 32 33 A' A" A" Frequencies -- 1331.8204 1373.9948 1381.9118 Red. masses -- 1.3018 1.4136 1.4123 Frc consts -- 1.3604 1.5723 1.5890 IR Inten -- 1.9428 11.0739 4.8980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.00 -0.01 0.09 0.04 -0.00 -0.09 -0.03 2 6 -0.02 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 3 6 -0.02 0.03 0.00 0.01 -0.09 0.04 0.00 0.09 -0.03 4 6 0.04 -0.05 -0.03 0.02 0.05 0.02 0.01 0.00 0.04 5 6 0.05 -0.06 -0.00 0.00 -0.00 -0.09 -0.00 0.00 -0.11 6 6 0.04 -0.05 0.03 -0.02 -0.05 0.02 -0.01 -0.00 0.04 7 1 -0.08 0.15 -0.12 0.02 -0.13 0.07 0.01 -0.01 0.06 8 1 -0.06 0.28 -0.14 -0.08 0.17 -0.20 -0.05 0.14 -0.16 9 1 -0.17 0.71 0.00 -0.00 0.00 0.62 0.00 -0.00 0.55 10 6 -0.07 -0.01 0.00 -0.00 0.00 0.02 0.00 -0.00 0.04 11 1 0.11 0.14 -0.04 0.05 -0.01 -0.02 0.07 -0.04 -0.03 12 1 0.11 0.14 0.04 -0.05 0.01 -0.02 -0.07 0.04 -0.03 13 1 -0.02 -0.14 -0.00 0.00 -0.00 -0.10 -0.00 0.00 -0.16 14 1 -0.06 0.28 0.14 0.08 -0.17 -0.20 0.05 -0.14 -0.16 15 1 -0.08 0.15 0.12 -0.02 0.13 0.07 -0.01 0.01 0.06 16 1 0.01 -0.12 0.08 -0.04 0.14 -0.06 0.06 -0.13 0.04 17 1 0.01 0.06 0.02 0.03 0.20 -0.12 -0.05 -0.26 0.13 18 1 0.09 -0.02 0.00 -0.00 -0.00 -0.45 0.00 0.00 0.55 19 1 0.01 -0.12 -0.08 0.04 -0.14 -0.06 -0.06 0.13 0.04 20 1 0.01 0.06 -0.02 -0.03 -0.20 -0.12 0.05 0.26 0.13 34 35 36 A' A' A' Frequencies -- 1397.3096 1410.4974 1426.1142 Red. masses -- 1.7334 1.3183 1.6556 Frc consts -- 1.9940 1.5453 1.9839 IR Inten -- 0.3051 5.8539 2.5596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.02 0.01 -0.06 -0.03 0.01 -0.12 -0.08 2 6 -0.00 0.05 0.00 -0.01 0.04 -0.00 -0.02 0.08 -0.00 3 6 0.01 -0.06 0.02 0.01 -0.06 0.03 0.01 -0.12 0.08 4 6 -0.01 0.11 0.04 0.00 0.01 -0.01 0.02 -0.02 -0.05 5 6 0.03 -0.16 -0.00 -0.01 0.00 0.00 -0.02 0.03 -0.00 6 6 -0.01 0.11 -0.04 0.00 0.01 0.01 0.02 -0.02 0.05 7 1 0.08 -0.25 0.16 -0.02 0.03 -0.02 -0.09 0.25 -0.12 8 1 0.11 -0.29 0.18 0.02 -0.04 -0.01 -0.01 0.12 -0.10 9 1 -0.19 0.59 0.00 -0.01 0.01 -0.00 0.01 -0.10 0.00 10 6 -0.04 0.05 0.00 0.00 -0.13 -0.00 0.02 0.05 -0.00 11 1 0.04 -0.04 -0.08 0.11 0.49 0.20 -0.11 -0.22 -0.05 12 1 0.04 -0.04 0.08 0.11 0.49 -0.20 -0.11 -0.22 0.05 13 1 0.03 -0.15 0.00 -0.21 0.50 0.00 0.11 -0.23 0.00 14 1 0.11 -0.29 -0.18 0.02 -0.04 0.01 -0.01 0.12 0.10 15 1 0.08 -0.25 -0.16 -0.02 0.03 0.02 -0.09 0.25 0.12 16 1 -0.00 0.06 -0.07 -0.03 0.09 -0.02 -0.07 0.18 -0.02 17 1 -0.01 0.10 -0.10 0.03 0.16 -0.08 0.08 0.42 -0.18 18 1 -0.05 0.05 0.00 -0.03 0.05 -0.00 -0.03 0.10 0.00 19 1 -0.00 0.06 0.07 -0.03 0.09 0.02 -0.07 0.18 0.02 20 1 -0.01 0.10 0.10 0.03 0.16 0.08 0.08 0.42 0.18 37 38 39 A" A" A' Frequencies -- 1475.1461 1489.3636 1490.6990 Red. masses -- 1.4455 1.1008 1.0455 Frc consts -- 1.8533 1.4387 1.3688 IR Inten -- 2.3978 0.0057 9.9574 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.06 -0.00 0.01 0.02 0.00 -0.00 -0.00 2 6 -0.00 0.00 0.15 0.00 -0.00 -0.06 -0.00 0.00 -0.00 3 6 0.00 0.03 -0.06 0.00 -0.01 0.02 0.00 -0.00 0.00 4 6 -0.02 -0.02 0.06 -0.00 -0.01 0.01 0.01 0.00 -0.01 5 6 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.03 0.01 -0.00 6 6 0.02 0.02 0.06 0.00 0.01 0.01 0.01 0.00 0.01 7 1 -0.38 -0.08 -0.15 -0.05 -0.10 0.02 -0.09 -0.01 -0.04 8 1 0.10 -0.16 -0.39 0.02 -0.04 -0.07 0.03 -0.06 -0.06 9 1 -0.00 0.00 -0.03 0.00 0.00 0.08 -0.01 -0.08 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.05 -0.05 0.00 -0.00 11 1 -0.04 -0.03 0.01 -0.37 -0.30 0.05 0.47 -0.20 -0.37 12 1 0.04 0.03 0.01 0.37 0.30 0.05 0.47 -0.20 0.37 13 1 0.00 -0.00 0.06 0.00 -0.00 0.68 -0.16 0.37 0.00 14 1 -0.10 0.16 -0.39 -0.02 0.04 -0.07 0.03 -0.06 0.06 15 1 0.38 0.08 -0.15 0.05 0.10 0.02 -0.09 -0.01 0.04 16 1 0.06 -0.09 -0.08 -0.02 0.03 0.02 -0.00 0.01 0.00 17 1 -0.11 -0.11 -0.08 0.03 0.02 0.03 0.01 0.01 -0.00 18 1 -0.00 0.00 -0.35 0.00 -0.00 0.15 -0.00 0.00 0.00 19 1 -0.06 0.09 -0.08 0.02 -0.03 0.02 -0.00 0.01 -0.00 20 1 0.11 0.11 -0.08 -0.03 -0.02 0.03 0.01 0.01 0.00 40 41 42 A' A" A" Frequencies -- 1496.7914 1500.2671 2860.7162 Red. masses -- 1.0799 1.4233 1.0695 Frc consts -- 1.4254 1.8875 5.1568 IR Inten -- 14.2760 55.6144 139.6890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.07 0.05 0.02 -0.02 2 6 -0.00 0.01 0.00 -0.00 -0.00 0.15 -0.00 -0.00 -0.01 3 6 -0.00 -0.01 0.01 0.01 0.03 -0.07 -0.05 -0.02 -0.02 4 6 -0.02 -0.03 0.04 0.01 0.04 0.00 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.00 -0.00 0.00 -0.03 0.00 0.00 0.00 6 6 -0.02 -0.03 -0.04 -0.01 -0.04 0.00 -0.00 -0.00 0.00 7 1 0.41 0.24 0.11 0.30 0.29 0.06 0.00 -0.00 -0.01 8 1 -0.12 0.23 0.42 -0.11 0.24 0.26 0.02 0.01 -0.00 9 1 -0.01 0.00 0.00 0.00 -0.00 0.09 -0.00 -0.00 -0.00 10 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 0.00 0.00 -0.00 11 1 0.09 -0.02 -0.06 -0.14 -0.12 0.02 0.00 0.00 0.00 12 1 0.09 -0.02 0.06 0.14 0.12 0.02 -0.00 -0.00 0.00 13 1 -0.03 0.08 0.00 -0.00 0.00 0.25 -0.00 -0.00 0.00 14 1 -0.12 0.23 -0.42 0.11 -0.24 0.26 -0.02 -0.01 -0.00 15 1 0.41 0.24 -0.11 -0.30 -0.29 0.06 -0.00 0.00 -0.01 16 1 -0.00 0.01 -0.01 0.06 -0.08 -0.06 0.61 0.24 0.26 17 1 -0.01 0.02 -0.01 -0.09 -0.11 -0.07 -0.02 -0.01 -0.01 18 1 0.00 0.01 -0.00 -0.00 -0.00 -0.34 0.00 0.00 -0.01 19 1 -0.00 0.01 0.01 -0.06 0.08 -0.06 -0.61 -0.24 0.26 20 1 -0.01 0.02 0.01 0.09 0.11 -0.07 0.02 0.01 -0.01 43 44 45 A' A' A" Frequencies -- 2872.0010 2990.5038 3009.5964 Red. masses -- 1.0759 1.0829 1.0763 Frc consts -- 5.2287 5.7058 5.7437 IR Inten -- 39.5399 20.0392 48.8005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.02 -0.00 0.00 -0.00 -0.03 0.02 -0.04 2 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.05 -0.02 -0.02 -0.00 0.00 0.00 0.03 -0.02 -0.04 4 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 5 6 0.00 0.00 0.00 -0.08 -0.02 0.00 -0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 0.00 7 1 -0.00 0.00 0.01 -0.00 0.01 0.01 0.02 -0.01 -0.03 8 1 -0.02 -0.01 -0.00 -0.13 -0.04 -0.00 -0.09 -0.03 -0.00 9 1 -0.01 -0.00 -0.00 0.93 0.27 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.00 0.00 0.00 -0.01 0.01 -0.03 0.00 0.00 0.00 12 1 -0.00 0.00 -0.00 -0.01 0.01 0.03 -0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.09 -0.03 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 0.00 -0.13 -0.04 0.00 0.09 0.03 -0.00 15 1 -0.00 0.00 -0.01 -0.00 0.01 -0.01 -0.02 0.01 -0.03 16 1 0.61 0.24 0.25 -0.00 0.00 0.00 0.02 -0.01 -0.02 17 1 0.00 -0.01 -0.03 0.03 -0.02 -0.03 -0.44 0.28 0.46 18 1 0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 1 0.61 0.24 -0.25 -0.00 0.00 -0.00 -0.02 0.01 -0.02 20 1 0.00 -0.01 0.03 0.03 -0.02 0.03 0.44 -0.28 0.46 46 47 48 A' A' A" Frequencies -- 3013.1452 3021.4699 3034.5061 Red. masses -- 1.0796 1.0358 1.0670 Frc consts -- 5.7750 5.5715 5.7888 IR Inten -- 19.3432 35.7939 8.4698 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.04 0.00 -0.00 0.00 -0.01 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 0.03 -0.02 -0.04 0.00 -0.00 -0.00 0.01 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 0.02 -0.02 5 6 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.02 -0.02 7 1 -0.02 0.01 0.03 0.02 -0.01 -0.03 -0.13 0.08 0.20 8 1 0.06 0.02 0.00 -0.06 -0.02 -0.00 0.62 0.21 0.02 9 1 0.08 0.02 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 10 6 0.00 -0.00 -0.00 -0.01 -0.05 0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.01 -0.24 0.18 -0.42 0.00 0.00 0.00 12 1 -0.00 0.00 0.01 -0.24 0.18 0.42 -0.00 -0.00 0.00 13 1 -0.00 -0.00 0.00 0.64 0.21 0.00 0.00 0.00 -0.00 14 1 0.06 0.02 -0.00 -0.06 -0.02 0.00 -0.62 -0.21 0.02 15 1 -0.02 0.01 -0.03 0.02 -0.01 0.03 0.13 -0.08 0.20 16 1 0.04 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 17 1 -0.44 0.28 0.46 -0.00 0.00 0.00 -0.06 0.04 0.07 18 1 -0.01 -0.05 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.04 0.01 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 20 1 -0.44 0.28 -0.46 -0.00 0.00 -0.00 0.06 -0.04 0.07 49 50 51 A' A' A" Frequencies -- 3042.7352 3081.1506 3088.6430 Red. masses -- 1.0662 1.1011 1.0982 Frc consts -- 5.8156 6.1588 6.1723 IR Inten -- 42.7079 39.9953 7.8142 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 -0.04 -0.02 0.02 0.01 -0.00 0.01 -0.04 0.01 -0.04 5 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 6 6 -0.04 -0.02 -0.02 0.01 -0.00 -0.01 0.04 -0.01 -0.04 7 1 -0.14 0.09 0.23 -0.06 0.05 0.11 -0.29 0.21 0.51 8 1 0.60 0.20 0.03 -0.03 -0.01 -0.00 -0.22 -0.08 -0.02 9 1 0.15 0.04 0.00 0.08 0.03 -0.00 0.00 0.00 -0.00 10 6 0.00 -0.01 0.00 -0.09 0.01 0.00 0.00 -0.00 0.03 11 1 -0.03 0.03 -0.06 0.20 -0.17 0.39 -0.11 0.09 -0.19 12 1 -0.03 0.03 0.06 0.20 -0.17 -0.39 0.11 -0.09 -0.19 13 1 0.03 0.01 -0.00 0.67 0.24 -0.00 -0.00 -0.00 0.01 14 1 0.60 0.20 -0.03 -0.03 -0.01 0.00 0.22 0.08 -0.02 15 1 -0.14 0.09 -0.23 -0.06 0.05 -0.11 0.29 -0.21 0.51 16 1 0.01 0.01 0.01 -0.00 -0.00 -0.00 0.01 0.01 0.01 17 1 0.05 -0.03 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 18 1 -0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.01 20 1 0.05 -0.03 0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 52 53 54 A" A' A' Frequencies -- 3090.0722 3091.5269 3162.8344 Red. masses -- 1.1016 1.0991 1.0917 Frc consts -- 6.1973 6.1889 6.4344 IR Inten -- 60.5339 36.3209 0.3358 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 0.01 -0.09 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.02 0.00 -0.01 0.05 -0.01 0.04 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 6 6 0.02 -0.00 -0.01 0.05 -0.01 -0.04 0.00 0.00 0.00 7 1 -0.10 0.07 0.18 -0.30 0.21 0.52 0.00 -0.00 -0.00 8 1 -0.08 -0.03 -0.01 -0.25 -0.09 -0.02 -0.01 -0.00 -0.00 9 1 0.00 0.00 0.00 -0.11 -0.03 0.00 0.00 0.00 0.00 10 6 -0.00 -0.00 -0.09 0.02 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.31 -0.24 0.53 -0.04 0.04 -0.08 0.00 -0.00 0.00 12 1 -0.31 0.24 0.53 -0.04 0.04 0.08 0.00 -0.00 -0.00 13 1 0.00 0.00 -0.02 -0.12 -0.05 0.00 -0.00 -0.00 -0.00 14 1 0.08 0.03 -0.01 -0.25 -0.09 0.02 -0.01 -0.00 0.00 15 1 0.10 -0.07 0.18 -0.30 0.21 -0.52 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.01 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.03 18 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.09 0.99 -0.00 19 1 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 20 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 0.01 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 97.10173 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 417.829974 799.997229 1127.731210 X -0.171483 0.000000 0.985187 Y 0.985187 -0.000000 0.171483 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20729 0.10827 0.07680 Rotational constants (GHZ): 4.31932 2.25593 1.60033 Zero-point vibrational energy 477889.6 (Joules/Mol) 114.21835 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 184.91 216.17 308.20 334.00 441.32 (Kelvin) 497.85 590.41 640.70 764.21 898.29 1067.28 1200.68 1215.63 1289.35 1293.36 1364.46 1400.76 1407.67 1487.76 1498.51 1574.05 1586.22 1638.06 1696.46 1761.97 1794.39 1826.95 1868.53 1880.22 1901.62 1916.19 1976.87 1988.26 2010.42 2029.39 2051.86 2122.41 2142.86 2144.78 2153.55 2158.55 4115.93 4132.17 4302.67 4330.14 4335.24 4347.22 4365.98 4377.82 4433.09 4443.87 4445.92 4448.02 4550.61 Zero-point correction= 0.182019 (Hartree/Particle) Thermal correction to Energy= 0.189688 Thermal correction to Enthalpy= 0.190632 Thermal correction to Gibbs Free Energy= 0.150809 Sum of electronic and zero-point Energies= -274.254605 Sum of electronic and thermal Energies= -274.246935 Sum of electronic and thermal Enthalpies= -274.245991 Sum of electronic and thermal Free Energies= -274.285815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.031 29.527 83.816 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.630 Rotational 0.889 2.981 27.424 Vibrational 117.254 23.565 16.761 Vibration 1 0.611 1.925 2.968 Vibration 2 0.618 1.902 2.669 Vibration 3 0.644 1.819 2.007 Vibration 4 0.653 1.792 1.862 Vibration 5 0.697 1.661 1.380 Vibration 6 0.724 1.583 1.184 Vibration 7 0.775 1.448 0.925 Vibration 8 0.805 1.371 0.810 Vibration 9 0.886 1.181 0.585 Q Log10(Q) Ln(Q) Total Bot 0.429460D-69 -69.367077 -159.723598 Total V=0 0.226755D+15 14.355556 33.054890 Vib (Bot) 0.519560D-82 -82.284364 -189.466750 Vib (Bot) 1 0.158687D+01 0.200541 0.461763 Vib (Bot) 2 0.134949D+01 0.130169 0.299725 Vib (Bot) 3 0.925620D+00 -0.033567 -0.077292 Vib (Bot) 4 0.847652D+00 -0.071782 -0.165285 Vib (Bot) 5 0.617635D+00 -0.209268 -0.481857 Vib (Bot) 6 0.534565D+00 -0.272000 -0.626302 Vib (Bot) 7 0.431028D+00 -0.365495 -0.841583 Vib (Bot) 8 0.386563D+00 -0.412780 -0.950462 Vib (Bot) 9 0.300774D+00 -0.521759 -1.201395 Vib (V=0) 0.274328D+02 1.438270 3.311738 Vib (V=0) 1 0.216378D+01 0.335212 0.771855 Vib (V=0) 2 0.193914D+01 0.287609 0.662243 Vib (V=0) 3 0.155203D+01 0.190901 0.439565 Vib (V=0) 4 0.148413D+01 0.171472 0.394830 Vib (V=0) 5 0.129465D+01 0.112153 0.258243 Vib (V=0) 6 0.123196D+01 0.090595 0.208603 Vib (V=0) 7 0.116014D+01 0.064510 0.148541 Vib (V=0) 8 0.113201D+01 0.053848 0.123991 Vib (V=0) 9 0.108349D+01 0.034826 0.080191 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.376092D+08 7.575294 17.442760 Rotational 0.219782D+06 5.341992 12.300392 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009572 0.000008864 -0.000010359 2 6 0.000012585 0.000002729 -0.000007502 3 6 0.000004558 0.000008864 0.000013348 4 6 -0.000008863 -0.000012671 0.000006167 5 6 -0.000008022 -0.000002672 0.000004781 6 6 -0.000009641 -0.000012671 0.000004862 7 1 0.000000919 0.000004737 -0.000003662 8 1 0.000003536 -0.000000987 -0.000001584 9 1 0.000000269 0.000005839 -0.000000160 10 6 0.000011307 0.000014588 -0.000006739 11 1 -0.000002409 -0.000000455 0.000001295 12 1 -0.000002285 -0.000000455 0.000001503 13 1 -0.000001062 -0.000003848 0.000000633 14 1 0.000003076 -0.000000987 -0.000002356 15 1 0.000003658 0.000004737 0.000000934 16 1 -0.000000173 -0.000001205 -0.000004915 17 1 -0.000003441 -0.000005993 -0.000005261 18 1 -0.000001673 -0.000001217 0.000000997 19 1 0.000004241 -0.000001205 0.000002490 20 1 0.000002991 -0.000005993 0.000005529 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014588 RMS 0.000006042 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010137 RMS 0.000002736 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 --- 0.00121 0.00130 0.00249 0.00436 0.00660 Eigenvalues --- 0.01465 0.02637 0.02787 0.02822 0.03185 Eigenvalues --- 0.03536 0.03770 0.04033 0.04098 0.04348 Eigenvalues --- 0.04499 0.04518 0.05421 0.06195 0.06754 Eigenvalues --- 0.07041 0.07543 0.07560 0.08321 0.08895 Eigenvalues --- 0.10689 0.11317 0.12149 0.12332 0.14611 Eigenvalues --- 0.15197 0.18002 0.19361 0.20766 0.24623 Eigenvalues --- 0.25019 0.25094 0.28697 0.28936 0.29192 Eigenvalues --- 0.29413 0.31533 0.32038 0.32274 0.32715 Eigenvalues --- 0.32862 0.32988 0.33197 0.33867 0.33893 Eigenvalues --- 0.33956 0.34142 0.35102 0.36184 Angle between quadratic step and forces= 76.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015721 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.32D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 -0.00000 0.00000 0.00000 0.00000 2.71337 R2 2.88813 -0.00001 0.00000 -0.00003 -0.00003 2.88810 R3 2.10922 -0.00000 0.00000 0.00003 0.00003 2.10925 R4 2.07748 -0.00000 0.00000 -0.00004 -0.00004 2.07744 R5 2.71336 -0.00000 0.00000 0.00000 0.00000 2.71337 R6 2.05617 0.00000 0.00000 0.00001 0.00001 2.05618 R7 2.88813 -0.00001 0.00000 -0.00003 -0.00003 2.88810 R8 2.10922 -0.00000 0.00000 0.00003 0.00003 2.10925 R9 2.07748 -0.00000 0.00000 -0.00004 -0.00004 2.07744 R10 2.90260 0.00000 0.00000 0.00001 0.00001 2.90261 R11 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R12 2.06135 0.00000 0.00000 0.00001 0.00001 2.06135 R13 2.90260 0.00000 0.00000 0.00001 0.00001 2.90261 R14 2.07364 -0.00000 0.00000 -0.00001 -0.00001 2.07362 R15 2.88849 0.00001 0.00000 0.00005 0.00005 2.88854 R16 2.06135 0.00000 0.00000 0.00001 0.00001 2.06135 R17 2.06739 -0.00000 0.00000 -0.00000 -0.00000 2.06739 R18 2.06409 -0.00000 0.00000 -0.00001 -0.00001 2.06409 R19 2.06409 -0.00000 0.00000 -0.00001 -0.00001 2.06409 R20 2.06669 -0.00000 0.00000 -0.00002 -0.00002 2.06668 A1 2.04349 -0.00000 0.00000 -0.00004 -0.00004 2.04345 A2 1.75315 -0.00000 0.00000 -0.00017 -0.00017 1.75297 A3 1.90666 -0.00000 0.00000 0.00006 0.00006 1.90672 A4 1.96118 -0.00000 0.00000 -0.00006 -0.00006 1.96112 A5 2.01415 0.00001 0.00000 0.00012 0.00012 2.01427 A6 1.74486 -0.00000 0.00000 0.00007 0.00007 1.74493 A7 2.16739 0.00001 0.00000 0.00004 0.00004 2.16743 A8 2.05636 -0.00000 0.00000 -0.00002 -0.00002 2.05634 A9 2.05636 -0.00000 0.00000 -0.00002 -0.00002 2.05634 A10 2.04349 -0.00000 0.00000 -0.00004 -0.00004 2.04345 A11 1.75315 -0.00000 0.00000 -0.00017 -0.00017 1.75297 A12 1.90666 -0.00000 0.00000 0.00006 0.00006 1.90672 A13 1.96118 -0.00000 0.00000 -0.00006 -0.00006 1.96112 A14 2.01415 0.00001 0.00000 0.00012 0.00012 2.01427 A15 1.74486 -0.00000 0.00000 0.00007 0.00007 1.74493 A16 1.96141 -0.00000 0.00000 -0.00000 -0.00000 1.96141 A17 1.89552 0.00000 0.00000 0.00002 0.00002 1.89554 A18 1.90088 0.00000 0.00000 0.00005 0.00005 1.90093 A19 1.91157 -0.00000 0.00000 -0.00002 -0.00002 1.91154 A20 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A21 1.86221 -0.00000 0.00000 -0.00004 -0.00004 1.86217 A22 1.92014 0.00000 0.00000 0.00004 0.00004 1.92018 A23 1.88502 -0.00000 0.00000 -0.00000 -0.00000 1.88502 A24 1.94279 -0.00000 0.00000 0.00000 0.00000 1.94280 A25 1.88502 -0.00000 0.00000 -0.00000 -0.00000 1.88502 A26 1.94279 -0.00000 0.00000 0.00000 0.00000 1.94280 A27 1.88588 -0.00000 0.00000 -0.00004 -0.00004 1.88584 A28 1.96141 -0.00000 0.00000 -0.00000 -0.00000 1.96141 A29 1.90088 0.00000 0.00000 0.00005 0.00005 1.90093 A30 1.89552 0.00000 0.00000 0.00002 0.00002 1.89554 A31 1.92930 0.00000 0.00000 -0.00000 -0.00000 1.92930 A32 1.91157 -0.00000 0.00000 -0.00002 -0.00002 1.91154 A33 1.86221 -0.00000 0.00000 -0.00004 -0.00004 1.86217 A34 1.93653 -0.00000 0.00000 -0.00003 -0.00003 1.93649 A35 1.93653 -0.00000 0.00000 -0.00003 -0.00003 1.93649 A36 1.93600 -0.00000 0.00000 -0.00000 -0.00000 1.93600 A37 1.88447 0.00000 0.00000 0.00002 0.00002 1.88449 A38 1.88411 0.00000 0.00000 0.00003 0.00003 1.88414 A39 1.88411 0.00000 0.00000 0.00003 0.00003 1.88414 D1 -0.19033 0.00000 0.00000 -0.00029 -0.00029 -0.19062 D2 3.03742 0.00000 0.00000 -0.00021 -0.00021 3.03721 D3 1.93779 -0.00000 0.00000 -0.00051 -0.00051 1.93727 D4 -1.11765 -0.00000 0.00000 -0.00043 -0.00043 -1.11809 D5 -2.52099 -0.00000 0.00000 -0.00049 -0.00049 -2.52148 D6 0.70675 -0.00000 0.00000 -0.00041 -0.00041 0.70634 D7 0.57692 -0.00000 0.00000 0.00010 0.00010 0.57703 D8 2.72076 -0.00000 0.00000 0.00013 0.00013 2.72090 D9 -1.54071 -0.00000 0.00000 0.00012 0.00012 -1.54059 D10 -1.43911 0.00000 0.00000 0.00040 0.00040 -1.43871 D11 0.70473 0.00000 0.00000 0.00043 0.00043 0.70516 D12 2.72644 0.00000 0.00000 0.00042 0.00042 2.72687 D13 2.85877 -0.00000 0.00000 0.00028 0.00028 2.85905 D14 -1.28057 -0.00000 0.00000 0.00031 0.00031 -1.28026 D15 0.74114 -0.00000 0.00000 0.00030 0.00030 0.74144 D16 0.19033 -0.00000 0.00000 0.00029 0.00029 0.19062 D17 -1.93779 0.00000 0.00000 0.00051 0.00051 -1.93727 D18 2.52099 0.00000 0.00000 0.00049 0.00049 2.52148 D19 -3.03742 -0.00000 0.00000 0.00021 0.00021 -3.03721 D20 1.11765 0.00000 0.00000 0.00043 0.00043 1.11809 D21 -0.70675 0.00000 0.00000 0.00041 0.00041 -0.70634 D22 -0.57692 0.00000 0.00000 -0.00010 -0.00010 -0.57703 D23 1.54071 0.00000 0.00000 -0.00012 -0.00012 1.54059 D24 -2.72076 0.00000 0.00000 -0.00013 -0.00013 -2.72090 D25 1.43911 -0.00000 0.00000 -0.00040 -0.00040 1.43871 D26 -2.72644 -0.00000 0.00000 -0.00042 -0.00042 -2.72687 D27 -0.70473 -0.00000 0.00000 -0.00043 -0.00043 -0.70516 D28 -2.85877 0.00000 0.00000 -0.00028 -0.00028 -2.85905 D29 -0.74114 0.00000 0.00000 -0.00030 -0.00030 -0.74144 D30 1.28057 0.00000 0.00000 -0.00031 -0.00031 1.28026 D31 0.95787 -0.00000 0.00000 -0.00004 -0.00004 0.95783 D32 -1.09574 -0.00000 0.00000 -0.00006 -0.00006 -1.09580 D33 3.11989 0.00000 0.00000 -0.00000 -0.00000 3.11988 D34 -1.15056 -0.00000 0.00000 -0.00004 -0.00004 -1.15060 D35 3.07901 -0.00000 0.00000 -0.00006 -0.00006 3.07896 D36 1.01146 -0.00000 0.00000 -0.00000 -0.00000 1.01145 D37 3.08564 0.00000 0.00000 0.00002 0.00002 3.08566 D38 1.03202 0.00000 0.00000 0.00001 0.00001 1.03203 D39 -1.03554 0.00000 0.00000 0.00006 0.00006 -1.03547 D40 -0.95787 0.00000 0.00000 0.00004 0.00004 -0.95783 D41 -3.08564 -0.00000 0.00000 -0.00002 -0.00002 -3.08566 D42 1.15056 0.00000 0.00000 0.00004 0.00004 1.15060 D43 1.09574 0.00000 0.00000 0.00006 0.00006 1.09580 D44 -1.03202 -0.00000 0.00000 -0.00001 -0.00001 -1.03203 D45 -3.07901 0.00000 0.00000 0.00006 0.00006 -3.07896 D46 -3.11989 -0.00000 0.00000 0.00000 0.00000 -3.11988 D47 1.03554 -0.00000 0.00000 -0.00006 -0.00006 1.03547 D48 -1.01146 0.00000 0.00000 0.00000 0.00000 -1.01145 D49 1.01958 -0.00000 0.00000 -0.00002 -0.00002 1.01956 D50 3.11450 -0.00000 0.00000 -0.00004 -0.00004 3.11447 D51 -1.07455 -0.00000 0.00000 -0.00003 -0.00003 -1.07458 D52 -3.11450 0.00000 0.00000 0.00004 0.00004 -3.11447 D53 -1.01958 0.00000 0.00000 0.00002 0.00002 -1.01956 D54 1.07455 0.00000 0.00000 0.00003 0.00003 1.07458 D55 -1.04746 0.00000 0.00000 0.00001 0.00001 -1.04745 D56 1.04746 -0.00000 0.00000 -0.00001 -0.00001 1.04745 D57 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000770 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-6.611956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4358 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5283 -DE/DX = 0.0 ! ! R3 R(1,19) 1.1162 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0994 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4358 -DE/DX = 0.0 ! ! R6 R(2,18) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5283 -DE/DX = 0.0 ! ! R8 R(3,16) 1.1162 -DE/DX = 0.0 ! ! R9 R(3,17) 1.0994 -DE/DX = 0.0 ! ! R10 R(4,5) 1.536 -DE/DX = 0.0 ! ! R11 R(4,14) 1.094 -DE/DX = 0.0 ! ! R12 R(4,15) 1.0908 -DE/DX = 0.0 ! ! R13 R(5,6) 1.536 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0973 -DE/DX = 0.0 ! ! R15 R(5,10) 1.5285 -DE/DX = 0.0 ! ! R16 R(6,7) 1.0908 -DE/DX = 0.0 ! ! R17 R(6,8) 1.094 -DE/DX = 0.0 ! ! R18 R(10,11) 1.0923 -DE/DX = 0.0 ! ! R19 R(10,12) 1.0923 -DE/DX = 0.0 ! ! R20 R(10,13) 1.0936 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.0831 -DE/DX = 0.0 ! ! A2 A(2,1,19) 100.4478 -DE/DX = 0.0 ! ! A3 A(2,1,20) 109.2435 -DE/DX = 0.0 ! ! A4 A(6,1,19) 112.3675 -DE/DX = 0.0 ! ! A5 A(6,1,20) 115.4025 -DE/DX = 0.0 ! ! A6 A(19,1,20) 99.9731 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.1825 -DE/DX = 0.0 ! ! A8 A(1,2,18) 117.8208 -DE/DX = 0.0 ! ! A9 A(3,2,18) 117.8208 -DE/DX = 0.0 ! ! A10 A(2,3,4) 117.0831 -DE/DX = 0.0 ! ! A11 A(2,3,16) 100.4478 -DE/DX = 0.0 ! ! A12 A(2,3,17) 109.2435 -DE/DX = 0.0 ! ! A13 A(4,3,16) 112.3675 -DE/DX = 0.0 ! ! A14 A(4,3,17) 115.4025 -DE/DX = 0.0 ! ! A15 A(16,3,17) 99.9731 -DE/DX = 0.0 ! ! A16 A(3,4,5) 112.3806 -DE/DX = 0.0 ! ! A17 A(3,4,14) 108.6053 -DE/DX = 0.0 ! ! A18 A(3,4,15) 108.9124 -DE/DX = 0.0 ! ! A19 A(5,4,14) 109.5247 -DE/DX = 0.0 ! ! A20 A(5,4,15) 110.5408 -DE/DX = 0.0 ! ! A21 A(14,4,15) 106.6969 -DE/DX = 0.0 ! ! A22 A(4,5,6) 110.0157 -DE/DX = 0.0 ! ! A23 A(4,5,9) 108.004 -DE/DX = 0.0 ! ! A24 A(4,5,10) 111.3139 -DE/DX = 0.0 ! ! A25 A(6,5,9) 108.004 -DE/DX = 0.0 ! ! A26 A(6,5,10) 111.3139 -DE/DX = 0.0 ! ! A27 A(9,5,10) 108.0531 -DE/DX = 0.0 ! ! A28 A(1,6,5) 112.3806 -DE/DX = 0.0 ! ! A29 A(1,6,7) 108.9124 -DE/DX = 0.0 ! ! A30 A(1,6,8) 108.6053 -DE/DX = 0.0 ! ! A31 A(5,6,7) 110.5408 -DE/DX = 0.0 ! ! A32 A(5,6,8) 109.5247 -DE/DX = 0.0 ! ! A33 A(7,6,8) 106.6969 -DE/DX = 0.0 ! ! A34 A(5,10,11) 110.9547 -DE/DX = 0.0 ! ! A35 A(5,10,12) 110.9547 -DE/DX = 0.0 ! ! A36 A(5,10,13) 110.9247 -DE/DX = 0.0 ! ! A37 A(11,10,12) 107.9719 -DE/DX = 0.0 ! ! A38 A(11,10,13) 107.9516 -DE/DX = 0.0 ! ! A39 A(12,10,13) 107.9516 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -10.9049 -DE/DX = 0.0 ! ! D2 D(6,1,2,18) 174.0313 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 111.027 -DE/DX = 0.0 ! ! D4 D(19,1,2,18) -64.0368 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) -144.4422 -DE/DX = 0.0 ! ! D6 D(20,1,2,18) 40.494 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 33.0553 -DE/DX = 0.0 ! ! D8 D(2,1,6,7) 155.8883 -DE/DX = 0.0 ! ! D9 D(2,1,6,8) -88.2762 -DE/DX = 0.0 ! ! D10 D(19,1,6,5) -82.4548 -DE/DX = 0.0 ! ! D11 D(19,1,6,7) 40.3782 -DE/DX = 0.0 ! ! D12 D(19,1,6,8) 156.2137 -DE/DX = 0.0 ! ! D13 D(20,1,6,5) 163.7955 -DE/DX = 0.0 ! ! D14 D(20,1,6,7) -73.3715 -DE/DX = 0.0 ! ! D15 D(20,1,6,8) 42.464 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 10.9049 -DE/DX = 0.0 ! ! D17 D(1,2,3,16) -111.027 -DE/DX = 0.0 ! ! D18 D(1,2,3,17) 144.4422 -DE/DX = 0.0 ! ! D19 D(18,2,3,4) -174.0313 -DE/DX = 0.0 ! ! D20 D(18,2,3,16) 64.0368 -DE/DX = 0.0 ! ! D21 D(18,2,3,17) -40.494 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -33.0553 -DE/DX = 0.0 ! ! D23 D(2,3,4,14) 88.2762 -DE/DX = 0.0 ! ! D24 D(2,3,4,15) -155.8883 -DE/DX = 0.0 ! ! D25 D(16,3,4,5) 82.4548 -DE/DX = 0.0 ! ! D26 D(16,3,4,14) -156.2137 -DE/DX = 0.0 ! ! D27 D(16,3,4,15) -40.3782 -DE/DX = 0.0 ! ! D28 D(17,3,4,5) -163.7955 -DE/DX = 0.0 ! ! D29 D(17,3,4,14) -42.464 -DE/DX = 0.0 ! ! D30 D(17,3,4,15) 73.3715 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 54.882 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -62.7815 -DE/DX = 0.0 ! ! D33 D(3,4,5,10) 178.7563 -DE/DX = 0.0 ! ! D34 D(14,4,5,6) -65.922 -DE/DX = 0.0 ! ! D35 D(14,4,5,9) 176.4145 -DE/DX = 0.0 ! ! D36 D(14,4,5,10) 57.9523 -DE/DX = 0.0 ! ! D37 D(15,4,5,6) 176.7939 -DE/DX = 0.0 ! ! D38 D(15,4,5,9) 59.1304 -DE/DX = 0.0 ! ! D39 D(15,4,5,10) -59.3318 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) -54.882 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -176.7939 -DE/DX = 0.0 ! ! D42 D(4,5,6,8) 65.922 -DE/DX = 0.0 ! ! D43 D(9,5,6,1) 62.7815 -DE/DX = 0.0 ! ! D44 D(9,5,6,7) -59.1304 -DE/DX = 0.0 ! ! D45 D(9,5,6,8) -176.4145 -DE/DX = 0.0 ! ! D46 D(10,5,6,1) -178.7563 -DE/DX = 0.0 ! ! D47 D(10,5,6,7) 59.3318 -DE/DX = 0.0 ! ! D48 D(10,5,6,8) -57.9523 -DE/DX = 0.0 ! ! D49 D(4,5,10,11) 58.4175 -DE/DX = 0.0 ! ! D50 D(4,5,10,12) 178.4478 -DE/DX = 0.0 ! ! D51 D(4,5,10,13) -61.5673 -DE/DX = 0.0 ! ! D52 D(6,5,10,11) -178.4478 -DE/DX = 0.0 ! ! D53 D(6,5,10,12) -58.4175 -DE/DX = 0.0 ! ! D54 D(6,5,10,13) 61.5673 -DE/DX = 0.0 ! ! D55 D(9,5,10,11) -60.0152 -DE/DX = 0.0 ! ! D56 D(9,5,10,12) 60.0152 -DE/DX = 0.0 ! ! D57 D(9,5,10,13) 180.0 -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 0.268993D+01 0.683712D+01 0.228062D+02 x -0.190338D+01 -0.483791D+01 -0.161375D+02 y -0.152505D+01 -0.387629D+01 -0.129299D+02 z 0.113451D+01 0.288363D+01 0.961876D+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 0.995407D+02 0.147504D+02 0.164120D+02 aniso 0.249216D+02 0.369299D+01 0.410901D+01 xx 0.101531D+03 0.150453D+02 0.167401D+02 yx 0.833555D+01 0.123520D+01 0.137435D+01 yy 0.896179D+02 0.132800D+02 0.147760D+02 zx 0.549417D+01 0.814152D+00 0.905867D+00 zy -0.496840D+01 -0.736241D+00 -0.819178D+00 zz 0.107474D+03 0.159259D+02 0.177200D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00908586 0.29442778 -0.05795400 6 2.22021539 1.22985071 1.20625574 6 4.51454634 1.93706734 -0.05795400 6 4.42324704 2.12943137 -2.93822575 6 2.59191088 0.21035784 -4.11654650 6 -0.04484898 0.50041448 -2.93822575 1 -1.33207576 -0.92540609 -3.68604109 1 -0.83313967 2.34092118 -3.45323103 1 3.28583724 -1.69295553 -3.67402004 6 2.49310981 0.48135112 -6.99060332 1 4.36477723 0.22194852 -7.82129501 1 1.22760148 -0.92183001 -7.82129501 1 1.80994384 2.35515070 -7.53224547 1 3.84196553 4.04541127 -3.45323103 1 6.32610778 1.86668037 -3.68604109 1 5.80385953 0.40450362 0.60366957 1 5.36010801 3.56473416 0.91756822 1 2.20641181 1.26771142 3.26203180 1 0.00871436 -1.70834028 0.60366957 1 -1.68566297 0.99592634 0.91756822 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.268993D+01 0.683712D+01 0.228062D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.268993D+01 0.683712D+01 0.228062D+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 0.995407D+02 0.147504D+02 0.164120D+02 aniso 0.249216D+02 0.369299D+01 0.410901D+01 xx 0.107531D+03 0.159345D+02 0.177295D+02 yx 0.882340D+01 0.130749D+01 0.145478D+01 yy 0.865474D+02 0.128250D+02 0.142697D+02 zx -0.194720D+00 -0.288546D-01 -0.321050D-01 zy 0.534082D+00 0.791428D-01 0.880582D-01 zz 0.104543D+03 0.154917D+02 0.172369D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-311+G(2d,p)\C7H13(1+)\BESSELMAN\29- Jan-2021\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H13(+1) 4-methylcyclohexylium\\1,1\C,-0.0191469979, 0.1366109092,0.0788005389\C,0.1258305091,-0.1897302055,1.4695367079\C, 1.2801530553,0.1366109074,2.2586533214\C,2.298626725,1.0931508481,1.63 93424235\C,2.3985631821,0.9341694321,0.1148756478\C,1.0101019633,1.093 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-0.00000249,-0.00000299,0.00000599,-0.00000553\\\@ The archive entry for this job was punched. IT WAS A GAME, A VERY INTERESTING GAME ONE COULD PLAY. WHENEVER ONE SOLVED ONE OF THE LITTLE PROBLEMS, ONE COULD WRITE A PAPER ABOUT IT. IT WAS VERY EASY IN THOSE DAYS FOR ANY SECOND-RATE PHYSICIST TO DO FIRST-RATE WORK. THERE HAS NOT BEEN SUCH A GLORIOUS TIME SINCE. IT IS VERY DIFFICULT NOW FOR A FIRST-RATE PHYSICIST TO DO SECOND-RATE WORK. P.A.M. DIRAC, ON THE EARLY DAYS OF QUANTUM MECHANICS DIRECTIONS IN PHYSICS, 1978, P. 7 Job cpu time: 0 days 1 hours 4 minutes 46.9 seconds. Elapsed time: 0 days 0 hours 5 minutes 25.0 seconds. File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Fri Jan 29 13:28:18 2021.