Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/385215/Gau-17290.inp" -scrdir="/scratch/webmo-13362/385215/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 17291. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 23-Jun-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------------------------------- C12H18 (S)-(1-ethyl-2-methylpropyl)-benzene ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 2 B6 3 A5 4 D4 0 H 7 B7 2 A6 3 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 2 A10 7 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 H 14 B14 13 A13 1 D12 0 H 14 B15 13 A14 1 D13 0 H 14 B16 13 A15 1 D14 0 H 13 B17 1 A16 2 D15 0 H 13 B18 1 A17 2 D16 0 C 1 B19 2 A18 3 D17 0 C 20 B20 1 A19 2 D18 0 H 21 B21 20 A20 1 D19 0 H 21 B22 20 A21 1 D20 0 H 21 B23 20 A22 1 D21 0 C 20 B24 1 A23 2 D22 0 H 25 B25 20 A24 1 D23 0 H 25 B26 20 A25 1 D24 0 H 25 B27 20 A26 1 D25 0 H 20 B28 1 A27 2 D26 0 H 1 B29 2 A28 3 D27 0 Variables: B1 1.52291 B2 1.34743 B3 1.34078 B4 1.34061 B5 1.34173 B6 1.34534 B7 1.10159 B8 1.10345 B9 1.10254 B10 1.10279 B11 1.10244 B12 1.54433 B13 1.53912 B14 1.11421 B15 1.11296 B16 1.1135 B17 1.11719 B18 1.11474 B19 1.55048 B20 1.54253 B21 1.11324 B22 1.11302 B23 1.11424 B24 1.53683 B25 1.11329 B26 1.11381 B27 1.11482 B28 1.11755 B29 1.11703 A1 119.95032 A2 121.40249 A3 119.9929 A4 119.48478 A5 117.77178 A6 120.37131 A7 120.20746 A8 120.24944 A9 120.19867 A10 119.96689 A11 113.45704 A12 113.58941 A13 110.62008 A14 112.2529 A15 111.3615 A16 109.23333 A17 110.76524 A18 110.61007 A19 111.60929 A20 111.50072 A21 111.39485 A22 111.73464 A23 114.9697 A24 112.54875 A25 111.647 A26 110.47843 A27 108.0682 A28 106.80618 D1 177.73332 D2 0.44314 D3 0.59506 D4 -1.31703 D5 -179.96474 D6 179.16498 D7 179.05375 D8 179.8934 D9 179.67953 D10 140.66966 D11 -161.9501 D12 -179.71618 D13 -60.16255 D14 61.01083 D15 -42.22579 D16 75.25948 D17 -89.53268 D18 61.36259 D19 53.73265 D20 172.89636 D21 -67.60196 D22 -62.86745 D23 -60.96959 D24 61.40915 D25 -179.81218 D26 177.55826 D27 26.42499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5229 estimate D2E/DX2 ! ! R2 R(1,13) 1.5443 estimate D2E/DX2 ! ! R3 R(1,20) 1.5505 estimate D2E/DX2 ! ! R4 R(1,30) 1.117 estimate D2E/DX2 ! ! R5 R(2,3) 1.3474 estimate D2E/DX2 ! ! R6 R(2,7) 1.3453 estimate D2E/DX2 ! ! R7 R(3,4) 1.3408 estimate D2E/DX2 ! ! R8 R(3,12) 1.1024 estimate D2E/DX2 ! ! R9 R(4,5) 1.3406 estimate D2E/DX2 ! ! R10 R(4,11) 1.1028 estimate D2E/DX2 ! ! R11 R(5,6) 1.3417 estimate D2E/DX2 ! ! R12 R(5,10) 1.1025 estimate D2E/DX2 ! ! R13 R(6,7) 1.3426 estimate D2E/DX2 ! ! R14 R(6,9) 1.1034 estimate D2E/DX2 ! ! R15 R(7,8) 1.1016 estimate D2E/DX2 ! ! R16 R(13,14) 1.5391 estimate D2E/DX2 ! ! R17 R(13,18) 1.1172 estimate D2E/DX2 ! ! R18 R(13,19) 1.1147 estimate D2E/DX2 ! ! R19 R(14,15) 1.1142 estimate D2E/DX2 ! ! R20 R(14,16) 1.113 estimate D2E/DX2 ! ! R21 R(14,17) 1.1135 estimate D2E/DX2 ! ! R22 R(20,21) 1.5425 estimate D2E/DX2 ! ! R23 R(20,25) 1.5368 estimate D2E/DX2 ! ! R24 R(20,29) 1.1176 estimate D2E/DX2 ! ! R25 R(21,22) 1.1132 estimate D2E/DX2 ! ! R26 R(21,23) 1.113 estimate D2E/DX2 ! ! R27 R(21,24) 1.1142 estimate D2E/DX2 ! ! R28 R(25,26) 1.1133 estimate D2E/DX2 ! ! R29 R(25,27) 1.1138 estimate D2E/DX2 ! ! R30 R(25,28) 1.1148 estimate D2E/DX2 ! ! A1 A(2,1,13) 113.457 estimate D2E/DX2 ! ! A2 A(2,1,20) 110.6101 estimate D2E/DX2 ! ! A3 A(2,1,30) 106.8062 estimate D2E/DX2 ! ! A4 A(13,1,20) 114.1722 estimate D2E/DX2 ! ! A5 A(13,1,30) 104.2123 estimate D2E/DX2 ! ! A6 A(20,1,30) 106.8829 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.9503 estimate D2E/DX2 ! ! A8 A(1,2,7) 122.2708 estimate D2E/DX2 ! ! A9 A(3,2,7) 117.7718 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.4025 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.9669 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.6233 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.9929 estimate D2E/DX2 ! ! A14 A(3,4,11) 119.8047 estimate D2E/DX2 ! ! A15 A(5,4,11) 120.1987 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.4848 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.2654 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.2494 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0262 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.7632 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.2075 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.3063 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.3713 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.3127 estimate D2E/DX2 ! ! A25 A(1,13,14) 113.5894 estimate D2E/DX2 ! ! A26 A(1,13,18) 109.2333 estimate D2E/DX2 ! ! A27 A(1,13,19) 110.7652 estimate D2E/DX2 ! ! A28 A(14,13,18) 107.2899 estimate D2E/DX2 ! ! A29 A(14,13,19) 108.7956 estimate D2E/DX2 ! ! A30 A(18,13,19) 106.8977 estimate D2E/DX2 ! ! A31 A(13,14,15) 110.6201 estimate D2E/DX2 ! ! A32 A(13,14,16) 112.2529 estimate D2E/DX2 ! ! A33 A(13,14,17) 111.3615 estimate D2E/DX2 ! ! A34 A(15,14,16) 107.0911 estimate D2E/DX2 ! ! A35 A(15,14,17) 107.3332 estimate D2E/DX2 ! ! A36 A(16,14,17) 107.9523 estimate D2E/DX2 ! ! A37 A(1,20,21) 111.6093 estimate D2E/DX2 ! ! A38 A(1,20,25) 114.9697 estimate D2E/DX2 ! ! A39 A(1,20,29) 108.0682 estimate D2E/DX2 ! ! A40 A(21,20,25) 108.5804 estimate D2E/DX2 ! ! A41 A(21,20,29) 106.0189 estimate D2E/DX2 ! ! A42 A(25,20,29) 107.1234 estimate D2E/DX2 ! ! A43 A(20,21,22) 111.5007 estimate D2E/DX2 ! ! A44 A(20,21,23) 111.3949 estimate D2E/DX2 ! ! A45 A(20,21,24) 111.7346 estimate D2E/DX2 ! ! A46 A(22,21,23) 106.7652 estimate D2E/DX2 ! ! A47 A(22,21,24) 108.284 estimate D2E/DX2 ! ! A48 A(23,21,24) 106.9077 estimate D2E/DX2 ! ! A49 A(20,25,26) 112.5487 estimate D2E/DX2 ! ! A50 A(20,25,27) 111.647 estimate D2E/DX2 ! ! A51 A(20,25,28) 110.4784 estimate D2E/DX2 ! ! A52 A(26,25,27) 108.5564 estimate D2E/DX2 ! ! A53 A(26,25,28) 106.452 estimate D2E/DX2 ! ! A54 A(27,25,28) 106.8663 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 140.6697 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -40.3241 estimate D2E/DX2 ! ! D3 D(20,1,2,3) -89.5327 estimate D2E/DX2 ! ! D4 D(20,1,2,7) 89.4736 estimate D2E/DX2 ! ! D5 D(30,1,2,3) 26.425 estimate D2E/DX2 ! ! D6 D(30,1,2,7) -154.5688 estimate D2E/DX2 ! ! D7 D(2,1,13,14) -161.9501 estimate D2E/DX2 ! ! D8 D(2,1,13,18) -42.2258 estimate D2E/DX2 ! ! D9 D(2,1,13,19) 75.2595 estimate D2E/DX2 ! ! D10 D(20,1,13,14) 70.0722 estimate D2E/DX2 ! ! D11 D(20,1,13,18) -170.2035 estimate D2E/DX2 ! ! D12 D(20,1,13,19) -52.7182 estimate D2E/DX2 ! ! D13 D(30,1,13,14) -46.1628 estimate D2E/DX2 ! ! D14 D(30,1,13,18) 73.5615 estimate D2E/DX2 ! ! D15 D(30,1,13,19) -168.9532 estimate D2E/DX2 ! ! D16 D(2,1,20,21) 61.3626 estimate D2E/DX2 ! ! D17 D(2,1,20,25) -62.8674 estimate D2E/DX2 ! ! D18 D(2,1,20,29) 177.5583 estimate D2E/DX2 ! ! D19 D(13,1,20,21) -169.2212 estimate D2E/DX2 ! ! D20 D(13,1,20,25) 66.5488 estimate D2E/DX2 ! ! D21 D(13,1,20,29) -53.0255 estimate D2E/DX2 ! ! D22 D(30,1,20,21) -54.5473 estimate D2E/DX2 ! ! D23 D(30,1,20,25) -178.7774 estimate D2E/DX2 ! ! D24 D(30,1,20,29) 61.6484 estimate D2E/DX2 ! ! D25 D(1,2,3,4) 177.7333 estimate D2E/DX2 ! ! D26 D(1,2,3,12) -1.2701 estimate D2E/DX2 ! ! D27 D(7,2,3,4) -1.317 estimate D2E/DX2 ! ! D28 D(7,2,3,12) 179.6795 estimate D2E/DX2 ! ! D29 D(1,2,7,6) -177.8386 estimate D2E/DX2 ! ! D30 D(1,2,7,8) 1.0084 estimate D2E/DX2 ! ! D31 D(3,2,7,6) 1.1882 estimate D2E/DX2 ! ! D32 D(3,2,7,8) -179.9647 estimate D2E/DX2 ! ! D33 D(2,3,4,5) 0.4431 estimate D2E/DX2 ! ! D34 D(2,3,4,11) -178.858 estimate D2E/DX2 ! ! D35 D(12,3,4,5) 179.4596 estimate D2E/DX2 ! ! D36 D(12,3,4,11) 0.1585 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 0.5951 estimate D2E/DX2 ! ! D38 D(3,4,5,10) -179.1791 estimate D2E/DX2 ! ! D39 D(11,4,5,6) 179.8934 estimate D2E/DX2 ! ! D40 D(11,4,5,10) 0.1193 estimate D2E/DX2 ! ! D41 D(4,5,6,7) -0.7204 estimate D2E/DX2 ! ! D42 D(4,5,6,9) 179.9231 estimate D2E/DX2 ! ! D43 D(10,5,6,7) 179.0537 estimate D2E/DX2 ! ! D44 D(10,5,6,9) -0.3027 estimate D2E/DX2 ! ! D45 D(5,6,7,2) -0.1886 estimate D2E/DX2 ! ! D46 D(5,6,7,8) -179.0587 estimate D2E/DX2 ! ! D47 D(9,6,7,2) 179.165 estimate D2E/DX2 ! ! D48 D(9,6,7,8) 0.2949 estimate D2E/DX2 ! ! D49 D(1,13,14,15) -179.7162 estimate D2E/DX2 ! ! D50 D(1,13,14,16) -60.1626 estimate D2E/DX2 ! ! D51 D(1,13,14,17) 61.0108 estimate D2E/DX2 ! ! D52 D(18,13,14,15) 59.4608 estimate D2E/DX2 ! ! D53 D(18,13,14,16) 179.0145 estimate D2E/DX2 ! ! D54 D(18,13,14,17) -59.8121 estimate D2E/DX2 ! ! D55 D(19,13,14,15) -55.8485 estimate D2E/DX2 ! ! D56 D(19,13,14,16) 63.7051 estimate D2E/DX2 ! ! D57 D(19,13,14,17) -175.1215 estimate D2E/DX2 ! ! D58 D(1,20,21,22) 53.7327 estimate D2E/DX2 ! ! D59 D(1,20,21,23) 172.8964 estimate D2E/DX2 ! ! D60 D(1,20,21,24) -67.602 estimate D2E/DX2 ! ! D61 D(25,20,21,22) -178.5204 estimate D2E/DX2 ! ! D62 D(25,20,21,23) -59.3566 estimate D2E/DX2 ! ! D63 D(25,20,21,24) 60.145 estimate D2E/DX2 ! ! D64 D(29,20,21,22) -63.7059 estimate D2E/DX2 ! ! D65 D(29,20,21,23) 55.4578 estimate D2E/DX2 ! ! D66 D(29,20,21,24) 174.9595 estimate D2E/DX2 ! ! D67 D(1,20,25,26) -60.9696 estimate D2E/DX2 ! ! D68 D(1,20,25,27) 61.4091 estimate D2E/DX2 ! ! D69 D(1,20,25,28) -179.8122 estimate D2E/DX2 ! ! D70 D(21,20,25,26) 173.2188 estimate D2E/DX2 ! ! D71 D(21,20,25,27) -64.4025 estimate D2E/DX2 ! ! D72 D(21,20,25,28) 54.3762 estimate D2E/DX2 ! ! D73 D(29,20,25,26) 59.1271 estimate D2E/DX2 ! ! D74 D(29,20,25,27) -178.4941 estimate D2E/DX2 ! ! D75 D(29,20,25,28) -59.7155 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 169 maximum allowed number of steps= 180. 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 1.522911 3 6 0 1.167492 0.000000 2.195614 4 6 0 1.201917 0.045261 3.535185 5 6 0 0.058501 0.082838 4.234067 6 6 0 -1.114448 0.062600 3.582908 7 6 0 -1.137358 0.019729 2.241215 8 1 0 -2.115799 0.019972 1.735109 9 1 0 -2.058380 0.092067 4.153629 10 1 0 0.081681 0.133757 5.335186 11 1 0 2.172593 0.063106 4.058267 12 1 0 2.121315 -0.021170 1.643220 13 6 0 -1.095830 -0.897896 -0.614740 14 6 0 -0.842963 -1.255714 -2.090179 15 1 0 -1.663367 -1.898465 -2.484235 16 1 0 -0.793322 -0.353607 -2.740110 17 1 0 0.108937 -1.820186 -2.213245 18 1 0 -1.148178 -1.857273 -0.044679 19 1 0 -2.096802 -0.414883 -0.528767 20 6 0 0.011837 1.451194 -0.545777 21 6 0 1.276784 2.214560 -0.102413 22 1 0 2.203497 1.658497 -0.369432 23 1 0 1.345234 3.209091 -0.597433 24 1 0 1.283814 2.398403 0.996538 25 6 0 -1.221216 2.292165 -0.179445 26 1 0 -2.166637 1.859489 -0.577423 27 1 0 -1.323277 2.413106 0.923067 28 1 0 -1.136729 3.316686 -0.610778 29 1 0 0.056697 1.401603 -1.661327 30 1 0 0.957593 -0.475874 -0.322972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522911 0.000000 3 C 2.486716 1.347429 0.000000 4 C 3.734192 2.344334 1.340778 0.000000 5 C 4.235282 2.713052 2.322071 1.340615 0.000000 6 C 3.752751 2.342968 2.671283 2.316922 1.341726 7 C 2.513368 1.345338 2.305385 2.673429 2.324978 8 H 2.736349 2.126507 3.315488 3.774673 3.313054 9 H 4.636598 3.341569 3.774725 3.318765 2.118429 10 H 5.337487 3.815495 3.324724 2.121971 1.102539 11 H 4.603659 3.339487 2.117473 1.102790 2.121481 12 H 2.683393 2.124830 1.102437 2.104576 3.313384 13 C 1.544334 2.564491 3.718458 4.836431 5.079887 14 C 2.579972 3.916864 4.897628 6.125259 6.526902 15 H 3.541522 4.735840 5.789552 6.944159 7.212903 16 H 2.874474 4.350603 5.322706 6.596924 7.039548 17 H 2.867647 4.157380 4.885862 6.141576 6.722491 18 H 2.183981 2.687957 3.718965 4.685938 4.850544 19 H 2.201886 2.962784 4.272001 5.254426 5.251443 20 C 1.550476 2.526969 3.310094 4.477409 4.972071 21 C 2.558308 3.029212 3.193297 4.235986 4.983323 22 H 2.782533 3.344693 3.225426 4.341857 5.317510 23 H 3.530559 4.074773 4.258047 5.206620 5.896824 24 H 2.897172 2.770845 2.683961 3.462472 4.164712 25 C 2.603381 3.105383 4.074414 4.971783 5.098813 26 H 2.912976 3.544491 4.718458 5.617128 5.590900 27 H 2.902791 2.816728 3.694101 4.336641 4.278105 28 H 3.558878 4.104289 4.917894 5.775855 5.946333 29 H 2.174330 3.479522 4.251393 5.491350 6.041094 30 H 1.117028 2.133242 2.571728 3.900853 4.678368 6 7 8 9 10 6 C 0.000000 7 C 1.342573 0.000000 8 H 2.102114 1.101585 0.000000 9 H 1.103448 2.123874 2.420276 0.000000 10 H 2.122797 3.327418 4.219292 2.444928 0.000000 11 H 3.321236 3.776154 4.877421 4.232147 2.451005 12 H 3.773536 3.313340 4.238310 4.876969 4.220749 13 C 4.306175 3.000040 2.721140 4.964259 6.152435 14 C 5.830572 4.524865 4.228512 6.502223 7.610627 15 H 6.399790 5.126990 4.657033 6.941145 8.265498 16 H 6.344833 5.007129 4.681463 7.023008 8.137171 17 H 6.215862 4.978027 4.891332 6.992215 7.797272 18 H 4.104441 2.957797 2.761881 4.717435 5.866830 19 H 4.254278 2.963481 2.305340 4.709917 6.279549 20 C 4.499194 3.337224 3.431861 5.312009 6.027126 21 C 4.891882 4.017207 4.438729 5.808802 5.943525 22 H 5.401540 4.545586 5.076433 6.409008 6.274519 23 H 5.781495 4.938949 5.252616 6.623671 6.800750 24 H 4.230478 3.615161 4.214236 5.143605 5.039604 25 C 4.374661 3.321234 3.103007 4.931208 6.063614 26 H 4.652339 3.519780 2.955369 5.051570 6.556830 27 H 3.555734 2.738674 2.648508 4.045261 5.161020 28 H 5.308161 4.359334 4.162942 5.826422 6.853470 29 H 5.537735 4.308733 4.261973 6.324725 7.110502 30 H 4.454122 3.348059 3.731929 5.427578 5.757918 11 12 13 14 15 11 H 0.000000 12 H 2.417062 0.000000 13 C 5.783002 4.027040 0.000000 14 C 6.973970 4.924359 1.539122 0.000000 15 H 7.833689 5.906262 2.195051 1.114213 0.000000 16 H 7.428879 5.274391 2.214715 1.112957 1.791379 17 H 6.865664 4.707276 2.203929 1.113502 1.794609 18 H 5.616898 4.112160 1.117190 2.153857 2.493702 19 H 6.284671 4.760783 1.114736 2.171892 2.492536 20 C 5.271895 3.377789 2.598058 3.231596 4.217124 21 C 4.768908 2.959553 3.947044 4.526294 5.588787 22 H 4.706458 2.622746 4.181015 4.553517 5.663657 23 H 5.679550 4.007170 4.777702 5.191433 6.220838 24 H 3.951926 2.640821 4.373158 5.234843 6.266158 25 C 5.868974 4.454901 3.222064 4.047398 4.803013 26 H 6.598904 5.182148 2.958241 3.707429 4.243987 27 H 5.251008 4.278964 3.657775 4.771854 5.505907 28 H 6.583113 5.180410 4.214783 4.814746 5.566417 29 H 6.243584 4.148127 2.776934 2.838069 3.811331 30 H 4.578426 2.329574 2.116549 2.640677 3.682968 16 17 18 19 20 16 H 0.000000 17 H 1.800698 0.000000 18 H 3.106812 2.506869 0.000000 19 H 2.567655 3.110888 1.792963 0.000000 20 C 2.953080 3.673119 3.541565 2.815828 0.000000 21 C 4.223537 4.700921 4.739577 4.298468 1.542527 22 H 4.318518 4.459604 4.868247 4.776700 2.208494 23 H 4.675179 5.425210 5.673683 4.998551 2.206993 24 H 5.084348 5.429507 5.010938 4.655073 2.212209 25 C 3.706779 4.776723 4.152268 2.866494 1.536832 26 H 3.385410 4.625382 3.890423 2.275964 2.216631 27 H 4.621084 5.459712 4.382160 3.271649 2.205744 28 H 4.257116 5.523318 5.204849 3.853969 2.191687 29 H 2.228692 3.269139 3.832172 3.036424 1.117552 30 H 2.987174 2.469924 2.533768 3.061927 2.158167 21 22 23 24 25 21 C 0.000000 22 H 1.113240 0.000000 23 H 1.113024 1.786881 0.000000 24 H 1.114245 1.805313 1.789338 0.000000 25 C 2.500392 3.488021 2.757196 2.769368 0.000000 26 H 3.494117 4.379695 3.762321 3.830587 1.113290 27 H 2.802025 3.831204 3.172768 2.608167 1.113811 28 H 2.701511 3.736971 2.484330 3.047251 1.114823 29 H 2.140029 2.518677 2.461546 3.092519 2.149916 30 H 2.718264 2.471836 3.715449 3.179465 3.525599 26 27 28 29 30 26 H 0.000000 27 H 1.808098 0.000000 28 H 1.784726 1.789955 0.000000 29 H 2.515497 3.099445 2.489069 0.000000 30 H 3.908897 3.886024 4.341950 2.475424 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948699 -0.198413 -0.461750 2 6 0 0.557486 -0.272771 -0.249296 3 6 0 1.392392 0.272734 -1.155344 4 6 0 2.721016 0.263637 -0.975454 5 6 0 3.245102 -0.304320 0.119994 6 6 0 2.431263 -0.871133 1.023662 7 6 0 1.102148 -0.854155 0.834802 8 1 0 0.459464 -1.313932 1.602300 9 1 0 2.857795 -1.341046 1.926353 10 1 0 4.336105 -0.302438 0.279061 11 1 0 3.378868 0.734427 -1.724943 12 1 0 0.985196 0.753849 -2.059825 13 6 0 -1.691364 -1.489997 -0.055272 14 6 0 -3.104101 -1.603029 -0.655517 15 1 0 -3.595461 -2.547660 -0.327325 16 1 0 -3.764303 -0.764303 -0.340326 17 1 0 -3.072137 -1.615038 -1.768495 18 1 0 -1.108986 -2.375834 -0.407753 19 1 0 -1.764920 -1.571136 1.054071 20 6 0 -1.526367 1.092725 0.173261 21 6 0 -0.924956 2.359775 -0.468829 22 1 0 -1.039252 2.349611 -1.576139 23 1 0 -1.431738 3.280415 -0.102198 24 1 0 0.157929 2.469048 -0.230165 25 6 0 -1.366124 1.193388 1.698398 26 1 0 -1.885256 0.369216 2.237526 27 1 0 -0.293847 1.193890 1.999724 28 1 0 -1.808407 2.144872 2.075084 29 1 0 -2.621794 1.126406 -0.045432 30 1 0 -1.116035 -0.120999 -1.563456 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3965523 0.6485758 0.5754503 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 714.3353902763 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 3.15D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.105781775 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18882 -10.18729 -10.18319 -10.17847 -10.17419 Alpha occ. eigenvalues -- -10.17315 -10.17245 -10.17193 -10.17191 -10.17069 Alpha occ. eigenvalues -- -10.16942 -10.16905 -0.87681 -0.81574 -0.75713 Alpha occ. eigenvalues -- -0.74964 -0.74584 -0.67249 -0.66895 -0.60775 Alpha occ. eigenvalues -- -0.59311 -0.58690 -0.54316 -0.50506 -0.46784 Alpha occ. eigenvalues -- -0.45690 -0.45040 -0.43364 -0.41788 -0.41768 Alpha occ. eigenvalues -- -0.41253 -0.39939 -0.37601 -0.37435 -0.37050 Alpha occ. eigenvalues -- -0.35779 -0.35028 -0.34515 -0.33569 -0.32701 Alpha occ. eigenvalues -- -0.31830 -0.30622 -0.29721 -0.25074 -0.24290 Alpha virt. eigenvalues -- 0.01646 0.01730 0.07752 0.09196 0.10556 Alpha virt. eigenvalues -- 0.11763 0.12960 0.14005 0.14898 0.15532 Alpha virt. eigenvalues -- 0.15712 0.16621 0.16999 0.17381 0.18241 Alpha virt. eigenvalues -- 0.18976 0.19592 0.20845 0.21343 0.22361 Alpha virt. eigenvalues -- 0.23477 0.24141 0.25196 0.25672 0.27235 Alpha virt. eigenvalues -- 0.27383 0.30944 0.33710 0.35150 0.37600 Alpha virt. eigenvalues -- 0.38052 0.46176 0.50451 0.51999 0.52110 Alpha virt. eigenvalues -- 0.53568 0.54258 0.55265 0.56727 0.56986 Alpha virt. eigenvalues -- 0.57822 0.60851 0.61064 0.61927 0.62262 Alpha virt. eigenvalues -- 0.63014 0.63311 0.63507 0.65368 0.65960 Alpha virt. eigenvalues -- 0.67002 0.67956 0.69455 0.71507 0.72377 Alpha virt. eigenvalues -- 0.75329 0.78348 0.79565 0.81968 0.82636 Alpha virt. eigenvalues -- 0.83169 0.83669 0.84554 0.85593 0.86243 Alpha virt. eigenvalues -- 0.86789 0.88101 0.88905 0.89279 0.90842 Alpha virt. eigenvalues -- 0.91148 0.92072 0.93206 0.93987 0.96173 Alpha virt. eigenvalues -- 0.96989 0.97868 0.99093 1.00221 1.01174 Alpha virt. eigenvalues -- 1.02490 1.03307 1.05550 1.06116 1.08763 Alpha virt. eigenvalues -- 1.11795 1.15420 1.19360 1.22585 1.23819 Alpha virt. eigenvalues -- 1.26711 1.30051 1.33519 1.38794 1.41982 Alpha virt. eigenvalues -- 1.44575 1.46047 1.46543 1.51486 1.51673 Alpha virt. eigenvalues -- 1.53242 1.53974 1.55389 1.57181 1.68006 Alpha virt. eigenvalues -- 1.70102 1.72927 1.78477 1.81076 1.85109 Alpha virt. eigenvalues -- 1.85660 1.86798 1.89423 1.91199 1.92721 Alpha virt. eigenvalues -- 1.93943 1.95648 1.97414 1.97702 1.99494 Alpha virt. eigenvalues -- 2.01019 2.06735 2.09040 2.09351 2.11023 Alpha virt. eigenvalues -- 2.12599 2.14820 2.17448 2.19991 2.21978 Alpha virt. eigenvalues -- 2.23734 2.24704 2.25568 2.26125 2.27747 Alpha virt. eigenvalues -- 2.32651 2.34745 2.35209 2.36444 2.37786 Alpha virt. eigenvalues -- 2.40183 2.42359 2.45680 2.51536 2.57951 Alpha virt. eigenvalues -- 2.61272 2.61857 2.64825 2.68138 2.73806 Alpha virt. eigenvalues -- 2.76365 2.79111 2.81931 2.84397 2.86157 Alpha virt. eigenvalues -- 2.88160 2.99502 3.15056 3.57563 4.12743 Alpha virt. eigenvalues -- 4.13968 4.15301 4.19774 4.22575 4.29021 Alpha virt. eigenvalues -- 4.37711 4.39321 4.41634 4.55103 4.66834 Alpha virt. eigenvalues -- 4.78603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.109216 0.348972 -0.051816 0.008519 0.000559 0.008120 2 C 0.348972 4.616919 0.563368 -0.016168 -0.043107 -0.014017 3 C -0.051816 0.563368 4.979484 0.526983 -0.037681 -0.060999 4 C 0.008519 -0.016168 0.526983 4.851754 0.575211 -0.026169 5 C 0.000559 -0.043107 -0.037681 0.575211 4.818639 0.574789 6 C 0.008120 -0.014017 -0.060999 -0.026169 0.574789 4.850654 7 C -0.067442 0.564315 -0.049216 -0.061124 -0.037919 0.530804 8 H -0.013185 -0.048323 0.007456 0.000663 0.005942 -0.050314 9 H -0.000220 0.004007 0.001353 0.005454 -0.045529 0.352967 10 H 0.000014 0.001205 0.005564 -0.045659 0.355073 -0.045241 11 H -0.000229 0.004335 -0.040187 0.352323 -0.046034 0.005481 12 H -0.012652 -0.047308 0.352471 -0.050865 0.005996 0.000614 13 C 0.356840 -0.032627 0.003382 -0.000290 0.000023 0.000072 14 C -0.038546 0.003589 -0.000116 0.000003 0.000000 -0.000001 15 H 0.003784 -0.000098 0.000002 0.000000 0.000000 0.000000 16 H -0.004843 0.000114 0.000003 0.000000 0.000000 0.000000 17 H -0.004732 -0.000002 -0.000027 0.000000 0.000000 0.000000 18 H -0.038731 -0.000171 0.000697 -0.000045 -0.000007 -0.000295 19 H -0.031257 -0.006621 -0.000162 0.000011 -0.000004 0.000123 20 C 0.360684 -0.034600 -0.005574 -0.000180 0.000061 -0.000055 21 C -0.044145 -0.007999 -0.001549 -0.000656 0.000020 0.000016 22 H -0.002753 -0.001392 0.000075 0.000051 0.000001 -0.000002 23 H 0.004454 0.000268 0.000120 0.000007 -0.000001 -0.000002 24 H -0.007532 0.003846 0.004678 0.000677 -0.000006 -0.000085 25 C -0.043439 -0.011155 -0.000087 0.000042 0.000008 -0.000468 26 H -0.003254 -0.000265 -0.000006 -0.000001 0.000000 0.000016 27 H -0.007173 0.004218 0.000019 -0.000073 -0.000022 0.000571 28 H 0.004527 0.000217 -0.000004 -0.000002 0.000000 0.000004 29 H -0.043656 0.005266 0.000014 0.000007 0.000000 0.000005 30 H 0.363353 -0.046453 -0.008692 0.000489 -0.000018 -0.000198 7 8 9 10 11 12 1 C -0.067442 -0.013185 -0.000220 0.000014 -0.000229 -0.012652 2 C 0.564315 -0.048323 0.004007 0.001205 0.004335 -0.047308 3 C -0.049216 0.007456 0.001353 0.005564 -0.040187 0.352471 4 C -0.061124 0.000663 0.005454 -0.045659 0.352323 -0.050865 5 C -0.037919 0.005942 -0.045529 0.355073 -0.046034 0.005996 6 C 0.530804 -0.050314 0.352967 -0.045241 0.005481 0.000614 7 C 4.976219 0.354380 -0.040523 0.005584 0.001309 0.007793 8 H 0.354380 0.622212 -0.007435 -0.000247 0.000028 -0.000222 9 H -0.040523 -0.007435 0.617318 -0.007420 -0.000249 0.000027 10 H 0.005584 -0.000247 -0.007420 0.620099 -0.007477 -0.000246 11 H 0.001309 0.000028 -0.000249 -0.007477 0.618403 -0.007663 12 H 0.007793 -0.000222 0.000027 -0.000246 -0.007663 0.624699 13 C -0.007356 0.004735 0.000000 0.000000 0.000003 0.000197 14 C 0.000306 -0.000137 0.000000 0.000000 0.000000 -0.000021 15 H -0.000005 0.000009 0.000000 0.000000 0.000000 0.000000 16 H -0.000012 0.000003 0.000000 0.000000 0.000000 0.000001 17 H 0.000025 0.000003 0.000000 0.000000 0.000000 -0.000001 18 H 0.001047 0.000824 0.000002 0.000000 0.000000 0.000036 19 H 0.001932 0.002162 0.000002 0.000000 0.000000 -0.000001 20 C -0.006660 0.000122 -0.000001 0.000000 -0.000001 -0.000101 21 C -0.000191 0.000051 0.000000 0.000000 -0.000003 0.000764 22 H 0.000007 -0.000002 0.000000 0.000000 -0.000004 0.001825 23 H 0.000005 0.000001 0.000000 0.000000 0.000000 0.000026 24 H 0.000066 -0.000012 -0.000001 0.000001 -0.000015 -0.000527 25 C -0.000452 0.000616 -0.000001 0.000000 0.000000 0.000085 26 H 0.000116 0.000188 0.000000 0.000000 0.000000 -0.000001 27 H 0.005493 0.000012 -0.000017 0.000000 -0.000001 -0.000017 28 H 0.000031 0.000029 0.000000 0.000000 0.000000 0.000001 29 H -0.000016 -0.000061 0.000000 0.000000 0.000000 -0.000090 30 H 0.006024 0.000080 0.000004 0.000000 -0.000012 0.006988 13 14 15 16 17 18 1 C 0.356840 -0.038546 0.003784 -0.004843 -0.004732 -0.038731 2 C -0.032627 0.003589 -0.000098 0.000114 -0.000002 -0.000171 3 C 0.003382 -0.000116 0.000002 0.000003 -0.000027 0.000697 4 C -0.000290 0.000003 0.000000 0.000000 0.000000 -0.000045 5 C 0.000023 0.000000 0.000000 0.000000 0.000000 -0.000007 6 C 0.000072 -0.000001 0.000000 0.000000 0.000000 -0.000295 7 C -0.007356 0.000306 -0.000005 -0.000012 0.000025 0.001047 8 H 0.004735 -0.000137 0.000009 0.000003 0.000003 0.000824 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000003 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000197 -0.000021 0.000000 0.000001 -0.000001 0.000036 13 C 5.036838 0.358834 -0.027802 -0.033617 -0.034449 0.371033 14 C 0.358834 5.093316 0.368758 0.372416 0.373530 -0.038987 15 H -0.027802 0.368758 0.581225 -0.030097 -0.030559 -0.003049 16 H -0.033617 0.372416 -0.030097 0.575212 -0.031347 0.004910 17 H -0.034449 0.373530 -0.030559 -0.031347 0.580174 -0.004600 18 H 0.371033 -0.038987 -0.003049 0.004910 -0.004600 0.604388 19 H 0.364935 -0.038846 -0.002661 -0.003748 0.004913 -0.036123 20 C -0.038420 -0.003823 0.000073 0.001387 -0.000237 0.004806 21 C 0.004976 0.000066 0.000001 -0.000139 -0.000037 -0.000136 22 H 0.000017 -0.000010 0.000000 0.000004 0.000003 -0.000002 23 H -0.000128 0.000001 0.000000 0.000009 0.000000 0.000002 24 H -0.000032 -0.000004 0.000000 0.000001 0.000001 0.000000 25 C -0.006714 -0.000161 -0.000008 0.000224 0.000020 0.000072 26 H 0.001029 0.000166 -0.000014 0.000112 -0.000003 -0.000084 27 H -0.000146 -0.000003 0.000001 0.000000 0.000000 -0.000022 28 H 0.000096 -0.000015 0.000000 -0.000008 0.000000 0.000001 29 H -0.005983 0.001574 -0.000123 0.005109 0.000229 -0.000024 30 H -0.053996 -0.006448 0.000048 -0.000163 0.006743 -0.002282 19 20 21 22 23 24 1 C -0.031257 0.360684 -0.044145 -0.002753 0.004454 -0.007532 2 C -0.006621 -0.034600 -0.007999 -0.001392 0.000268 0.003846 3 C -0.000162 -0.005574 -0.001549 0.000075 0.000120 0.004678 4 C 0.000011 -0.000180 -0.000656 0.000051 0.000007 0.000677 5 C -0.000004 0.000061 0.000020 0.000001 -0.000001 -0.000006 6 C 0.000123 -0.000055 0.000016 -0.000002 -0.000002 -0.000085 7 C 0.001932 -0.006660 -0.000191 0.000007 0.000005 0.000066 8 H 0.002162 0.000122 0.000051 -0.000002 0.000001 -0.000012 9 H 0.000002 -0.000001 0.000000 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 11 H 0.000000 -0.000001 -0.000003 -0.000004 0.000000 -0.000015 12 H -0.000001 -0.000101 0.000764 0.001825 0.000026 -0.000527 13 C 0.364935 -0.038420 0.004976 0.000017 -0.000128 -0.000032 14 C -0.038846 -0.003823 0.000066 -0.000010 0.000001 -0.000004 15 H -0.002661 0.000073 0.000001 0.000000 0.000000 0.000000 16 H -0.003748 0.001387 -0.000139 0.000004 0.000009 0.000001 17 H 0.004913 -0.000237 -0.000037 0.000003 0.000000 0.000001 18 H -0.036123 0.004806 -0.000136 -0.000002 0.000002 0.000000 19 H 0.607952 -0.009238 0.000043 0.000004 0.000000 0.000000 20 C -0.009238 4.897149 0.372643 -0.032157 -0.027532 -0.031012 21 C 0.000043 0.372643 5.146803 0.364187 0.362662 0.369193 22 H 0.000004 -0.032157 0.364187 0.591612 -0.030464 -0.030305 23 H 0.000000 -0.027532 0.362662 -0.030464 0.589587 -0.030402 24 H 0.000000 -0.031012 0.369193 -0.030305 -0.030402 0.564261 25 C 0.003359 0.373975 -0.060154 0.005383 -0.003599 -0.005027 26 H 0.004255 -0.030458 0.005249 -0.000186 -0.000034 -0.000010 27 H 0.000015 -0.032363 -0.005035 -0.000031 -0.000327 0.004892 28 H -0.000152 -0.029406 -0.004630 0.000025 0.004365 -0.000365 29 H -0.000037 0.371854 -0.045948 -0.002577 -0.004264 0.005368 30 H 0.006260 -0.040875 -0.007492 0.005228 0.000082 -0.000191 25 26 27 28 29 30 1 C -0.043439 -0.003254 -0.007173 0.004527 -0.043656 0.363353 2 C -0.011155 -0.000265 0.004218 0.000217 0.005266 -0.046453 3 C -0.000087 -0.000006 0.000019 -0.000004 0.000014 -0.008692 4 C 0.000042 -0.000001 -0.000073 -0.000002 0.000007 0.000489 5 C 0.000008 0.000000 -0.000022 0.000000 0.000000 -0.000018 6 C -0.000468 0.000016 0.000571 0.000004 0.000005 -0.000198 7 C -0.000452 0.000116 0.005493 0.000031 -0.000016 0.006024 8 H 0.000616 0.000188 0.000012 0.000029 -0.000061 0.000080 9 H -0.000001 0.000000 -0.000017 0.000000 0.000000 0.000004 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 -0.000001 0.000000 0.000000 -0.000012 12 H 0.000085 -0.000001 -0.000017 0.000001 -0.000090 0.006988 13 C -0.006714 0.001029 -0.000146 0.000096 -0.005983 -0.053996 14 C -0.000161 0.000166 -0.000003 -0.000015 0.001574 -0.006448 15 H -0.000008 -0.000014 0.000001 0.000000 -0.000123 0.000048 16 H 0.000224 0.000112 0.000000 -0.000008 0.005109 -0.000163 17 H 0.000020 -0.000003 0.000000 0.000000 0.000229 0.006743 18 H 0.000072 -0.000084 -0.000022 0.000001 -0.000024 -0.002282 19 H 0.003359 0.004255 0.000015 -0.000152 -0.000037 0.006260 20 C 0.373975 -0.030458 -0.032363 -0.029406 0.371854 -0.040875 21 C -0.060154 0.005249 -0.005035 -0.004630 -0.045948 -0.007492 22 H 0.005383 -0.000186 -0.000031 0.000025 -0.002577 0.005228 23 H -0.003599 -0.000034 -0.000327 0.004365 -0.004264 0.000082 24 H -0.005027 -0.000010 0.004892 -0.000365 0.005368 -0.000191 25 C 5.139177 0.364986 0.368336 0.366671 -0.046841 0.005835 26 H 0.364986 0.586399 -0.029698 -0.030988 -0.003251 -0.000046 27 H 0.368336 -0.029698 0.564450 -0.030093 0.005521 0.000011 28 H 0.366671 -0.030988 -0.030093 0.585533 -0.003560 -0.000134 29 H -0.046841 -0.003251 0.005521 -0.003560 0.643337 -0.003980 30 H 0.005835 -0.000046 0.000011 -0.000134 -0.003980 0.651416 Mulliken charges: 1 1 C -0.153436 2 C 0.189665 3 C -0.189552 4 C -0.120963 5 C -0.125996 6 C -0.126389 7 C -0.184542 8 H 0.120421 9 H 0.120260 10 H 0.118749 11 H 0.119994 12 H 0.118193 13 C -0.261449 14 C -0.445440 15 H 0.140516 16 H 0.144467 17 H 0.140353 18 H 0.136742 19 H 0.132886 20 C -0.060063 21 C -0.448561 22 H 0.131462 23 H 0.135159 24 H 0.152542 25 C -0.450684 26 H 0.135784 27 H 0.151481 28 H 0.137856 29 H 0.122127 30 H 0.118420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035016 2 C 0.189665 3 C -0.071359 4 C -0.000970 5 C -0.007247 6 C -0.006129 7 C -0.064122 13 C 0.008178 14 C -0.020104 20 C 0.062065 21 C -0.029398 25 C -0.025564 Electronic spatial extent (au): = 2301.6659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2346 Y= 0.0001 Z= 0.0150 Tot= 0.2351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -72.5946 YY= -76.2064 ZZ= -73.5009 XY= 0.3876 XZ= 0.1174 YZ= -2.0149 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5060 YY= -2.1058 ZZ= 0.5997 XY= 0.3876 XZ= 0.1174 YZ= -2.0149 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.9368 YYY= -0.3922 ZZZ= -2.4248 XYY= -4.5101 XXY= 1.6456 XXZ= 1.9541 XZZ= 2.8180 YZZ= -1.1050 YYZ= 2.5600 XYZ= -4.7943 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1862.3262 YYYY= -783.5706 ZZZZ= -483.5282 XXXY= -2.7797 XXXZ= -3.6051 YYYX= 2.4474 YYYZ= 3.9997 ZZZX= 3.6203 ZZZY= -12.6752 XXYY= -455.7930 XXZZ= -394.8226 YYZZ= -208.7089 XXYZ= -15.7122 YYXZ= -0.6787 ZZXY= 0.6962 N-N= 7.143353902763D+02 E-N=-2.511107783317D+03 KE= 4.639653539029D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007701008 -0.009398025 -0.003375501 2 6 0.000328407 -0.005461881 -0.059144226 3 6 0.059199492 -0.002396695 -0.032706897 4 6 0.060744517 0.001203859 0.033177087 5 6 0.000280977 0.002842608 0.071541308 6 6 -0.057233883 0.001710853 0.036434047 7 6 -0.063395931 0.000288248 -0.029484812 8 1 0.008373881 -0.000872119 0.002729045 9 1 0.007564202 -0.000563079 -0.005675852 10 1 -0.000232130 -0.000929513 -0.008797655 11 1 -0.007863405 -0.000720371 -0.004232145 12 1 -0.008308194 -0.000769136 0.002891427 13 6 -0.009884274 -0.005510576 0.000139701 14 6 -0.001416052 -0.001479814 -0.009039816 15 1 0.008309561 0.006329505 0.003928900 16 1 -0.000026981 -0.008957685 0.005950780 17 1 -0.008351410 0.005949037 0.001262407 18 1 -0.000303178 0.011923605 -0.003473307 19 1 0.008972589 -0.005904746 0.000209219 20 6 0.004760100 0.011492340 -0.012749050 21 6 0.009848359 0.005807860 0.001870644 22 1 -0.008033131 0.004622823 0.003598331 23 1 -0.002453847 -0.009367102 0.003523329 24 1 0.000578705 -0.002591445 -0.011869407 25 6 -0.011107049 0.006663174 0.001188985 26 1 0.008527452 0.003443286 0.005320526 27 1 0.000333927 -0.002026528 -0.011477800 28 1 0.000215356 -0.010706701 0.003723856 29 1 -0.001107870 -0.001937888 0.010741229 30 1 -0.006021198 0.007316106 0.003795646 ------------------------------------------------------------------- Cartesian Forces: Max 0.071541308 RMS 0.018406185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062506845 RMS 0.012531670 Search for a local minimum. Step number 1 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00248 0.00279 Eigenvalues --- 0.00463 0.01836 0.02805 0.02827 0.02832 Eigenvalues --- 0.02847 0.02854 0.02867 0.02868 0.02873 Eigenvalues --- 0.03184 0.03200 0.03352 0.04444 0.04734 Eigenvalues --- 0.04810 0.05184 0.05209 0.05270 0.05278 Eigenvalues --- 0.05385 0.05464 0.05508 0.05898 0.08421 Eigenvalues --- 0.12280 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16593 0.17660 0.17850 0.18834 0.21942 Eigenvalues --- 0.21999 0.22000 0.23469 0.24996 0.27611 Eigenvalues --- 0.28138 0.28296 0.28597 0.28801 0.30088 Eigenvalues --- 0.31813 0.31851 0.31867 0.32095 0.32104 Eigenvalues --- 0.32155 0.32158 0.32200 0.32232 0.32254 Eigenvalues --- 0.32259 0.32282 0.32289 0.33304 0.33375 Eigenvalues --- 0.33403 0.33414 0.33507 0.49913 0.50211 Eigenvalues --- 0.55949 0.56440 0.56797 0.56986 RFO step: Lambda=-4.47832229D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07992598 RMS(Int)= 0.00093064 Iteration 2 RMS(Cart)= 0.00134570 RMS(Int)= 0.00008095 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00008095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87788 0.00673 0.00000 0.01948 0.01948 2.89736 R2 2.91837 0.00094 0.00000 0.00287 0.00287 2.92124 R3 2.92998 0.00722 0.00000 0.02252 0.02252 2.95249 R4 2.11088 -0.00938 0.00000 -0.02579 -0.02579 2.08508 R5 2.54627 0.06074 0.00000 0.10113 0.10115 2.64742 R6 2.54232 0.06251 0.00000 0.10320 0.10321 2.64553 R7 2.53370 0.06188 0.00000 0.10069 0.10070 2.63440 R8 2.08330 -0.00863 0.00000 -0.02276 -0.02276 2.06054 R9 2.53339 0.06164 0.00000 0.10027 0.10026 2.63366 R10 2.08397 -0.00894 0.00000 -0.02363 -0.02363 2.06034 R11 2.53549 0.06009 0.00000 0.09804 0.09802 2.63352 R12 2.08350 -0.00883 0.00000 -0.02332 -0.02332 2.06018 R13 2.53710 0.06065 0.00000 0.09915 0.09915 2.63624 R14 2.08522 -0.00942 0.00000 -0.02493 -0.02493 2.06029 R15 2.08169 -0.00869 0.00000 -0.02287 -0.02287 2.05882 R16 2.90852 -0.00268 0.00000 -0.00809 -0.00809 2.90043 R17 2.11118 -0.01200 0.00000 -0.03303 -0.03303 2.07815 R18 2.10655 -0.01060 0.00000 -0.02898 -0.02898 2.07757 R19 2.10556 -0.01116 0.00000 -0.03047 -0.03047 2.07509 R20 2.10318 -0.01073 0.00000 -0.02919 -0.02919 2.07399 R21 2.10421 -0.01029 0.00000 -0.02803 -0.02803 2.07618 R22 2.91495 -0.00162 0.00000 -0.00495 -0.00495 2.91000 R23 2.90419 -0.00011 0.00000 -0.00032 -0.00032 2.90387 R24 2.11187 -0.01068 0.00000 -0.02943 -0.02943 2.08243 R25 2.10372 -0.00986 0.00000 -0.02684 -0.02684 2.07688 R26 2.10331 -0.01009 0.00000 -0.02744 -0.02744 2.07587 R27 2.10562 -0.01213 0.00000 -0.03310 -0.03310 2.07251 R28 2.10381 -0.01048 0.00000 -0.02854 -0.02854 2.07528 R29 2.10480 -0.01161 0.00000 -0.03166 -0.03166 2.07314 R30 2.10671 -0.01126 0.00000 -0.03080 -0.03080 2.07591 A1 1.98020 -0.00510 0.00000 -0.02191 -0.02160 1.95860 A2 1.93051 0.01122 0.00000 0.04994 0.04986 1.98037 A3 1.86412 -0.00212 0.00000 -0.00722 -0.00710 1.85702 A4 1.99268 -0.00651 0.00000 -0.02763 -0.02746 1.96522 A5 1.81885 0.00481 0.00000 0.02043 0.02022 1.83906 A6 1.86546 -0.00251 0.00000 -0.01483 -0.01482 1.85064 A7 2.09353 0.00217 0.00000 0.00758 0.00753 2.10106 A8 2.13403 -0.00130 0.00000 -0.00418 -0.00423 2.12980 A9 2.05551 -0.00086 0.00000 -0.00320 -0.00319 2.05232 A10 2.11887 0.00022 0.00000 0.00095 0.00096 2.11984 A11 2.09382 -0.00185 0.00000 -0.00893 -0.00897 2.08485 A12 2.07037 0.00164 0.00000 0.00815 0.00812 2.07848 A13 2.09427 0.00045 0.00000 0.00210 0.00209 2.09637 A14 2.09099 -0.00023 0.00000 -0.00106 -0.00107 2.08992 A15 2.09786 -0.00021 0.00000 -0.00095 -0.00096 2.09690 A16 2.08540 -0.00102 0.00000 -0.00362 -0.00364 2.08176 A17 2.09903 0.00056 0.00000 0.00208 0.00208 2.10111 A18 2.09875 0.00046 0.00000 0.00156 0.00157 2.10031 A19 2.09485 0.00098 0.00000 0.00349 0.00347 2.09832 A20 2.09026 0.00051 0.00000 0.00317 0.00317 2.09343 A21 2.09802 -0.00149 0.00000 -0.00659 -0.00659 2.09143 A22 2.11719 0.00022 0.00000 0.00033 0.00033 2.11753 A23 2.10088 -0.00162 0.00000 -0.00746 -0.00748 2.09339 A24 2.06495 0.00141 0.00000 0.00730 0.00728 2.07222 A25 1.98251 0.00068 0.00000 0.00471 0.00470 1.98721 A26 1.90648 -0.00210 0.00000 -0.01312 -0.01317 1.89331 A27 1.93322 0.00054 0.00000 0.00255 0.00253 1.93574 A28 1.87256 0.00222 0.00000 0.01609 0.01612 1.88869 A29 1.89884 -0.00054 0.00000 -0.00071 -0.00072 1.89812 A30 1.86572 -0.00083 0.00000 -0.01005 -0.01009 1.85563 A31 1.93068 0.00021 0.00000 0.00198 0.00198 1.93266 A32 1.95918 0.00067 0.00000 0.00301 0.00301 1.96219 A33 1.94362 -0.00058 0.00000 -0.00352 -0.00352 1.94010 A34 1.86909 -0.00016 0.00000 0.00047 0.00046 1.86956 A35 1.87332 0.00030 0.00000 0.00196 0.00196 1.87528 A36 1.88412 -0.00045 0.00000 -0.00389 -0.00389 1.88023 A37 1.94795 0.00308 0.00000 0.01986 0.01989 1.96784 A38 2.00660 -0.00272 0.00000 -0.00961 -0.00999 1.99661 A39 1.88615 -0.00155 0.00000 -0.02011 -0.02015 1.86600 A40 1.89509 0.00146 0.00000 0.01460 0.01457 1.90965 A41 1.85038 -0.00106 0.00000 -0.00437 -0.00423 1.84614 A42 1.86966 0.00075 0.00000 -0.00141 -0.00158 1.86807 A43 1.94605 0.00093 0.00000 0.00462 0.00463 1.95068 A44 1.94421 -0.00307 0.00000 -0.01471 -0.01469 1.92951 A45 1.95014 0.00071 0.00000 0.00307 0.00307 1.95321 A46 1.86340 0.00131 0.00000 0.00708 0.00710 1.87050 A47 1.88991 -0.00102 0.00000 -0.00547 -0.00547 1.88444 A48 1.86589 0.00122 0.00000 0.00576 0.00576 1.87166 A49 1.96435 0.00064 0.00000 0.00268 0.00268 1.96703 A50 1.94861 0.00027 0.00000 0.00045 0.00045 1.94906 A51 1.92821 -0.00169 0.00000 -0.00698 -0.00697 1.92124 A52 1.89467 -0.00107 0.00000 -0.00751 -0.00751 1.88715 A53 1.85794 0.00096 0.00000 0.00626 0.00627 1.86420 A54 1.86517 0.00095 0.00000 0.00550 0.00550 1.87067 D1 2.45515 0.00068 0.00000 -0.01301 -0.01292 2.44223 D2 -0.70379 0.00153 0.00000 0.00043 0.00053 -0.70326 D3 -1.56264 -0.00280 0.00000 -0.02601 -0.02615 -1.58879 D4 1.56161 -0.00196 0.00000 -0.01257 -0.01270 1.54891 D5 0.46120 -0.00116 0.00000 -0.02179 -0.02177 0.43944 D6 -2.69773 -0.00031 0.00000 -0.00835 -0.00832 -2.70605 D7 -2.82656 0.00187 0.00000 0.00521 0.00538 -2.82118 D8 -0.73698 0.00365 0.00000 0.01951 0.01963 -0.71735 D9 1.31353 0.00168 0.00000 0.00075 0.00091 1.31444 D10 1.22299 -0.00356 0.00000 -0.02086 -0.02103 1.20196 D11 -2.97061 -0.00177 0.00000 -0.00656 -0.00679 -2.97740 D12 -0.92011 -0.00375 0.00000 -0.02532 -0.02550 -0.94561 D13 -0.80569 -0.00026 0.00000 -0.00183 -0.00177 -0.80746 D14 1.28389 0.00152 0.00000 0.01247 0.01248 1.29637 D15 -2.94879 -0.00046 0.00000 -0.00629 -0.00624 -2.95503 D16 1.07098 0.00277 0.00000 0.02401 0.02410 1.09508 D17 -1.09724 0.00038 0.00000 -0.00474 -0.00456 -1.10180 D18 3.09898 0.00228 0.00000 0.01769 0.01767 3.11664 D19 -2.95347 0.00010 0.00000 0.01435 0.01416 -2.93931 D20 1.16149 -0.00229 0.00000 -0.01439 -0.01450 1.14699 D21 -0.92547 -0.00039 0.00000 0.00803 0.00772 -0.91775 D22 -0.95203 0.00087 0.00000 0.01500 0.01514 -0.93689 D23 -3.12025 -0.00152 0.00000 -0.01374 -0.01352 -3.13378 D24 1.07597 0.00038 0.00000 0.00868 0.00870 1.08467 D25 3.10203 0.00095 0.00000 0.01389 0.01390 3.11594 D26 -0.02217 0.00008 0.00000 0.00228 0.00234 -0.01982 D27 -0.02299 0.00014 0.00000 0.00107 0.00106 -0.02193 D28 3.13600 -0.00072 0.00000 -0.01055 -0.01050 3.12550 D29 -3.10387 -0.00094 0.00000 -0.01364 -0.01356 -3.11743 D30 0.01760 -0.00019 0.00000 -0.00361 -0.00360 0.01400 D31 0.02074 -0.00008 0.00000 -0.00037 -0.00037 0.02037 D32 -3.14098 0.00067 0.00000 0.00965 0.00959 -3.13139 D33 0.00773 -0.00001 0.00000 0.00010 0.00011 0.00784 D34 -3.12166 -0.00064 0.00000 -0.00851 -0.00852 -3.13019 D35 3.13216 0.00081 0.00000 0.01140 0.01146 -3.13956 D36 0.00277 0.00019 0.00000 0.00278 0.00283 0.00559 D37 0.01039 -0.00016 0.00000 -0.00194 -0.00193 0.00845 D38 -3.12726 -0.00050 0.00000 -0.00690 -0.00691 -3.13418 D39 3.13973 0.00047 0.00000 0.00671 0.00673 -3.13672 D40 0.00208 0.00013 0.00000 0.00175 0.00176 0.00384 D41 -0.01257 0.00021 0.00000 0.00262 0.00260 -0.00997 D42 3.14025 -0.00033 0.00000 -0.00483 -0.00486 3.13539 D43 3.12508 0.00055 0.00000 0.00758 0.00758 3.13266 D44 -0.00528 0.00002 0.00000 0.00013 0.00012 -0.00517 D45 -0.00329 -0.00009 0.00000 -0.00147 -0.00147 -0.00476 D46 -3.12516 -0.00079 0.00000 -0.01113 -0.01115 -3.13631 D47 3.12702 0.00046 0.00000 0.00607 0.00605 3.13307 D48 0.00515 -0.00024 0.00000 -0.00359 -0.00363 0.00152 D49 -3.13664 -0.00069 0.00000 -0.00635 -0.00633 3.14021 D50 -1.05003 -0.00031 0.00000 -0.00240 -0.00238 -1.05241 D51 1.06484 -0.00083 0.00000 -0.00782 -0.00780 1.05704 D52 1.03779 -0.00001 0.00000 -0.00397 -0.00400 1.03379 D53 3.12439 0.00037 0.00000 -0.00002 -0.00004 3.12435 D54 -1.04392 -0.00015 0.00000 -0.00544 -0.00546 -1.04938 D55 -0.97474 0.00008 0.00000 -0.00027 -0.00027 -0.97501 D56 1.11186 0.00046 0.00000 0.00369 0.00369 1.11556 D57 -3.05645 -0.00007 0.00000 -0.00173 -0.00173 -3.05818 D58 0.93781 -0.00042 0.00000 -0.01254 -0.01264 0.92517 D59 3.01761 -0.00021 0.00000 -0.01034 -0.01045 3.00716 D60 -1.17988 -0.00026 0.00000 -0.01094 -0.01104 -1.19092 D61 -3.11577 -0.00059 0.00000 0.00060 0.00074 -3.11503 D62 -1.03597 -0.00038 0.00000 0.00280 0.00293 -1.03304 D63 1.04973 -0.00044 0.00000 0.00221 0.00234 1.05207 D64 -1.11188 0.00043 0.00000 0.00366 0.00364 -1.10824 D65 0.96792 0.00065 0.00000 0.00586 0.00583 0.97375 D66 3.05362 0.00059 0.00000 0.00527 0.00524 3.05886 D67 -1.06412 0.00270 0.00000 0.02900 0.02897 -1.03515 D68 1.07179 0.00197 0.00000 0.02148 0.02145 1.09324 D69 -3.13831 0.00222 0.00000 0.02407 0.02404 -3.11428 D70 3.02324 -0.00056 0.00000 -0.00220 -0.00215 3.02108 D71 -1.12403 -0.00129 0.00000 -0.00973 -0.00968 -1.13371 D72 0.94904 -0.00104 0.00000 -0.00714 -0.00708 0.94196 D73 1.03196 -0.00042 0.00000 -0.00353 -0.00355 1.02841 D74 -3.11531 -0.00115 0.00000 -0.01105 -0.01107 -3.12638 D75 -1.04223 -0.00090 0.00000 -0.00846 -0.00848 -1.05071 Item Value Threshold Converged? Maximum Force 0.062507 0.000450 NO RMS Force 0.012532 0.000300 NO Maximum Displacement 0.304225 0.001800 NO RMS Displacement 0.079691 0.001200 NO Predicted change in Energy=-2.445398D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022763 0.028200 0.002667 2 6 0 0.014868 0.000668 1.535617 3 6 0 1.219604 -0.032229 2.249902 4 6 0 1.239305 -0.027193 3.643819 5 6 0 0.044016 0.001729 4.359894 6 6 0 -1.165202 0.015157 3.667270 7 6 0 -1.175546 0.011772 2.272272 8 1 0 -2.134615 0.027553 1.755641 9 1 0 -2.106834 0.031916 4.216551 10 1 0 0.054392 0.012752 5.449987 11 1 0 2.193345 -0.042595 4.171357 12 1 0 2.164607 -0.056942 1.706477 13 6 0 -1.084482 -0.863961 -0.603733 14 6 0 -0.853015 -1.225303 -2.077365 15 1 0 -1.666493 -1.859128 -2.454613 16 1 0 -0.807599 -0.339343 -2.723534 17 1 0 0.085292 -1.782053 -2.206522 18 1 0 -1.135869 -1.797580 -0.024872 19 1 0 -2.069952 -0.386181 -0.507523 20 6 0 0.023980 1.472307 -0.593671 21 6 0 1.283426 2.272569 -0.213297 22 1 0 2.204017 1.726524 -0.462754 23 1 0 1.313916 3.225782 -0.758422 24 1 0 1.310022 2.509389 0.857226 25 6 0 -1.227178 2.298802 -0.257759 26 1 0 -2.153343 1.830981 -0.617455 27 1 0 -1.325512 2.464257 0.822282 28 1 0 -1.165090 3.287197 -0.733133 29 1 0 0.056092 1.366383 -1.690075 30 1 0 0.974669 -0.432374 -0.312275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533218 0.000000 3 C 2.546791 1.400954 0.000000 4 C 3.839405 2.438142 1.394065 0.000000 5 C 4.357360 2.824428 2.415622 1.393670 0.000000 6 C 3.852369 2.436538 2.774613 2.404994 1.393598 7 C 2.566578 1.399953 2.395659 2.777439 2.417767 8 H 2.779784 2.160882 3.390966 3.866723 3.395472 9 H 4.721442 3.419064 3.864843 3.395315 2.155832 10 H 5.447434 3.914588 3.405920 2.160523 1.090198 11 H 4.700470 3.419759 2.154128 1.090287 2.158038 12 H 2.738196 2.157288 1.090391 2.147176 3.397201 13 C 1.545854 2.555969 3.760827 4.913437 5.163383 14 C 2.581624 3.912782 4.944129 6.208479 6.614271 15 H 3.528997 4.712511 5.813741 6.999323 7.268160 16 H 2.873458 4.351142 5.379492 6.695554 7.142587 17 H 2.856824 4.145681 4.920190 6.215929 6.804514 18 H 2.162558 2.644432 3.720123 4.715402 4.884242 19 H 2.193503 2.944579 4.306953 5.321061 5.320816 20 C 1.562391 2.588372 3.432062 4.656376 5.167283 21 C 2.583236 3.135199 3.373947 4.490902 5.254230 22 H 2.803354 3.429933 3.379465 4.568384 5.558638 23 H 3.531411 4.165513 4.435487 5.474225 6.180965 24 H 2.922945 2.903673 2.899576 3.768865 4.489968 25 C 2.604958 3.168643 4.208184 5.168763 5.311799 26 H 2.893096 3.561868 4.803130 5.755113 5.740083 27 H 2.902410 2.893913 3.840332 4.554852 4.522648 28 H 3.545907 4.164229 5.060025 5.993664 6.180223 29 H 2.158059 3.503137 4.339734 5.638481 6.201980 30 H 1.103378 2.126840 2.604776 3.985584 4.783694 6 7 8 9 10 6 C 0.000000 7 C 1.395041 0.000000 8 H 2.143418 1.089481 0.000000 9 H 1.090257 2.155904 2.461070 0.000000 10 H 2.159976 3.407436 4.294201 2.488499 0.000000 11 H 3.396657 3.867674 4.956999 4.301062 2.492605 12 H 3.864912 3.388432 4.300334 4.955157 4.297876 13 C 4.361288 3.007758 2.732073 5.008287 6.221992 14 C 5.885323 4.533621 4.231322 6.539575 7.682265 15 H 6.421970 5.107322 4.637343 6.947977 8.303499 16 H 6.410611 5.021628 4.686000 7.070405 8.226388 17 H 6.268584 4.986694 4.888906 7.025082 7.864123 18 H 4.113245 2.924414 2.738399 4.720116 5.887963 19 H 4.290517 2.947132 2.301580 4.742683 6.337500 20 C 4.657581 3.433024 3.502301 5.454661 6.217478 21 C 5.113755 4.163628 4.538703 6.011484 6.220136 22 H 5.597992 4.673563 5.160573 6.584150 6.520614 23 H 6.003407 5.070738 5.333062 6.830276 7.103120 24 H 4.499363 3.797169 4.339606 5.394241 5.376175 25 C 4.541446 3.410899 3.167933 5.092349 6.280670 26 H 4.757363 3.551919 2.980652 5.158140 6.707749 27 H 3.757359 2.853006 2.731910 4.248271 5.415687 28 H 5.483593 4.445332 4.214173 5.998592 7.102120 29 H 5.658491 4.364871 4.297048 6.430185 7.267242 30 H 4.540497 3.391249 3.762374 5.497408 5.852240 11 12 13 14 15 11 H 0.000000 12 H 2.465089 0.000000 13 C 5.849810 4.067546 0.000000 14 C 7.051640 4.978811 1.534840 0.000000 15 H 7.880458 5.936318 2.180562 1.098089 0.000000 16 H 7.525507 5.342168 2.201237 1.097507 1.766286 17 H 6.938800 4.755115 2.186366 1.098668 1.770944 18 H 5.636663 4.113458 1.099711 2.149473 2.487769 19 H 6.339216 4.789748 1.099400 2.156262 2.474574 20 C 5.450373 3.494506 2.585911 3.201181 4.173639 21 C 5.041143 3.144620 3.949336 4.502692 5.549455 22 H 4.960330 2.808535 4.188642 4.545954 5.639616 23 H 5.979833 4.192336 4.743653 5.123217 6.133206 24 H 4.275083 2.835066 4.387202 5.219049 6.237938 25 C 6.066233 4.572960 3.184829 3.983752 4.723087 26 H 6.733253 5.254484 2.899201 3.628093 4.150793 27 H 5.466531 4.395358 3.628863 4.716360 5.435620 28 H 6.813268 5.312424 4.153957 4.718792 5.449731 29 H 6.396050 4.243614 2.730473 2.773680 3.735738 30 H 4.662623 2.373239 2.123986 2.661711 3.687950 16 17 18 19 20 16 H 0.000000 17 H 1.773688 0.000000 18 H 3.084963 2.500215 0.000000 19 H 2.550771 3.078983 1.759974 0.000000 20 C 2.917176 3.632617 3.515813 2.801061 0.000000 21 C 4.182794 4.674231 4.738630 4.289599 1.539906 22 H 4.295204 4.454194 4.875028 4.767844 2.198711 23 H 4.590491 5.355831 5.636818 4.955783 2.183061 24 H 5.041968 5.413224 5.030950 4.655221 2.198760 25 C 3.635368 4.708889 4.104013 2.825205 1.536661 26 H 3.310121 4.537691 3.814821 2.221451 2.206796 27 H 4.549859 5.403256 4.349355 3.232269 2.193174 28 H 4.152263 5.425092 5.133950 3.789905 2.174204 29 H 2.173361 3.190645 3.768864 2.998328 1.101977 30 H 2.999884 2.490140 2.529972 3.051224 2.147278 21 22 23 24 25 21 C 0.000000 22 H 1.099037 0.000000 23 H 1.098502 1.768467 0.000000 24 H 1.096728 1.776078 1.767358 0.000000 25 C 2.511135 3.484627 2.750838 2.779375 0.000000 26 H 3.488513 4.361357 3.739950 3.824895 1.098189 27 H 2.813490 3.827942 3.169404 2.636152 1.097057 28 H 2.700912 3.722860 2.479895 3.043092 1.098526 29 H 2.123299 2.499921 2.430528 3.060645 2.137222 30 H 2.724307 2.488933 3.700844 3.183420 3.508622 26 27 28 29 30 26 H 0.000000 27 H 1.777410 0.000000 28 H 1.763687 1.766998 0.000000 29 H 2.499594 3.070194 2.469119 0.000000 30 H 3.873031 3.868917 4.311716 2.444922 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.941536 -0.188572 -0.482005 2 6 0 0.574943 -0.227852 -0.259500 3 6 0 1.441843 0.377497 -1.178580 4 6 0 2.822112 0.381526 -0.982980 5 6 0 3.370821 -0.233151 0.141035 6 6 0 2.526171 -0.857550 1.056900 7 6 0 1.145942 -0.855209 0.854166 8 1 0 0.507987 -1.346341 1.588178 9 1 0 2.944213 -1.346778 1.936989 10 1 0 4.449061 -0.226661 0.301936 11 1 0 3.470162 0.870228 -1.710940 12 1 0 1.030616 0.861724 -2.064791 13 6 0 -1.621210 -1.527377 -0.114165 14 6 0 -3.021178 -1.699727 -0.719245 15 1 0 -3.454622 -2.665512 -0.427379 16 1 0 -3.718915 -0.919530 -0.389128 17 1 0 -2.984764 -1.673317 -1.816992 18 1 0 -0.987309 -2.350632 -0.474422 19 1 0 -1.690611 -1.645494 0.976666 20 6 0 -1.636699 1.041039 0.185731 21 6 0 -1.153742 2.384353 -0.391824 22 1 0 -1.239370 2.411370 -1.487187 23 1 0 -1.758472 3.212884 0.001297 24 1 0 -0.109256 2.591035 -0.128874 25 6 0 -1.529587 1.075884 1.718258 26 1 0 -1.972648 0.190969 2.194329 27 1 0 -0.486884 1.155751 2.049807 28 1 0 -2.063784 1.950461 2.113867 29 1 0 -2.708642 0.976661 -0.061546 30 1 0 -1.094048 -0.071984 -1.568554 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3689526 0.6177649 0.5511220 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 702.8366503091 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.54D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.016447 0.005595 -0.021599 Ang= -3.18 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.128242029 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001860867 -0.002398208 0.002016931 2 6 0.000132277 0.000771943 -0.005827157 3 6 0.003967577 0.000338002 -0.001284209 4 6 0.002982398 0.000238003 0.001564131 5 6 -0.000075595 -0.000049201 0.003958087 6 6 -0.002343924 0.000077604 0.001763941 7 6 -0.005409549 0.001405129 -0.000277709 8 1 0.002115175 -0.000290826 0.000727395 9 1 0.001581654 -0.000141878 -0.001412579 10 1 0.000008232 -0.000332270 -0.002237939 11 1 -0.001798589 -0.000283539 -0.001092107 12 1 -0.001837729 -0.000132289 0.000353787 13 6 -0.001798952 -0.002271679 -0.001966570 14 6 -0.000672228 -0.000401639 -0.001592107 15 1 0.000944599 0.000531986 0.000696755 16 1 -0.000022833 -0.001080079 0.000801536 17 1 -0.000607908 0.000947138 0.000145964 18 1 -0.000438999 0.001821321 -0.000131953 19 1 0.001439984 -0.000867720 0.000965919 20 6 0.001849996 0.005117391 -0.001555594 21 6 0.001806748 -0.000117159 0.000093910 22 1 -0.001187567 0.000023759 0.000689069 23 1 -0.000792160 -0.001198235 0.000272677 24 1 -0.000030830 -0.001085063 -0.000317311 25 6 -0.002525232 0.001288975 -0.000438562 26 1 0.001339890 0.000000609 0.001087483 27 1 0.000191648 -0.000834073 -0.000654425 28 1 0.000299152 -0.001249209 0.000240673 29 1 -0.000704770 -0.002100216 0.002102426 30 1 -0.000273332 0.002271424 0.001307537 ------------------------------------------------------------------- Cartesian Forces: Max 0.005827157 RMS 0.001678398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003791064 RMS 0.000891070 Search for a local minimum. Step number 2 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-02 DEPred=-2.45D-02 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0978D-01 Trust test= 9.18D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00248 0.00279 Eigenvalues --- 0.00463 0.01834 0.02805 0.02827 0.02832 Eigenvalues --- 0.02847 0.02854 0.02867 0.02868 0.02873 Eigenvalues --- 0.03082 0.03216 0.03305 0.04561 0.04719 Eigenvalues --- 0.04906 0.05105 0.05212 0.05259 0.05270 Eigenvalues --- 0.05451 0.05454 0.05531 0.05774 0.08480 Eigenvalues --- 0.12335 0.15975 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16996 0.17765 0.17904 0.19090 0.21921 Eigenvalues --- 0.21998 0.22000 0.23473 0.25010 0.27648 Eigenvalues --- 0.28117 0.28287 0.28599 0.28801 0.30097 Eigenvalues --- 0.31744 0.31841 0.31861 0.32076 0.32099 Eigenvalues --- 0.32151 0.32177 0.32216 0.32239 0.32252 Eigenvalues --- 0.32269 0.32286 0.32289 0.33196 0.33336 Eigenvalues --- 0.33388 0.33411 0.33490 0.50301 0.50592 Eigenvalues --- 0.56000 0.56541 0.56962 0.58832 RFO step: Lambda=-1.02801895D-03 EMin= 2.29986299D-03 Quartic linear search produced a step of 0.04787. Iteration 1 RMS(Cart)= 0.05140284 RMS(Int)= 0.00117827 Iteration 2 RMS(Cart)= 0.00155195 RMS(Int)= 0.00004181 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00004180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89736 -0.00379 0.00093 -0.01387 -0.01294 2.88443 R2 2.92124 0.00202 0.00014 0.00738 0.00751 2.92875 R3 2.95249 -0.00072 0.00108 -0.00356 -0.00248 2.95001 R4 2.08508 -0.00156 -0.00123 -0.00415 -0.00539 2.07969 R5 2.64742 0.00168 0.00484 -0.00059 0.00425 2.65167 R6 2.64553 0.00299 0.00494 0.00178 0.00672 2.65225 R7 2.63440 0.00137 0.00482 -0.00131 0.00352 2.63792 R8 2.06054 -0.00177 -0.00109 -0.00468 -0.00577 2.05477 R9 2.63366 0.00185 0.00480 -0.00047 0.00433 2.63798 R10 2.06034 -0.00210 -0.00113 -0.00570 -0.00683 2.05352 R11 2.63352 0.00175 0.00469 -0.00053 0.00416 2.63768 R12 2.06018 -0.00224 -0.00112 -0.00615 -0.00726 2.05291 R13 2.63624 0.00117 0.00475 -0.00155 0.00319 2.63944 R14 2.06029 -0.00208 -0.00119 -0.00560 -0.00679 2.05350 R15 2.05882 -0.00221 -0.00109 -0.00604 -0.00714 2.05169 R16 2.90043 -0.00010 -0.00039 -0.00008 -0.00046 2.89996 R17 2.07815 -0.00160 -0.00158 -0.00402 -0.00560 2.07255 R18 2.07757 -0.00158 -0.00139 -0.00407 -0.00546 2.07211 R19 2.07509 -0.00125 -0.00146 -0.00292 -0.00438 2.07071 R20 2.07399 -0.00134 -0.00140 -0.00326 -0.00466 2.06933 R21 2.07618 -0.00102 -0.00134 -0.00227 -0.00361 2.07257 R22 2.91000 -0.00121 -0.00024 -0.00428 -0.00452 2.90548 R23 2.90387 0.00018 -0.00002 0.00068 0.00066 2.90453 R24 2.08243 -0.00191 -0.00141 -0.00519 -0.00660 2.07584 R25 2.07688 -0.00116 -0.00128 -0.00276 -0.00405 2.07283 R26 2.07587 -0.00120 -0.00131 -0.00287 -0.00418 2.07169 R27 2.07251 -0.00054 -0.00158 -0.00054 -0.00213 2.07039 R28 2.07528 -0.00149 -0.00137 -0.00377 -0.00514 2.07014 R29 2.07314 -0.00079 -0.00152 -0.00138 -0.00290 2.07024 R30 2.07591 -0.00121 -0.00147 -0.00280 -0.00427 2.07164 A1 1.95860 -0.00011 -0.00103 0.00150 0.00052 1.95912 A2 1.98037 -0.00143 0.00239 -0.01340 -0.01105 1.96932 A3 1.85702 0.00023 -0.00034 -0.00367 -0.00411 1.85291 A4 1.96522 0.00158 -0.00131 0.01081 0.00951 1.97472 A5 1.83906 0.00039 0.00097 0.01354 0.01452 1.85359 A6 1.85064 -0.00062 -0.00071 -0.00818 -0.00903 1.84161 A7 2.10106 -0.00120 0.00036 -0.00547 -0.00511 2.09595 A8 2.12980 0.00087 -0.00020 0.00361 0.00340 2.13320 A9 2.05232 0.00032 -0.00015 0.00187 0.00172 2.05403 A10 2.11984 -0.00021 0.00005 -0.00090 -0.00088 2.11896 A11 2.08485 -0.00052 -0.00043 -0.00329 -0.00376 2.08109 A12 2.07848 0.00073 0.00039 0.00426 0.00461 2.08310 A13 2.09637 0.00010 0.00010 0.00016 0.00024 2.09661 A14 2.08992 -0.00014 -0.00005 -0.00065 -0.00072 2.08919 A15 2.09690 0.00004 -0.00005 0.00053 0.00046 2.09736 A16 2.08176 0.00010 -0.00017 0.00032 0.00015 2.08191 A17 2.10111 -0.00009 0.00010 -0.00039 -0.00029 2.10082 A18 2.10031 -0.00002 0.00007 0.00007 0.00014 2.10045 A19 2.09832 0.00026 0.00017 0.00110 0.00126 2.09958 A20 2.09343 0.00031 0.00015 0.00214 0.00228 2.09571 A21 2.09143 -0.00057 -0.00032 -0.00321 -0.00354 2.08789 A22 2.11753 -0.00056 0.00002 -0.00227 -0.00228 2.11524 A23 2.09339 -0.00009 -0.00036 -0.00099 -0.00139 2.09201 A24 2.07222 0.00066 0.00035 0.00339 0.00370 2.07592 A25 1.98721 0.00107 0.00023 0.00749 0.00770 1.99491 A26 1.89331 -0.00074 -0.00063 -0.00617 -0.00685 1.88646 A27 1.93574 -0.00057 0.00012 -0.00397 -0.00391 1.93183 A28 1.88869 0.00029 0.00077 0.00529 0.00609 1.89477 A29 1.89812 0.00013 -0.00003 0.00563 0.00560 1.90372 A30 1.85563 -0.00024 -0.00048 -0.00930 -0.00983 1.84580 A31 1.93266 -0.00024 0.00009 -0.00083 -0.00073 1.93193 A32 1.96219 0.00004 0.00014 -0.00016 -0.00002 1.96217 A33 1.94010 -0.00012 -0.00017 -0.00114 -0.00131 1.93880 A34 1.86956 0.00019 0.00002 0.00214 0.00216 1.87172 A35 1.87528 0.00024 0.00009 0.00205 0.00214 1.87742 A36 1.88023 -0.00009 -0.00019 -0.00187 -0.00206 1.87817 A37 1.96784 -0.00172 0.00095 -0.01408 -0.01307 1.95477 A38 1.99661 -0.00015 -0.00048 -0.00460 -0.00505 1.99157 A39 1.86600 -0.00044 -0.00096 -0.01591 -0.01679 1.84921 A40 1.90965 0.00160 0.00070 0.01148 0.01205 1.92170 A41 1.84614 0.00081 -0.00020 0.01682 0.01640 1.86254 A42 1.86807 -0.00001 -0.00008 0.00853 0.00820 1.87628 A43 1.95068 -0.00034 0.00022 -0.00350 -0.00329 1.94739 A44 1.92951 -0.00081 -0.00070 -0.00246 -0.00316 1.92635 A45 1.95321 -0.00052 0.00015 -0.00469 -0.00456 1.94865 A46 1.87050 0.00082 0.00034 0.00726 0.00760 1.87811 A47 1.88444 0.00007 -0.00026 -0.00347 -0.00377 1.88067 A48 1.87166 0.00091 0.00028 0.00779 0.00806 1.87972 A49 1.96703 -0.00028 0.00013 -0.00295 -0.00284 1.96419 A50 1.94906 -0.00063 0.00002 -0.00566 -0.00566 1.94340 A51 1.92124 -0.00032 -0.00033 0.00066 0.00033 1.92157 A52 1.88715 0.00008 -0.00036 -0.00366 -0.00406 1.88310 A53 1.86420 0.00059 0.00030 0.00637 0.00667 1.87087 A54 1.87067 0.00068 0.00026 0.00617 0.00644 1.87710 D1 2.44223 -0.00051 -0.00062 -0.06515 -0.06576 2.37647 D2 -0.70326 -0.00040 0.00003 -0.05921 -0.05919 -0.76245 D3 -1.58879 0.00034 -0.00125 -0.06044 -0.06169 -1.65048 D4 1.54891 0.00045 -0.00061 -0.05450 -0.05513 1.49378 D5 0.43944 -0.00105 -0.00104 -0.07996 -0.08099 0.35845 D6 -2.70605 -0.00093 -0.00040 -0.07403 -0.07442 -2.78048 D7 -2.82118 -0.00050 0.00026 -0.03866 -0.03839 -2.85957 D8 -0.71735 0.00003 0.00094 -0.03145 -0.03053 -0.74788 D9 1.31444 -0.00102 0.00004 -0.04859 -0.04851 1.26592 D10 1.20196 0.00022 -0.00101 -0.03078 -0.03176 1.17019 D11 -2.97740 0.00075 -0.00032 -0.02357 -0.02390 -3.00130 D12 -0.94561 -0.00031 -0.00122 -0.04071 -0.04189 -0.98750 D13 -0.80746 -0.00006 -0.00008 -0.03438 -0.03449 -0.84195 D14 1.29637 0.00047 0.00060 -0.02718 -0.02664 1.26973 D15 -2.95503 -0.00058 -0.00030 -0.04431 -0.04462 -2.99964 D16 1.09508 0.00014 0.00115 0.04240 0.04359 1.13867 D17 -1.10180 -0.00047 -0.00022 0.04254 0.04235 -1.05945 D18 3.11664 -0.00007 0.00085 0.04542 0.04633 -3.12021 D19 -2.93931 0.00012 0.00068 0.04232 0.04298 -2.89633 D20 1.14699 -0.00049 -0.00069 0.04245 0.04175 1.18874 D21 -0.91775 -0.00009 0.00037 0.04534 0.04573 -0.87202 D22 -0.93689 0.00102 0.00072 0.05918 0.05985 -0.87705 D23 -3.13378 0.00041 -0.00065 0.05932 0.05862 -3.07516 D24 1.08467 0.00081 0.00042 0.06220 0.06260 1.14726 D25 3.11594 0.00049 0.00067 0.01835 0.01899 3.13493 D26 -0.01982 0.00005 0.00011 0.00311 0.00325 -0.01658 D27 -0.02193 0.00038 0.00005 0.01267 0.01272 -0.00921 D28 3.12550 -0.00006 -0.00050 -0.00257 -0.00303 3.12247 D29 -3.11743 -0.00047 -0.00065 -0.01777 -0.01841 -3.13585 D30 0.01400 -0.00004 -0.00017 -0.00288 -0.00308 0.01091 D31 0.02037 -0.00036 -0.00002 -0.01200 -0.01201 0.00835 D32 -3.13139 0.00006 0.00046 0.00288 0.00332 -3.12807 D33 0.00784 -0.00012 0.00001 -0.00409 -0.00408 0.00376 D34 -3.13019 -0.00042 -0.00041 -0.01443 -0.01484 3.13816 D35 -3.13956 0.00031 0.00055 0.01107 0.01166 -3.12791 D36 0.00559 0.00001 0.00014 0.00073 0.00089 0.00649 D37 0.00845 -0.00016 -0.00009 -0.00556 -0.00564 0.00281 D38 -3.13418 -0.00026 -0.00033 -0.00912 -0.00946 3.13955 D39 -3.13672 0.00013 0.00032 0.00482 0.00517 -3.13155 D40 0.00384 0.00004 0.00008 0.00127 0.00136 0.00519 D41 -0.00997 0.00018 0.00012 0.00621 0.00633 -0.00364 D42 3.13539 -0.00004 -0.00023 -0.00179 -0.00205 3.13334 D43 3.13266 0.00028 0.00036 0.00977 0.01014 -3.14039 D44 -0.00517 0.00005 0.00001 0.00177 0.00176 -0.00341 D45 -0.00476 0.00009 -0.00007 0.00277 0.00269 -0.00206 D46 -3.13631 -0.00033 -0.00053 -0.01191 -0.01247 3.13441 D47 3.13307 0.00032 0.00029 0.01077 0.01105 -3.13907 D48 0.00152 -0.00010 -0.00017 -0.00391 -0.00411 -0.00259 D49 3.14021 -0.00022 -0.00030 -0.04646 -0.04676 3.09345 D50 -1.05241 -0.00011 -0.00011 -0.04441 -0.04453 -1.09694 D51 1.05704 -0.00029 -0.00037 -0.04774 -0.04812 1.00893 D52 1.03379 -0.00017 -0.00019 -0.04721 -0.04742 0.98637 D53 3.12435 -0.00006 0.00000 -0.04517 -0.04519 3.07917 D54 -1.04938 -0.00024 -0.00026 -0.04850 -0.04877 -1.09815 D55 -0.97501 -0.00010 -0.00001 -0.04200 -0.04200 -1.01700 D56 1.11556 0.00001 0.00018 -0.03996 -0.03976 1.07579 D57 -3.05818 -0.00017 -0.00008 -0.04329 -0.04335 -3.10153 D58 0.92517 -0.00043 -0.00061 0.01246 0.01184 0.93701 D59 3.00716 -0.00016 -0.00050 0.01768 0.01715 3.02431 D60 -1.19092 0.00010 -0.00053 0.02277 0.02221 -1.16871 D61 -3.11503 -0.00067 0.00004 0.00463 0.00461 -3.11042 D62 -1.03304 -0.00040 0.00014 0.00985 0.00992 -1.02312 D63 1.05207 -0.00014 0.00011 0.01494 0.01498 1.06704 D64 -1.10824 0.00050 0.00017 0.02876 0.02904 -1.07920 D65 0.97375 0.00077 0.00028 0.03398 0.03435 1.00811 D66 3.05886 0.00103 0.00025 0.03907 0.03941 3.09827 D67 -1.03515 0.00024 0.00139 0.03037 0.03174 -1.00341 D68 1.09324 -0.00034 0.00103 0.01925 0.02028 1.11352 D69 -3.11428 -0.00010 0.00115 0.02379 0.02493 -3.08934 D70 3.02108 0.00133 -0.00010 0.04342 0.04334 3.06442 D71 -1.13371 0.00075 -0.00046 0.03230 0.03188 -1.10183 D72 0.94196 0.00099 -0.00034 0.03684 0.03653 0.97849 D73 1.02841 -0.00040 -0.00017 0.01361 0.01340 1.04181 D74 -3.12638 -0.00098 -0.00053 0.00249 0.00194 -3.12444 D75 -1.05071 -0.00074 -0.00041 0.00703 0.00659 -1.04412 Item Value Threshold Converged? Maximum Force 0.003791 0.000450 NO RMS Force 0.000891 0.000300 NO Maximum Displacement 0.193725 0.001800 NO RMS Displacement 0.051534 0.001200 NO Predicted change in Energy=-5.637403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031964 0.035461 0.002259 2 6 0 0.010117 0.022580 1.528420 3 6 0 1.211978 -0.054332 2.248558 4 6 0 1.224541 -0.060061 3.644416 5 6 0 0.025538 0.007041 4.356171 6 6 0 -1.180542 0.076183 3.656997 7 6 0 -1.185967 0.082511 2.260292 8 1 0 -2.137040 0.130068 1.738799 9 1 0 -2.121853 0.121109 4.198065 10 1 0 0.030639 0.000937 5.442497 11 1 0 2.171241 -0.123760 4.174095 12 1 0 2.152451 -0.120017 1.706805 13 6 0 -1.050382 -0.890892 -0.607962 14 6 0 -0.834097 -1.223644 -2.090351 15 1 0 -1.602627 -1.918359 -2.447348 16 1 0 -0.878120 -0.334981 -2.728676 17 1 0 0.141462 -1.698756 -2.249822 18 1 0 -1.057981 -1.827508 -0.037395 19 1 0 -2.048966 -0.456319 -0.480236 20 6 0 0.009979 1.478941 -0.591747 21 6 0 1.283145 2.265924 -0.240097 22 1 0 2.188580 1.718433 -0.529272 23 1 0 1.294878 3.227632 -0.766242 24 1 0 1.346629 2.473006 0.833882 25 6 0 -1.236680 2.294544 -0.213546 26 1 0 -2.167687 1.803900 -0.517761 27 1 0 -1.285984 2.469820 0.866741 28 1 0 -1.210218 3.273423 -0.706388 29 1 0 0.005814 1.356168 -1.683343 30 1 0 1.002771 -0.389996 -0.293850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526372 0.000000 3 C 2.538968 1.403205 0.000000 4 C 3.833624 2.441125 1.395926 0.000000 5 C 4.354010 2.827836 2.419388 1.395961 0.000000 6 C 3.850837 2.439546 2.779368 2.408972 1.395799 7 C 2.565986 1.403512 2.401875 2.783284 2.422013 8 H 2.780126 2.160114 3.392606 3.868817 3.397427 9 H 4.717103 3.417895 3.865978 3.396719 2.156223 10 H 5.440348 3.914191 3.405857 2.159218 1.086355 11 H 4.691064 3.419280 2.152371 1.086674 2.157383 12 H 2.725090 2.154473 1.087337 2.149174 3.399859 13 C 1.549830 2.554059 3.738692 4.893697 5.158150 14 C 2.591220 3.919347 4.937595 6.203182 6.619004 15 H 3.534101 4.709025 5.783436 6.968194 7.255753 16 H 2.902324 4.363448 5.405565 6.716626 7.150429 17 H 2.844532 4.153957 4.907704 6.212923 6.823659 18 H 2.158751 2.648667 3.677289 4.678623 4.882930 19 H 2.192012 2.916138 4.271026 5.280683 5.282906 20 C 1.561077 2.572177 3.444279 4.667843 5.162230 21 C 2.568882 3.127435 3.403242 4.528032 5.273500 22 H 2.786738 3.443213 3.436974 4.638111 5.610273 23 H 3.517883 4.145895 4.457261 5.501615 6.182438 24 H 2.891637 2.876323 2.899461 3.785556 4.498087 25 C 2.599902 3.122622 4.192267 5.146420 5.263856 26 H 2.869889 3.478906 4.746333 5.683773 5.638630 27 H 2.900072 2.847223 3.810587 4.518684 4.467828 28 H 3.539717 4.129355 5.066823 5.997471 6.150273 29 H 2.141543 3.477628 4.347895 5.645884 6.188397 30 H 1.100527 2.115715 2.572990 3.958279 4.768157 6 7 8 9 10 6 C 0.000000 7 C 1.396730 0.000000 8 H 2.144126 1.085705 0.000000 9 H 1.086664 2.152286 2.459329 0.000000 10 H 2.158850 3.407816 4.293354 2.489232 0.000000 11 H 3.397325 3.869889 4.955440 4.300139 2.491299 12 H 3.866599 3.390045 4.296894 4.953201 4.297920 13 C 4.375164 3.031960 2.780373 5.026937 6.210638 14 C 5.902677 4.556090 4.265277 6.558267 7.680571 15 H 6.435789 5.132150 4.690999 6.970692 8.282567 16 H 6.406039 5.015862 4.664706 7.052279 8.228411 17 H 6.307822 5.027535 4.944215 7.071757 7.878642 18 H 4.157836 2.990639 2.855055 4.782056 5.878565 19 H 4.260800 2.923286 2.296894 4.714365 6.293855 20 C 4.630000 3.393292 3.443921 5.415784 6.212650 21 C 5.104122 4.137119 4.491723 5.990954 6.244262 22 H 5.618970 4.673914 5.135955 6.593860 6.577882 23 H 5.968617 5.020586 5.258155 6.780036 7.110436 24 H 4.483451 3.763397 4.294669 5.373967 5.392800 25 C 4.461545 3.318967 3.050780 4.996966 6.233583 26 H 4.624724 3.412409 2.809754 5.007285 6.603635 27 H 3.677791 2.766086 2.638034 4.160870 5.363434 28 H 5.409470 4.357029 4.088842 5.901002 7.075146 29 H 5.618277 4.312169 4.219739 6.375210 7.253610 30 H 4.537992 3.396687 3.776313 5.495617 5.831256 11 12 13 14 15 11 H 0.000000 12 H 2.467365 0.000000 13 C 5.816822 4.026231 0.000000 14 C 7.034564 4.955386 1.534595 0.000000 15 H 7.829826 5.881465 2.178073 1.095771 0.000000 16 H 7.549270 5.376250 2.199122 1.095042 1.763843 17 H 6.918621 4.710773 2.183767 1.096758 1.768923 18 H 5.573804 4.032944 1.096747 2.151605 2.472400 19 H 6.291545 4.748489 1.096512 2.158047 2.491246 20 C 5.472929 3.525648 2.596293 3.203474 4.193495 21 C 5.097489 3.199818 3.942862 4.481433 5.541467 22 H 5.051301 2.895038 4.160005 4.497706 5.592720 23 H 6.033803 4.249488 4.742103 5.108782 6.140267 24 H 4.310476 2.852212 4.374972 5.193450 6.224842 25 C 6.059168 4.583019 3.215164 4.007758 4.782504 26 H 6.675005 5.226255 2.918632 3.662994 4.230580 27 H 5.442210 4.385863 3.677586 4.752923 5.508136 28 H 6.840632 5.352241 4.168544 4.720216 5.489948 29 H 6.417854 4.275544 2.705785 2.743453 3.727373 30 H 4.625877 2.323203 2.136586 2.701197 3.709656 16 17 18 19 20 16 H 0.000000 17 H 1.768822 0.000000 18 H 3.082690 2.519935 0.000000 19 H 2.537929 3.077833 1.748805 0.000000 20 C 2.940323 3.586678 3.518586 2.827882 0.000000 21 C 4.198667 4.589240 4.719973 4.309436 1.537515 22 H 4.296339 4.339143 4.832784 4.763270 2.192615 23 H 4.611429 5.272635 5.623309 4.983431 2.177001 24 H 5.052338 5.325904 5.003568 4.673105 2.192536 25 C 3.656344 4.689578 4.129683 2.880656 1.537011 26 H 3.335557 4.538811 3.827443 2.263646 2.203021 27 H 4.578240 5.396998 4.397326 3.310404 2.188275 28 H 4.149761 5.378828 5.146866 3.829572 2.173060 29 H 2.175786 3.109961 3.738529 2.992439 1.098487 30 H 3.077199 2.506099 2.525650 3.058142 2.137125 21 22 23 24 25 21 C 0.000000 22 H 1.096896 0.000000 23 H 1.096289 1.769898 0.000000 24 H 1.095601 1.771002 1.769897 0.000000 25 C 2.520128 3.487692 2.754072 2.793285 0.000000 26 H 3.492679 4.357120 3.752081 3.824272 1.095469 27 H 2.804833 3.819166 3.146706 2.632820 1.095524 28 H 2.729349 3.741817 2.506230 3.090399 1.096265 29 H 2.131242 2.495512 2.450538 3.062929 2.141178 30 H 2.671219 2.430440 3.660015 3.096255 3.496905 26 27 28 29 30 26 H 0.000000 27 H 1.771354 0.000000 28 H 1.764037 1.768122 0.000000 29 H 2.506621 3.067880 2.471648 0.000000 30 H 3.862009 3.842384 4.299785 2.444116 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943429 -0.191853 -0.476420 2 6 0 0.565530 -0.221283 -0.248407 3 6 0 1.432872 0.320715 -1.209105 4 6 0 2.816625 0.315570 -1.025229 5 6 0 3.367781 -0.240195 0.130650 6 6 0 2.521197 -0.791127 1.093989 7 6 0 1.137450 -0.781830 0.904216 8 1 0 0.499887 -1.222414 1.664581 9 1 0 2.936887 -1.234037 1.995028 10 1 0 4.444218 -0.247995 0.276905 11 1 0 3.462846 0.739994 -1.788854 12 1 0 1.017809 0.745332 -2.119997 13 6 0 -1.618940 -1.537181 -0.107978 14 6 0 -3.036936 -1.706539 -0.669749 15 1 0 -3.438550 -2.693970 -0.415974 16 1 0 -3.734692 -0.960943 -0.274350 17 1 0 -3.041384 -1.618320 -1.762943 18 1 0 -0.991410 -2.350006 -0.493174 19 1 0 -1.646021 -1.671864 0.979893 20 6 0 -1.632280 1.042346 0.186298 21 6 0 -1.179572 2.366031 -0.451561 22 1 0 -1.316207 2.356874 -1.539875 23 1 0 -1.764320 3.202349 -0.050947 24 1 0 -0.122597 2.571514 -0.249265 25 6 0 -1.468104 1.108233 1.713095 26 1 0 -1.851510 0.213538 2.215662 27 1 0 -0.416727 1.228910 1.996318 28 1 0 -2.019223 1.966670 2.114534 29 1 0 -2.705060 0.939707 -0.026498 30 1 0 -1.087104 -0.062661 -1.559853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3702121 0.6166808 0.5553847 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.4689540199 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 0.013652 -0.003286 0.000422 Ang= 1.61 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.128770156 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173290 -0.000931451 0.001314385 2 6 -0.000097817 -0.000673665 -0.000721806 3 6 -0.000495882 -0.000434547 0.000777375 4 6 -0.000655965 0.000039573 -0.000183303 5 6 0.000201007 0.000112023 -0.000711483 6 6 0.000737916 -0.000162545 -0.000624855 7 6 0.000019280 0.000035681 0.001282777 8 1 -0.000153580 -0.000027358 -0.000120977 9 1 -0.000313191 0.000080619 0.000147499 10 1 0.000004887 -0.000077105 0.000296821 11 1 0.000265996 0.000001926 0.000204301 12 1 0.000154393 0.000125702 -0.000284118 13 6 0.000776844 -0.000389244 -0.000705329 14 6 -0.000066340 0.000190691 0.000445860 15 1 -0.000115081 -0.000186024 0.000138054 16 1 -0.000139977 0.000211681 -0.000121793 17 1 0.000297588 -0.000013061 -0.000042938 18 1 0.000109161 -0.000269857 0.000388394 19 1 -0.000314724 0.000561954 0.000310917 20 6 -0.000191576 0.001486370 -0.000318645 21 6 -0.000231862 -0.000068071 -0.000310249 22 1 -0.000019755 -0.000182105 -0.000136914 23 1 0.000107963 0.000242344 0.000110042 24 1 -0.000131270 -0.000122357 0.000215471 25 6 0.000225954 0.000614024 -0.000390142 26 1 -0.000109173 -0.000461419 -0.000107054 27 1 0.000101102 0.000065059 -0.000184142 28 1 -0.000005048 0.000106932 -0.000190793 29 1 -0.000060986 0.000229444 -0.000250232 30 1 -0.000073153 -0.000105213 -0.000227122 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486370 RMS 0.000409136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002364872 RMS 0.000344916 Search for a local minimum. Step number 3 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.28D-04 DEPred=-5.64D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 8.4853D-01 9.2982D-01 Trust test= 9.37D-01 RLast= 3.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Eigenvalues --- 0.00215 0.00230 0.00240 0.00267 0.00274 Eigenvalues --- 0.00450 0.01823 0.02767 0.02825 0.02830 Eigenvalues --- 0.02847 0.02854 0.02860 0.02867 0.02873 Eigenvalues --- 0.03151 0.03232 0.03259 0.04628 0.04692 Eigenvalues --- 0.04864 0.05039 0.05243 0.05281 0.05307 Eigenvalues --- 0.05459 0.05469 0.05532 0.05953 0.08437 Eigenvalues --- 0.12404 0.15541 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16083 Eigenvalues --- 0.16900 0.17398 0.18308 0.19472 0.21816 Eigenvalues --- 0.21992 0.22003 0.23556 0.24796 0.27369 Eigenvalues --- 0.28232 0.28501 0.28594 0.28808 0.30650 Eigenvalues --- 0.31809 0.31846 0.31917 0.32092 0.32137 Eigenvalues --- 0.32159 0.32186 0.32209 0.32246 0.32257 Eigenvalues --- 0.32274 0.32285 0.32690 0.33326 0.33387 Eigenvalues --- 0.33411 0.33484 0.34419 0.50325 0.50487 Eigenvalues --- 0.55895 0.56404 0.56984 0.58874 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.66536498D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98224 0.01776 Iteration 1 RMS(Cart)= 0.05106957 RMS(Int)= 0.00080759 Iteration 2 RMS(Cart)= 0.00129027 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88443 0.00007 0.00023 -0.00270 -0.00247 2.88196 R2 2.92875 -0.00062 -0.00013 -0.00039 -0.00052 2.92823 R3 2.95001 0.00236 0.00004 0.00791 0.00796 2.95797 R4 2.07969 0.00004 0.00010 -0.00123 -0.00114 2.07856 R5 2.65167 -0.00007 -0.00008 0.00128 0.00121 2.65288 R6 2.65225 0.00033 -0.00012 0.00258 0.00246 2.65471 R7 2.63792 -0.00029 -0.00006 0.00068 0.00062 2.63853 R8 2.05477 0.00027 0.00010 -0.00065 -0.00054 2.05423 R9 2.63798 -0.00061 -0.00008 0.00028 0.00020 2.63818 R10 2.05352 0.00033 0.00012 -0.00071 -0.00059 2.05293 R11 2.63768 -0.00033 -0.00007 0.00071 0.00064 2.63832 R12 2.05291 0.00030 0.00013 -0.00090 -0.00077 2.05214 R13 2.63944 -0.00058 -0.00006 0.00011 0.00005 2.63949 R14 2.05350 0.00035 0.00012 -0.00064 -0.00052 2.05298 R15 2.05169 0.00019 0.00013 -0.00118 -0.00105 2.05063 R16 2.89996 -0.00045 0.00001 -0.00167 -0.00166 2.89830 R17 2.07255 0.00043 0.00010 -0.00010 0.00000 2.07255 R18 2.07211 0.00055 0.00010 0.00029 0.00039 2.07250 R19 2.07071 0.00015 0.00008 -0.00067 -0.00059 2.07012 R20 2.06933 0.00025 0.00008 -0.00043 -0.00034 2.06899 R21 2.07257 0.00028 0.00006 -0.00010 -0.00004 2.07254 R22 2.90548 -0.00031 0.00008 -0.00216 -0.00208 2.90340 R23 2.90453 -0.00022 -0.00001 -0.00059 -0.00060 2.90393 R24 2.07584 0.00022 0.00012 -0.00096 -0.00084 2.07500 R25 2.07283 0.00011 0.00007 -0.00070 -0.00063 2.07220 R26 2.07169 0.00016 0.00007 -0.00059 -0.00052 2.07117 R27 2.07039 0.00018 0.00004 -0.00006 -0.00002 2.07037 R28 2.07014 0.00033 0.00009 -0.00031 -0.00022 2.06992 R29 2.07024 -0.00018 0.00005 -0.00133 -0.00127 2.06897 R30 2.07164 0.00018 0.00008 -0.00055 -0.00047 2.07117 A1 1.95912 -0.00109 -0.00001 -0.00428 -0.00432 1.95480 A2 1.96932 0.00148 0.00020 0.00855 0.00875 1.97807 A3 1.85291 -0.00011 0.00007 -0.00302 -0.00294 1.84997 A4 1.97472 -0.00015 -0.00017 0.00295 0.00277 1.97750 A5 1.85359 0.00024 -0.00026 -0.00008 -0.00035 1.85324 A6 1.84161 -0.00040 0.00016 -0.00525 -0.00507 1.83653 A7 2.09595 -0.00028 0.00009 -0.00237 -0.00229 2.09366 A8 2.13320 0.00073 -0.00006 0.00354 0.00347 2.13667 A9 2.05403 -0.00045 -0.00003 -0.00119 -0.00122 2.05281 A10 2.11896 0.00027 0.00002 0.00105 0.00107 2.12003 A11 2.08109 -0.00031 0.00007 -0.00263 -0.00256 2.07853 A12 2.08310 0.00005 -0.00008 0.00156 0.00148 2.08458 A13 2.09661 -0.00003 0.00000 -0.00028 -0.00028 2.09633 A14 2.08919 0.00007 0.00001 0.00032 0.00033 2.08952 A15 2.09736 -0.00004 -0.00001 -0.00006 -0.00007 2.09729 A16 2.08191 0.00001 0.00000 -0.00021 -0.00022 2.08169 A17 2.10082 -0.00001 0.00001 0.00003 0.00003 2.10085 A18 2.10045 0.00000 0.00000 0.00017 0.00017 2.10062 A19 2.09958 0.00017 -0.00002 0.00091 0.00089 2.10047 A20 2.09571 -0.00005 -0.00004 0.00045 0.00041 2.09611 A21 2.08789 -0.00012 0.00006 -0.00136 -0.00130 2.08659 A22 2.11524 0.00003 0.00004 -0.00028 -0.00024 2.11501 A23 2.09201 -0.00005 0.00002 -0.00070 -0.00068 2.09132 A24 2.07592 0.00002 -0.00007 0.00096 0.00089 2.07682 A25 1.99491 0.00030 -0.00014 0.00305 0.00292 1.99783 A26 1.88646 -0.00027 0.00012 -0.00385 -0.00374 1.88272 A27 1.93183 -0.00034 0.00007 -0.00430 -0.00423 1.92760 A28 1.89477 0.00010 -0.00011 0.00360 0.00349 1.89826 A29 1.90372 0.00009 -0.00010 0.00268 0.00258 1.90631 A30 1.84580 0.00011 0.00017 -0.00144 -0.00128 1.84452 A31 1.93193 -0.00024 0.00001 -0.00182 -0.00181 1.93012 A32 1.96217 -0.00002 0.00000 -0.00009 -0.00009 1.96208 A33 1.93880 0.00004 0.00002 0.00005 0.00008 1.93888 A34 1.87172 0.00012 -0.00004 0.00096 0.00092 1.87264 A35 1.87742 0.00010 -0.00004 0.00104 0.00100 1.87842 A36 1.87817 0.00003 0.00004 -0.00002 0.00002 1.87819 A37 1.95477 -0.00061 0.00023 -0.00420 -0.00399 1.95077 A38 1.99157 0.00080 0.00009 0.00521 0.00531 1.99687 A39 1.84921 0.00000 0.00030 -0.00491 -0.00460 1.84461 A40 1.92170 0.00004 -0.00021 0.00463 0.00442 1.92613 A41 1.86254 0.00023 -0.00029 0.00309 0.00279 1.86534 A42 1.87628 -0.00049 -0.00015 -0.00440 -0.00454 1.87174 A43 1.94739 -0.00028 0.00006 -0.00259 -0.00254 1.94485 A44 1.92635 0.00041 0.00006 0.00224 0.00230 1.92866 A45 1.94865 -0.00032 0.00008 -0.00341 -0.00334 1.94532 A46 1.87811 0.00001 -0.00013 0.00267 0.00253 1.88064 A47 1.88067 0.00022 0.00007 -0.00058 -0.00053 1.88015 A48 1.87972 -0.00003 -0.00014 0.00198 0.00184 1.88156 A49 1.96419 -0.00048 0.00005 -0.00387 -0.00382 1.96037 A50 1.94340 0.00006 0.00010 -0.00081 -0.00072 1.94268 A51 1.92157 0.00001 -0.00001 0.00028 0.00028 1.92185 A52 1.88310 0.00020 0.00007 -0.00003 0.00004 1.88314 A53 1.87087 0.00021 -0.00012 0.00255 0.00243 1.87331 A54 1.87710 0.00003 -0.00011 0.00226 0.00214 1.87925 D1 2.37647 -0.00028 0.00117 -0.03777 -0.03660 2.33987 D2 -0.76245 -0.00016 0.00105 -0.02998 -0.02892 -0.79137 D3 -1.65048 -0.00016 0.00110 -0.02997 -0.02887 -1.67935 D4 1.49378 -0.00004 0.00098 -0.02217 -0.02119 1.47259 D5 0.35845 0.00006 0.00144 -0.03367 -0.03224 0.32621 D6 -2.78048 0.00018 0.00132 -0.02587 -0.02455 -2.80503 D7 -2.85957 0.00044 0.00068 -0.02575 -0.02508 -2.88465 D8 -0.74788 0.00057 0.00054 -0.02196 -0.02143 -0.76931 D9 1.26592 0.00036 0.00086 -0.02821 -0.02735 1.23858 D10 1.17019 -0.00053 0.00056 -0.03648 -0.03591 1.13428 D11 -3.00130 -0.00040 0.00042 -0.03269 -0.03226 -3.03357 D12 -0.98750 -0.00061 0.00074 -0.03894 -0.03818 -1.02568 D13 -0.84195 -0.00011 0.00061 -0.03164 -0.03102 -0.87298 D14 1.26973 0.00001 0.00047 -0.02784 -0.02737 1.24236 D15 -2.99964 -0.00019 0.00079 -0.03409 -0.03329 -3.03294 D16 1.13867 0.00018 -0.00077 -0.04891 -0.04970 1.08896 D17 -1.05945 -0.00002 -0.00075 -0.05600 -0.05676 -1.11621 D18 -3.12021 0.00014 -0.00082 -0.05027 -0.05110 3.11187 D19 -2.89633 -0.00017 -0.00076 -0.04471 -0.04547 -2.94180 D20 1.18874 -0.00037 -0.00074 -0.05180 -0.05253 1.13621 D21 -0.87202 -0.00022 -0.00081 -0.04608 -0.04687 -0.91889 D22 -0.87705 -0.00020 -0.00106 -0.04649 -0.04756 -0.92460 D23 -3.07516 -0.00040 -0.00104 -0.05358 -0.05462 -3.12978 D24 1.14726 -0.00024 -0.00111 -0.04786 -0.04896 1.09830 D25 3.13493 0.00007 -0.00034 0.00803 0.00768 -3.14058 D26 -0.01658 0.00014 -0.00006 0.00681 0.00674 -0.00983 D27 -0.00921 -0.00004 -0.00023 0.00059 0.00036 -0.00885 D28 3.12247 0.00003 0.00005 -0.00063 -0.00057 3.12190 D29 -3.13585 -0.00009 0.00033 -0.00862 -0.00830 3.13904 D30 0.01091 -0.00006 0.00005 -0.00415 -0.00411 0.00681 D31 0.00835 0.00002 0.00021 -0.00100 -0.00079 0.00757 D32 -3.12807 0.00005 -0.00006 0.00346 0.00341 -3.12467 D33 0.00376 0.00003 0.00007 0.00048 0.00055 0.00432 D34 3.13816 0.00003 0.00026 -0.00222 -0.00196 3.13620 D35 -3.12791 -0.00004 -0.00021 0.00172 0.00151 -3.12639 D36 0.00649 -0.00004 -0.00002 -0.00098 -0.00100 0.00549 D37 0.00281 0.00000 0.00010 -0.00115 -0.00105 0.00176 D38 3.13955 -0.00004 0.00017 -0.00360 -0.00343 3.13612 D39 -3.13155 0.00000 -0.00009 0.00157 0.00147 -3.13008 D40 0.00519 -0.00004 -0.00002 -0.00088 -0.00091 0.00428 D41 -0.00364 -0.00002 -0.00011 0.00075 0.00064 -0.00300 D42 3.13334 0.00001 0.00004 -0.00063 -0.00059 3.13275 D43 -3.14039 0.00002 -0.00018 0.00320 0.00302 -3.13737 D44 -0.00341 0.00004 -0.00003 0.00182 0.00179 -0.00161 D45 -0.00206 0.00000 -0.00005 0.00034 0.00029 -0.00177 D46 3.13441 -0.00003 0.00022 -0.00409 -0.00387 3.13053 D47 -3.13907 -0.00002 -0.00020 0.00170 0.00151 -3.13756 D48 -0.00259 -0.00005 0.00007 -0.00273 -0.00266 -0.00525 D49 3.09345 -0.00004 0.00083 -0.04013 -0.03930 3.05415 D50 -1.09694 -0.00007 0.00079 -0.04024 -0.03944 -1.13638 D51 1.00893 -0.00003 0.00085 -0.04028 -0.03942 0.96950 D52 0.98637 0.00003 0.00084 -0.03982 -0.03898 0.94740 D53 3.07917 0.00000 0.00080 -0.03992 -0.03912 3.04005 D54 -1.09815 0.00004 0.00087 -0.03996 -0.03910 -1.13725 D55 -1.01700 -0.00019 0.00075 -0.04146 -0.04072 -1.05772 D56 1.07579 -0.00023 0.00071 -0.04157 -0.04086 1.03493 D57 -3.10153 -0.00018 0.00077 -0.04161 -0.04084 3.14082 D58 0.93701 -0.00030 -0.00021 0.02057 0.02036 0.95737 D59 3.02431 -0.00019 -0.00030 0.02373 0.02343 3.04774 D60 -1.16871 -0.00016 -0.00039 0.02549 0.02509 -1.14362 D61 -3.11042 0.00032 -0.00008 0.02794 0.02785 -3.08257 D62 -1.02312 0.00043 -0.00018 0.03110 0.03091 -0.99220 D63 1.06704 0.00046 -0.00027 0.03285 0.03258 1.09962 D64 -1.07920 -0.00011 -0.00052 0.02684 0.02633 -1.05286 D65 1.00811 0.00000 -0.00061 0.03000 0.02939 1.03750 D66 3.09827 0.00003 -0.00070 0.03176 0.03106 3.12932 D67 -1.00341 -0.00002 -0.00056 0.03718 0.03662 -0.96679 D68 1.11352 -0.00006 -0.00036 0.03381 0.03346 1.14698 D69 -3.08934 0.00002 -0.00044 0.03629 0.03586 -3.05348 D70 3.06442 0.00013 -0.00077 0.03486 0.03407 3.09850 D71 -1.10183 0.00010 -0.00057 0.03149 0.03091 -1.07092 D72 0.97849 0.00017 -0.00065 0.03397 0.03331 1.01180 D73 1.04181 0.00012 -0.00024 0.03121 0.03097 1.07279 D74 -3.12444 0.00008 -0.00003 0.02784 0.02781 -3.09663 D75 -1.04412 0.00016 -0.00012 0.03032 0.03021 -1.01391 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.229892 0.001800 NO RMS Displacement 0.051079 0.001200 NO Predicted change in Energy=-1.238870D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038191 0.039192 0.009431 2 6 0 0.018316 0.027165 1.534321 3 6 0 1.220320 -0.089076 2.250179 4 6 0 1.238677 -0.104633 3.646223 5 6 0 0.044797 -0.008628 4.363466 6 6 0 -1.161670 0.100440 3.669390 7 6 0 -1.173374 0.116937 2.272779 8 1 0 -2.124396 0.192044 1.755609 9 1 0 -2.099325 0.167657 4.213932 10 1 0 0.053733 -0.025414 5.449245 11 1 0 2.184792 -0.200857 4.171383 12 1 0 2.155054 -0.178824 1.702553 13 6 0 -1.043065 -0.893308 -0.592603 14 6 0 -0.855256 -1.204684 -2.082587 15 1 0 -1.598420 -1.935321 -2.420087 16 1 0 -0.963963 -0.315406 -2.711939 17 1 0 0.137965 -1.628093 -2.275125 18 1 0 -1.026251 -1.834955 -0.030580 19 1 0 -2.043233 -0.471844 -0.435056 20 6 0 0.021112 1.481072 -0.599518 21 6 0 1.266475 2.285076 -0.195512 22 1 0 2.189041 1.753876 -0.458473 23 1 0 1.280955 3.253785 -0.707999 24 1 0 1.287573 2.476327 0.883050 25 6 0 -1.254325 2.283120 -0.297190 26 1 0 -2.161459 1.756712 -0.613112 27 1 0 -1.345156 2.497681 0.772581 28 1 0 -1.231452 3.241723 -0.828042 29 1 0 0.069251 1.344293 -1.687943 30 1 0 1.008680 -0.387000 -0.284416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525067 0.000000 3 C 2.536697 1.403844 0.000000 4 C 3.832507 2.442700 1.396252 0.000000 5 C 4.354302 2.829495 2.419568 1.396067 0.000000 6 C 3.852106 2.440544 2.779200 2.409203 1.396137 7 C 2.568400 1.404815 2.402649 2.784499 2.422949 8 H 2.783753 2.160409 3.392750 3.869457 3.398027 9 H 4.718401 3.418254 3.865525 3.396865 2.156547 10 H 5.440220 3.915438 3.405731 2.158995 1.085946 11 H 4.689069 3.420484 2.152610 1.086364 2.157180 12 H 2.719430 2.153226 1.087049 2.150141 3.400383 13 C 1.549553 2.549040 3.721708 4.878115 5.150604 14 C 2.592685 3.919515 4.932084 6.197897 6.617570 15 H 3.532670 4.701333 5.758933 6.942670 7.240781 16 H 2.921628 4.371836 5.426319 6.732182 7.153535 17 H 2.830016 4.155246 4.900861 6.212476 6.833903 18 H 2.155706 2.647173 3.646511 4.652182 4.877526 19 H 2.188848 2.894381 4.243557 5.250012 5.253594 20 C 1.565288 2.582077 3.467598 4.692893 5.181792 21 C 2.568010 3.106185 3.408831 4.524424 5.247652 22 H 2.790203 3.415378 3.416384 4.604973 5.563748 23 H 3.520338 4.127146 4.464215 5.499092 6.155581 24 H 2.874681 2.834354 2.907723 3.781384 4.453401 25 C 2.607647 3.172283 4.270862 5.240890 5.353647 26 H 2.859351 3.514857 4.800187 5.759120 5.722789 27 H 2.922365 2.922799 3.931447 4.658976 4.594345 28 H 3.545357 4.180438 5.155662 6.108902 6.256624 29 H 2.141339 3.481437 4.346068 5.649803 6.200850 30 H 1.099925 2.111908 2.560805 3.947475 4.761832 6 7 8 9 10 6 C 0.000000 7 C 1.396758 0.000000 8 H 2.144246 1.085149 0.000000 9 H 1.086389 2.151287 2.458572 0.000000 10 H 2.158918 3.408225 4.293540 2.489765 0.000000 11 H 3.397291 3.870785 4.955748 4.300148 2.491009 12 H 3.866147 3.389847 4.295818 4.952455 4.298464 13 C 4.377921 3.041051 2.803813 5.034294 6.201624 14 C 5.906139 4.562575 4.277068 6.563321 7.677593 15 H 6.435590 5.139594 4.715801 6.977366 8.264609 16 H 6.397920 5.007812 4.643608 7.034920 8.229504 17 H 6.325673 5.044618 4.967695 7.094931 7.889333 18 H 4.177783 3.022746 2.916354 4.814336 5.871056 19 H 4.236879 2.904426 2.290491 4.693101 6.262713 20 C 4.639902 3.396726 3.436774 5.421311 6.233627 21 C 5.060236 4.092205 4.436852 5.937615 6.218713 22 H 5.567797 4.630890 5.093841 6.537396 6.528901 23 H 5.922123 4.974795 5.200004 6.721301 7.083141 24 H 4.405373 3.681620 4.197718 5.281648 5.350813 25 C 4.528403 3.362088 3.056731 5.053655 6.329444 26 H 4.699217 3.463168 2.839084 5.082254 6.695911 27 H 3.764563 2.819227 2.624790 4.223823 5.494915 28 H 5.486294 4.402584 4.095503 5.968634 7.192372 29 H 5.635899 4.328722 4.242383 6.396822 7.267448 30 H 4.536585 3.399200 3.783274 5.495678 5.823877 11 12 13 14 15 11 H 0.000000 12 H 2.469108 0.000000 13 C 5.796043 4.000774 0.000000 14 C 7.025788 4.943848 1.533714 0.000000 15 H 7.795418 5.845512 2.175755 1.095459 0.000000 16 H 7.570199 5.406909 2.198139 1.094860 1.764041 17 H 6.912595 4.689450 2.183030 1.096738 1.769304 18 H 5.535122 3.983368 1.096746 2.153418 2.459105 19 H 6.258508 4.720259 1.096718 2.159329 2.505987 20 C 5.501990 3.550844 2.601960 3.190736 4.196320 21 C 5.108125 3.234660 3.948896 4.499024 5.564900 22 H 5.025591 2.899399 4.179962 4.545170 5.639412 23 H 6.046474 4.284579 4.755288 5.131359 6.176478 24 H 4.334218 2.911002 4.354752 5.190044 6.221118 25 C 6.161640 4.656608 3.197122 3.938486 4.735012 26 H 6.753767 5.266961 2.876427 3.554629 4.148890 27 H 5.594149 4.503332 3.667941 4.701010 5.468893 28 H 6.965367 5.438058 4.146010 4.635293 5.428726 29 H 6.418311 4.262150 2.728346 2.740026 3.751404 30 H 4.612162 2.303379 2.135646 2.715931 3.708822 16 17 18 19 20 16 H 0.000000 17 H 1.768673 0.000000 18 H 3.082628 2.536961 0.000000 19 H 2.524578 3.079024 1.748120 0.000000 20 C 2.942793 3.533868 3.523733 2.846480 0.000000 21 C 4.250855 4.572878 4.717886 4.314181 1.536415 22 H 4.393345 4.352569 4.837448 4.781896 2.189574 23 H 4.668464 5.253099 5.628266 5.000504 2.177496 24 H 5.078104 5.304897 4.977515 4.639331 2.189170 25 C 3.559166 4.598727 4.132994 2.869009 1.536692 26 H 3.183197 4.416622 3.811576 2.238782 2.199949 27 H 4.494513 5.339492 4.417975 3.280820 2.186970 28 H 4.034078 5.261603 5.143026 3.821519 2.172794 29 H 2.206966 3.030608 3.748946 3.054614 1.098042 30 H 3.128788 2.502275 2.510369 3.056806 2.136415 21 22 23 24 25 21 C 0.000000 22 H 1.096563 0.000000 23 H 1.096016 1.771049 0.000000 24 H 1.095591 1.770386 1.770854 0.000000 25 C 2.522850 3.487533 2.745652 2.809189 0.000000 26 H 3.493463 4.353248 3.755056 3.827814 1.095355 27 H 2.793389 3.815664 3.108098 2.635132 1.094850 28 H 2.748619 3.748339 2.515302 3.139929 1.096014 29 H 2.132081 2.484526 2.464687 3.061996 2.137158 30 H 2.685954 2.450897 3.675442 3.104738 3.500127 26 27 28 29 30 26 H 0.000000 27 H 1.770743 0.000000 28 H 1.765323 1.768763 0.000000 29 H 2.510262 3.063500 2.455911 0.000000 30 H 3.841005 3.870293 4.298994 2.418634 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930713 -0.197187 -0.485710 2 6 0 0.574193 -0.216476 -0.239306 3 6 0 1.451051 0.279511 -1.217005 4 6 0 2.834034 0.276042 -1.025006 5 6 0 3.375766 -0.232528 0.156894 6 6 0 2.520386 -0.736942 1.138266 7 6 0 1.137658 -0.729356 0.940933 8 1 0 0.493817 -1.136387 1.713813 9 1 0 2.927940 -1.143483 2.059605 10 1 0 4.451035 -0.241945 0.308507 11 1 0 3.486743 0.662309 -1.802795 12 1 0 1.041797 0.665038 -2.147357 13 6 0 -1.598097 -1.543709 -0.108096 14 6 0 -3.021134 -1.721851 -0.651702 15 1 0 -3.397545 -2.725178 -0.424369 16 1 0 -3.726059 -1.004130 -0.219643 17 1 0 -3.046004 -1.596753 -1.740999 18 1 0 -0.967935 -2.352539 -0.497380 19 1 0 -1.608577 -1.673967 0.980808 20 6 0 -1.645853 1.045787 0.141760 21 6 0 -1.142290 2.362045 -0.470171 22 1 0 -1.237867 2.358452 -1.562555 23 1 0 -1.721415 3.209932 -0.086826 24 1 0 -0.088571 2.539278 -0.228132 25 6 0 -1.579417 1.109465 1.675694 26 1 0 -1.972166 0.202105 2.147127 27 1 0 -0.551137 1.251392 2.023823 28 1 0 -2.174786 1.952730 2.044053 29 1 0 -2.704267 0.950196 -0.134496 30 1 0 -1.058502 -0.085852 -1.572498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3760829 0.6128206 0.5541251 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.0348844661 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.63D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 0.008593 0.005728 -0.001677 Ang= 1.20 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.128890782 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000174828 0.000402550 0.000120524 2 6 -0.000473193 -0.000236779 0.000832569 3 6 -0.001098481 -0.000319230 0.000819797 4 6 -0.000979017 -0.000055806 -0.000572130 5 6 0.000056213 0.000076330 -0.001284400 6 6 0.000914260 -0.000118323 -0.000773924 7 6 0.001171481 0.000075242 0.000640737 8 1 -0.000514373 0.000128331 -0.000263349 9 1 -0.000430636 0.000094944 0.000341463 10 1 -0.000009241 0.000026036 0.000565545 11 1 0.000466307 0.000031859 0.000275228 12 1 0.000469041 0.000144527 -0.000210605 13 6 0.000633525 0.000216466 0.000055820 14 6 -0.000101650 0.000261855 0.000504292 15 1 -0.000192553 -0.000266333 -0.000118632 16 1 -0.000096622 0.000346850 -0.000183553 17 1 0.000274632 -0.000161469 -0.000105227 18 1 0.000205454 -0.000423948 0.000155781 19 1 -0.000335006 0.000107141 0.000010307 20 6 -0.000442661 -0.000347955 -0.000076285 21 6 -0.000481269 -0.000218666 0.000044162 22 1 0.000270654 -0.000063713 -0.000146751 23 1 0.000221043 0.000299509 -0.000102977 24 1 -0.000038534 0.000193154 0.000078503 25 6 0.000559646 -0.000542032 0.000033365 26 1 -0.000277446 -0.000058270 -0.000234022 27 1 -0.000100168 0.000237180 0.000600038 28 1 0.000017952 0.000268668 0.000004316 29 1 0.000209793 0.000078218 -0.000559561 30 1 0.000275676 -0.000176336 -0.000451032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001284400 RMS 0.000411947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000757633 RMS 0.000232198 Search for a local minimum. Step number 4 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.21D-04 DEPred=-1.24D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-01 DXNew= 1.4270D+00 7.8250D-01 Trust test= 9.74D-01 RLast= 2.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00117 0.00234 0.00251 0.00269 0.00319 Eigenvalues --- 0.00464 0.01858 0.02786 0.02828 0.02846 Eigenvalues --- 0.02849 0.02856 0.02866 0.02872 0.02895 Eigenvalues --- 0.03124 0.03230 0.03412 0.04688 0.04696 Eigenvalues --- 0.04925 0.05112 0.05286 0.05325 0.05385 Eigenvalues --- 0.05464 0.05469 0.05546 0.06027 0.08509 Eigenvalues --- 0.12433 0.15821 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16037 0.16119 Eigenvalues --- 0.17302 0.17413 0.18262 0.19595 0.21848 Eigenvalues --- 0.21995 0.22005 0.23539 0.25310 0.28137 Eigenvalues --- 0.28210 0.28572 0.28589 0.28802 0.30646 Eigenvalues --- 0.31833 0.31863 0.31953 0.32094 0.32143 Eigenvalues --- 0.32176 0.32194 0.32239 0.32255 0.32273 Eigenvalues --- 0.32285 0.32481 0.32717 0.33325 0.33387 Eigenvalues --- 0.33411 0.33485 0.35731 0.50309 0.50539 Eigenvalues --- 0.55998 0.56485 0.56982 0.60050 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.02317520D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01603 0.08350 -0.09954 Iteration 1 RMS(Cart)= 0.05334808 RMS(Int)= 0.00138630 Iteration 2 RMS(Cart)= 0.00184263 RMS(Int)= 0.00000683 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000675 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88196 0.00038 -0.00133 0.00002 -0.00131 2.88065 R2 2.92823 -0.00044 0.00074 -0.00193 -0.00119 2.92704 R3 2.95797 0.00000 -0.00012 0.00455 0.00443 2.96240 R4 2.07856 0.00043 -0.00055 0.00077 0.00021 2.07877 R5 2.65288 -0.00050 0.00044 -0.00046 -0.00001 2.65287 R6 2.65471 -0.00067 0.00071 -0.00009 0.00062 2.65533 R7 2.63853 -0.00069 0.00036 -0.00107 -0.00071 2.63782 R8 2.05423 0.00050 -0.00058 0.00123 0.00065 2.05487 R9 2.63818 -0.00071 0.00043 -0.00137 -0.00094 2.63724 R10 2.05293 0.00054 -0.00069 0.00134 0.00065 2.05358 R11 2.63832 -0.00065 0.00042 -0.00102 -0.00060 2.63772 R12 2.05214 0.00057 -0.00074 0.00133 0.00059 2.05273 R13 2.63949 -0.00076 0.00032 -0.00152 -0.00120 2.63829 R14 2.05298 0.00055 -0.00068 0.00143 0.00074 2.05372 R15 2.05063 0.00059 -0.00073 0.00122 0.00049 2.05113 R16 2.89830 -0.00015 -0.00007 -0.00140 -0.00148 2.89682 R17 2.07255 0.00045 -0.00056 0.00148 0.00092 2.07347 R18 2.07250 0.00035 -0.00054 0.00139 0.00086 2.07335 R19 2.07012 0.00034 -0.00045 0.00080 0.00036 2.07048 R20 2.06899 0.00040 -0.00047 0.00109 0.00062 2.06961 R21 2.07254 0.00033 -0.00036 0.00105 0.00069 2.07323 R22 2.90340 0.00006 -0.00048 -0.00090 -0.00138 2.90202 R23 2.90393 -0.00014 0.00006 -0.00082 -0.00076 2.90316 R24 2.07500 0.00055 -0.00067 0.00133 0.00066 2.07566 R25 2.07220 0.00030 -0.00041 0.00062 0.00021 2.07242 R26 2.07117 0.00031 -0.00042 0.00075 0.00032 2.07149 R27 2.07037 0.00011 -0.00021 0.00040 0.00019 2.07056 R28 2.06992 0.00032 -0.00052 0.00097 0.00045 2.07037 R29 2.06897 0.00064 -0.00031 0.00123 0.00093 2.06989 R30 2.07117 0.00023 -0.00043 0.00055 0.00012 2.07128 A1 1.95480 -0.00042 -0.00002 -0.00544 -0.00545 1.94935 A2 1.97807 0.00012 -0.00096 0.00565 0.00469 1.98277 A3 1.84997 0.00035 -0.00046 0.00396 0.00349 1.85347 A4 1.97750 0.00020 0.00099 0.00088 0.00188 1.97937 A5 1.85324 -0.00013 0.00144 -0.00273 -0.00128 1.85196 A6 1.83653 -0.00011 -0.00098 -0.00247 -0.00347 1.83307 A7 2.09366 0.00039 -0.00055 0.00026 -0.00029 2.09337 A8 2.13667 -0.00028 0.00039 0.00085 0.00124 2.13791 A9 2.05281 -0.00011 0.00015 -0.00112 -0.00097 2.05185 A10 2.12003 0.00006 -0.00007 0.00092 0.00085 2.12088 A11 2.07853 0.00002 -0.00042 -0.00124 -0.00166 2.07688 A12 2.08458 -0.00008 0.00048 0.00034 0.00082 2.08540 A13 2.09633 -0.00005 0.00002 -0.00038 -0.00036 2.09597 A14 2.08952 0.00005 -0.00007 0.00044 0.00037 2.08989 A15 2.09729 0.00001 0.00004 -0.00005 0.00000 2.09729 A16 2.08169 0.00004 0.00001 -0.00001 0.00000 2.08169 A17 2.10085 0.00000 -0.00003 0.00009 0.00006 2.10091 A18 2.10062 -0.00004 0.00002 -0.00008 -0.00007 2.10056 A19 2.10047 0.00000 0.00014 0.00041 0.00055 2.10102 A20 2.09611 -0.00007 0.00023 -0.00022 0.00002 2.09613 A21 2.08659 0.00008 -0.00037 -0.00019 -0.00056 2.08603 A22 2.11501 0.00007 -0.00023 0.00017 -0.00007 2.11494 A23 2.09132 -0.00002 -0.00015 -0.00038 -0.00054 2.09079 A24 2.07682 -0.00005 0.00038 0.00022 0.00059 2.07741 A25 1.99783 -0.00001 0.00081 0.00122 0.00203 1.99986 A26 1.88272 -0.00008 -0.00074 -0.00234 -0.00309 1.87963 A27 1.92760 0.00010 -0.00046 -0.00192 -0.00239 1.92520 A28 1.89826 0.00008 0.00066 0.00264 0.00330 1.90157 A29 1.90631 -0.00014 0.00060 -0.00008 0.00052 1.90683 A30 1.84452 0.00006 -0.00100 0.00050 -0.00052 1.84400 A31 1.93012 0.00003 -0.00010 -0.00093 -0.00104 1.92908 A32 1.96208 -0.00010 0.00000 -0.00059 -0.00059 1.96149 A33 1.93888 0.00009 -0.00013 0.00065 0.00052 1.93940 A34 1.87264 0.00002 0.00023 0.00048 0.00071 1.87334 A35 1.87842 -0.00007 0.00023 0.00009 0.00032 1.87873 A36 1.87819 0.00002 -0.00020 0.00037 0.00016 1.87835 A37 1.95077 0.00019 -0.00137 -0.00192 -0.00328 1.94749 A38 1.99687 -0.00019 -0.00042 0.00181 0.00140 1.99828 A39 1.84461 0.00009 -0.00174 -0.00002 -0.00176 1.84285 A40 1.92613 -0.00011 0.00127 0.00067 0.00193 1.92806 A41 1.86534 -0.00016 0.00168 -0.00043 0.00121 1.86655 A42 1.87174 0.00019 0.00074 -0.00023 0.00048 1.87222 A43 1.94485 0.00001 -0.00037 -0.00126 -0.00164 1.94321 A44 1.92866 0.00026 -0.00028 0.00261 0.00233 1.93099 A45 1.94532 0.00004 -0.00051 -0.00138 -0.00189 1.94342 A46 1.88064 -0.00018 0.00080 -0.00014 0.00066 1.88130 A47 1.88015 0.00003 -0.00038 0.00041 0.00002 1.88016 A48 1.88156 -0.00017 0.00083 -0.00023 0.00061 1.88216 A49 1.96037 0.00004 -0.00034 -0.00163 -0.00198 1.95839 A50 1.94268 0.00013 -0.00057 0.00064 0.00006 1.94274 A51 1.92185 0.00000 0.00004 -0.00026 -0.00023 1.92162 A52 1.88314 -0.00001 -0.00040 0.00083 0.00041 1.88355 A53 1.87331 -0.00005 0.00070 0.00070 0.00140 1.87471 A54 1.87925 -0.00013 0.00067 -0.00020 0.00048 1.87972 D1 2.33987 -0.00021 -0.00713 -0.05575 -0.06288 2.27700 D2 -0.79137 -0.00029 -0.00636 -0.05522 -0.06158 -0.85295 D3 -1.67935 -0.00019 -0.00660 -0.05439 -0.06100 -1.74035 D4 1.47259 -0.00027 -0.00583 -0.05387 -0.05970 1.41289 D5 0.32621 -0.00004 -0.00858 -0.05203 -0.06060 0.26561 D6 -2.80503 -0.00012 -0.00780 -0.05151 -0.05931 -2.86434 D7 -2.88465 -0.00021 -0.00422 -0.06300 -0.06722 -2.95187 D8 -0.76931 -0.00017 -0.00338 -0.06053 -0.06393 -0.83324 D9 1.23858 -0.00010 -0.00527 -0.06227 -0.06754 1.17104 D10 1.13428 -0.00019 -0.00374 -0.06683 -0.07057 1.06372 D11 -3.03357 -0.00015 -0.00290 -0.06437 -0.06727 -3.10084 D12 -1.02568 -0.00008 -0.00478 -0.06611 -0.07088 -1.09656 D13 -0.87298 -0.00009 -0.00393 -0.06265 -0.06658 -0.93955 D14 1.24236 -0.00005 -0.00309 -0.06018 -0.06328 1.17908 D15 -3.03294 0.00003 -0.00497 -0.06192 -0.06689 -3.09983 D16 1.08896 0.00024 0.00354 -0.00797 -0.00444 1.08453 D17 -1.11621 0.00038 0.00331 -0.00875 -0.00545 -1.12165 D18 3.11187 0.00020 0.00379 -0.00946 -0.00566 3.10621 D19 -2.94180 -0.00005 0.00355 -0.00975 -0.00621 -2.94801 D20 1.13621 0.00009 0.00331 -0.01053 -0.00722 1.12899 D21 -0.91889 -0.00009 0.00380 -0.01125 -0.00743 -0.92633 D22 -0.92460 -0.00017 0.00519 -0.01408 -0.00890 -0.93350 D23 -3.12978 -0.00003 0.00496 -0.01486 -0.00991 -3.13969 D24 1.09830 -0.00021 0.00545 -0.01558 -0.01012 1.08818 D25 -3.14058 -0.00008 0.00201 0.00082 0.00283 -3.13776 D26 -0.00983 0.00004 0.00043 0.00434 0.00477 -0.00506 D27 -0.00885 -0.00001 0.00127 0.00033 0.00160 -0.00725 D28 3.12190 0.00011 -0.00031 0.00386 0.00355 3.12545 D29 3.13904 0.00010 -0.00197 -0.00059 -0.00256 3.13648 D30 0.00681 0.00001 -0.00037 -0.00132 -0.00170 0.00511 D31 0.00757 0.00002 -0.00121 -0.00009 -0.00129 0.00627 D32 -3.12467 -0.00007 0.00038 -0.00081 -0.00043 -3.12510 D33 0.00432 -0.00002 -0.00040 -0.00041 -0.00081 0.00351 D34 3.13620 0.00008 -0.00151 0.00147 -0.00004 3.13616 D35 -3.12639 -0.00014 0.00118 -0.00394 -0.00275 -3.12915 D36 0.00549 -0.00004 0.00007 -0.00206 -0.00198 0.00351 D37 0.00176 0.00003 -0.00058 0.00025 -0.00033 0.00143 D38 3.13612 0.00006 -0.00100 0.00022 -0.00078 3.13534 D39 -3.13008 -0.00007 0.00054 -0.00165 -0.00111 -3.13119 D40 0.00428 -0.00003 0.00012 -0.00168 -0.00156 0.00273 D41 -0.00300 -0.00001 0.00064 -0.00001 0.00063 -0.00237 D42 3.13275 0.00005 -0.00021 0.00147 0.00125 3.13400 D43 -3.13737 -0.00005 0.00106 0.00002 0.00108 -3.13629 D44 -0.00161 0.00001 0.00020 0.00149 0.00169 0.00008 D45 -0.00177 -0.00001 0.00027 -0.00008 0.00020 -0.00158 D46 3.13053 0.00008 -0.00130 0.00064 -0.00067 3.12986 D47 -3.13756 -0.00007 0.00112 -0.00154 -0.00042 -3.13798 D48 -0.00525 0.00002 -0.00045 -0.00082 -0.00128 -0.00653 D49 3.05415 -0.00003 -0.00528 -0.02672 -0.03201 3.02215 D50 -1.13638 -0.00005 -0.00506 -0.02716 -0.03222 -1.16860 D51 0.96950 -0.00002 -0.00542 -0.02664 -0.03206 0.93744 D52 0.94740 0.00002 -0.00534 -0.02646 -0.03181 0.91559 D53 3.04005 0.00000 -0.00512 -0.02690 -0.03202 3.00803 D54 -1.13725 0.00003 -0.00548 -0.02638 -0.03186 -1.16911 D55 -1.05772 -0.00002 -0.00483 -0.02843 -0.03326 -1.09099 D56 1.03493 -0.00004 -0.00461 -0.02887 -0.03348 1.00145 D57 3.14082 -0.00001 -0.00497 -0.02835 -0.03332 3.10750 D58 0.95737 0.00011 0.00150 0.00109 0.00260 0.95997 D59 3.04774 0.00006 0.00208 0.00183 0.00391 3.05165 D60 -1.14362 0.00004 0.00261 0.00238 0.00499 -1.13864 D61 -3.08257 -0.00008 0.00091 0.00254 0.00343 -3.07914 D62 -0.99220 -0.00013 0.00148 0.00327 0.00474 -0.98746 D63 1.09962 -0.00015 0.00201 0.00382 0.00582 1.10544 D64 -1.05286 0.00000 0.00331 0.00237 0.00571 -1.04716 D65 1.03750 -0.00006 0.00389 0.00311 0.00702 1.04452 D66 3.12932 -0.00007 0.00442 0.00366 0.00809 3.13742 D67 -0.96679 -0.00013 0.00375 0.00242 0.00616 -0.96063 D68 1.14698 -0.00002 0.00256 0.00279 0.00535 1.15233 D69 -3.05348 -0.00009 0.00306 0.00278 0.00583 -3.04765 D70 3.09850 -0.00015 0.00486 0.00300 0.00785 3.10635 D71 -1.07092 -0.00004 0.00367 0.00337 0.00704 -1.06388 D72 1.01180 -0.00011 0.00417 0.00336 0.00753 1.01933 D73 1.07279 -0.00001 0.00183 0.00328 0.00511 1.07790 D74 -3.09663 0.00010 0.00064 0.00366 0.00430 -3.09233 D75 -1.01391 0.00003 0.00114 0.00365 0.00479 -1.00912 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.224805 0.001800 NO RMS Displacement 0.053466 0.001200 NO Predicted change in Energy=-7.855008D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056958 0.034827 0.016622 2 6 0 0.028724 0.028238 1.540722 3 6 0 1.220641 -0.140855 2.262873 4 6 0 1.232201 -0.156648 3.658611 5 6 0 0.040941 -0.006528 4.369933 6 6 0 -1.155766 0.156980 3.670307 7 6 0 -1.160949 0.173080 2.274287 8 1 0 -2.105405 0.290563 1.752449 9 1 0 -2.092177 0.267950 4.210600 10 1 0 0.043840 -0.023921 5.456049 11 1 0 2.170918 -0.294596 4.188440 12 1 0 2.152969 -0.270352 1.718430 13 6 0 -1.006928 -0.919974 -0.579761 14 6 0 -0.868848 -1.167392 -2.086280 15 1 0 -1.572613 -1.940196 -2.414813 16 1 0 -1.072653 -0.268012 -2.677056 17 1 0 0.142406 -1.509132 -2.339697 18 1 0 -0.927512 -1.878880 -0.052399 19 1 0 -2.016226 -0.546940 -0.365403 20 6 0 0.021632 1.473237 -0.605633 21 6 0 1.250430 2.297177 -0.193917 22 1 0 2.182396 1.777132 -0.446284 23 1 0 1.256895 3.264908 -0.708775 24 1 0 1.257878 2.490657 0.884531 25 6 0 -1.269464 2.257102 -0.324903 26 1 0 -2.163777 1.708959 -0.641242 27 1 0 -1.373199 2.484503 0.741538 28 1 0 -1.258341 3.208543 -0.868978 29 1 0 0.084164 1.326322 -1.692357 30 1 0 1.034448 -0.377697 -0.273932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524376 0.000000 3 C 2.535876 1.403837 0.000000 4 C 3.831702 2.442948 1.395875 0.000000 5 C 4.353537 2.829450 2.418560 1.395570 0.000000 6 C 3.851628 2.440230 2.777928 2.408503 1.395822 7 C 2.568942 1.405140 2.402219 2.784285 2.422505 8 H 2.784656 2.160590 3.392526 3.869505 3.397983 9 H 4.718324 3.418176 3.864650 3.396537 2.156598 10 H 5.439760 3.915704 3.405130 2.158843 1.086260 11 H 4.688434 3.421056 2.152782 1.086710 2.157018 12 H 2.717084 2.152476 1.087393 2.150591 3.400107 13 C 1.548925 2.543252 3.694544 4.853881 5.141194 14 C 2.593192 3.923049 4.933039 6.199982 6.622537 15 H 3.531019 4.699497 5.737652 6.923475 7.237085 16 H 2.936603 4.369262 5.447777 6.742806 7.139224 17 H 2.818395 4.175414 4.921222 6.244723 6.876572 18 H 2.153188 2.662616 3.604966 4.626234 4.899043 19 H 2.186889 2.854113 4.189277 5.186260 5.191087 20 C 1.567633 2.587452 3.503032 4.722899 5.190985 21 C 2.566501 3.106384 3.461315 4.567665 5.253441 22 H 2.787005 3.412495 3.455890 4.636004 5.564460 23 H 3.521289 4.128519 4.520091 5.548127 6.162313 24 H 2.868201 2.829295 2.970870 3.834632 4.457005 25 C 2.610468 3.183345 4.318264 5.287051 5.374260 26 H 2.857826 3.520348 4.828041 5.788082 5.737208 27 H 2.927758 2.938932 3.991863 4.719439 4.622800 28 H 3.547784 4.192556 5.212706 6.166553 6.282595 29 H 2.142267 3.484378 4.368985 5.670101 6.207230 30 H 1.100038 2.114056 2.554632 3.943712 4.763434 6 7 8 9 10 6 C 0.000000 7 C 1.396122 0.000000 8 H 2.144257 1.085409 0.000000 9 H 1.086782 2.150696 2.458291 0.000000 10 H 2.158855 3.407922 4.293577 2.489759 0.000000 11 H 3.396941 3.870923 4.956148 4.300108 2.490896 12 H 3.865250 3.389345 4.295291 4.951963 4.298715 13 C 4.386919 3.060079 2.848026 5.053364 6.191771 14 C 5.913931 4.571295 4.288420 6.573237 7.682919 15 H 6.449853 5.159755 4.756703 7.002996 8.260479 16 H 6.362118 4.971736 4.582477 6.983301 8.213011 17 H 6.370348 5.081085 5.003720 7.145472 7.936575 18 H 4.249161 3.111030 3.058005 4.913093 5.892996 19 H 4.186031 2.866687 2.279180 4.648615 6.197316 20 C 4.626279 3.373847 3.388739 5.396017 6.243874 21 C 5.030154 4.051983 4.367662 5.889869 6.226193 22 H 5.542070 4.599179 5.042772 6.498936 6.531060 23 H 5.886978 4.929912 5.119513 6.663204 7.091752 24 H 4.362600 3.626749 4.111614 5.217857 5.356843 25 C 4.514991 3.333273 2.980179 5.020396 6.351948 26 H 4.691927 3.444546 2.782986 5.061819 6.712183 27 H 3.747310 2.781555 2.524172 4.179047 5.525107 28 H 5.470618 4.370770 4.012980 5.928278 7.221528 29 H 5.626984 4.314457 4.211139 6.379773 7.274922 30 H 4.543120 3.408306 3.796244 5.504877 5.825732 11 12 13 14 15 11 H 0.000000 12 H 2.470194 0.000000 13 C 5.764161 3.960889 0.000000 14 C 7.026668 4.940837 1.532932 0.000000 15 H 7.766916 5.809651 2.174458 1.095648 0.000000 16 H 7.593188 5.452059 2.197276 1.095189 1.764916 17 H 6.943092 4.695246 2.182992 1.097106 1.769958 18 H 5.485886 3.900328 1.097233 2.155534 2.449677 19 H 6.191392 4.669159 1.097171 2.159364 2.517546 20 C 5.543266 3.603327 2.605007 3.155661 4.179267 21 C 5.173939 3.326237 3.948999 4.480581 5.554933 22 H 5.076697 2.979772 4.178993 4.546416 5.638593 23 H 6.122762 4.380906 4.759703 5.105055 6.165208 24 H 4.416683 3.019891 4.348092 5.170107 6.207239 25 C 6.222351 4.719775 3.198075 3.871705 4.698610 26 H 6.791881 5.302831 2.872867 3.469636 4.100166 27 H 5.671445 4.580109 3.670211 4.646210 5.438776 28 H 7.043385 5.516740 4.146264 4.558765 5.384969 29 H 6.447145 4.296834 2.733897 2.698522 3.733228 30 H 4.605566 2.287383 2.134201 2.744222 3.717734 16 17 18 19 20 16 H 0.000000 17 H 1.769338 0.000000 18 H 3.082983 2.552092 0.000000 19 H 2.512343 3.079503 1.748524 0.000000 20 C 2.918939 3.451969 3.527553 2.879529 0.000000 21 C 4.259447 4.507779 4.711996 4.334679 1.535685 22 H 4.444582 4.306518 4.815921 4.799612 2.187840 23 H 4.667168 5.166570 5.626813 5.036011 2.178669 24 H 5.072134 5.257208 4.974598 4.637789 2.187244 25 C 3.456524 4.498587 4.159031 2.902058 1.536289 26 H 3.040314 4.308055 3.840271 2.277485 2.198374 27 H 4.399257 5.266896 4.457364 3.290661 2.187026 28 H 3.923018 5.136299 5.163151 3.864147 2.172319 29 H 2.202218 2.908993 3.739822 3.111519 1.098391 30 H 3.197954 2.518585 2.480305 3.056733 2.135831 21 22 23 24 25 21 C 0.000000 22 H 1.096675 0.000000 23 H 1.096186 1.771703 0.000000 24 H 1.095692 1.770570 1.771465 0.000000 25 C 2.523614 3.487183 2.746911 2.811537 0.000000 26 H 3.493266 4.351078 3.758528 3.827109 1.095594 27 H 2.791701 3.814911 3.103197 2.634967 1.095340 28 H 2.753221 3.750504 2.520963 3.149843 1.096075 29 H 2.132617 2.481633 2.469989 3.061638 2.137426 30 H 2.684772 2.447606 3.675206 3.101517 3.500396 26 27 28 29 30 26 H 0.000000 27 H 1.771599 0.000000 28 H 1.766474 1.769516 0.000000 29 H 2.510875 3.064169 2.454186 0.000000 30 H 3.836365 3.875581 4.297915 2.412187 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920131 -0.210266 -0.498397 2 6 0 0.581654 -0.216703 -0.237013 3 6 0 1.469450 0.200437 -1.241290 4 6 0 2.850597 0.203520 -1.039076 5 6 0 3.379998 -0.218158 0.181390 6 6 0 2.514253 -0.642292 1.190803 7 6 0 1.133663 -0.642108 0.983124 8 1 0 0.481282 -0.986791 1.779181 9 1 0 2.912350 -0.980124 2.143947 10 1 0 4.454351 -0.223129 0.341702 11 1 0 3.511757 0.527509 -1.838349 12 1 0 1.068208 0.519964 -2.200108 13 6 0 -1.575166 -1.558059 -0.106537 14 6 0 -3.024128 -1.724005 -0.578607 15 1 0 -3.380817 -2.739643 -0.374406 16 1 0 -3.708087 -1.030982 -0.077251 17 1 0 -3.110086 -1.552270 -1.658773 18 1 0 -0.965790 -2.362625 -0.536949 19 1 0 -1.530057 -1.701580 0.980271 20 6 0 -1.656204 1.037426 0.100713 21 6 0 -1.150636 2.345728 -0.524648 22 1 0 -1.231781 2.322832 -1.618077 23 1 0 -1.736784 3.198564 -0.163087 24 1 0 -0.100367 2.528938 -0.271845 25 6 0 -1.616967 1.124547 1.634028 26 1 0 -2.005587 0.217698 2.110396 27 1 0 -0.596322 1.285321 1.997626 28 1 0 -2.230015 1.964953 1.979384 29 1 0 -2.708979 0.928145 -0.192862 30 1 0 -1.041572 -0.117184 -1.587742 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3878306 0.6088486 0.5551110 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.1209893802 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999857 0.016688 0.002040 -0.001574 Ang= 1.94 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.128957734 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000322805 0.001434331 -0.000855970 2 6 0.000060582 -0.000020137 0.001205809 3 6 -0.000856063 -0.000105015 0.000047700 4 6 -0.000485175 -0.000103365 -0.000293666 5 6 0.000045463 -0.000009504 -0.000702763 6 6 0.000290520 -0.000033270 -0.000421930 7 6 0.000897593 -0.000257074 -0.000060935 8 1 -0.000316893 0.000071901 -0.000010007 9 1 -0.000194879 0.000051720 0.000247143 10 1 -0.000011376 0.000085701 0.000357086 11 1 0.000275938 0.000046654 0.000139973 12 1 0.000373609 0.000102996 -0.000007279 13 6 0.000064523 0.000568415 0.000464752 14 6 -0.000079377 -0.000076304 0.000174519 15 1 -0.000077946 -0.000152278 -0.000194054 16 1 -0.000098860 0.000029868 -0.000042587 17 1 0.000105674 -0.000159167 -0.000158979 18 1 0.000153907 -0.000224346 -0.000026493 19 1 -0.000177411 -0.000124001 -0.000174644 20 6 -0.000441661 -0.001455454 0.000300838 21 6 -0.000302073 -0.000278910 0.000296475 22 1 0.000276056 0.000069054 -0.000062893 23 1 0.000171376 0.000180100 -0.000078813 24 1 0.000088392 0.000266111 0.000085979 25 6 0.000540494 -0.000648163 0.000141967 26 1 -0.000270683 0.000071679 -0.000236619 27 1 -0.000108016 0.000372574 0.000134255 28 1 -0.000070433 0.000256789 0.000057165 29 1 0.000259128 0.000240280 -0.000146326 30 1 0.000210394 -0.000201188 -0.000179701 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455454 RMS 0.000377242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049202 RMS 0.000193843 Search for a local minimum. Step number 5 out of a maximum of 169 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 3 4 5 DE= -6.70D-05 DEPred=-7.86D-05 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 1.4270D+00 8.1441D-01 Trust test= 8.52D-01 RLast= 2.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00088 0.00238 0.00253 0.00294 0.00317 Eigenvalues --- 0.00546 0.01857 0.02785 0.02828 0.02845 Eigenvalues --- 0.02848 0.02855 0.02867 0.02872 0.02899 Eigenvalues --- 0.03127 0.03266 0.03408 0.04685 0.04738 Eigenvalues --- 0.05018 0.05129 0.05290 0.05344 0.05426 Eigenvalues --- 0.05459 0.05473 0.05563 0.05993 0.08619 Eigenvalues --- 0.12432 0.15860 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16016 0.16043 0.16364 Eigenvalues --- 0.17015 0.17415 0.18149 0.19759 0.21925 Eigenvalues --- 0.22004 0.22081 0.23545 0.25309 0.28191 Eigenvalues --- 0.28321 0.28572 0.28798 0.30521 0.31081 Eigenvalues --- 0.31840 0.31920 0.31949 0.32101 0.32162 Eigenvalues --- 0.32192 0.32201 0.32238 0.32255 0.32275 Eigenvalues --- 0.32304 0.32648 0.32893 0.33329 0.33396 Eigenvalues --- 0.33417 0.33478 0.34654 0.50340 0.50699 Eigenvalues --- 0.56009 0.56523 0.56972 0.59261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.29519145D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.99795 0.10213 -0.18089 0.08080 Iteration 1 RMS(Cart)= 0.03131768 RMS(Int)= 0.00033166 Iteration 2 RMS(Cart)= 0.00048662 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88065 0.00050 0.00080 0.00010 0.00090 2.88156 R2 2.92704 0.00015 -0.00066 0.00101 0.00035 2.92740 R3 2.96240 -0.00105 0.00099 -0.00318 -0.00219 2.96021 R4 2.07877 0.00031 0.00032 0.00045 0.00077 2.07954 R5 2.65287 -0.00049 -0.00022 -0.00035 -0.00058 2.65229 R6 2.65533 -0.00058 -0.00030 -0.00017 -0.00047 2.65486 R7 2.63782 -0.00035 -0.00022 -0.00030 -0.00052 2.63730 R8 2.05487 0.00031 0.00041 0.00045 0.00086 2.05574 R9 2.63724 -0.00035 -0.00033 -0.00022 -0.00055 2.63670 R10 2.05358 0.00030 0.00049 0.00032 0.00081 2.05439 R11 2.63772 -0.00030 -0.00027 -0.00010 -0.00038 2.63735 R12 2.05273 0.00036 0.00051 0.00042 0.00093 2.05366 R13 2.63829 -0.00032 -0.00025 -0.00038 -0.00063 2.63766 R14 2.05372 0.00029 0.00050 0.00032 0.00081 2.05454 R15 2.05113 0.00029 0.00047 0.00024 0.00071 2.05183 R16 2.89682 0.00026 -0.00013 0.00051 0.00038 2.89720 R17 2.07347 0.00020 0.00045 0.00019 0.00064 2.07411 R18 2.07335 0.00009 0.00048 -0.00016 0.00032 2.07367 R19 2.07048 0.00022 0.00029 0.00027 0.00056 2.07104 R20 2.06961 0.00006 0.00034 -0.00015 0.00019 2.06979 R21 2.07323 0.00018 0.00029 0.00029 0.00058 2.07381 R22 2.90202 0.00037 0.00016 0.00054 0.00070 2.90273 R23 2.90316 -0.00003 -0.00011 -0.00019 -0.00030 2.90287 R24 2.07566 0.00013 0.00045 -0.00011 0.00033 2.07599 R25 2.07242 0.00022 0.00026 0.00027 0.00053 2.07295 R26 2.07149 0.00020 0.00029 0.00022 0.00050 2.07200 R27 2.07056 0.00013 0.00017 0.00015 0.00032 2.07088 R28 2.07037 0.00025 0.00039 0.00030 0.00069 2.07106 R29 2.06989 0.00022 0.00010 0.00061 0.00072 2.07061 R30 2.07128 0.00019 0.00030 0.00014 0.00044 2.07172 A1 1.94935 -0.00032 -0.00046 -0.00232 -0.00280 1.94655 A2 1.98277 -0.00012 0.00176 -0.00053 0.00123 1.98400 A3 1.85347 0.00011 0.00003 -0.00011 -0.00008 1.85339 A4 1.97937 0.00054 -0.00049 0.00445 0.00396 1.98333 A5 1.85196 -0.00008 -0.00121 0.00044 -0.00077 1.85119 A6 1.83307 -0.00013 0.00023 -0.00217 -0.00193 1.83114 A7 2.09337 0.00004 0.00019 -0.00022 -0.00003 2.09334 A8 2.13791 -0.00010 0.00007 0.00007 0.00014 2.13805 A9 2.05185 0.00006 -0.00026 0.00015 -0.00010 2.05174 A10 2.12088 0.00001 0.00018 0.00005 0.00023 2.12111 A11 2.07688 0.00017 0.00005 0.00038 0.00043 2.07731 A12 2.08540 -0.00018 -0.00023 -0.00041 -0.00064 2.08476 A13 2.09597 -0.00004 -0.00005 -0.00018 -0.00022 2.09575 A14 2.08989 0.00001 0.00009 0.00001 0.00010 2.08999 A15 2.09729 0.00003 -0.00004 0.00019 0.00015 2.09744 A16 2.08169 0.00000 -0.00003 0.00014 0.00010 2.08180 A17 2.10091 0.00002 0.00003 0.00006 0.00009 2.10100 A18 2.10056 -0.00002 0.00001 -0.00019 -0.00018 2.10037 A19 2.10102 -0.00007 -0.00001 -0.00001 -0.00003 2.10099 A20 2.09613 -0.00009 -0.00014 -0.00037 -0.00051 2.09561 A21 2.08603 0.00015 0.00016 0.00039 0.00055 2.08657 A22 2.11494 0.00003 0.00016 -0.00015 0.00001 2.11496 A23 2.09079 0.00014 0.00004 0.00059 0.00064 2.09143 A24 2.07741 -0.00017 -0.00021 -0.00043 -0.00064 2.07677 A25 1.99986 0.00056 -0.00033 0.00359 0.00325 2.00311 A26 1.87963 -0.00021 0.00019 -0.00284 -0.00264 1.87699 A27 1.92520 0.00006 -0.00010 0.00167 0.00157 1.92678 A28 1.90157 -0.00023 -0.00015 -0.00126 -0.00141 1.90016 A29 1.90683 -0.00033 -0.00019 -0.00064 -0.00085 1.90598 A30 1.84400 0.00012 0.00067 -0.00095 -0.00027 1.84372 A31 1.92908 0.00014 -0.00012 0.00038 0.00026 1.92935 A32 1.96149 -0.00005 -0.00001 -0.00039 -0.00040 1.96109 A33 1.93940 0.00018 0.00011 0.00120 0.00131 1.94071 A34 1.87334 -0.00009 -0.00008 -0.00055 -0.00063 1.87271 A35 1.87873 -0.00018 -0.00007 -0.00089 -0.00097 1.87777 A36 1.87835 -0.00002 0.00017 0.00016 0.00033 1.87868 A37 1.94749 -0.00009 0.00066 -0.00283 -0.00218 1.94532 A38 1.99828 0.00020 0.00094 0.00062 0.00154 1.99982 A39 1.84285 0.00007 0.00090 0.00024 0.00113 1.84398 A40 1.92806 -0.00015 -0.00054 -0.00008 -0.00061 1.92745 A41 1.86655 -0.00003 -0.00105 0.00028 -0.00074 1.86581 A42 1.87222 0.00000 -0.00112 0.00201 0.00092 1.87314 A43 1.94321 0.00018 0.00002 0.00062 0.00063 1.94385 A44 1.93099 0.00009 0.00048 0.00014 0.00063 1.93162 A45 1.94342 0.00024 0.00004 0.00102 0.00106 1.94449 A46 1.88130 -0.00021 -0.00036 -0.00104 -0.00141 1.87989 A47 1.88016 -0.00013 0.00025 -0.00025 0.00001 1.88017 A48 1.88216 -0.00021 -0.00047 -0.00060 -0.00107 1.88109 A49 1.95839 0.00015 -0.00015 0.00090 0.00075 1.95914 A50 1.94274 0.00031 0.00039 0.00158 0.00197 1.94471 A51 1.92162 0.00005 0.00000 -0.00061 -0.00061 1.92101 A52 1.88355 -0.00008 0.00033 0.00073 0.00107 1.88462 A53 1.87471 -0.00017 -0.00030 -0.00065 -0.00094 1.87376 A54 1.87972 -0.00030 -0.00031 -0.00214 -0.00244 1.87728 D1 2.27700 -0.00015 0.00178 -0.01802 -0.01624 2.26075 D2 -0.85295 -0.00017 0.00201 -0.01857 -0.01655 -0.86950 D3 -1.74035 0.00021 0.00222 -0.01434 -0.01212 -1.75248 D4 1.41289 0.00019 0.00246 -0.01488 -0.01243 1.40046 D5 0.26561 0.00006 0.00344 -0.01731 -0.01387 0.25174 D6 -2.86434 0.00003 0.00368 -0.01785 -0.01417 -2.87851 D7 -2.95187 0.00007 0.00073 -0.01954 -0.01882 -2.97068 D8 -0.83324 -0.00001 0.00045 -0.02088 -0.02043 -0.85367 D9 1.17104 0.00005 0.00132 -0.02271 -0.02140 1.14964 D10 1.06372 0.00005 -0.00088 -0.02064 -0.02152 1.04220 D11 -3.10084 -0.00003 -0.00116 -0.02197 -0.02313 -3.12397 D12 -1.09656 0.00003 -0.00029 -0.02380 -0.02410 -1.12066 D13 -0.93955 -0.00002 -0.00018 -0.02059 -0.02077 -0.96032 D14 1.17908 -0.00010 -0.00046 -0.02193 -0.02238 1.15670 D15 -3.09983 -0.00004 0.00041 -0.02376 -0.02335 -3.12318 D16 1.08453 -0.00009 -0.00849 -0.02704 -0.03553 1.04900 D17 -1.12165 0.00002 -0.00909 -0.02501 -0.03411 -1.15576 D18 3.10621 -0.00013 -0.00885 -0.02799 -0.03685 3.06936 D19 -2.94801 -0.00017 -0.00801 -0.02676 -0.03477 -2.98277 D20 1.12899 -0.00005 -0.00862 -0.02473 -0.03334 1.09566 D21 -0.92633 -0.00021 -0.00837 -0.02771 -0.03609 -0.96241 D22 -0.93350 -0.00008 -0.00958 -0.02531 -0.03487 -0.96838 D23 -3.13969 0.00004 -0.01018 -0.02328 -0.03345 3.11005 D24 1.08818 -0.00012 -0.00994 -0.02626 -0.03619 1.05198 D25 -3.13776 -0.00007 -0.00077 -0.00018 -0.00094 -3.13870 D26 -0.00506 0.00005 0.00040 0.00268 0.00308 -0.00198 D27 -0.00725 -0.00005 -0.00099 0.00034 -0.00065 -0.00790 D28 3.12545 0.00007 0.00018 0.00320 0.00337 3.12883 D29 3.13648 0.00008 0.00066 0.00082 0.00148 3.13796 D30 0.00511 0.00001 -0.00016 -0.00003 -0.00019 0.00492 D31 0.00627 0.00006 0.00089 0.00029 0.00118 0.00745 D32 -3.12510 -0.00001 0.00007 -0.00056 -0.00049 -3.12558 D33 0.00351 0.00000 0.00039 -0.00081 -0.00042 0.00309 D34 3.13616 0.00010 0.00100 0.00174 0.00275 3.13891 D35 -3.12915 -0.00013 -0.00078 -0.00368 -0.00447 -3.13362 D36 0.00351 -0.00002 -0.00017 -0.00113 -0.00130 0.00220 D37 0.00143 0.00004 0.00035 0.00063 0.00098 0.00240 D38 3.13534 0.00009 0.00042 0.00178 0.00220 3.13755 D39 -3.13119 -0.00006 -0.00027 -0.00193 -0.00220 -3.13339 D40 0.00273 -0.00002 -0.00020 -0.00078 -0.00098 0.00175 D41 -0.00237 -0.00003 -0.00045 0.00000 -0.00045 -0.00282 D42 3.13400 0.00002 0.00010 0.00081 0.00092 3.13491 D43 -3.13629 -0.00007 -0.00052 -0.00116 -0.00168 -3.13797 D44 0.00008 -0.00003 0.00003 -0.00035 -0.00031 -0.00023 D45 -0.00158 -0.00003 -0.00019 -0.00046 -0.00065 -0.00223 D46 3.12986 0.00005 0.00062 0.00039 0.00101 3.13088 D47 -3.13798 -0.00007 -0.00074 -0.00127 -0.00201 -3.13998 D48 -0.00653 0.00001 0.00007 -0.00041 -0.00034 -0.00687 D49 3.02215 -0.00008 -0.00009 -0.01492 -0.01501 3.00713 D50 -1.16860 -0.00013 -0.00028 -0.01562 -0.01590 -1.18450 D51 0.93744 -0.00007 0.00001 -0.01483 -0.01483 0.92262 D52 0.91559 -0.00002 0.00000 -0.01275 -0.01275 0.90284 D53 3.00803 -0.00007 -0.00020 -0.01344 -0.01364 2.99439 D54 -1.16911 -0.00001 0.00009 -0.01266 -0.01256 -1.18168 D55 -1.09099 0.00014 -0.00061 -0.01059 -0.01121 -1.10219 D56 1.00145 0.00009 -0.00081 -0.01128 -0.01209 0.98936 D57 3.10750 0.00015 -0.00052 -0.01050 -0.01102 3.09648 D58 0.95997 0.00002 0.00108 -0.01042 -0.00935 0.95063 D59 3.05165 -0.00007 0.00095 -0.01124 -0.01028 3.04137 D60 -1.13864 -0.00011 0.00071 -0.01123 -0.01052 -1.14915 D61 -3.07914 0.00009 0.00241 -0.01191 -0.00950 -3.08863 D62 -0.98746 0.00001 0.00228 -0.01273 -0.01043 -0.99789 D63 1.10544 -0.00003 0.00204 -0.01272 -0.01067 1.09477 D64 -1.04716 0.00000 0.00028 -0.00940 -0.00914 -1.05629 D65 1.04452 -0.00009 0.00015 -0.01021 -0.01007 1.03445 D66 3.13742 -0.00013 -0.00009 -0.01020 -0.01030 3.12711 D67 -0.96063 -0.00022 0.00109 -0.00761 -0.00652 -0.96715 D68 1.15233 0.00000 0.00170 -0.00491 -0.00322 1.14911 D69 -3.04765 -0.00014 0.00156 -0.00697 -0.00541 -3.05306 D70 3.10635 -0.00013 -0.00011 -0.00417 -0.00428 3.10207 D71 -1.06388 0.00009 0.00050 -0.00148 -0.00097 -1.06485 D72 1.01933 -0.00006 0.00037 -0.00353 -0.00317 1.01616 D73 1.07790 -0.00001 0.00201 -0.00562 -0.00361 1.07429 D74 -3.09233 0.00021 0.00262 -0.00292 -0.00030 -3.09263 D75 -1.00912 0.00006 0.00248 -0.00498 -0.00249 -1.01162 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.142921 0.001800 NO RMS Displacement 0.031358 0.001200 NO Predicted change in Energy=-2.785024D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062102 0.033452 0.016237 2 6 0 0.036341 0.027137 1.540859 3 6 0 1.226576 -0.159817 2.260784 4 6 0 1.240786 -0.174859 3.656231 5 6 0 0.053630 -0.005380 4.369495 6 6 0 -1.141704 0.175429 3.672179 7 6 0 -1.149427 0.190019 2.276488 8 1 0 -2.093561 0.322247 1.756823 9 1 0 -2.075145 0.302464 4.214935 10 1 0 0.058489 -0.020008 5.456136 11 1 0 2.179075 -0.324440 4.184538 12 1 0 2.156992 -0.300403 1.714909 13 6 0 -1.002924 -0.924011 -0.574297 14 6 0 -0.889872 -1.157029 -2.085396 15 1 0 -1.582625 -1.943348 -2.406164 16 1 0 -1.126838 -0.258085 -2.664536 17 1 0 0.123324 -1.474134 -2.363232 18 1 0 -0.904081 -1.887581 -0.058138 19 1 0 -2.012707 -0.564643 -0.339030 20 6 0 0.029938 1.470050 -0.607456 21 6 0 1.237451 2.305566 -0.156570 22 1 0 2.182160 1.790780 -0.370653 23 1 0 1.257410 3.269826 -0.678119 24 1 0 1.204296 2.508024 0.919919 25 6 0 -1.276214 2.241965 -0.367012 26 1 0 -2.155583 1.688339 -0.715341 27 1 0 -1.417809 2.467772 0.695798 28 1 0 -1.254649 3.195412 -0.907716 29 1 0 0.129114 1.324677 -1.691838 30 1 0 1.039041 -0.380365 -0.275871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524853 0.000000 3 C 2.536010 1.403533 0.000000 4 C 3.831742 2.442598 1.395600 0.000000 5 C 4.353439 2.828875 2.417916 1.395281 0.000000 6 C 3.851652 2.439735 2.777261 2.408156 1.395623 7 C 2.569251 1.404893 2.401671 2.783872 2.422025 8 H 2.785664 2.161067 3.392591 3.869462 3.397620 9 H 4.719032 3.418312 3.864424 3.396379 2.156464 10 H 5.440164 3.915624 3.405034 2.159043 1.086751 11 H 4.688753 3.421104 2.152948 1.087138 2.157203 12 H 2.717630 2.152844 1.087849 2.150331 3.399705 13 C 1.549111 2.541385 3.686780 4.846940 5.138216 14 C 2.596220 3.925538 4.935895 6.202470 6.624357 15 H 3.532831 4.699240 5.731754 6.917503 7.234819 16 H 2.947052 4.372606 5.459578 6.750160 7.136873 17 H 2.817523 4.183696 4.932152 6.258656 6.891423 18 H 2.151607 2.665958 3.591973 4.618486 4.905489 19 H 2.188325 2.843024 4.173233 5.167133 5.172304 20 C 1.566474 2.587914 3.509303 4.727674 5.191098 21 C 2.563944 3.084667 3.452800 4.548622 5.217965 22 H 2.780743 3.371774 3.412100 4.578833 5.497802 23 H 3.519234 4.114597 4.516697 5.536490 6.136323 24 H 2.871368 2.811492 2.985931 3.832308 4.420497 25 C 2.610651 3.204409 4.351761 5.325674 5.408654 26 H 2.862164 3.557326 4.869497 5.841016 5.796970 27 H 2.928797 2.964014 4.043041 4.776588 4.666654 28 H 3.547606 4.207154 5.239602 6.198026 6.309169 29 H 2.142258 3.484616 4.362495 5.664473 6.206005 30 H 1.100446 2.114704 2.553121 3.942633 4.763514 6 7 8 9 10 6 C 0.000000 7 C 1.395789 0.000000 8 H 2.143869 1.085783 0.000000 9 H 1.087214 2.151087 2.458261 0.000000 10 H 2.158972 3.407835 4.293411 2.489370 0.000000 11 H 3.397051 3.870949 4.956553 4.300270 2.491290 12 H 3.865063 3.389438 4.296120 4.952228 4.298734 13 C 4.388689 3.064229 2.859505 5.058720 6.189503 14 C 5.915111 4.572520 4.289495 6.574889 7.685501 15 H 6.452123 5.163928 4.767016 7.008938 8.258830 16 H 6.351545 4.961353 4.562867 6.967110 8.210177 17 H 6.383381 5.090806 5.011628 7.159738 7.953692 18 H 4.269396 3.134820 3.097141 4.942352 5.900983 19 H 4.170870 2.855819 2.277216 4.636203 6.178223 20 C 4.622128 3.368459 3.378833 5.389813 6.244057 21 C 4.985698 4.011545 4.323224 5.839158 6.188757 22 H 5.477401 4.546346 4.996452 6.431746 6.460682 23 H 5.852874 4.899773 5.083913 6.622170 7.063251 24 H 4.303446 3.571195 4.043994 5.145518 5.317996 25 C 4.539133 3.348828 2.977256 5.039266 6.388037 26 H 4.750493 3.494046 2.825182 5.121986 6.775522 27 H 3.766950 2.785456 2.487105 4.183895 5.570397 28 H 5.487121 4.379796 4.007321 5.940027 7.249957 29 H 5.631024 4.320847 4.223554 6.386990 7.273699 30 H 4.544409 3.410170 3.799829 5.507426 5.826427 11 12 13 14 15 11 H 0.000000 12 H 2.469844 0.000000 13 C 5.755963 3.951508 0.000000 14 C 7.030200 4.945655 1.533133 0.000000 15 H 7.759421 5.802349 2.175050 1.095946 0.000000 16 H 7.605477 5.474018 2.197251 1.095288 1.764826 17 H 6.958535 4.705814 2.184344 1.097413 1.769821 18 H 5.472619 3.877241 1.097569 2.154921 2.444741 19 H 6.171824 4.655629 1.097341 2.159044 2.521674 20 C 5.549973 3.612789 2.607572 3.151492 4.181746 21 C 5.162249 3.337524 3.952713 4.498382 5.573758 22 H 5.022343 2.953515 4.190026 4.589913 5.679844 23 H 6.116670 4.391170 4.765308 5.117450 6.182971 24 H 4.430664 3.070326 4.345499 5.181705 6.216468 25 C 6.264349 4.752361 3.184503 3.828219 4.665713 26 H 6.844659 5.334746 2.858827 3.402234 4.046767 27 H 5.736317 4.634715 3.645471 4.599232 5.395120 28 H 7.078903 5.544202 4.140553 4.523685 5.362814 29 H 6.438456 4.284752 2.754452 2.711473 3.757700 30 H 4.604135 2.284604 2.134064 2.756500 3.722123 16 17 18 19 20 16 H 0.000000 17 H 1.769877 0.000000 18 H 3.081913 2.557334 0.000000 19 H 2.507333 3.080129 1.748747 0.000000 20 C 2.925091 3.429241 3.528148 2.895588 0.000000 21 C 4.295587 4.516279 4.709388 4.339922 1.536058 22 H 4.517656 4.343828 4.811745 4.811022 2.188837 23 H 4.698580 5.160516 5.626302 5.050921 2.179650 24 H 5.092530 5.273061 4.972242 4.623348 2.188466 25 C 3.398703 4.444434 4.157768 2.901768 1.536131 26 H 2.940450 4.232045 3.845177 2.288658 2.199044 27 H 4.336681 5.222201 4.449880 3.258882 2.188582 28 H 3.876776 5.081535 5.165414 3.877637 2.171910 29 H 2.242475 2.878220 3.749009 3.160224 1.098568 30 H 3.226717 2.528230 2.468771 3.057959 2.133606 21 22 23 24 25 21 C 0.000000 22 H 1.096956 0.000000 23 H 1.096453 1.771236 0.000000 24 H 1.095864 1.770942 1.771127 0.000000 25 C 2.523260 3.487683 2.751824 2.807118 0.000000 26 H 3.493691 4.352623 3.761783 3.825539 1.095959 27 H 2.793429 3.815156 3.112513 2.631974 1.095720 28 H 2.750746 3.751411 2.523627 3.139931 1.096306 29 H 2.132511 2.485514 2.466634 3.062287 2.138112 30 H 2.695891 2.455520 3.678775 3.130497 3.499332 26 27 28 29 30 26 H 0.000000 27 H 1.772890 0.000000 28 H 1.766341 1.768428 0.000000 29 H 2.511103 3.066014 2.455462 0.000000 30 H 3.831226 3.884860 4.294930 2.395850 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.917118 -0.211591 -0.505958 2 6 0 0.583616 -0.219068 -0.235923 3 6 0 1.478856 0.168490 -1.245006 4 6 0 2.858586 0.170850 -1.035150 5 6 0 3.378915 -0.221392 0.198631 6 6 0 2.505749 -0.616605 1.213102 7 6 0 1.126740 -0.616377 0.997319 8 1 0 0.468620 -0.937723 1.798904 9 1 0 2.897555 -0.930659 2.177411 10 1 0 4.452669 -0.225002 0.366160 11 1 0 3.525812 0.474159 -1.838071 12 1 0 1.084646 0.469104 -2.213327 13 6 0 -1.573648 -1.556087 -0.104655 14 6 0 -3.029091 -1.720652 -0.557536 15 1 0 -3.380329 -2.739885 -0.360319 16 1 0 -3.707394 -1.036012 -0.037126 17 1 0 -3.132715 -1.536753 -1.634457 18 1 0 -0.971919 -2.362167 -0.543764 19 1 0 -1.514969 -1.701191 0.981466 20 6 0 -1.653927 1.044271 0.071765 21 6 0 -1.104878 2.345331 -0.532605 22 1 0 -1.139290 2.322660 -1.628787 23 1 0 -1.695023 3.206758 -0.198119 24 1 0 -0.064244 2.516761 -0.234931 25 6 0 -1.666041 1.128646 1.605529 26 1 0 -2.090052 0.229682 2.067268 27 1 0 -0.656279 1.270712 2.006530 28 1 0 -2.273970 1.981093 1.930556 29 1 0 -2.697572 0.953881 -0.259122 30 1 0 -1.032117 -0.130318 -1.597356 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3935199 0.6081085 0.5551060 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.2206452057 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.62D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005495 0.003027 0.001443 Ang= 0.74 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.128985015 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000239732 0.000777677 -0.000915514 2 6 0.000001808 -0.000035950 0.000809076 3 6 -0.000316861 -0.000015081 -0.000190254 4 6 -0.000069475 -0.000017096 -0.000067616 5 6 -0.000015141 -0.000040095 -0.000101690 6 6 -0.000037395 0.000043164 -0.000003731 7 6 0.000387816 -0.000121797 -0.000311345 8 1 -0.000083061 0.000021641 0.000049983 9 1 0.000023056 -0.000011165 0.000050743 10 1 -0.000008155 0.000041033 0.000029538 11 1 0.000013242 0.000011338 -0.000004440 12 1 0.000075677 0.000026982 0.000086008 13 6 0.000044051 0.000051170 0.000428340 14 6 0.000085765 0.000055836 0.000010219 15 1 -0.000018738 -0.000002720 -0.000039522 16 1 0.000082470 0.000162958 -0.000016346 17 1 -0.000036162 -0.000059994 -0.000048359 18 1 0.000042212 -0.000034325 -0.000014356 19 1 0.000037734 -0.000053774 -0.000115475 20 6 -0.000155913 -0.001011764 0.000593215 21 6 -0.000040223 0.000102208 0.000101322 22 1 0.000103300 0.000075879 0.000025450 23 1 0.000039197 0.000031725 -0.000090823 24 1 0.000043271 0.000083628 -0.000107828 25 6 0.000208882 -0.000335103 0.000006377 26 1 -0.000051265 0.000091548 -0.000065905 27 1 0.000000168 0.000140093 -0.000028600 28 1 -0.000059842 0.000164286 0.000061579 29 1 -0.000046778 0.000005502 -0.000114771 30 1 -0.000009909 -0.000147804 -0.000015276 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011764 RMS 0.000226246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000750386 RMS 0.000115998 Search for a local minimum. Step number 6 out of a maximum of 169 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 3 4 5 6 DE= -2.73D-05 DEPred=-2.79D-05 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.4270D+00 4.1766D-01 Trust test= 9.80D-01 RLast= 1.39D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00125 0.00234 0.00258 0.00287 0.00353 Eigenvalues --- 0.00554 0.01855 0.02783 0.02811 0.02831 Eigenvalues --- 0.02846 0.02854 0.02864 0.02867 0.02873 Eigenvalues --- 0.03142 0.03336 0.03420 0.04671 0.04728 Eigenvalues --- 0.05014 0.05120 0.05268 0.05301 0.05367 Eigenvalues --- 0.05447 0.05468 0.05545 0.05982 0.08593 Eigenvalues --- 0.12425 0.15732 0.15943 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16015 0.16051 0.16142 Eigenvalues --- 0.17288 0.17573 0.18116 0.19924 0.21995 Eigenvalues --- 0.22001 0.23466 0.23574 0.25315 0.28211 Eigenvalues --- 0.28463 0.28663 0.28783 0.29201 0.30659 Eigenvalues --- 0.31853 0.31875 0.31944 0.32078 0.32147 Eigenvalues --- 0.32186 0.32208 0.32239 0.32255 0.32278 Eigenvalues --- 0.32462 0.32483 0.32628 0.33327 0.33388 Eigenvalues --- 0.33411 0.33494 0.34339 0.50354 0.50611 Eigenvalues --- 0.55990 0.56416 0.56964 0.58391 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.96581459D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80117 0.15665 -0.11724 0.08396 0.07546 Iteration 1 RMS(Cart)= 0.01308350 RMS(Int)= 0.00007955 Iteration 2 RMS(Cart)= 0.00009638 RMS(Int)= 0.00000607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88156 0.00035 0.00125 0.00008 0.00133 2.88289 R2 2.92740 -0.00030 -0.00050 -0.00024 -0.00074 2.92665 R3 2.96021 -0.00075 -0.00083 -0.00207 -0.00291 2.95730 R4 2.07954 0.00005 0.00043 -0.00016 0.00026 2.07981 R5 2.65229 -0.00029 -0.00040 -0.00033 -0.00073 2.65156 R6 2.65486 -0.00032 -0.00083 -0.00008 -0.00091 2.65395 R7 2.63730 -0.00010 -0.00023 -0.00008 -0.00031 2.63699 R8 2.05574 0.00002 0.00032 -0.00020 0.00012 2.05586 R9 2.63670 -0.00007 -0.00021 -0.00003 -0.00024 2.63645 R10 2.05439 0.00001 0.00042 -0.00030 0.00012 2.05451 R11 2.63735 -0.00010 -0.00032 0.00000 -0.00031 2.63703 R12 2.05366 0.00003 0.00046 -0.00028 0.00018 2.05385 R13 2.63766 0.00000 -0.00007 -0.00001 -0.00009 2.63757 R14 2.05454 0.00000 0.00040 -0.00032 0.00009 2.05462 R15 2.05183 0.00005 0.00055 -0.00032 0.00023 2.05206 R16 2.89720 0.00007 0.00029 0.00020 0.00048 2.89769 R17 2.07411 0.00003 0.00026 -0.00014 0.00011 2.07422 R18 2.07367 -0.00008 0.00025 -0.00040 -0.00015 2.07352 R19 2.07104 0.00003 0.00030 -0.00012 0.00017 2.07121 R20 2.06979 0.00012 0.00034 -0.00001 0.00033 2.07013 R21 2.07381 -0.00001 0.00013 -0.00011 0.00002 2.07383 R22 2.90273 0.00024 0.00059 0.00043 0.00102 2.90375 R23 2.90287 -0.00005 0.00014 -0.00018 -0.00004 2.90283 R24 2.07599 0.00011 0.00054 -0.00020 0.00034 2.07633 R25 2.07295 0.00005 0.00029 -0.00006 0.00023 2.07318 R26 2.07200 0.00007 0.00028 -0.00001 0.00027 2.07227 R27 2.07088 -0.00009 0.00009 -0.00022 -0.00013 2.07075 R28 2.07106 0.00002 0.00027 -0.00011 0.00015 2.07121 R29 2.07061 0.00000 0.00024 -0.00026 -0.00002 2.07059 R30 2.07172 0.00011 0.00031 0.00010 0.00041 2.07213 A1 1.94655 0.00008 0.00144 -0.00036 0.00109 1.94764 A2 1.98400 0.00012 -0.00100 0.00111 0.00011 1.98410 A3 1.85339 -0.00003 0.00065 -0.00090 -0.00025 1.85314 A4 1.98333 -0.00020 -0.00203 0.00089 -0.00114 1.98219 A5 1.85119 -0.00004 -0.00083 -0.00025 -0.00109 1.85010 A6 1.83114 0.00008 0.00202 -0.00078 0.00124 1.83238 A7 2.09334 0.00004 0.00077 -0.00051 0.00026 2.09360 A8 2.13805 -0.00013 -0.00089 0.00031 -0.00057 2.13748 A9 2.05174 0.00008 0.00013 0.00019 0.00032 2.05206 A10 2.12111 -0.00002 -0.00019 -0.00004 -0.00022 2.12088 A11 2.07731 0.00012 0.00068 0.00030 0.00097 2.07828 A12 2.08476 -0.00010 -0.00049 -0.00025 -0.00074 2.08402 A13 2.09575 0.00000 0.00009 0.00000 0.00009 2.09583 A14 2.08999 -0.00002 -0.00003 -0.00009 -0.00013 2.08986 A15 2.09744 0.00001 -0.00005 0.00010 0.00005 2.09748 A16 2.08180 -0.00003 0.00000 -0.00001 0.00000 2.08179 A17 2.10100 0.00002 0.00000 0.00005 0.00005 2.10105 A18 2.10037 0.00000 0.00000 -0.00004 -0.00004 2.10033 A19 2.10099 -0.00006 -0.00025 -0.00001 -0.00027 2.10072 A20 2.09561 -0.00003 -0.00014 -0.00016 -0.00029 2.09532 A21 2.08657 0.00009 0.00039 0.00017 0.00056 2.08714 A22 2.11496 0.00002 0.00021 -0.00013 0.00009 2.11504 A23 2.09143 0.00008 0.00011 0.00046 0.00057 2.09200 A24 2.07677 -0.00010 -0.00032 -0.00034 -0.00065 2.07612 A25 2.00311 -0.00044 -0.00178 -0.00030 -0.00207 2.00104 A26 1.87699 0.00016 0.00177 -0.00007 0.00171 1.87870 A27 1.92678 0.00017 0.00076 -0.00007 0.00070 1.92748 A28 1.90016 0.00014 -0.00088 0.00090 0.00001 1.90018 A29 1.90598 0.00005 -0.00069 -0.00029 -0.00098 1.90500 A30 1.84372 -0.00005 0.00102 -0.00014 0.00090 1.84462 A31 1.92935 0.00005 0.00033 0.00018 0.00051 1.92986 A32 1.96109 -0.00010 0.00012 -0.00054 -0.00042 1.96067 A33 1.94071 0.00008 -0.00020 0.00053 0.00033 1.94104 A34 1.87271 0.00004 -0.00021 0.00036 0.00015 1.87286 A35 1.87777 -0.00006 -0.00014 -0.00023 -0.00037 1.87740 A36 1.87868 -0.00002 0.00008 -0.00031 -0.00022 1.87845 A37 1.94532 0.00033 0.00219 0.00048 0.00268 1.94800 A38 1.99982 0.00001 -0.00083 0.00142 0.00058 2.00040 A39 1.84398 -0.00011 0.00185 -0.00195 -0.00011 1.84387 A40 1.92745 -0.00026 -0.00158 0.00032 -0.00125 1.92620 A41 1.86581 -0.00004 -0.00159 0.00027 -0.00129 1.86452 A42 1.87314 0.00007 -0.00010 -0.00078 -0.00086 1.87228 A43 1.94385 0.00016 0.00060 0.00056 0.00116 1.94501 A44 1.93162 -0.00008 -0.00035 -0.00051 -0.00087 1.93075 A45 1.94449 0.00011 0.00074 0.00040 0.00114 1.94563 A46 1.87989 -0.00008 -0.00073 -0.00027 -0.00100 1.87889 A47 1.88017 -0.00009 0.00037 -0.00032 0.00006 1.88023 A48 1.88109 -0.00004 -0.00071 0.00012 -0.00060 1.88049 A49 1.95914 0.00010 0.00076 0.00040 0.00115 1.96030 A50 1.94471 0.00006 0.00015 0.00029 0.00044 1.94515 A51 1.92101 0.00010 0.00006 0.00018 0.00024 1.92126 A52 1.88462 -0.00002 0.00007 0.00037 0.00044 1.88506 A53 1.87376 -0.00010 -0.00076 -0.00009 -0.00085 1.87291 A54 1.87728 -0.00015 -0.00036 -0.00123 -0.00159 1.87569 D1 2.26075 0.00005 0.01668 -0.00372 0.01296 2.27371 D2 -0.86950 0.00004 0.01497 -0.00264 0.01232 -0.85718 D3 -1.75248 -0.00007 0.01424 -0.00180 0.01244 -1.74003 D4 1.40046 -0.00007 0.01253 -0.00073 0.01180 1.41226 D5 0.25174 0.00007 0.01656 -0.00272 0.01384 0.26559 D6 -2.87851 0.00006 0.01485 -0.00165 0.01320 -2.86531 D7 -2.97068 -0.00004 0.01347 -0.00781 0.00566 -2.96502 D8 -0.85367 -0.00003 0.01248 -0.00691 0.00558 -0.84808 D9 1.14964 0.00010 0.01512 -0.00714 0.00798 1.15762 D10 1.04220 -0.00009 0.01538 -0.00984 0.00553 1.04773 D11 -3.12397 -0.00008 0.01438 -0.00893 0.00545 -3.11852 D12 -1.12066 0.00004 0.01703 -0.00917 0.00784 -1.11282 D13 -0.96032 -0.00006 0.01449 -0.00920 0.00529 -0.95503 D14 1.15670 -0.00004 0.01349 -0.00829 0.00521 1.16191 D15 -3.12318 0.00008 0.01614 -0.00853 0.00761 -3.11557 D16 1.04900 0.00000 0.01189 -0.00288 0.00903 1.05802 D17 -1.15576 0.00007 0.01286 -0.00490 0.00797 -1.14779 D18 3.06936 0.00006 0.01222 -0.00343 0.00878 3.07813 D19 -2.98277 0.00003 0.01118 -0.00155 0.00963 -2.97314 D20 1.09566 0.00010 0.01216 -0.00357 0.00858 1.10423 D21 -0.96241 0.00009 0.01151 -0.00210 0.00939 -0.95302 D22 -0.96838 -0.00007 0.01038 -0.00188 0.00851 -0.95987 D23 3.11005 0.00000 0.01135 -0.00391 0.00745 3.11750 D24 1.05198 -0.00001 0.01071 -0.00244 0.00826 1.06025 D25 -3.13870 -0.00003 -0.00259 0.00098 -0.00160 -3.14030 D26 -0.00198 0.00001 -0.00213 0.00167 -0.00046 -0.00244 D27 -0.00790 -0.00002 -0.00096 -0.00004 -0.00099 -0.00889 D28 3.12883 0.00002 -0.00050 0.00065 0.00014 3.12897 D29 3.13796 0.00003 0.00253 -0.00081 0.00173 3.13969 D30 0.00492 0.00001 0.00100 -0.00049 0.00052 0.00544 D31 0.00745 0.00002 0.00085 0.00025 0.00110 0.00855 D32 -3.12558 0.00000 -0.00068 0.00057 -0.00011 -3.12569 D33 0.00309 0.00000 0.00034 -0.00009 0.00025 0.00334 D34 3.13891 0.00003 0.00089 0.00024 0.00113 3.14004 D35 -3.13362 -0.00003 -0.00012 -0.00078 -0.00089 -3.13451 D36 0.00220 -0.00001 0.00043 -0.00045 -0.00001 0.00219 D37 0.00240 0.00001 0.00041 0.00000 0.00041 0.00282 D38 3.13755 0.00003 0.00086 0.00034 0.00119 3.13874 D39 -3.13339 -0.00002 -0.00014 -0.00033 -0.00047 -3.13386 D40 0.00175 0.00000 0.00030 0.00001 0.00031 0.00206 D41 -0.00282 0.00000 -0.00052 0.00021 -0.00031 -0.00313 D42 3.13491 0.00000 0.00001 -0.00009 -0.00007 3.13484 D43 -3.13797 -0.00002 -0.00096 -0.00013 -0.00109 -3.13905 D44 -0.00023 -0.00002 -0.00043 -0.00043 -0.00085 -0.00109 D45 -0.00223 -0.00001 -0.00013 -0.00034 -0.00047 -0.00270 D46 3.13088 0.00001 0.00139 -0.00065 0.00074 3.13161 D47 -3.13998 -0.00002 -0.00066 -0.00004 -0.00070 -3.14068 D48 -0.00687 0.00001 0.00086 -0.00035 0.00051 -0.00637 D49 3.00713 0.00007 0.01413 0.00440 0.01853 3.02567 D50 -1.18450 0.00009 0.01417 0.00462 0.01879 -1.16571 D51 0.92262 0.00006 0.01422 0.00423 0.01844 0.94106 D52 0.90284 0.00005 0.01367 0.00403 0.01770 0.92054 D53 2.99439 0.00007 0.01371 0.00425 0.01796 3.01235 D54 -1.18168 0.00004 0.01376 0.00385 0.01761 -1.16406 D55 -1.10219 0.00000 0.01329 0.00386 0.01715 -1.08504 D56 0.98936 0.00002 0.01333 0.00408 0.01741 1.00677 D57 3.09648 -0.00001 0.01338 0.00369 0.01706 3.11354 D58 0.95063 -0.00001 -0.00239 -0.00728 -0.00967 0.94096 D59 3.04137 -0.00006 -0.00315 -0.00759 -0.01074 3.03063 D60 -1.14915 -0.00008 -0.00380 -0.00752 -0.01131 -1.16047 D61 -3.08863 0.00006 -0.00304 -0.00474 -0.00778 -3.09641 D62 -0.99789 0.00001 -0.00380 -0.00506 -0.00885 -1.00674 D63 1.09477 -0.00001 -0.00445 -0.00499 -0.00943 1.08535 D64 -1.05629 -0.00002 -0.00481 -0.00535 -0.01019 -1.06648 D65 1.03445 -0.00007 -0.00557 -0.00567 -0.01126 1.02319 D66 3.12711 -0.00009 -0.00622 -0.00560 -0.01183 3.11528 D67 -0.96715 0.00007 -0.00720 0.00310 -0.00409 -0.97124 D68 1.14911 0.00015 -0.00645 0.00407 -0.00239 1.14673 D69 -3.05306 0.00006 -0.00677 0.00284 -0.00393 -3.05699 D70 3.10207 -0.00017 -0.00818 0.00103 -0.00715 3.09491 D71 -1.06485 -0.00009 -0.00744 0.00199 -0.00545 -1.07030 D72 1.01616 -0.00018 -0.00775 0.00076 -0.00699 1.00917 D73 1.07429 -0.00002 -0.00545 0.00098 -0.00446 1.06983 D74 -3.09263 0.00006 -0.00470 0.00195 -0.00276 -3.09539 D75 -1.01162 -0.00003 -0.00502 0.00072 -0.00431 -1.01592 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000116 0.000300 YES Maximum Displacement 0.053729 0.001800 NO RMS Displacement 0.013090 0.001200 NO Predicted change in Energy=-8.254493D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059056 0.032484 0.016584 2 6 0 0.033652 0.025122 1.541912 3 6 0 1.225554 -0.148606 2.261636 4 6 0 1.239794 -0.162196 3.656931 5 6 0 0.050986 -0.004871 4.369975 6 6 0 -1.146143 0.161898 3.672573 7 6 0 -1.153655 0.174946 2.276912 8 1 0 -2.099419 0.296860 1.757439 9 1 0 -2.080794 0.279277 4.215512 10 1 0 0.056095 -0.017336 5.456740 11 1 0 2.179827 -0.300371 4.185372 12 1 0 2.158057 -0.278907 1.716644 13 6 0 -1.006903 -0.922173 -0.575775 14 6 0 -0.886061 -1.157448 -2.086181 15 1 0 -1.592821 -1.928533 -2.413622 16 1 0 -1.098406 -0.253064 -2.666733 17 1 0 0.122283 -1.496349 -2.355857 18 1 0 -0.915142 -1.885604 -0.057923 19 1 0 -2.016502 -0.557799 -0.347906 20 6 0 0.028354 1.468078 -0.605636 21 6 0 1.242628 2.301197 -0.166798 22 1 0 2.184420 1.780424 -0.379884 23 1 0 1.265385 3.260257 -0.698034 24 1 0 1.215279 2.515094 0.907571 25 6 0 -1.272290 2.246138 -0.355469 26 1 0 -2.157276 1.699478 -0.700818 27 1 0 -1.406625 2.470496 0.708577 28 1 0 -1.248704 3.201624 -0.892917 29 1 0 0.117884 1.322587 -1.691020 30 1 0 1.035072 -0.383649 -0.275845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525557 0.000000 3 C 2.536488 1.403145 0.000000 4 C 3.831993 2.441961 1.395434 0.000000 5 C 4.353559 2.828276 2.417719 1.395152 0.000000 6 C 3.851690 2.439333 2.777068 2.407899 1.395456 7 C 2.569056 1.404411 2.401157 2.783292 2.421654 8 H 2.785586 2.161084 3.392359 3.868998 3.397150 9 H 4.719202 3.418131 3.864279 3.396059 2.156173 10 H 5.440385 3.915123 3.404931 2.159036 1.086848 11 H 4.689057 3.420511 2.152772 1.087200 2.157165 12 H 2.719003 2.153152 1.087914 2.149778 3.399267 13 C 1.548718 2.542581 3.692312 4.851908 5.140138 14 C 2.594380 3.925226 4.937630 6.204283 6.624835 15 H 3.532731 4.701960 5.741900 6.927862 7.240150 16 H 2.936229 4.367108 5.449818 6.742712 7.134281 17 H 2.823084 4.185132 4.935064 6.259586 6.889587 18 H 2.152598 2.666563 3.602790 4.627529 4.906816 19 H 2.188431 2.848568 4.181875 5.176745 5.180603 20 C 1.564937 2.587297 3.502599 4.721743 5.189103 21 C 2.565449 3.092221 3.449509 4.548540 5.226880 22 H 2.780225 3.376416 3.408549 4.578424 5.504542 23 H 3.519151 4.123181 4.514596 5.538914 6.149841 24 H 2.879941 2.828178 2.988125 3.837638 4.437797 25 C 2.609821 3.199757 4.338578 5.311308 5.398881 26 H 2.864552 3.554359 4.861593 5.830600 5.787415 27 H 2.927623 2.957819 4.024928 4.756825 4.653805 28 H 3.546952 4.202736 5.224671 6.181345 6.298320 29 H 2.140966 3.484589 4.360600 5.662495 6.205021 30 H 1.100586 2.115225 2.555453 3.944323 4.763985 6 7 8 9 10 6 C 0.000000 7 C 1.395742 0.000000 8 H 2.143523 1.085903 0.000000 9 H 1.087259 2.151428 2.458207 0.000000 10 H 2.158878 3.407605 4.292993 2.488960 0.000000 11 H 3.396871 3.870432 4.956156 4.299975 2.491329 12 H 3.864934 3.389295 4.296426 4.952149 4.298253 13 C 4.386691 3.059907 2.850179 5.055013 6.191924 14 C 5.913676 4.569843 4.284934 6.572892 7.686558 15 H 6.450674 5.159322 4.754657 7.004139 8.265240 16 H 6.353052 4.962446 4.569217 6.972358 8.208486 17 H 6.379707 5.087612 5.007071 7.154670 7.951637 18 H 4.261717 3.123173 3.075907 4.930285 5.902985 19 H 4.176092 2.858512 2.273718 4.640002 6.187219 20 C 4.624783 3.373191 3.388701 5.394925 6.241764 21 C 5.002359 4.029248 4.346187 5.859858 6.197389 22 H 5.489507 4.558385 5.012025 6.446950 6.467448 23 H 5.875160 4.921505 5.112043 6.650271 7.077163 24 H 4.331176 3.600450 4.077998 5.177398 5.334027 25 C 4.537079 3.351617 2.991355 5.041437 6.377279 26 H 4.744797 3.492611 2.830851 5.117922 6.764760 27 H 3.765998 2.791633 2.510930 4.189813 5.556429 28 H 5.485814 4.383792 4.023153 5.943781 7.237565 29 H 5.631438 4.321849 4.226159 6.388255 7.272529 30 H 4.543714 3.408684 3.797680 5.506395 5.827102 11 12 13 14 15 11 H 0.000000 12 H 2.468917 0.000000 13 C 5.762847 3.960549 0.000000 14 C 7.033251 4.949744 1.533390 0.000000 15 H 7.773706 5.818028 2.175717 1.096038 0.000000 16 H 7.596077 5.460697 2.197313 1.095464 1.765137 17 H 6.960713 4.712940 2.184819 1.097423 1.769662 18 H 5.486105 3.895525 1.097629 2.155200 2.451614 19 H 6.182723 4.665522 1.097262 2.158489 2.515074 20 C 5.541660 3.602856 2.604985 3.149850 4.175402 21 C 5.156343 3.322995 3.951932 4.491946 5.565843 22 H 5.017100 2.938872 4.186519 4.579344 5.670979 23 H 6.112440 4.376439 4.761404 5.106055 6.167344 24 H 4.427321 3.057756 4.353529 5.183218 6.217843 25 C 6.246683 4.736748 3.187030 3.837829 4.665470 26 H 6.832621 5.327310 2.865667 3.420123 4.051514 27 H 5.712130 4.613282 3.649594 4.609082 5.397615 28 H 7.057464 5.525389 4.143036 4.533971 5.361853 29 H 6.435649 4.282437 2.747338 2.704558 3.744121 30 H 4.606502 2.289559 2.132986 2.750788 3.723248 16 17 18 19 20 16 H 0.000000 17 H 1.769882 0.000000 18 H 3.082963 2.551132 0.000000 19 H 2.512513 3.080121 1.749329 0.000000 20 C 2.912050 3.443824 3.526663 2.889989 0.000000 21 C 4.272512 4.524213 4.711383 4.339192 1.536597 22 H 4.487949 4.346736 4.811518 4.807916 2.190238 23 H 4.669765 5.165303 5.625329 5.046873 2.179608 24 H 5.078532 5.285478 4.983675 4.632851 2.189710 25 C 3.408546 4.466832 4.157809 2.901029 1.536110 26 H 2.966217 4.260147 3.848250 2.289031 2.199905 27 H 4.348045 5.240627 4.450245 3.264762 2.188872 28 H 3.886371 5.107910 5.166079 3.875540 2.172231 29 H 2.216766 2.896278 3.745215 3.145697 1.098746 30 H 3.207043 2.529374 2.471173 3.057389 2.133339 21 22 23 24 25 21 C 0.000000 22 H 1.097078 0.000000 23 H 1.096598 1.770805 0.000000 24 H 1.095796 1.771021 1.770804 0.000000 25 C 2.522587 3.488026 2.754194 2.802786 0.000000 26 H 3.493794 4.354293 3.761735 3.824431 1.096040 27 H 2.795262 3.815304 3.121205 2.629823 1.095708 28 H 2.746772 3.750913 2.522313 3.127985 1.096522 29 H 2.132131 2.489832 2.461168 3.062520 2.137575 30 H 2.695064 2.452557 3.675506 3.136186 3.499434 26 27 28 29 30 26 H 0.000000 27 H 1.773229 0.000000 28 H 1.766026 1.767561 0.000000 29 H 2.509761 3.065924 2.456687 0.000000 30 H 3.835506 3.882926 4.295415 2.398999 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918150 -0.208055 -0.504775 2 6 0 0.583916 -0.218354 -0.238284 3 6 0 1.476010 0.193604 -1.239920 4 6 0 2.855860 0.195787 -1.031965 5 6 0 3.379250 -0.221518 0.192113 6 6 0 2.509010 -0.641956 1.198698 7 6 0 1.129790 -0.641451 0.984573 8 1 0 0.474150 -0.982119 1.780354 9 1 0 2.903588 -0.975707 2.155281 10 1 0 4.453295 -0.224293 0.358421 11 1 0 3.520862 0.519459 -1.828842 12 1 0 1.080153 0.514933 -2.200962 13 6 0 -1.575249 -1.555397 -0.115651 14 6 0 -3.029458 -1.714107 -0.575402 15 1 0 -3.389482 -2.728923 -0.370876 16 1 0 -3.705598 -1.019438 -0.065195 17 1 0 -3.126050 -1.539597 -1.654547 18 1 0 -0.973163 -2.359281 -0.558431 19 1 0 -1.522154 -1.708250 0.969614 20 6 0 -1.652942 1.040535 0.086943 21 6 0 -1.116571 2.349697 -0.512667 22 1 0 -1.151935 2.332730 -1.609043 23 1 0 -1.715384 3.203588 -0.173815 24 1 0 -0.077701 2.531249 -0.215083 25 6 0 -1.652406 1.115651 1.621216 26 1 0 -2.073413 0.214771 2.082162 27 1 0 -0.639636 1.255988 2.015142 28 1 0 -2.256941 1.966747 1.956678 29 1 0 -2.699477 0.948554 -0.234841 30 1 0 -1.035475 -0.117022 -1.595296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3926537 0.6085275 0.5548119 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.2108821264 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005985 -0.000858 -0.000258 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.128993266 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033340 0.000228972 -0.000270518 2 6 -0.000036719 -0.000030121 0.000099239 3 6 0.000047355 -0.000002446 -0.000119230 4 6 0.000086825 0.000001558 0.000069623 5 6 -0.000003524 -0.000014026 0.000110847 6 6 -0.000093577 0.000029835 0.000068358 7 6 -0.000018879 0.000060125 -0.000164927 8 1 0.000026187 -0.000003414 0.000005709 9 1 0.000023710 -0.000013020 -0.000013992 10 1 -0.000005597 0.000001106 -0.000030979 11 1 -0.000028468 -0.000012656 -0.000014331 12 1 -0.000026087 -0.000002323 0.000020657 13 6 -0.000045675 0.000012277 0.000012910 14 6 -0.000037207 -0.000019976 -0.000029215 15 1 0.000017791 0.000014217 0.000016944 16 1 -0.000021785 -0.000061220 0.000025384 17 1 -0.000008495 0.000012503 0.000003016 18 1 0.000016529 0.000043468 -0.000010043 19 1 -0.000013131 -0.000024234 -0.000022251 20 6 0.000041331 -0.000286935 0.000091234 21 6 -0.000015897 0.000066448 0.000012659 22 1 -0.000024219 0.000014288 0.000013908 23 1 -0.000026413 -0.000022289 -0.000008360 24 1 0.000002497 -0.000031888 -0.000002075 25 6 0.000034927 -0.000043285 -0.000026189 26 1 0.000035005 0.000012211 0.000010982 27 1 -0.000010345 -0.000010162 0.000047955 28 1 0.000000411 0.000010421 0.000019588 29 1 0.000050629 0.000083134 0.000043755 30 1 -0.000000521 -0.000012568 0.000039340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286935 RMS 0.000063850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273473 RMS 0.000049863 Search for a local minimum. Step number 7 out of a maximum of 169 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 3 4 5 6 7 DE= -8.25D-06 DEPred=-8.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 1.4270D+00 2.3439D-01 Trust test= 1.00D+00 RLast= 7.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00129 0.00224 0.00242 0.00289 0.00377 Eigenvalues --- 0.00562 0.01851 0.02780 0.02802 0.02831 Eigenvalues --- 0.02846 0.02856 0.02861 0.02868 0.02878 Eigenvalues --- 0.03138 0.03352 0.03711 0.04562 0.04739 Eigenvalues --- 0.04894 0.05180 0.05291 0.05320 0.05409 Eigenvalues --- 0.05450 0.05464 0.05536 0.05954 0.08571 Eigenvalues --- 0.12338 0.15214 0.15937 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16006 0.16021 0.16081 0.16195 Eigenvalues --- 0.17351 0.17635 0.17921 0.20418 0.21985 Eigenvalues --- 0.22004 0.23473 0.24135 0.25212 0.26012 Eigenvalues --- 0.28354 0.28642 0.28807 0.29320 0.31018 Eigenvalues --- 0.31850 0.31885 0.31988 0.32089 0.32164 Eigenvalues --- 0.32195 0.32207 0.32242 0.32263 0.32277 Eigenvalues --- 0.32393 0.32600 0.33058 0.33328 0.33389 Eigenvalues --- 0.33413 0.33491 0.35635 0.50238 0.50440 Eigenvalues --- 0.55962 0.56353 0.56969 0.59670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.52293715D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80184 0.32637 -0.12660 -0.06810 0.06649 Iteration 1 RMS(Cart)= 0.00601553 RMS(Int)= 0.00001023 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88289 0.00003 0.00001 0.00027 0.00029 2.88317 R2 2.92665 0.00009 0.00022 -0.00026 -0.00004 2.92662 R3 2.95730 -0.00027 -0.00023 -0.00090 -0.00112 2.95618 R4 2.07981 -0.00001 0.00012 -0.00012 0.00000 2.07981 R5 2.65156 0.00001 -0.00001 -0.00008 -0.00009 2.65147 R6 2.65395 -0.00003 -0.00004 -0.00008 -0.00012 2.65383 R7 2.63699 0.00010 -0.00005 0.00013 0.00009 2.63708 R8 2.05586 -0.00003 0.00012 -0.00017 -0.00005 2.05581 R9 2.63645 0.00008 -0.00004 0.00010 0.00007 2.63652 R10 2.05451 -0.00003 0.00012 -0.00017 -0.00005 2.05446 R11 2.63703 0.00008 -0.00003 0.00010 0.00008 2.63711 R12 2.05385 -0.00003 0.00014 -0.00018 -0.00005 2.05380 R13 2.63757 0.00009 -0.00007 0.00017 0.00010 2.63767 R14 2.05462 -0.00003 0.00012 -0.00018 -0.00006 2.05456 R15 2.05206 -0.00003 0.00012 -0.00016 -0.00004 2.05201 R16 2.89769 -0.00002 0.00006 -0.00011 -0.00005 2.89764 R17 2.07422 -0.00004 0.00006 -0.00011 -0.00005 2.07417 R18 2.07352 0.00000 0.00005 -0.00007 -0.00002 2.07351 R19 2.07121 -0.00002 0.00008 -0.00012 -0.00004 2.07117 R20 2.07013 -0.00006 -0.00002 -0.00005 -0.00006 2.07006 R21 2.07383 -0.00001 0.00007 -0.00009 -0.00001 2.07382 R22 2.90375 -0.00004 0.00002 0.00000 0.00003 2.90377 R23 2.90283 -0.00005 0.00001 -0.00024 -0.00023 2.90260 R24 2.07633 -0.00005 0.00003 -0.00009 -0.00006 2.07627 R25 2.07318 -0.00003 0.00006 -0.00011 -0.00005 2.07313 R26 2.07227 -0.00001 0.00005 -0.00003 0.00002 2.07229 R27 2.07075 -0.00001 0.00007 -0.00015 -0.00008 2.07067 R28 2.07121 -0.00004 0.00007 -0.00013 -0.00005 2.07116 R29 2.07059 0.00005 0.00018 -0.00010 0.00008 2.07067 R30 2.07213 0.00000 0.00001 0.00007 0.00008 2.07220 A1 1.94764 -0.00006 -0.00030 -0.00057 -0.00086 1.94678 A2 1.98410 -0.00017 -0.00044 -0.00008 -0.00052 1.98359 A3 1.85314 0.00005 0.00024 -0.00019 0.00005 1.85318 A4 1.98219 0.00020 0.00055 0.00002 0.00058 1.98277 A5 1.85010 -0.00003 0.00014 0.00001 0.00015 1.85025 A6 1.83238 0.00002 -0.00016 0.00090 0.00074 1.83311 A7 2.09360 0.00004 0.00010 0.00001 0.00011 2.09371 A8 2.13748 -0.00009 -0.00010 -0.00014 -0.00023 2.13725 A9 2.05206 0.00005 0.00000 0.00012 0.00013 2.05219 A10 2.12088 -0.00002 0.00000 -0.00006 -0.00005 2.12083 A11 2.07828 0.00001 0.00003 0.00011 0.00014 2.07842 A12 2.08402 0.00000 -0.00003 -0.00006 -0.00009 2.08393 A13 2.09583 -0.00001 -0.00003 0.00002 -0.00001 2.09582 A14 2.08986 0.00000 0.00002 -0.00003 -0.00002 2.08985 A15 2.09748 0.00001 0.00001 0.00001 0.00002 2.09750 A16 2.08179 -0.00001 0.00003 -0.00004 -0.00001 2.08179 A17 2.10105 0.00001 0.00000 0.00003 0.00003 2.10108 A18 2.10033 0.00000 -0.00003 0.00000 -0.00002 2.10031 A19 2.10072 -0.00001 -0.00001 -0.00002 -0.00003 2.10069 A20 2.09532 0.00000 -0.00003 -0.00004 -0.00007 2.09525 A21 2.08714 0.00001 0.00004 0.00006 0.00010 2.08724 A22 2.11504 0.00000 0.00000 -0.00003 -0.00003 2.11501 A23 2.09200 0.00000 0.00001 0.00008 0.00010 2.09210 A24 2.07612 0.00001 -0.00001 -0.00005 -0.00006 2.07605 A25 2.00104 0.00019 0.00064 -0.00020 0.00043 2.00147 A26 1.87870 -0.00010 -0.00043 -0.00010 -0.00053 1.87817 A27 1.92748 -0.00001 0.00034 -0.00005 0.00029 1.92777 A28 1.90018 -0.00004 -0.00041 0.00040 -0.00001 1.90017 A29 1.90500 -0.00008 -0.00009 -0.00013 -0.00022 1.90478 A30 1.84462 0.00003 -0.00013 0.00012 0.00000 1.84462 A31 1.92986 -0.00002 0.00005 -0.00020 -0.00015 1.92972 A32 1.96067 0.00001 0.00004 -0.00013 -0.00009 1.96058 A33 1.94104 0.00000 0.00010 0.00010 0.00020 1.94124 A34 1.87286 0.00000 -0.00017 0.00019 0.00002 1.87287 A35 1.87740 0.00001 -0.00012 0.00007 -0.00004 1.87735 A36 1.87845 0.00001 0.00009 -0.00002 0.00007 1.87852 A37 1.94800 0.00008 -0.00055 0.00109 0.00055 1.94854 A38 2.00040 -0.00011 -0.00027 0.00000 -0.00027 2.00012 A39 1.84387 0.00005 0.00047 0.00016 0.00063 1.84450 A40 1.92620 -0.00002 -0.00012 -0.00045 -0.00057 1.92563 A41 1.86452 -0.00004 -0.00002 -0.00023 -0.00025 1.86427 A42 1.87228 0.00004 0.00059 -0.00064 -0.00005 1.87223 A43 1.94501 0.00001 0.00002 0.00019 0.00021 1.94522 A44 1.93075 -0.00005 0.00010 -0.00037 -0.00027 1.93048 A45 1.94563 -0.00001 0.00013 -0.00009 0.00003 1.94566 A46 1.87889 0.00002 -0.00015 0.00010 -0.00005 1.87884 A47 1.88023 0.00000 0.00003 -0.00009 -0.00006 1.88016 A48 1.88049 0.00003 -0.00014 0.00028 0.00014 1.88064 A49 1.96030 -0.00001 0.00012 -0.00012 0.00000 1.96029 A50 1.94515 -0.00001 0.00021 -0.00020 0.00001 1.94517 A51 1.92126 0.00002 -0.00015 0.00038 0.00023 1.92149 A52 1.88506 0.00000 0.00005 0.00001 0.00006 1.88512 A53 1.87291 0.00000 -0.00011 0.00014 0.00003 1.87294 A54 1.87569 0.00000 -0.00014 -0.00021 -0.00035 1.87534 D1 2.27371 -0.00005 -0.00232 -0.00252 -0.00484 2.26887 D2 -0.85718 -0.00007 -0.00274 -0.00279 -0.00553 -0.86271 D3 -1.74003 0.00002 -0.00220 -0.00307 -0.00527 -1.74530 D4 1.41226 0.00000 -0.00262 -0.00334 -0.00596 1.40630 D5 0.26559 -0.00001 -0.00248 -0.00214 -0.00462 0.26097 D6 -2.86531 -0.00003 -0.00290 -0.00241 -0.00530 -2.87061 D7 -2.96502 -0.00003 -0.00198 -0.00062 -0.00259 -2.96761 D8 -0.84808 -0.00003 -0.00240 -0.00031 -0.00271 -0.85079 D9 1.15762 -0.00006 -0.00261 -0.00024 -0.00286 1.15476 D10 1.04773 0.00009 -0.00158 -0.00002 -0.00160 1.04613 D11 -3.11852 0.00009 -0.00201 0.00029 -0.00172 -3.12024 D12 -1.11282 0.00006 -0.00222 0.00036 -0.00187 -1.11468 D13 -0.95503 -0.00002 -0.00176 -0.00113 -0.00288 -0.95791 D14 1.16191 -0.00002 -0.00218 -0.00082 -0.00300 1.15891 D15 -3.11557 -0.00005 -0.00240 -0.00075 -0.00315 -3.11872 D16 1.05802 -0.00002 -0.00305 -0.00234 -0.00538 1.05264 D17 -1.14779 0.00002 -0.00219 -0.00265 -0.00484 -1.15263 D18 3.07813 0.00000 -0.00308 -0.00197 -0.00504 3.07309 D19 -2.97314 -0.00009 -0.00335 -0.00319 -0.00655 -2.97969 D20 1.10423 -0.00004 -0.00249 -0.00351 -0.00601 1.09823 D21 -0.95302 -0.00006 -0.00338 -0.00283 -0.00621 -0.95924 D22 -0.95987 -0.00001 -0.00301 -0.00262 -0.00563 -0.96549 D23 3.11750 0.00004 -0.00215 -0.00293 -0.00508 3.11242 D24 1.06025 0.00002 -0.00304 -0.00225 -0.00529 1.05496 D25 -3.14030 -0.00001 -0.00031 -0.00010 -0.00041 -3.14071 D26 -0.00244 -0.00002 0.00005 -0.00023 -0.00018 -0.00262 D27 -0.00889 0.00001 0.00009 0.00015 0.00024 -0.00865 D28 3.12897 0.00000 0.00045 0.00003 0.00047 3.12944 D29 3.13969 0.00001 0.00040 0.00014 0.00054 3.14022 D30 0.00544 0.00001 0.00014 0.00030 0.00045 0.00588 D31 0.00855 -0.00001 -0.00002 -0.00012 -0.00014 0.00842 D32 -3.12569 -0.00001 -0.00027 0.00004 -0.00023 -3.12592 D33 0.00334 0.00000 -0.00014 -0.00001 -0.00015 0.00319 D34 3.14004 -0.00001 0.00026 -0.00033 -0.00008 3.13996 D35 -3.13451 0.00000 -0.00050 0.00011 -0.00039 -3.13490 D36 0.00219 0.00000 -0.00010 -0.00021 -0.00031 0.00188 D37 0.00282 0.00000 0.00011 -0.00016 -0.00005 0.00277 D38 3.13874 0.00000 0.00027 -0.00009 0.00018 3.13892 D39 -3.13386 0.00000 -0.00029 0.00017 -0.00012 -3.13398 D40 0.00206 0.00001 -0.00013 0.00023 0.00010 0.00217 D41 -0.00313 0.00000 -0.00004 0.00019 0.00015 -0.00298 D42 3.13484 0.00000 0.00017 -0.00012 0.00005 3.13489 D43 -3.13905 0.00000 -0.00020 0.00012 -0.00008 -3.13913 D44 -0.00109 0.00000 0.00001 -0.00019 -0.00017 -0.00126 D45 -0.00270 0.00000 -0.00001 -0.00004 -0.00005 -0.00275 D46 3.13161 0.00000 0.00024 -0.00020 0.00004 3.13165 D47 -3.14068 0.00001 -0.00022 0.00026 0.00004 -3.14064 D48 -0.00637 0.00001 0.00003 0.00010 0.00013 -0.00624 D49 3.02567 -0.00004 -0.00304 0.00113 -0.00191 3.02376 D50 -1.16571 -0.00005 -0.00319 0.00114 -0.00205 -1.16776 D51 0.94106 -0.00003 -0.00299 0.00110 -0.00189 0.93917 D52 0.92054 -0.00001 -0.00260 0.00109 -0.00151 0.91903 D53 3.01235 -0.00002 -0.00276 0.00111 -0.00165 3.01070 D54 -1.16406 -0.00001 -0.00255 0.00106 -0.00149 -1.16555 D55 -1.08504 0.00002 -0.00218 0.00080 -0.00138 -1.08642 D56 1.00677 0.00001 -0.00234 0.00082 -0.00152 1.00524 D57 3.11354 0.00003 -0.00213 0.00077 -0.00136 3.11218 D58 0.94096 0.00006 -0.00063 0.00075 0.00012 0.94108 D59 3.03063 0.00006 -0.00074 0.00075 0.00001 3.03064 D60 -1.16047 0.00007 -0.00077 0.00080 0.00003 -1.16043 D61 -3.09641 -0.00003 -0.00152 0.00125 -0.00027 -3.09668 D62 -1.00674 -0.00003 -0.00163 0.00125 -0.00038 -1.00712 D63 1.08535 -0.00003 -0.00166 0.00130 -0.00036 1.08499 D64 -1.06648 -0.00002 -0.00089 0.00012 -0.00077 -1.06725 D65 1.02319 -0.00002 -0.00100 0.00012 -0.00088 1.02231 D66 3.11528 -0.00002 -0.00103 0.00017 -0.00086 3.11442 D67 -0.97124 -0.00001 -0.00245 0.00036 -0.00209 -0.97333 D68 1.14673 -0.00002 -0.00216 0.00015 -0.00201 1.14472 D69 -3.05699 -0.00002 -0.00229 0.00001 -0.00228 -3.05927 D70 3.09491 -0.00002 -0.00138 -0.00075 -0.00213 3.09278 D71 -1.07030 -0.00003 -0.00109 -0.00096 -0.00204 -1.07235 D72 1.00917 -0.00003 -0.00122 -0.00110 -0.00232 1.00685 D73 1.06983 0.00003 -0.00163 0.00013 -0.00150 1.06833 D74 -3.09539 0.00001 -0.00133 -0.00008 -0.00141 -3.09680 D75 -1.01592 0.00001 -0.00147 -0.00022 -0.00169 -1.01761 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.022506 0.001800 NO RMS Displacement 0.006016 0.001200 NO Predicted change in Energy=-2.056454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060950 0.032138 0.015806 2 6 0 0.035660 0.024874 1.541287 3 6 0 1.226667 -0.154561 2.260996 4 6 0 1.240829 -0.167722 3.656343 5 6 0 0.052809 -0.004003 4.369331 6 6 0 -1.143455 0.168748 3.671823 7 6 0 -1.150848 0.181203 2.276103 8 1 0 -2.095947 0.307886 1.756611 9 1 0 -2.077428 0.291187 4.214751 10 1 0 0.057831 -0.015929 5.456076 11 1 0 2.180127 -0.310481 4.184813 12 1 0 2.158570 -0.289511 1.716160 13 6 0 -1.005380 -0.922929 -0.575172 14 6 0 -0.888326 -1.156748 -2.086075 15 1 0 -1.593894 -1.929597 -2.411848 16 1 0 -1.105095 -0.252558 -2.665230 17 1 0 0.120104 -1.492613 -2.359176 18 1 0 -0.910912 -1.886660 -0.058419 19 1 0 -2.014938 -0.560255 -0.344472 20 6 0 0.029514 1.467445 -0.605540 21 6 0 1.239193 2.304149 -0.160821 22 1 0 2.183651 1.786549 -0.369663 23 1 0 1.261249 3.263357 -0.691839 24 1 0 1.206231 2.517651 0.913426 25 6 0 -1.274123 2.241854 -0.360423 26 1 0 -2.155979 1.694020 -0.711771 27 1 0 -1.414589 2.463417 0.703463 28 1 0 -1.250039 3.198866 -0.895210 29 1 0 0.124294 1.323461 -1.690649 30 1 0 1.036859 -0.384183 -0.276722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525709 0.000000 3 C 2.536658 1.403095 0.000000 4 C 3.832175 2.441922 1.395480 0.000000 5 C 4.353683 2.828243 2.417785 1.395187 0.000000 6 C 3.851717 2.439302 2.777129 2.407958 1.395496 7 C 2.568972 1.404348 2.401154 2.783330 2.421713 8 H 2.785434 2.161066 3.392348 3.869012 3.397166 9 H 4.719206 3.418109 3.864310 3.396063 2.156140 10 H 5.440484 3.915064 3.404986 2.159065 1.086822 11 H 4.689235 3.420443 2.152782 1.087172 2.157187 12 H 2.719315 2.153176 1.087888 2.149742 3.399273 13 C 1.548698 2.541947 3.690024 4.849898 5.139290 14 C 2.594701 3.925269 4.937064 6.203776 6.624713 15 H 3.532763 4.701349 5.739494 6.925518 7.239056 16 H 2.937459 4.367273 5.451094 6.743355 7.133552 17 H 2.822925 4.186110 4.935672 6.260817 6.891538 18 H 2.152163 2.666274 3.598485 4.624304 4.906947 19 H 2.188616 2.846650 4.178643 5.173066 5.177348 20 C 1.564342 2.586487 3.504441 4.722785 5.187971 21 C 2.565441 3.088812 3.451176 4.547624 5.220857 22 H 2.780720 3.371809 3.406478 4.573490 5.495874 23 H 3.518844 4.120279 4.516924 5.538899 6.144218 24 H 2.880133 2.824604 2.992839 3.838752 4.430847 25 C 2.608987 3.201098 4.343799 5.316525 5.401407 26 H 2.864611 3.558876 4.867946 5.838219 5.794793 27 H 2.925954 2.958321 4.031867 4.763783 4.656179 28 H 3.546380 4.202829 5.228881 6.185060 6.298506 29 H 2.140915 3.484193 4.360651 5.662208 6.204082 30 H 1.100587 2.115393 2.555145 3.944294 4.764315 6 7 8 9 10 6 C 0.000000 7 C 1.395795 0.000000 8 H 2.143511 1.085879 0.000000 9 H 1.087229 2.151512 2.458267 0.000000 10 H 2.158878 3.407638 4.292978 2.488883 0.000000 11 H 3.396914 3.870442 4.956143 4.299962 2.491387 12 H 3.864970 3.389299 4.296444 4.952155 4.298246 13 C 4.387231 3.061052 2.853323 5.056355 6.191044 14 C 5.914002 4.570298 4.285993 6.573499 7.686399 15 H 6.451125 5.160296 4.757567 7.005534 8.264052 16 H 6.351158 4.960546 4.566022 6.969593 8.207558 17 H 6.381979 5.089479 5.009230 7.157347 7.953782 18 H 4.265382 3.127878 3.084587 4.935966 5.903199 19 H 4.173914 2.857241 2.274815 4.638467 6.183771 20 C 4.621504 3.369204 3.382590 5.390546 6.240544 21 C 4.992606 4.019676 4.334140 5.847873 6.190954 22 H 5.479099 4.549296 5.002244 6.435041 6.458117 23 H 5.865216 4.911880 5.099067 6.637408 7.070982 24 H 4.318232 3.587715 4.061822 5.161231 5.326680 25 C 4.535840 3.348544 2.982860 5.038116 6.379917 26 H 4.750532 3.496612 2.831586 5.122961 6.772534 27 H 3.761672 2.784108 2.493929 4.181756 5.559002 28 H 5.481858 4.378739 4.013164 5.937245 7.237698 29 H 5.629979 4.320401 4.224271 6.386464 7.271455 30 H 4.544284 3.409199 3.798404 5.507108 5.827442 11 12 13 14 15 11 H 0.000000 12 H 2.468836 0.000000 13 C 5.760209 3.957525 0.000000 14 C 7.032468 4.949007 1.533362 0.000000 15 H 7.770503 5.814751 2.175571 1.096016 0.000000 16 H 7.597311 5.463465 2.197199 1.095431 1.765103 17 H 6.961676 4.712872 2.184932 1.097416 1.769610 18 H 5.481230 3.888667 1.097604 2.155149 2.450905 19 H 6.178623 4.662368 1.097252 2.158295 2.515238 20 C 5.543793 3.606946 2.604960 3.149730 4.175895 21 C 5.158118 3.330973 3.952699 4.495636 5.569391 22 H 5.014060 2.943010 4.189681 4.587604 5.678918 23 H 6.115422 4.384805 4.761955 5.109002 6.170661 24 H 4.432694 3.071073 4.352556 5.185112 6.219017 25 C 6.253433 4.743773 3.183425 3.831085 4.659572 26 H 6.840788 5.333346 2.861985 3.409183 4.041881 27 H 5.721564 4.622946 3.642760 4.600442 5.388496 28 H 7.063158 5.532327 4.141435 4.529942 5.359064 29 H 6.435625 4.283259 2.750767 2.707988 3.748958 30 H 4.606277 2.288838 2.133087 2.752626 3.723967 16 17 18 19 20 16 H 0.000000 17 H 1.769892 0.000000 18 H 3.082768 2.551813 0.000000 19 H 2.511654 3.080053 1.749300 0.000000 20 C 2.913429 3.441713 3.526153 2.891281 0.000000 21 C 4.278376 4.527751 4.711296 4.339113 1.536611 22 H 4.499270 4.355375 4.813071 4.810018 2.190381 23 H 4.674989 5.167348 5.625138 5.047185 2.179432 24 H 5.081640 5.288839 4.982442 4.629443 2.189715 25 C 3.400412 4.459275 4.155449 2.898427 1.535989 26 H 2.951190 4.248427 3.846859 2.288352 2.199773 27 H 4.338249 5.233089 4.444921 3.255945 2.188809 28 H 3.881534 5.102007 5.165056 3.875484 2.172323 29 H 2.223745 2.894343 3.747092 3.152283 1.098716 30 H 3.210959 2.530943 2.469595 3.057622 2.133398 21 22 23 24 25 21 C 0.000000 22 H 1.097053 0.000000 23 H 1.096607 1.770758 0.000000 24 H 1.095754 1.770926 1.770870 0.000000 25 C 2.521999 3.487633 2.753437 2.801947 0.000000 26 H 3.493279 4.354077 3.760408 3.824146 1.096011 27 H 2.795516 3.815374 3.122000 2.629776 1.095753 28 H 2.745200 3.749809 2.520335 3.125457 1.096563 29 H 2.131929 2.490061 2.460384 3.062333 2.137409 30 H 2.698426 2.456796 3.677937 3.140984 3.499101 26 27 28 29 30 26 H 0.000000 27 H 1.773280 0.000000 28 H 1.766053 1.767405 0.000000 29 H 2.509016 3.065850 2.457368 0.000000 30 H 3.834372 3.883192 4.295424 2.397501 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918198 -0.209433 -0.506144 2 6 0 0.583753 -0.219532 -0.238136 3 6 0 1.477511 0.181210 -1.242765 4 6 0 2.857160 0.183608 -1.033174 5 6 0 3.378518 -0.222012 0.195730 6 6 0 2.506457 -0.631000 1.205505 7 6 0 1.127458 -0.630865 0.989619 8 1 0 0.470428 -0.962481 1.788040 9 1 0 2.899477 -0.955522 2.165863 10 1 0 4.452320 -0.224429 0.363442 11 1 0 3.523523 0.498346 -1.832450 12 1 0 1.083326 0.493690 -2.207376 13 6 0 -1.575485 -1.554792 -0.110607 14 6 0 -3.030518 -1.715044 -0.567116 15 1 0 -3.389649 -2.729519 -0.359475 16 1 0 -3.705808 -1.019499 -0.057050 17 1 0 -3.129501 -1.543126 -1.646454 18 1 0 -0.974318 -2.360388 -0.551456 19 1 0 -1.520661 -1.703749 0.975104 20 6 0 -1.651735 1.042120 0.079265 21 6 0 -1.108798 2.348882 -0.519704 22 1 0 -1.138778 2.330554 -1.616195 23 1 0 -1.707116 3.204762 -0.184993 24 1 0 -0.070956 2.528068 -0.217294 25 6 0 -1.657771 1.120227 1.613254 26 1 0 -2.085380 0.222400 2.074011 27 1 0 -0.646077 1.256336 2.011529 28 1 0 -2.259343 1.975090 1.944570 29 1 0 -2.697133 0.953203 -0.246947 30 1 0 -1.034460 -0.123953 -1.597230 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3936197 0.6084948 0.5550952 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.2895947998 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002608 0.000438 0.000367 Ang= 0.31 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -468.128995806 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013406 0.000079135 -0.000053975 2 6 0.000012226 -0.000000929 0.000007175 3 6 0.000036207 -0.000004755 -0.000051484 4 6 0.000042899 -0.000001058 0.000042845 5 6 -0.000003743 -0.000004939 0.000057252 6 6 -0.000036767 0.000004582 0.000044486 7 6 -0.000066412 0.000020562 -0.000036945 8 1 0.000015715 -0.000019601 0.000010606 9 1 0.000002612 -0.000006241 -0.000012357 10 1 -0.000002985 -0.000004192 -0.000014079 11 1 -0.000013413 -0.000010388 -0.000003078 12 1 -0.000013083 -0.000003281 -0.000000842 13 6 -0.000015837 -0.000057518 -0.000027940 14 6 -0.000008288 -0.000007203 -0.000025643 15 1 0.000005807 0.000008292 0.000003554 16 1 -0.000000263 -0.000013375 0.000008735 17 1 -0.000003445 0.000011554 0.000007377 18 1 -0.000002625 0.000018654 -0.000009559 19 1 0.000020811 -0.000014640 0.000007592 20 6 0.000059002 -0.000049974 0.000007015 21 6 0.000028325 0.000034881 -0.000009758 22 1 -0.000007971 -0.000007655 0.000014901 23 1 -0.000018348 -0.000029653 0.000001222 24 1 -0.000001449 -0.000023837 0.000008992 25 6 -0.000052408 0.000064019 -0.000011858 26 1 0.000014018 0.000015692 0.000013026 27 1 0.000003224 0.000002485 -0.000002667 28 1 0.000010373 -0.000024687 0.000005636 29 1 0.000014233 0.000011302 -0.000002501 30 1 -0.000005012 0.000012769 0.000022270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079135 RMS 0.000025455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072327 RMS 0.000019070 Search for a local minimum. Step number 8 out of a maximum of 169 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 3 4 5 6 7 8 DE= -2.54D-06 DEPred=-2.06D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.4270D+00 7.1943D-02 Trust test= 1.24D+00 RLast= 2.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00234 0.00251 0.00291 0.00432 Eigenvalues --- 0.00562 0.01863 0.02781 0.02803 0.02841 Eigenvalues --- 0.02846 0.02856 0.02863 0.02868 0.02882 Eigenvalues --- 0.03179 0.03367 0.04036 0.04445 0.04721 Eigenvalues --- 0.04929 0.05168 0.05282 0.05342 0.05378 Eigenvalues --- 0.05451 0.05465 0.05534 0.06011 0.08591 Eigenvalues --- 0.12316 0.15139 0.15942 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16018 0.16023 0.16116 0.16170 Eigenvalues --- 0.17076 0.17603 0.18599 0.20364 0.21997 Eigenvalues --- 0.22003 0.23462 0.24039 0.25642 0.26048 Eigenvalues --- 0.28341 0.28602 0.28925 0.29385 0.31137 Eigenvalues --- 0.31852 0.31899 0.32032 0.32105 0.32168 Eigenvalues --- 0.32196 0.32215 0.32243 0.32264 0.32307 Eigenvalues --- 0.32379 0.32646 0.33055 0.33328 0.33390 Eigenvalues --- 0.33412 0.33505 0.34899 0.50205 0.50505 Eigenvalues --- 0.56024 0.56363 0.56971 0.59329 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.25320786D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79570 0.17344 0.07606 -0.03571 -0.00949 Iteration 1 RMS(Cart)= 0.00153731 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88317 0.00004 -0.00007 0.00021 0.00014 2.88331 R2 2.92662 0.00006 0.00004 0.00010 0.00014 2.92675 R3 2.95618 -0.00002 0.00026 -0.00040 -0.00013 2.95604 R4 2.07981 -0.00002 0.00003 -0.00006 -0.00003 2.07978 R5 2.65147 0.00003 0.00002 0.00001 0.00003 2.65149 R6 2.65383 0.00005 0.00004 0.00004 0.00007 2.65391 R7 2.63708 0.00006 -0.00004 0.00012 0.00008 2.63716 R8 2.05581 -0.00001 0.00005 -0.00007 -0.00001 2.05580 R9 2.63652 0.00004 -0.00004 0.00009 0.00005 2.63657 R10 2.05446 -0.00001 0.00005 -0.00007 -0.00002 2.05444 R11 2.63711 0.00004 -0.00003 0.00009 0.00006 2.63717 R12 2.05380 -0.00001 0.00005 -0.00008 -0.00003 2.05377 R13 2.63767 0.00006 -0.00006 0.00013 0.00008 2.63775 R14 2.05456 -0.00001 0.00005 -0.00007 -0.00002 2.05454 R15 2.05201 -0.00002 0.00004 -0.00009 -0.00005 2.05196 R16 2.89764 0.00000 0.00000 -0.00002 -0.00003 2.89761 R17 2.07417 -0.00002 0.00004 -0.00008 -0.00004 2.07413 R18 2.07351 -0.00002 0.00003 -0.00008 -0.00005 2.07346 R19 2.07117 -0.00001 0.00003 -0.00005 -0.00002 2.07115 R20 2.07006 -0.00002 0.00002 -0.00006 -0.00004 2.07002 R21 2.07382 -0.00001 0.00003 -0.00005 -0.00001 2.07380 R22 2.90377 -0.00002 -0.00002 -0.00004 -0.00006 2.90371 R23 2.90260 0.00005 0.00003 0.00008 0.00011 2.90271 R24 2.07627 0.00000 0.00002 -0.00001 0.00001 2.07628 R25 2.07313 -0.00001 0.00003 -0.00005 -0.00002 2.07311 R26 2.07229 -0.00003 0.00001 -0.00007 -0.00005 2.07223 R27 2.07067 0.00000 0.00004 -0.00004 0.00000 2.07067 R28 2.07116 -0.00002 0.00004 -0.00009 -0.00005 2.07111 R29 2.07067 0.00000 0.00002 -0.00001 0.00002 2.07069 R30 2.07220 -0.00003 -0.00001 -0.00004 -0.00005 2.07215 A1 1.94678 -0.00003 -0.00004 -0.00010 -0.00014 1.94665 A2 1.98359 0.00000 0.00020 -0.00001 0.00019 1.98378 A3 1.85318 0.00000 0.00003 -0.00032 -0.00029 1.85289 A4 1.98277 0.00007 0.00011 0.00050 0.00062 1.98339 A5 1.85025 -0.00001 -0.00004 -0.00012 -0.00016 1.85009 A6 1.83311 -0.00003 -0.00031 -0.00003 -0.00033 1.83278 A7 2.09371 -0.00004 -0.00003 -0.00009 -0.00012 2.09359 A8 2.13725 0.00004 0.00008 0.00003 0.00011 2.13736 A9 2.05219 0.00000 -0.00005 0.00006 0.00001 2.05220 A10 2.12083 0.00000 0.00004 -0.00002 0.00002 2.12085 A11 2.07842 -0.00001 -0.00006 0.00001 -0.00005 2.07837 A12 2.08393 0.00001 0.00002 0.00001 0.00003 2.08396 A13 2.09582 0.00000 -0.00001 0.00000 -0.00002 2.09581 A14 2.08985 0.00000 0.00001 -0.00001 0.00001 2.08986 A15 2.09750 0.00000 0.00000 0.00001 0.00001 2.09751 A16 2.08179 0.00000 0.00001 -0.00001 -0.00001 2.08178 A17 2.10108 0.00000 0.00000 0.00000 0.00000 2.10108 A18 2.10031 0.00000 0.00000 0.00001 0.00001 2.10031 A19 2.10069 0.00000 0.00002 0.00000 0.00002 2.10072 A20 2.09525 0.00000 0.00000 0.00001 0.00001 2.09526 A21 2.08724 -0.00001 -0.00002 -0.00001 -0.00003 2.08720 A22 2.11501 -0.00001 0.00000 -0.00003 -0.00003 2.11498 A23 2.09210 0.00001 -0.00001 0.00004 0.00003 2.09213 A24 2.07605 0.00000 0.00001 -0.00001 0.00000 2.07605 A25 2.00147 0.00004 0.00014 0.00010 0.00024 2.00171 A26 1.87817 -0.00002 -0.00009 -0.00014 -0.00024 1.87794 A27 1.92777 -0.00001 -0.00003 0.00006 0.00003 1.92779 A28 1.90017 -0.00001 -0.00003 0.00004 0.00001 1.90017 A29 1.90478 -0.00001 0.00004 -0.00001 0.00003 1.90482 A30 1.84462 0.00000 -0.00004 -0.00006 -0.00010 1.84452 A31 1.92972 0.00000 0.00002 -0.00006 -0.00005 1.92967 A32 1.96058 0.00000 0.00001 -0.00003 -0.00003 1.96055 A33 1.94124 -0.00001 0.00001 -0.00001 0.00000 1.94124 A34 1.87287 0.00000 -0.00003 0.00004 0.00001 1.87288 A35 1.87735 0.00001 -0.00002 0.00006 0.00004 1.87739 A36 1.87852 0.00000 0.00001 0.00002 0.00003 1.87855 A37 1.94854 -0.00004 -0.00032 0.00013 -0.00019 1.94835 A38 2.00012 0.00005 0.00012 0.00017 0.00029 2.00041 A39 1.84450 0.00000 -0.00009 0.00018 0.00008 1.84459 A40 1.92563 -0.00002 0.00015 -0.00028 -0.00014 1.92550 A41 1.86427 0.00001 0.00007 -0.00017 -0.00010 1.86416 A42 1.87223 -0.00001 0.00008 -0.00003 0.00005 1.87228 A43 1.94522 0.00000 -0.00007 0.00005 -0.00001 1.94521 A44 1.93048 -0.00003 0.00013 -0.00024 -0.00011 1.93037 A45 1.94566 -0.00001 -0.00001 -0.00009 -0.00010 1.94556 A46 1.87884 0.00002 -0.00002 0.00013 0.00012 1.87896 A47 1.88016 0.00000 0.00001 -0.00007 -0.00006 1.88010 A48 1.88064 0.00003 -0.00005 0.00023 0.00018 1.88082 A49 1.96029 0.00001 -0.00002 0.00008 0.00006 1.96035 A50 1.94517 0.00000 0.00007 -0.00006 0.00002 1.94518 A51 1.92149 -0.00002 -0.00008 0.00000 -0.00008 1.92141 A52 1.88512 0.00000 0.00003 -0.00001 0.00002 1.88514 A53 1.87294 0.00000 -0.00001 0.00003 0.00003 1.87296 A54 1.87534 0.00001 0.00001 -0.00005 -0.00004 1.87530 D1 2.26887 -0.00003 -0.00074 -0.00031 -0.00105 2.26782 D2 -0.86271 -0.00002 -0.00058 -0.00025 -0.00083 -0.86354 D3 -1.74530 0.00004 -0.00043 0.00030 -0.00014 -1.74544 D4 1.40630 0.00004 -0.00028 0.00036 0.00008 1.40639 D5 0.26097 0.00000 -0.00069 0.00006 -0.00062 0.26035 D6 -2.87061 0.00001 -0.00053 0.00013 -0.00040 -2.87101 D7 -2.96761 0.00002 -0.00113 -0.00106 -0.00220 -2.96981 D8 -0.85079 0.00002 -0.00115 -0.00106 -0.00220 -0.85300 D9 1.15476 0.00000 -0.00127 -0.00117 -0.00244 1.15232 D10 1.04613 -0.00001 -0.00149 -0.00140 -0.00289 1.04324 D11 -3.12024 -0.00001 -0.00150 -0.00140 -0.00290 -3.12313 D12 -1.11468 -0.00002 -0.00162 -0.00151 -0.00314 -1.11782 D13 -0.95791 -0.00001 -0.00114 -0.00156 -0.00270 -0.96061 D14 1.15891 0.00000 -0.00116 -0.00155 -0.00271 1.15620 D15 -3.11872 -0.00002 -0.00128 -0.00167 -0.00295 -3.12167 D16 1.05264 -0.00001 -0.00083 0.00030 -0.00053 1.05211 D17 -1.15263 0.00000 -0.00085 0.00043 -0.00042 -1.15305 D18 3.07309 -0.00002 -0.00096 0.00026 -0.00070 3.07239 D19 -2.97969 0.00000 -0.00059 0.00061 0.00002 -2.97967 D20 1.09823 0.00001 -0.00061 0.00074 0.00013 1.09835 D21 -0.95924 -0.00001 -0.00072 0.00057 -0.00015 -0.95939 D22 -0.96549 0.00001 -0.00077 0.00070 -0.00007 -0.96557 D23 3.11242 0.00002 -0.00080 0.00083 0.00004 3.11246 D24 1.05496 0.00000 -0.00091 0.00066 -0.00024 1.05471 D25 -3.14071 0.00001 0.00012 0.00007 0.00019 -3.14053 D26 -0.00262 0.00000 0.00024 -0.00005 0.00019 -0.00243 D27 -0.00865 0.00000 -0.00003 0.00001 -0.00002 -0.00868 D28 3.12944 0.00000 0.00008 -0.00011 -0.00002 3.12942 D29 3.14022 -0.00001 -0.00012 -0.00007 -0.00019 3.14003 D30 0.00588 0.00000 -0.00013 0.00022 0.00009 0.00598 D31 0.00842 0.00000 0.00004 -0.00001 0.00003 0.00844 D32 -3.12592 0.00001 0.00002 0.00028 0.00031 -3.12561 D33 0.00319 0.00000 0.00000 0.00001 0.00000 0.00319 D34 3.13996 0.00000 0.00010 -0.00021 -0.00011 3.13986 D35 -3.13490 0.00000 -0.00012 0.00012 0.00000 -3.13489 D36 0.00188 0.00000 -0.00001 -0.00009 -0.00011 0.00177 D37 0.00277 0.00000 0.00004 -0.00003 0.00001 0.00278 D38 3.13892 0.00000 0.00002 -0.00008 -0.00006 3.13886 D39 -3.13398 0.00001 -0.00007 0.00019 0.00012 -3.13386 D40 0.00217 0.00000 -0.00009 0.00014 0.00005 0.00222 D41 -0.00298 0.00000 -0.00003 0.00003 -0.00001 -0.00299 D42 3.13489 -0.00001 0.00004 -0.00018 -0.00013 3.13476 D43 -3.13913 0.00000 -0.00002 0.00008 0.00006 -3.13907 D44 -0.00126 0.00000 0.00006 -0.00012 -0.00006 -0.00132 D45 -0.00275 0.00000 0.00000 -0.00001 -0.00001 -0.00276 D46 3.13165 -0.00001 0.00001 -0.00030 -0.00029 3.13136 D47 -3.14064 0.00001 -0.00008 0.00019 0.00011 -3.14053 D48 -0.00624 -0.00001 -0.00007 -0.00010 -0.00017 -0.00640 D49 3.02376 -0.00001 -0.00116 -0.00041 -0.00157 3.02219 D50 -1.16776 -0.00001 -0.00119 -0.00042 -0.00161 -1.16937 D51 0.93917 -0.00001 -0.00116 -0.00043 -0.00159 0.93759 D52 0.91903 0.00000 -0.00112 -0.00032 -0.00143 0.91760 D53 3.01070 0.00000 -0.00114 -0.00033 -0.00147 3.00923 D54 -1.16555 0.00000 -0.00111 -0.00034 -0.00145 -1.16700 D55 -1.08642 0.00000 -0.00107 -0.00026 -0.00133 -1.08776 D56 1.00524 0.00000 -0.00109 -0.00028 -0.00137 1.00388 D57 3.11218 0.00000 -0.00106 -0.00029 -0.00135 3.11083 D58 0.94108 -0.00002 -0.00012 0.00005 -0.00007 0.94101 D59 3.03064 -0.00001 -0.00010 0.00009 0.00000 3.03063 D60 -1.16043 -0.00001 -0.00009 0.00017 0.00008 -1.16035 D61 -3.09668 0.00001 -0.00010 0.00016 0.00006 -3.09663 D62 -1.00712 0.00001 -0.00008 0.00020 0.00012 -1.00700 D63 1.08499 0.00002 -0.00006 0.00027 0.00021 1.08520 D64 -1.06725 0.00000 0.00011 -0.00013 -0.00001 -1.06726 D65 1.02231 0.00000 0.00014 -0.00008 0.00005 1.02236 D66 3.11442 0.00001 0.00015 -0.00001 0.00014 3.11456 D67 -0.97333 -0.00001 0.00032 0.00009 0.00041 -0.97292 D68 1.14472 -0.00001 0.00039 0.00010 0.00049 1.14521 D69 -3.05927 -0.00001 0.00040 0.00000 0.00040 -3.05887 D70 3.09278 0.00001 0.00054 0.00001 0.00055 3.09334 D71 -1.07235 0.00001 0.00061 0.00002 0.00063 -1.07172 D72 1.00685 0.00001 0.00062 -0.00008 0.00054 1.00738 D73 1.06833 0.00001 0.00033 0.00039 0.00072 1.06904 D74 -3.09680 0.00001 0.00040 0.00039 0.00079 -3.09601 D75 -1.01761 0.00001 0.00041 0.00029 0.00070 -1.01691 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009618 0.001800 NO RMS Displacement 0.001537 0.001200 NO Predicted change in Energy=-2.444106D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061007 0.032173 0.015960 2 6 0 0.035556 0.025078 1.541512 3 6 0 1.226538 -0.154629 2.261222 4 6 0 1.240718 -0.167894 3.656610 5 6 0 0.052704 -0.004009 4.369623 6 6 0 -1.143557 0.168997 3.672103 7 6 0 -1.150969 0.181552 2.276343 8 1 0 -2.096068 0.308156 1.756887 9 1 0 -2.077524 0.291440 4.215018 10 1 0 0.057715 -0.016069 5.456353 11 1 0 2.179970 -0.310961 4.185059 12 1 0 2.158386 -0.289706 1.716338 13 6 0 -1.004635 -0.923883 -0.574848 14 6 0 -0.889539 -1.155776 -2.086184 15 1 0 -1.593286 -1.930481 -2.411455 16 1 0 -1.110185 -0.251683 -2.663982 17 1 0 0.119443 -1.488199 -2.361423 18 1 0 -0.907726 -1.888019 -0.059348 19 1 0 -2.014448 -0.563296 -0.342119 20 6 0 0.029853 1.467234 -0.605790 21 6 0 1.239285 2.303903 -0.160441 22 1 0 2.183818 1.786145 -0.368499 23 1 0 1.261677 3.262952 -0.691675 24 1 0 1.205581 2.517485 0.913764 25 6 0 -1.273807 2.242062 -0.361764 26 1 0 -2.155626 1.694163 -0.713026 27 1 0 -1.414641 2.464523 0.701895 28 1 0 -1.249274 3.198635 -0.897264 29 1 0 0.125466 1.323043 -1.690805 30 1 0 1.037150 -0.383879 -0.276102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525780 0.000000 3 C 2.536643 1.403110 0.000000 4 C 3.832241 2.441986 1.395523 0.000000 5 C 4.353821 2.828313 2.417836 1.395215 0.000000 6 C 3.851892 2.439352 2.777169 2.408007 1.395530 7 C 2.569150 1.404386 2.401205 2.783418 2.421793 8 H 2.785672 2.161097 3.392379 3.869071 3.397214 9 H 4.719388 3.418141 3.864340 3.396106 2.156168 10 H 5.440607 3.915120 3.405027 2.159079 1.086808 11 H 4.689257 3.420494 2.152818 1.087163 2.157208 12 H 2.719171 2.153152 1.087881 2.149793 3.399330 13 C 1.548771 2.541948 3.689603 4.849573 5.139253 14 C 2.594951 3.925607 4.937612 6.204320 6.625091 15 H 3.532852 4.701413 5.739247 6.925294 7.239033 16 H 2.938427 4.367550 5.452277 6.744156 7.133390 17 H 2.822569 4.186878 4.936893 6.262362 6.893059 18 H 2.152035 2.666922 3.597883 4.624174 4.907923 19 H 2.188679 2.845481 4.177126 5.171294 5.175561 20 C 1.564271 2.586649 3.504605 4.723123 5.188432 21 C 2.565192 3.088471 3.450941 4.547490 5.220720 22 H 2.780387 3.371132 3.405645 4.572659 5.495098 23 H 3.518563 4.119991 4.516713 5.538838 6.144216 24 H 2.879735 2.824025 2.992703 3.838710 4.430577 25 C 2.609217 3.201860 4.344642 5.317712 5.402823 26 H 2.864802 3.559503 4.868595 5.839189 5.796019 27 H 2.926494 2.959547 4.033272 4.765594 4.658216 28 H 3.546448 4.203555 5.229728 6.186384 6.300173 29 H 2.140922 3.484347 4.360550 5.662290 6.204447 30 H 1.100570 2.115221 2.554689 3.943896 4.764053 6 7 8 9 10 6 C 0.000000 7 C 1.395836 0.000000 8 H 2.143524 1.085853 0.000000 9 H 1.087218 2.151521 2.458258 0.000000 10 H 2.158900 3.407702 4.293012 2.488919 0.000000 11 H 3.396957 3.870520 4.956191 4.300005 2.491409 12 H 3.865003 3.389324 4.296448 4.952178 4.298303 13 C 4.387513 3.061484 2.854143 5.056769 6.190968 14 C 5.914171 4.570386 4.285791 6.573499 7.686747 15 H 6.451336 5.160598 4.758084 7.005824 8.263968 16 H 6.350123 4.959452 4.563931 6.967881 8.207274 17 H 6.383173 5.090274 5.009577 7.158446 7.955413 18 H 4.267395 3.130135 3.087727 4.938489 5.904170 19 H 4.172371 2.856000 2.274185 4.637031 6.181876 20 C 4.621978 3.369571 3.383082 5.391078 6.241037 21 C 4.992410 4.019404 4.334021 5.847724 6.190861 22 H 5.478418 4.548704 5.001914 6.434424 6.457336 23 H 5.865174 4.911722 5.099091 6.637453 7.071050 24 H 4.317670 3.586994 4.061142 5.160651 5.326500 25 C 4.537252 3.349687 2.984089 5.039625 6.381426 26 H 4.751818 3.497664 2.832849 5.124388 6.773847 27 H 3.763650 2.785743 2.495449 4.183746 5.561118 28 H 5.483521 4.379981 4.014529 5.939125 7.239544 29 H 5.630544 4.320944 4.225138 6.387184 7.271842 30 H 4.544170 3.409186 3.798554 5.507033 5.827145 11 12 13 14 15 11 H 0.000000 12 H 2.468907 0.000000 13 C 5.759696 3.956819 0.000000 14 C 7.033071 4.949656 1.533349 0.000000 15 H 7.770090 5.814281 2.175518 1.096006 0.000000 16 H 7.598553 5.465547 2.197152 1.095409 1.765084 17 H 6.963339 4.714001 2.184916 1.097409 1.769620 18 H 5.480508 3.886992 1.097584 2.155127 2.450347 19 H 6.176744 4.660970 1.097227 2.158290 2.515695 20 C 5.544116 3.606906 2.605487 3.149131 4.176059 21 C 5.158079 3.330744 3.952912 4.495526 5.569608 22 H 5.013259 2.942168 4.189637 4.588122 5.679215 23 H 6.115444 4.384517 4.762289 5.108575 6.170916 24 H 4.432935 3.071202 4.352474 5.184791 6.218934 25 C 6.254607 4.744292 3.184504 3.829698 4.659765 26 H 6.841722 5.333690 2.863221 3.407446 4.042144 27 H 5.723371 4.624002 3.644100 4.599530 5.388963 28 H 7.064488 5.532774 4.142336 4.528116 5.359006 29 H 6.435584 4.282797 2.751575 2.707601 3.749515 30 H 4.605792 2.288200 2.133012 2.753970 3.724366 16 17 18 19 20 16 H 0.000000 17 H 1.769887 0.000000 18 H 3.082646 2.552348 0.000000 19 H 2.511143 3.080020 1.749196 0.000000 20 C 2.913848 3.438729 3.526383 2.893396 0.000000 21 C 4.280040 4.525307 4.710848 4.340577 1.536580 22 H 4.502492 4.353701 4.811725 4.811029 2.190337 23 H 4.676364 5.163932 5.624824 5.049292 2.179305 24 H 5.082453 5.286970 4.982116 4.630014 2.189614 25 C 3.397902 4.455853 4.157288 2.901545 1.536046 26 H 2.947115 4.245065 3.849231 2.292078 2.199844 27 H 4.335850 5.230807 4.447592 3.258438 2.188878 28 H 3.878830 5.097407 5.166508 3.878891 2.172296 29 H 2.225684 2.890130 3.747007 3.155386 1.098722 30 H 3.214108 2.531851 2.468190 3.057580 2.133064 21 22 23 24 25 21 C 0.000000 22 H 1.097044 0.000000 23 H 1.096579 1.770804 0.000000 24 H 1.095752 1.770877 1.770961 0.000000 25 C 2.521902 3.487561 2.753132 2.801820 0.000000 26 H 3.493215 4.354071 3.760254 3.823874 1.095985 27 H 2.795129 3.815081 3.121250 2.629307 1.095762 28 H 2.745246 3.749778 2.520174 3.125716 1.096537 29 H 2.131829 2.489934 2.460179 3.062209 2.137501 30 H 2.697853 2.456092 3.677294 3.140392 3.499061 26 27 28 29 30 26 H 0.000000 27 H 1.773278 0.000000 28 H 1.766028 1.767365 0.000000 29 H 2.509415 3.065929 2.457124 0.000000 30 H 3.834446 3.883446 4.295111 2.397110 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918019 -0.209330 -0.506305 2 6 0 0.583944 -0.219311 -0.237952 3 6 0 1.477772 0.181477 -1.242520 4 6 0 2.857456 0.183840 -1.032877 5 6 0 3.378759 -0.221880 0.196049 6 6 0 2.506615 -0.630939 1.205771 7 6 0 1.127583 -0.630773 0.989833 8 1 0 0.470556 -0.962691 1.788096 9 1 0 2.899570 -0.955650 2.166080 10 1 0 4.452541 -0.224385 0.363790 11 1 0 3.523858 0.498518 -1.832132 12 1 0 1.083596 0.494016 -2.207108 13 6 0 -1.574897 -1.555381 -0.112161 14 6 0 -3.030743 -1.714843 -0.566300 15 1 0 -3.388914 -2.730180 -0.361284 16 1 0 -3.705328 -1.021352 -0.052562 17 1 0 -3.131963 -1.539389 -1.644853 18 1 0 -0.974494 -2.360057 -0.555673 19 1 0 -1.518014 -1.706542 0.973114 20 6 0 -1.652031 1.041945 0.078913 21 6 0 -1.108550 2.348743 -0.519406 22 1 0 -1.137645 2.330569 -1.615913 23 1 0 -1.707107 3.204517 -0.184944 24 1 0 -0.070896 2.527656 -0.216195 25 6 0 -1.659307 1.120047 1.612955 26 1 0 -2.086792 0.222043 2.073420 27 1 0 -0.648001 1.256756 2.012037 28 1 0 -2.261568 1.974608 1.943712 29 1 0 -2.697168 0.953237 -0.248209 30 1 0 -1.033731 -0.123254 -1.597386 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3937603 0.6084148 0.5550130 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.2691217631 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000054 -0.000038 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.128995932 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014258 0.000024527 -0.000038062 2 6 -0.000010708 -0.000000196 0.000008297 3 6 0.000017703 0.000002974 -0.000015790 4 6 0.000011948 -0.000000122 0.000014795 5 6 -0.000005995 -0.000004656 0.000014756 6 6 -0.000011367 -0.000001106 0.000018115 7 6 -0.000015938 0.000006229 -0.000015971 8 1 0.000001260 -0.000000697 -0.000000977 9 1 -0.000001529 -0.000002354 -0.000006934 10 1 -0.000003651 -0.000003094 -0.000005097 11 1 -0.000007657 -0.000006905 -0.000000685 12 1 -0.000006987 -0.000005460 0.000003140 13 6 -0.000009540 -0.000005191 -0.000009464 14 6 0.000005851 0.000000020 -0.000013189 15 1 0.000002643 0.000005020 0.000000733 16 1 0.000006842 0.000004459 0.000001310 17 1 -0.000000810 0.000005826 0.000001920 18 1 -0.000001086 0.000008803 0.000003338 19 1 -0.000001408 0.000010671 -0.000002268 20 6 0.000014409 -0.000030774 0.000010655 21 6 0.000026990 0.000022291 0.000004670 22 1 0.000000098 -0.000002415 0.000006047 23 1 -0.000004405 -0.000010714 0.000005061 24 1 0.000001919 -0.000005994 0.000004578 25 6 -0.000025167 0.000025038 0.000000826 26 1 -0.000001360 -0.000007300 0.000008188 27 1 0.000002021 -0.000010771 -0.000000705 28 1 0.000006726 -0.000008986 -0.000001526 29 1 -0.000006535 -0.000006667 -0.000001712 30 1 0.000001476 -0.000002459 0.000005949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038062 RMS 0.000010680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047913 RMS 0.000007878 Search for a local minimum. Step number 9 out of a maximum of 169 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 3 4 5 6 7 8 9 DE= -1.26D-07 DEPred=-2.44D-07 R= 5.15D-01 Trust test= 5.15D-01 RLast= 9.66D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00152 0.00233 0.00246 0.00302 0.00438 Eigenvalues --- 0.00565 0.01863 0.02778 0.02812 0.02826 Eigenvalues --- 0.02846 0.02853 0.02863 0.02868 0.02870 Eigenvalues --- 0.03183 0.03391 0.04190 0.04556 0.04813 Eigenvalues --- 0.04941 0.05126 0.05308 0.05342 0.05405 Eigenvalues --- 0.05452 0.05465 0.05540 0.06027 0.08578 Eigenvalues --- 0.12308 0.15196 0.15778 0.15940 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16016 0.16022 0.16025 0.16144 Eigenvalues --- 0.17237 0.17588 0.19829 0.20382 0.21991 Eigenvalues --- 0.22003 0.23495 0.23722 0.25477 0.26262 Eigenvalues --- 0.28362 0.28591 0.29058 0.29580 0.31167 Eigenvalues --- 0.31836 0.31885 0.32026 0.32079 0.32174 Eigenvalues --- 0.32199 0.32219 0.32247 0.32269 0.32313 Eigenvalues --- 0.32373 0.32599 0.33028 0.33328 0.33390 Eigenvalues --- 0.33413 0.33524 0.34317 0.50208 0.50508 Eigenvalues --- 0.56024 0.56365 0.56970 0.57791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.14588917D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82488 0.17776 -0.01568 -0.00670 0.01974 Iteration 1 RMS(Cart)= 0.00103849 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88331 0.00001 -0.00006 0.00012 0.00006 2.88337 R2 2.92675 0.00000 -0.00002 0.00004 0.00002 2.92677 R3 2.95604 -0.00005 0.00010 -0.00022 -0.00012 2.95592 R4 2.07978 0.00000 -0.00001 0.00001 0.00000 2.07978 R5 2.65149 0.00001 0.00002 0.00001 0.00002 2.65152 R6 2.65391 0.00001 0.00001 0.00001 0.00002 2.65392 R7 2.63716 0.00002 0.00000 0.00004 0.00004 2.63719 R8 2.05580 -0.00001 -0.00002 0.00000 -0.00001 2.05578 R9 2.63657 0.00001 0.00000 0.00002 0.00003 2.63660 R10 2.05444 0.00000 -0.00001 0.00001 -0.00001 2.05443 R11 2.63717 0.00001 0.00000 0.00002 0.00002 2.63719 R12 2.05377 0.00000 -0.00002 0.00000 -0.00001 2.05376 R13 2.63775 0.00002 0.00000 0.00004 0.00004 2.63779 R14 2.05454 0.00000 -0.00001 0.00001 -0.00001 2.05454 R15 2.05196 0.00000 -0.00001 0.00000 -0.00001 2.05196 R16 2.89761 0.00000 -0.00001 0.00002 0.00001 2.89762 R17 2.07413 0.00000 -0.00001 -0.00001 -0.00002 2.07412 R18 2.07346 0.00000 0.00000 0.00001 0.00001 2.07347 R19 2.07115 0.00000 -0.00001 0.00000 -0.00001 2.07114 R20 2.07002 0.00000 0.00000 -0.00001 -0.00001 2.07002 R21 2.07380 0.00000 -0.00001 0.00000 -0.00001 2.07379 R22 2.90371 0.00002 -0.00002 0.00006 0.00005 2.90376 R23 2.90271 0.00002 -0.00001 0.00010 0.00008 2.90279 R24 2.07628 0.00000 -0.00001 0.00003 0.00001 2.07630 R25 2.07311 0.00000 -0.00001 0.00001 0.00000 2.07311 R26 2.07223 -0.00001 0.00000 -0.00003 -0.00003 2.07220 R27 2.07067 0.00000 0.00000 0.00001 0.00001 2.07068 R28 2.07111 0.00000 -0.00001 0.00001 0.00001 2.07112 R29 2.07069 0.00000 -0.00002 0.00001 -0.00001 2.07068 R30 2.07215 -0.00001 -0.00001 -0.00002 -0.00003 2.07212 A1 1.94665 0.00002 0.00006 0.00002 0.00008 1.94672 A2 1.98378 0.00000 -0.00006 -0.00003 -0.00009 1.98369 A3 1.85289 -0.00001 0.00006 -0.00007 -0.00002 1.85288 A4 1.98339 -0.00003 -0.00017 0.00004 -0.00013 1.98325 A5 1.85009 0.00000 0.00006 -0.00001 0.00005 1.85014 A6 1.83278 0.00001 0.00008 0.00005 0.00013 1.83291 A7 2.09359 -0.00001 0.00002 -0.00005 -0.00003 2.09356 A8 2.13736 0.00000 -0.00002 0.00003 0.00002 2.13738 A9 2.05220 0.00000 0.00000 0.00002 0.00001 2.05221 A10 2.12085 0.00000 -0.00001 0.00000 -0.00001 2.12084 A11 2.07837 0.00000 -0.00001 0.00001 -0.00001 2.07837 A12 2.08396 0.00000 0.00002 0.00000 0.00001 2.08397 A13 2.09581 0.00000 0.00001 -0.00001 0.00000 2.09581 A14 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A15 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A16 2.08178 0.00000 0.00000 0.00000 0.00000 2.08178 A17 2.10108 0.00000 0.00000 -0.00001 -0.00001 2.10107 A18 2.10031 0.00000 0.00000 0.00000 0.00001 2.10032 A19 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A20 2.09526 0.00000 0.00001 0.00001 0.00002 2.09528 A21 2.08720 0.00000 -0.00001 -0.00001 -0.00003 2.08718 A22 2.11498 0.00000 0.00000 -0.00001 -0.00001 2.11497 A23 2.09213 0.00000 -0.00002 0.00002 0.00000 2.09213 A24 2.07605 0.00000 0.00002 -0.00001 0.00001 2.07606 A25 2.00171 -0.00001 -0.00008 0.00001 -0.00006 2.00165 A26 1.87794 0.00000 0.00007 -0.00006 0.00001 1.87795 A27 1.92779 0.00000 -0.00004 0.00001 -0.00003 1.92776 A28 1.90017 0.00001 0.00003 0.00000 0.00003 1.90020 A29 1.90482 0.00001 0.00002 0.00001 0.00004 1.90485 A30 1.84452 0.00000 0.00001 0.00002 0.00003 1.84455 A31 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A32 1.96055 0.00000 0.00002 -0.00002 0.00000 1.96055 A33 1.94124 0.00000 -0.00003 -0.00001 -0.00004 1.94120 A34 1.87288 0.00000 0.00001 0.00001 0.00002 1.87290 A35 1.87739 0.00000 0.00002 0.00002 0.00003 1.87742 A36 1.87855 0.00000 -0.00001 0.00000 -0.00001 1.87854 A37 1.94835 0.00001 0.00004 0.00000 0.00004 1.94839 A38 2.00041 -0.00003 -0.00009 -0.00006 -0.00015 2.00026 A39 1.84459 0.00000 -0.00003 0.00005 0.00001 1.84460 A40 1.92550 0.00001 0.00005 -0.00001 0.00004 1.92554 A41 1.86416 0.00000 0.00005 0.00002 0.00007 1.86423 A42 1.87228 0.00000 -0.00002 0.00002 0.00001 1.87229 A43 1.94521 0.00000 -0.00002 0.00002 -0.00001 1.94520 A44 1.93037 -0.00001 0.00002 -0.00008 -0.00006 1.93031 A45 1.94556 0.00000 -0.00002 0.00000 -0.00002 1.94554 A46 1.87896 0.00001 0.00002 0.00004 0.00006 1.87901 A47 1.88010 0.00000 0.00001 -0.00002 -0.00001 1.88009 A48 1.88082 0.00001 0.00000 0.00005 0.00005 1.88087 A49 1.96035 0.00000 -0.00004 0.00003 -0.00001 1.96034 A50 1.94518 -0.00001 -0.00005 -0.00001 -0.00006 1.94512 A51 1.92141 0.00000 0.00002 -0.00004 -0.00001 1.92139 A52 1.88514 0.00000 -0.00003 -0.00004 -0.00007 1.88507 A53 1.87296 0.00001 0.00003 0.00002 0.00005 1.87301 A54 1.87530 0.00001 0.00008 0.00004 0.00011 1.87541 D1 2.26782 0.00001 0.00032 0.00021 0.00054 2.26835 D2 -0.86354 0.00001 0.00030 0.00021 0.00051 -0.86303 D3 -1.74544 -0.00001 0.00009 0.00025 0.00034 -1.74510 D4 1.40639 -0.00001 0.00006 0.00025 0.00031 1.40670 D5 0.26035 0.00000 0.00019 0.00026 0.00045 0.26079 D6 -2.87101 0.00000 0.00016 0.00026 0.00042 -2.87059 D7 -2.96981 0.00000 0.00068 0.00065 0.00132 -2.96849 D8 -0.85300 0.00000 0.00071 0.00061 0.00132 -0.85167 D9 1.15232 0.00000 0.00074 0.00061 0.00135 1.15366 D10 1.04324 0.00001 0.00085 0.00064 0.00149 1.04473 D11 -3.12313 0.00001 0.00089 0.00061 0.00149 -3.12164 D12 -1.11782 0.00001 0.00092 0.00060 0.00152 -1.11630 D13 -0.96061 0.00000 0.00081 0.00056 0.00137 -0.95924 D14 1.15620 0.00000 0.00084 0.00053 0.00137 1.15757 D15 -3.12167 0.00000 0.00087 0.00053 0.00140 -3.12027 D16 1.05211 0.00000 0.00066 0.00014 0.00080 1.05291 D17 -1.15305 0.00000 0.00063 0.00021 0.00084 -1.15221 D18 3.07239 0.00001 0.00072 0.00019 0.00091 3.07330 D19 -2.97967 0.00000 0.00054 0.00017 0.00071 -2.97896 D20 1.09835 0.00000 0.00051 0.00024 0.00075 1.09910 D21 -0.95939 0.00001 0.00060 0.00022 0.00082 -0.95857 D22 -0.96557 0.00000 0.00058 0.00021 0.00079 -0.96478 D23 3.11246 0.00000 0.00054 0.00028 0.00082 3.11328 D24 1.05471 0.00001 0.00064 0.00026 0.00089 1.05560 D25 -3.14053 0.00000 0.00001 -0.00001 -0.00001 -3.14053 D26 -0.00243 0.00000 -0.00009 -0.00005 -0.00014 -0.00256 D27 -0.00868 0.00000 0.00003 -0.00001 0.00002 -0.00866 D28 3.12942 0.00000 -0.00006 -0.00005 -0.00011 3.12931 D29 3.14003 0.00000 -0.00002 0.00002 0.00000 3.14003 D30 0.00598 0.00000 -0.00002 0.00007 0.00006 0.00603 D31 0.00844 0.00000 -0.00004 0.00001 -0.00003 0.00841 D32 -3.12561 0.00000 -0.00004 0.00007 0.00003 -3.12558 D33 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D34 3.13986 0.00000 -0.00005 -0.00005 -0.00010 3.13975 D35 -3.13489 0.00000 0.00010 0.00003 0.00013 -3.13477 D36 0.00177 0.00000 0.00004 -0.00002 0.00003 0.00180 D37 0.00278 0.00000 -0.00003 0.00002 -0.00001 0.00277 D38 3.13886 0.00000 -0.00005 0.00002 -0.00003 3.13883 D39 -3.13386 0.00000 0.00003 0.00007 0.00009 -3.13377 D40 0.00222 0.00000 0.00001 0.00007 0.00007 0.00229 D41 -0.00299 0.00000 0.00001 -0.00002 -0.00001 -0.00299 D42 3.13476 0.00000 0.00001 -0.00004 -0.00003 3.13473 D43 -3.13907 0.00000 0.00004 -0.00002 0.00002 -3.13905 D44 -0.00132 0.00000 0.00003 -0.00004 -0.00001 -0.00133 D45 -0.00276 0.00000 0.00002 0.00000 0.00002 -0.00274 D46 3.13136 0.00000 0.00002 -0.00006 -0.00003 3.13133 D47 -3.14053 0.00000 0.00003 0.00002 0.00005 -3.14048 D48 -0.00640 0.00000 0.00003 -0.00004 -0.00001 -0.00641 D49 3.02219 0.00000 0.00032 -0.00008 0.00024 3.02243 D50 -1.16937 0.00000 0.00034 -0.00008 0.00027 -1.16910 D51 0.93759 0.00000 0.00033 -0.00010 0.00023 0.93781 D52 0.91760 0.00000 0.00027 -0.00002 0.00025 0.91784 D53 3.00923 0.00001 0.00029 -0.00001 0.00027 3.00950 D54 -1.16700 0.00000 0.00027 -0.00004 0.00023 -1.16677 D55 -1.08776 0.00000 0.00023 -0.00005 0.00018 -1.08757 D56 1.00388 0.00000 0.00025 -0.00004 0.00021 1.00408 D57 3.11083 0.00000 0.00023 -0.00006 0.00017 3.11100 D58 0.94101 0.00001 0.00032 0.00000 0.00033 0.94133 D59 3.03063 0.00001 0.00034 0.00001 0.00035 3.03098 D60 -1.16035 0.00001 0.00034 0.00002 0.00036 -1.15999 D61 -3.09663 -0.00001 0.00028 -0.00009 0.00019 -3.09644 D62 -1.00700 -0.00001 0.00030 -0.00009 0.00021 -1.00679 D63 1.08520 -0.00001 0.00030 -0.00007 0.00022 1.08542 D64 -1.06726 0.00000 0.00031 -0.00006 0.00025 -1.06701 D65 1.02236 0.00000 0.00033 -0.00006 0.00028 1.02264 D66 3.11456 0.00000 0.00033 -0.00004 0.00029 3.11485 D67 -0.97292 0.00001 0.00010 0.00050 0.00061 -0.97232 D68 1.14521 0.00000 0.00000 0.00046 0.00046 1.14567 D69 -3.05887 0.00001 0.00008 0.00048 0.00056 -3.05832 D70 3.09334 0.00001 0.00008 0.00057 0.00064 3.09398 D71 -1.07172 0.00000 -0.00002 0.00053 0.00050 -1.07122 D72 1.00738 0.00000 0.00005 0.00054 0.00060 1.00798 D73 1.06904 0.00000 0.00000 0.00054 0.00054 1.06958 D74 -3.09601 -0.00001 -0.00010 0.00050 0.00040 -3.09561 D75 -1.01691 0.00000 -0.00002 0.00051 0.00049 -1.01642 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004707 0.001800 NO RMS Displacement 0.001038 0.001200 YES Predicted change in Energy=-4.571981D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060768 0.032359 0.015808 2 6 0 0.035308 0.025166 1.541393 3 6 0 1.226383 -0.154161 2.261070 4 6 0 1.240591 -0.167496 3.656477 5 6 0 0.052518 -0.004068 4.369525 6 6 0 -1.143825 0.168561 3.672031 7 6 0 -1.151268 0.181202 2.276250 8 1 0 -2.096418 0.307472 1.756812 9 1 0 -2.077838 0.290616 4.214945 10 1 0 0.057556 -0.016212 5.456247 11 1 0 2.179885 -0.310352 4.184901 12 1 0 2.158239 -0.288995 1.716154 13 6 0 -1.005012 -0.923444 -0.575184 14 6 0 -0.888667 -1.156552 -2.086242 15 1 0 -1.592800 -1.930854 -2.411623 16 1 0 -1.107908 -0.252679 -2.664912 17 1 0 0.120289 -1.490074 -2.360217 18 1 0 -0.909225 -1.887235 -0.058849 19 1 0 -2.014775 -0.561944 -0.343634 20 6 0 0.029588 1.467454 -0.605702 21 6 0 1.239597 2.303760 -0.161154 22 1 0 2.183842 1.785908 -0.370280 23 1 0 1.261596 3.262979 -0.692057 24 1 0 1.206925 2.516906 0.913175 25 6 0 -1.273764 2.242498 -0.360443 26 1 0 -2.156022 1.694552 -0.710535 27 1 0 -1.413389 2.465159 0.703330 28 1 0 -1.249721 3.198900 -0.896238 29 1 0 0.124251 1.323389 -1.690824 30 1 0 1.036881 -0.383761 -0.276260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525815 0.000000 3 C 2.536662 1.403122 0.000000 4 C 3.832283 2.442008 1.395542 0.000000 5 C 4.353878 2.828336 2.417864 1.395229 0.000000 6 C 3.851956 2.439372 2.777201 2.408031 1.395542 7 C 2.569200 1.404395 2.401234 2.783452 2.421823 8 H 2.785719 2.161101 3.392401 3.869102 3.397242 9 H 4.719437 3.418147 3.864367 3.396134 2.156189 10 H 5.440657 3.915136 3.405046 2.159081 1.086802 11 H 4.689290 3.420514 2.152832 1.087158 2.157217 12 H 2.719160 2.153154 1.087874 2.149812 3.399356 13 C 1.548779 2.542051 3.689886 4.849860 5.139433 14 C 2.594909 3.925548 4.937343 6.204095 6.625027 15 H 3.532834 4.701392 5.739207 6.925271 7.239029 16 H 2.938250 4.367739 5.451965 6.744084 7.133842 17 H 2.822559 4.186374 4.936031 6.261381 6.892186 18 H 2.152047 2.666495 3.598110 4.624160 4.907318 19 H 2.188669 2.846202 4.178023 5.172415 5.176755 20 C 1.564207 2.586550 3.504331 4.722897 5.188331 21 C 2.565193 3.088846 3.450901 4.547681 5.221329 22 H 2.780546 3.372077 3.406552 4.573869 5.496572 23 H 3.518517 4.120135 4.516530 5.538804 6.144516 24 H 2.879569 2.824201 2.991956 3.838340 4.431063 25 C 2.609072 3.201127 4.343621 5.316549 5.401730 26 H 2.864370 3.558084 4.867118 5.837379 5.793960 27 H 2.926489 2.958824 4.031847 4.763985 4.656925 28 H 3.546292 4.203086 5.229025 6.185587 6.299451 29 H 2.140883 3.484325 4.360656 5.662383 6.204443 30 H 1.100570 2.115237 2.554735 3.943943 4.764079 6 7 8 9 10 6 C 0.000000 7 C 1.395857 0.000000 8 H 2.143547 1.085849 0.000000 9 H 1.087214 2.151520 2.458261 0.000000 10 H 2.158909 3.407728 4.293040 2.488952 0.000000 11 H 3.396975 3.870549 4.956217 4.300031 2.491409 12 H 3.865028 3.389340 4.296455 4.952197 4.298322 13 C 4.387547 3.061423 2.853861 5.056701 6.191145 14 C 5.914282 4.570545 4.286151 6.573688 7.686668 15 H 6.451354 5.160609 4.758107 7.005825 8.263952 16 H 6.351030 4.960365 4.565366 6.969101 8.207768 17 H 6.382559 5.089877 5.009479 7.157888 7.954452 18 H 4.266239 3.128851 3.085902 4.937003 5.903531 19 H 4.173458 2.856870 2.274735 4.638046 6.183122 20 C 4.622014 3.369645 3.383331 5.391180 6.240935 21 C 4.993304 4.020252 4.335061 5.848792 6.191501 22 H 5.479914 4.549962 5.003090 6.436000 6.458881 23 H 5.865726 4.912241 5.099827 6.638180 7.071383 24 H 4.318800 3.588114 4.062683 5.162143 5.327029 25 C 4.536402 3.349044 2.983932 5.038904 6.380288 26 H 4.749745 3.495804 2.831138 5.122255 6.771694 27 H 3.763006 2.785542 2.496391 4.183488 5.559776 28 H 5.482996 4.379597 4.014464 5.938694 7.238783 29 H 5.630440 4.320789 4.224884 6.387012 7.271836 30 H 4.544176 3.409176 3.798518 5.507011 5.827161 11 12 13 14 15 11 H 0.000000 12 H 2.468934 0.000000 13 C 5.760022 3.957134 0.000000 14 C 7.032731 4.949193 1.533354 0.000000 15 H 7.770026 5.814167 2.175518 1.096001 0.000000 16 H 7.598213 5.464685 2.197152 1.095405 1.765091 17 H 6.962201 4.713028 2.184883 1.097402 1.769633 18 H 5.480746 3.887717 1.097575 2.155144 2.450454 19 H 6.177871 4.661681 1.097232 2.158324 2.515662 20 C 5.543847 3.606561 2.605325 3.149698 4.176361 21 C 5.158092 3.330250 3.952788 4.495468 5.569474 22 H 5.014379 2.942632 4.189434 4.587255 5.678418 23 H 6.115282 4.384058 4.762069 5.108780 6.170930 24 H 4.432181 3.069667 4.352457 5.184815 6.218948 25 C 6.253390 4.743349 3.184577 3.831478 4.661115 26 H 6.839958 5.332554 2.863048 3.409919 4.044068 27 H 5.721574 4.622521 3.644722 4.601504 5.390737 28 H 7.063640 5.532106 4.142062 4.529507 5.359895 29 H 6.435750 4.283035 2.751026 2.707852 3.749388 30 H 4.605844 2.288261 2.133058 2.753357 3.724042 16 17 18 19 20 16 H 0.000000 17 H 1.769874 0.000000 18 H 3.082664 2.552240 0.000000 19 H 2.511252 3.080021 1.749211 0.000000 20 C 2.914293 3.439988 3.526238 2.892499 0.000000 21 C 4.279599 4.525694 4.710875 4.340103 1.536604 22 H 4.500755 4.353178 4.812072 4.810561 2.190353 23 H 4.676169 5.164964 5.624778 5.048370 2.179269 24 H 5.082496 5.286943 4.981906 4.630144 2.189625 25 C 3.400588 4.458091 4.156747 2.900737 1.536090 26 H 2.951244 4.247926 3.848168 2.290488 2.199876 27 H 4.338781 5.232719 4.447295 3.259011 2.188872 28 H 3.880943 5.099671 5.165843 3.877451 2.172314 29 H 2.225096 2.892002 3.746935 3.153542 1.098729 30 H 3.212937 2.531194 2.468811 3.057595 2.133112 21 22 23 24 25 21 C 0.000000 22 H 1.097042 0.000000 23 H 1.096560 1.770824 0.000000 24 H 1.095756 1.770870 1.770984 0.000000 25 C 2.521995 3.487637 2.753071 2.802003 0.000000 26 H 3.493306 4.354141 3.760375 3.823887 1.095988 27 H 2.794945 3.814982 3.120764 2.629212 1.095758 28 H 2.745602 3.750004 2.520418 3.126371 1.096521 29 H 2.131905 2.489915 2.460305 3.062267 2.137551 30 H 2.697613 2.455978 3.677241 3.139672 3.499058 26 27 28 29 30 26 H 0.000000 27 H 1.773233 0.000000 28 H 1.766050 1.767421 0.000000 29 H 2.509656 3.065933 2.456972 0.000000 30 H 3.834398 3.883267 4.295158 2.397550 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918270 -0.209279 -0.505925 2 6 0 0.583783 -0.219327 -0.237884 3 6 0 1.477365 0.181895 -1.242515 4 6 0 2.857116 0.184230 -1.033183 5 6 0 3.378720 -0.221952 0.195479 6 6 0 2.506816 -0.631438 1.205252 7 6 0 1.127712 -0.631231 0.989634 8 1 0 0.470879 -0.963511 1.787900 9 1 0 2.899981 -0.956539 2.165338 10 1 0 4.452536 -0.224502 0.362956 11 1 0 3.523326 0.499156 -1.832494 12 1 0 1.082953 0.494676 -2.206920 13 6 0 -1.575267 -1.555199 -0.111499 14 6 0 -3.030645 -1.715166 -0.566975 15 1 0 -3.388952 -2.730343 -0.361424 16 1 0 -3.705792 -1.021252 -0.054558 17 1 0 -3.130737 -1.540654 -1.645779 18 1 0 -0.974293 -2.360062 -0.553876 19 1 0 -1.519408 -1.705572 0.973944 20 6 0 -1.651968 1.041980 0.079551 21 6 0 -1.109306 2.348754 -0.519625 22 1 0 -1.139692 2.330394 -1.616093 23 1 0 -1.707564 3.204472 -0.184547 24 1 0 -0.071297 2.527776 -0.217682 25 6 0 -1.657718 1.120370 1.613629 26 1 0 -2.084003 0.222100 2.074694 27 1 0 -0.646075 1.257829 2.011583 28 1 0 -2.260283 1.974525 1.944829 29 1 0 -2.697416 0.952928 -0.246510 30 1 0 -1.034190 -0.123242 -1.596987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3935089 0.6084525 0.5550328 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.2670180157 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000038 -0.000088 -0.000002 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.128995936 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005877 0.000009678 -0.000008501 2 6 -0.000005268 -0.000000671 0.000003839 3 6 0.000001285 -0.000001985 -0.000001772 4 6 -0.000001889 -0.000002675 0.000002716 5 6 -0.000004712 -0.000003457 -0.000001375 6 6 -0.000001350 -0.000002744 0.000001487 7 6 -0.000002155 -0.000000731 -0.000003740 8 1 -0.000000232 -0.000000181 -0.000002559 9 1 -0.000002471 -0.000001290 -0.000003114 10 1 -0.000004346 -0.000002837 -0.000001036 11 1 -0.000004818 -0.000004078 0.000000719 12 1 -0.000002412 -0.000002242 0.000002392 13 6 -0.000000901 -0.000004871 0.000002650 14 6 0.000001949 0.000004181 -0.000002516 15 1 0.000002027 0.000004083 -0.000002684 16 1 0.000002835 0.000003928 -0.000001668 17 1 0.000001427 0.000002266 -0.000000793 18 1 -0.000001736 0.000001229 -0.000002170 19 1 0.000000688 0.000001671 -0.000000927 20 6 0.000001576 -0.000014018 0.000007574 21 6 0.000005353 0.000006963 0.000002039 22 1 -0.000000284 -0.000001810 0.000002193 23 1 0.000003347 0.000000961 0.000004314 24 1 0.000000360 -0.000001567 0.000001172 25 6 -0.000003718 0.000012054 -0.000001416 26 1 0.000003584 0.000001926 -0.000000406 27 1 0.000002684 -0.000003645 -0.000001745 28 1 0.000003297 0.000000354 -0.000000308 29 1 -0.000000214 0.000002901 0.000002677 30 1 0.000000217 -0.000003390 0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014018 RMS 0.000003666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007541 RMS 0.000001538 Search for a local minimum. Step number 10 out of a maximum of 169 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 3 4 5 6 7 8 9 10 DE= -4.23D-09 DEPred=-4.57D-08 R= 9.26D-02 Trust test= 9.26D-02 RLast= 5.38D-03 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00229 0.00252 0.00305 0.00458 Eigenvalues --- 0.00566 0.01862 0.02770 0.02808 0.02814 Eigenvalues --- 0.02846 0.02852 0.02863 0.02868 0.02871 Eigenvalues --- 0.03192 0.03419 0.04193 0.04539 0.04817 Eigenvalues --- 0.04917 0.05102 0.05264 0.05328 0.05389 Eigenvalues --- 0.05452 0.05465 0.05535 0.06017 0.08559 Eigenvalues --- 0.12317 0.15252 0.15490 0.15951 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16009 0.16024 0.16028 0.16063 0.16146 Eigenvalues --- 0.17236 0.17677 0.19958 0.20450 0.21996 Eigenvalues --- 0.22005 0.23153 0.24075 0.24689 0.26049 Eigenvalues --- 0.28344 0.28606 0.28862 0.29531 0.31167 Eigenvalues --- 0.31843 0.31906 0.32012 0.32056 0.32174 Eigenvalues --- 0.32200 0.32218 0.32247 0.32266 0.32314 Eigenvalues --- 0.32411 0.32669 0.33017 0.33329 0.33390 Eigenvalues --- 0.33413 0.33523 0.34973 0.50220 0.50531 Eigenvalues --- 0.56044 0.56363 0.56975 0.57892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.00561084D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94627 0.06425 -0.00735 -0.00015 -0.00303 Iteration 1 RMS(Cart)= 0.00015252 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88337 0.00000 0.00000 0.00000 0.00000 2.88337 R2 2.92677 0.00000 0.00000 0.00001 0.00000 2.92677 R3 2.95592 0.00000 -0.00001 -0.00003 -0.00003 2.95589 R4 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 R5 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R6 2.65392 0.00000 0.00000 0.00000 0.00000 2.65392 R7 2.63719 0.00000 0.00000 0.00001 0.00000 2.63720 R8 2.05578 0.00000 0.00000 -0.00001 0.00000 2.05578 R9 2.63660 0.00000 0.00000 0.00000 0.00000 2.63660 R10 2.05443 0.00000 0.00000 -0.00001 -0.00001 2.05443 R11 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R12 2.05376 0.00000 0.00000 0.00000 0.00000 2.05375 R13 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R14 2.05454 0.00000 0.00000 -0.00001 0.00000 2.05453 R15 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R16 2.89762 0.00000 0.00000 0.00000 0.00000 2.89762 R17 2.07412 0.00000 0.00000 0.00000 0.00000 2.07411 R18 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 R19 2.07114 0.00000 0.00000 -0.00001 0.00000 2.07114 R20 2.07002 0.00000 0.00000 0.00000 0.00000 2.07002 R21 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 R22 2.90376 0.00000 0.00000 0.00002 0.00002 2.90378 R23 2.90279 0.00000 0.00000 0.00002 0.00002 2.90281 R24 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R25 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R26 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R27 2.07068 0.00000 0.00000 0.00000 0.00000 2.07067 R28 2.07112 0.00000 0.00000 0.00000 0.00000 2.07111 R29 2.07068 0.00000 0.00000 -0.00001 -0.00001 2.07067 R30 2.07212 0.00000 0.00000 -0.00001 0.00000 2.07212 A1 1.94672 0.00000 -0.00001 -0.00003 -0.00004 1.94669 A2 1.98369 0.00000 0.00001 0.00000 0.00001 1.98370 A3 1.85288 0.00000 0.00000 -0.00001 -0.00001 1.85287 A4 1.98325 0.00000 0.00001 -0.00001 0.00000 1.98325 A5 1.85014 0.00000 -0.00001 0.00001 0.00001 1.85015 A6 1.83291 0.00000 0.00000 0.00005 0.00004 1.83295 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09355 A8 2.13738 0.00000 0.00000 -0.00001 -0.00001 2.13737 A9 2.05221 0.00000 0.00000 0.00001 0.00001 2.05222 A10 2.12084 0.00000 0.00000 -0.00001 -0.00001 2.12083 A11 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A12 2.08397 0.00000 0.00000 0.00001 0.00000 2.08397 A13 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A14 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A15 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A16 2.08178 0.00000 0.00000 0.00000 0.00000 2.08179 A17 2.10107 0.00000 0.00000 0.00000 0.00000 2.10107 A18 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A19 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A20 2.09528 0.00000 0.00000 0.00001 0.00001 2.09529 A21 2.08718 0.00000 0.00000 -0.00001 -0.00001 2.08717 A22 2.11497 0.00000 0.00000 -0.00001 -0.00001 2.11497 A23 2.09213 0.00000 0.00000 0.00000 0.00000 2.09212 A24 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 A25 2.00165 -0.00001 0.00000 -0.00002 -0.00002 2.00162 A26 1.87795 0.00000 0.00000 0.00001 0.00001 1.87796 A27 1.92776 0.00000 0.00000 -0.00002 -0.00001 1.92775 A28 1.90020 0.00000 0.00000 0.00003 0.00003 1.90022 A29 1.90485 0.00000 -0.00001 0.00000 0.00000 1.90485 A30 1.84455 0.00000 0.00000 0.00000 0.00000 1.84454 A31 1.92967 0.00000 0.00000 0.00000 0.00000 1.92967 A32 1.96055 0.00000 0.00000 0.00000 0.00000 1.96055 A33 1.94120 0.00000 0.00000 -0.00001 0.00000 1.94120 A34 1.87290 0.00000 0.00000 0.00000 0.00000 1.87291 A35 1.87742 0.00000 0.00000 0.00001 0.00000 1.87743 A36 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A37 1.94839 0.00000 0.00001 0.00001 0.00002 1.94841 A38 2.00026 0.00000 0.00001 0.00001 0.00002 2.00028 A39 1.84460 0.00000 0.00000 -0.00001 0.00000 1.84460 A40 1.92554 0.00000 -0.00001 0.00001 0.00000 1.92554 A41 1.86423 0.00000 -0.00001 0.00000 0.00000 1.86423 A42 1.87229 0.00000 0.00000 -0.00004 -0.00004 1.87225 A43 1.94520 0.00000 0.00000 -0.00003 -0.00002 1.94518 A44 1.93031 0.00000 0.00000 0.00001 0.00001 1.93032 A45 1.94554 0.00000 0.00000 -0.00001 -0.00001 1.94554 A46 1.87901 0.00000 0.00000 0.00001 0.00001 1.87902 A47 1.88009 0.00000 0.00000 0.00000 0.00000 1.88009 A48 1.88087 0.00000 0.00000 0.00001 0.00001 1.88087 A49 1.96034 0.00000 0.00000 -0.00002 -0.00001 1.96033 A50 1.94512 0.00000 0.00000 -0.00003 -0.00002 1.94510 A51 1.92139 0.00000 0.00000 0.00000 0.00000 1.92140 A52 1.88507 0.00000 0.00001 -0.00001 -0.00001 1.88506 A53 1.87301 0.00000 0.00000 0.00001 0.00001 1.87302 A54 1.87541 0.00000 -0.00001 0.00004 0.00003 1.87544 D1 2.26835 0.00000 -0.00002 0.00000 -0.00002 2.26833 D2 -0.86303 0.00000 -0.00002 0.00003 0.00001 -0.86302 D3 -1.74510 0.00000 0.00000 -0.00005 -0.00005 -1.74515 D4 1.40670 0.00000 0.00000 -0.00002 -0.00002 1.40668 D5 0.26079 0.00000 0.00000 0.00000 0.00000 0.26079 D6 -2.87059 0.00000 0.00000 0.00003 0.00003 -2.87057 D7 -2.96849 0.00000 -0.00009 -0.00021 -0.00030 -2.96879 D8 -0.85167 0.00000 -0.00009 -0.00018 -0.00027 -0.85194 D9 1.15366 0.00000 -0.00008 -0.00019 -0.00027 1.15339 D10 1.04473 0.00000 -0.00010 -0.00017 -0.00027 1.04446 D11 -3.12164 0.00000 -0.00010 -0.00014 -0.00024 -3.12188 D12 -1.11630 0.00000 -0.00010 -0.00015 -0.00024 -1.11654 D13 -0.95924 0.00000 -0.00010 -0.00023 -0.00032 -0.95957 D14 1.15757 0.00000 -0.00010 -0.00020 -0.00029 1.15728 D15 -3.12027 0.00000 -0.00009 -0.00020 -0.00030 -3.12057 D16 1.05291 0.00000 -0.00004 0.00005 0.00001 1.05292 D17 -1.15221 0.00000 -0.00004 0.00002 -0.00003 -1.15224 D18 3.07330 0.00000 -0.00005 0.00006 0.00001 3.07331 D19 -2.97896 0.00000 -0.00003 -0.00001 -0.00004 -2.97900 D20 1.09910 0.00000 -0.00003 -0.00004 -0.00008 1.09902 D21 -0.95857 0.00000 -0.00004 0.00000 -0.00004 -0.95861 D22 -0.96478 0.00000 -0.00004 0.00003 -0.00001 -0.96479 D23 3.11328 0.00000 -0.00004 -0.00001 -0.00004 3.11323 D24 1.05560 0.00000 -0.00004 0.00004 0.00000 1.05560 D25 -3.14053 0.00000 0.00000 0.00003 0.00002 -3.14051 D26 -0.00256 0.00000 0.00001 0.00000 0.00001 -0.00255 D27 -0.00866 0.00000 0.00000 0.00000 -0.00001 -0.00866 D28 3.12931 0.00000 0.00001 -0.00003 -0.00002 3.12929 D29 3.14003 0.00000 0.00000 -0.00003 -0.00002 3.14001 D30 0.00603 0.00000 0.00000 -0.00001 -0.00001 0.00602 D31 0.00841 0.00000 0.00000 0.00000 0.00001 0.00842 D32 -3.12558 0.00000 0.00000 0.00002 0.00002 -3.12556 D33 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D34 3.13975 0.00000 0.00001 -0.00002 -0.00001 3.13974 D35 -3.13477 0.00000 -0.00001 0.00002 0.00001 -3.13476 D36 0.00180 0.00000 0.00000 0.00001 0.00000 0.00180 D37 0.00277 0.00000 0.00000 0.00000 0.00001 0.00278 D38 3.13883 0.00000 0.00001 0.00001 0.00001 3.13884 D39 -3.13377 0.00000 -0.00001 0.00002 0.00002 -3.13375 D40 0.00229 0.00000 0.00000 0.00002 0.00002 0.00231 D41 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00300 D42 3.13473 0.00000 0.00000 0.00000 0.00000 3.13472 D43 -3.13905 0.00000 0.00000 -0.00001 -0.00001 -3.13906 D44 -0.00133 0.00000 0.00000 0.00000 -0.00001 -0.00134 D45 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D46 3.13133 0.00000 0.00000 -0.00001 -0.00001 3.13131 D47 -3.14048 0.00000 0.00000 0.00000 0.00000 -3.14048 D48 -0.00641 0.00000 0.00000 -0.00002 -0.00002 -0.00643 D49 3.02243 0.00000 0.00002 0.00000 0.00002 3.02244 D50 -1.16910 0.00000 0.00002 0.00000 0.00002 -1.16908 D51 0.93781 0.00000 0.00002 -0.00001 0.00001 0.93782 D52 0.91784 0.00000 0.00002 -0.00003 -0.00001 0.91784 D53 3.00950 0.00000 0.00002 -0.00002 0.00000 3.00950 D54 -1.16677 0.00000 0.00002 -0.00003 -0.00001 -1.16678 D55 -1.08757 0.00000 0.00002 -0.00004 -0.00001 -1.08759 D56 1.00408 0.00000 0.00002 -0.00004 -0.00001 1.00407 D57 3.11100 0.00000 0.00002 -0.00004 -0.00002 3.11098 D58 0.94133 0.00000 -0.00005 0.00011 0.00006 0.94140 D59 3.03098 0.00000 -0.00005 0.00012 0.00007 3.03105 D60 -1.15999 0.00000 -0.00005 0.00013 0.00008 -1.15991 D61 -3.09644 0.00000 -0.00003 0.00014 0.00011 -3.09633 D62 -1.00679 0.00000 -0.00004 0.00016 0.00012 -1.00667 D63 1.08542 0.00000 -0.00004 0.00017 0.00013 1.08555 D64 -1.06701 0.00000 -0.00005 0.00011 0.00006 -1.06695 D65 1.02264 0.00000 -0.00005 0.00012 0.00007 1.02271 D66 3.11485 0.00000 -0.00005 0.00013 0.00008 3.11493 D67 -0.97232 0.00000 -0.00005 0.00006 0.00001 -0.97230 D68 1.14567 0.00000 -0.00003 0.00001 -0.00002 1.14565 D69 -3.05832 0.00000 -0.00005 0.00005 0.00001 -3.05831 D70 3.09398 0.00000 -0.00006 0.00002 -0.00003 3.09395 D71 -1.07122 0.00000 -0.00004 -0.00002 -0.00007 -1.07128 D72 1.00798 0.00000 -0.00005 0.00002 -0.00004 1.00794 D73 1.06958 0.00000 -0.00004 0.00003 0.00000 1.06958 D74 -3.09561 0.00000 -0.00003 -0.00001 -0.00004 -3.09565 D75 -1.01642 0.00000 -0.00004 0.00003 -0.00001 -1.01643 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000671 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-2.409515D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5258 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5488 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5642 -DE/DX = 0.0 ! ! R4 R(1,30) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4031 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4044 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3955 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0858 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5334 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0976 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0972 -DE/DX = 0.0 ! ! R19 R(14,15) 1.096 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0954 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0974 -DE/DX = 0.0 ! ! R22 R(20,21) 1.5366 -DE/DX = 0.0 ! ! R23 R(20,25) 1.5361 -DE/DX = 0.0 ! ! R24 R(20,29) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,22) 1.097 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0966 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0958 -DE/DX = 0.0 ! ! R28 R(25,26) 1.096 -DE/DX = 0.0 ! ! R29 R(25,27) 1.0958 -DE/DX = 0.0 ! ! R30 R(25,28) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.5391 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.6573 -DE/DX = 0.0 ! ! A3 A(2,1,30) 106.162 -DE/DX = 0.0 ! ! A4 A(13,1,20) 113.632 -DE/DX = 0.0 ! ! A5 A(13,1,30) 106.0052 -DE/DX = 0.0 ! ! A6 A(20,1,30) 105.018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9519 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.4627 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5829 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5152 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.0817 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.4028 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.081 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.74 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1784 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2774 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3824 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.3394 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3623 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0508 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5866 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1791 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.87 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9495 -DE/DX = 0.0 ! ! A25 A(1,13,14) 114.6859 -DE/DX = 0.0 ! ! A26 A(1,13,18) 107.5985 -DE/DX = 0.0 ! ! A27 A(1,13,19) 110.4527 -DE/DX = 0.0 ! ! A28 A(14,13,18) 108.8732 -DE/DX = 0.0 ! ! A29 A(14,13,19) 109.14 -DE/DX = 0.0 ! ! A30 A(18,13,19) 105.6848 -DE/DX = 0.0 ! ! A31 A(13,14,15) 110.5619 -DE/DX = 0.0 ! ! A32 A(13,14,16) 112.3312 -DE/DX = 0.0 ! ! A33 A(13,14,17) 111.2226 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3095 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5685 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6323 -DE/DX = 0.0 ! ! A37 A(1,20,21) 111.6345 -DE/DX = 0.0 ! ! A38 A(1,20,25) 114.6065 -DE/DX = 0.0 ! ! A39 A(1,20,29) 105.6879 -DE/DX = 0.0 ! ! A40 A(21,20,25) 110.3251 -DE/DX = 0.0 ! ! A41 A(21,20,29) 106.8125 -DE/DX = 0.0 ! ! A42 A(25,20,29) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,21,22) 111.4517 -DE/DX = 0.0 ! ! A44 A(20,21,23) 110.5986 -DE/DX = 0.0 ! ! A45 A(20,21,24) 111.4714 -DE/DX = 0.0 ! ! A46 A(22,21,23) 107.6596 -DE/DX = 0.0 ! ! A47 A(22,21,24) 107.7212 -DE/DX = 0.0 ! ! A48 A(23,21,24) 107.7658 -DE/DX = 0.0 ! ! A49 A(20,25,26) 112.3191 -DE/DX = 0.0 ! ! A50 A(20,25,27) 111.4474 -DE/DX = 0.0 ! ! A51 A(20,25,28) 110.0878 -DE/DX = 0.0 ! ! A52 A(26,25,27) 108.0065 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.3157 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.4531 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 129.967 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -49.4482 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -99.9868 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 80.598 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 14.9424 -DE/DX = 0.0 ! ! D6 D(30,1,2,7) -164.4728 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -170.0818 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -48.7973 -DE/DX = 0.0 ! ! D9 D(2,1,13,19) 66.1001 -DE/DX = 0.0 ! ! D10 D(20,1,13,14) 59.8588 -DE/DX = 0.0 ! ! D11 D(20,1,13,18) -178.8567 -DE/DX = 0.0 ! ! D12 D(20,1,13,19) -63.9593 -DE/DX = 0.0 ! ! D13 D(30,1,13,14) -54.9605 -DE/DX = 0.0 ! ! D14 D(30,1,13,18) 66.324 -DE/DX = 0.0 ! ! D15 D(30,1,13,19) -178.7786 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 60.3275 -DE/DX = 0.0 ! ! D17 D(2,1,20,25) -66.0169 -DE/DX = 0.0 ! ! D18 D(2,1,20,29) 176.0871 -DE/DX = 0.0 ! ! D19 D(13,1,20,21) -170.6818 -DE/DX = 0.0 ! ! D20 D(13,1,20,25) 62.9739 -DE/DX = 0.0 ! ! D21 D(13,1,20,29) -54.9222 -DE/DX = 0.0 ! ! D22 D(30,1,20,21) -55.278 -DE/DX = 0.0 ! ! D23 D(30,1,20,25) 178.3777 -DE/DX = 0.0 ! ! D24 D(30,1,20,29) 60.4817 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.9394 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -0.1469 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -0.4961 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.2964 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.9104 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 0.3456 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.4821 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.0827 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.1829 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.8947 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) -179.6089 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) 0.1029 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.159 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 179.8416 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.5515 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.1311 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -0.1716 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.6066 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.8543 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.0762 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.1569 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 179.4118 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.9361 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.3674 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) 173.1723 -DE/DX = 0.0 ! ! D50 D(1,13,14,16) -66.9846 -DE/DX = 0.0 ! ! D51 D(1,13,14,17) 53.7327 -DE/DX = 0.0 ! ! D52 D(18,13,14,15) 52.5886 -DE/DX = 0.0 ! ! D53 D(18,13,14,16) 172.4318 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -66.851 -DE/DX = 0.0 ! ! D55 D(19,13,14,15) -62.3134 -DE/DX = 0.0 ! ! D56 D(19,13,14,16) 57.5297 -DE/DX = 0.0 ! ! D57 D(19,13,14,17) 178.247 -DE/DX = 0.0 ! ! D58 D(1,20,21,22) 53.9344 -DE/DX = 0.0 ! ! D59 D(1,20,21,23) 173.6626 -DE/DX = 0.0 ! ! D60 D(1,20,21,24) -66.4624 -DE/DX = 0.0 ! ! D61 D(25,20,21,22) -177.4131 -DE/DX = 0.0 ! ! D62 D(25,20,21,23) -57.685 -DE/DX = 0.0 ! ! D63 D(25,20,21,24) 62.1901 -DE/DX = 0.0 ! ! D64 D(29,20,21,22) -61.1353 -DE/DX = 0.0 ! ! D65 D(29,20,21,23) 58.5929 -DE/DX = 0.0 ! ! D66 D(29,20,21,24) 178.4679 -DE/DX = 0.0 ! ! D67 D(1,20,25,26) -55.7097 -DE/DX = 0.0 ! ! D68 D(1,20,25,27) 65.6423 -DE/DX = 0.0 ! ! D69 D(1,20,25,28) -175.2286 -DE/DX = 0.0 ! ! D70 D(21,20,25,26) 177.2719 -DE/DX = 0.0 ! ! D71 D(21,20,25,27) -61.3762 -DE/DX = 0.0 ! ! D72 D(21,20,25,28) 57.753 -DE/DX = 0.0 ! ! D73 D(29,20,25,26) 61.2826 -DE/DX = 0.0 ! ! D74 D(29,20,25,27) -177.3655 -DE/DX = 0.0 ! ! D75 D(29,20,25,28) -58.2363 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060768 0.032359 0.015808 2 6 0 0.035308 0.025166 1.541393 3 6 0 1.226383 -0.154161 2.261070 4 6 0 1.240591 -0.167496 3.656477 5 6 0 0.052518 -0.004068 4.369525 6 6 0 -1.143825 0.168561 3.672031 7 6 0 -1.151268 0.181202 2.276250 8 1 0 -2.096418 0.307472 1.756812 9 1 0 -2.077838 0.290616 4.214945 10 1 0 0.057556 -0.016212 5.456247 11 1 0 2.179885 -0.310352 4.184901 12 1 0 2.158239 -0.288995 1.716154 13 6 0 -1.005012 -0.923444 -0.575184 14 6 0 -0.888667 -1.156552 -2.086242 15 1 0 -1.592800 -1.930854 -2.411623 16 1 0 -1.107908 -0.252679 -2.664912 17 1 0 0.120289 -1.490074 -2.360217 18 1 0 -0.909225 -1.887235 -0.058849 19 1 0 -2.014775 -0.561944 -0.343634 20 6 0 0.029588 1.467454 -0.605702 21 6 0 1.239597 2.303760 -0.161154 22 1 0 2.183842 1.785908 -0.370280 23 1 0 1.261596 3.262979 -0.692057 24 1 0 1.206925 2.516906 0.913175 25 6 0 -1.273764 2.242498 -0.360443 26 1 0 -2.156022 1.694552 -0.710535 27 1 0 -1.413389 2.465159 0.703330 28 1 0 -1.249721 3.198900 -0.896238 29 1 0 0.124251 1.323389 -1.690824 30 1 0 1.036881 -0.383761 -0.276260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525815 0.000000 3 C 2.536662 1.403122 0.000000 4 C 3.832283 2.442008 1.395542 0.000000 5 C 4.353878 2.828336 2.417864 1.395229 0.000000 6 C 3.851956 2.439372 2.777201 2.408031 1.395542 7 C 2.569200 1.404395 2.401234 2.783452 2.421823 8 H 2.785719 2.161101 3.392401 3.869102 3.397242 9 H 4.719437 3.418147 3.864367 3.396134 2.156189 10 H 5.440657 3.915136 3.405046 2.159081 1.086802 11 H 4.689290 3.420514 2.152832 1.087158 2.157217 12 H 2.719160 2.153154 1.087874 2.149812 3.399356 13 C 1.548779 2.542051 3.689886 4.849860 5.139433 14 C 2.594909 3.925548 4.937343 6.204095 6.625027 15 H 3.532834 4.701392 5.739207 6.925271 7.239029 16 H 2.938250 4.367739 5.451965 6.744084 7.133842 17 H 2.822559 4.186374 4.936031 6.261381 6.892186 18 H 2.152047 2.666495 3.598110 4.624160 4.907318 19 H 2.188669 2.846202 4.178023 5.172415 5.176755 20 C 1.564207 2.586550 3.504331 4.722897 5.188331 21 C 2.565193 3.088846 3.450901 4.547681 5.221329 22 H 2.780546 3.372077 3.406552 4.573869 5.496572 23 H 3.518517 4.120135 4.516530 5.538804 6.144516 24 H 2.879569 2.824201 2.991956 3.838340 4.431063 25 C 2.609072 3.201127 4.343621 5.316549 5.401730 26 H 2.864370 3.558084 4.867118 5.837379 5.793960 27 H 2.926489 2.958824 4.031847 4.763985 4.656925 28 H 3.546292 4.203086 5.229025 6.185587 6.299451 29 H 2.140883 3.484325 4.360656 5.662383 6.204443 30 H 1.100570 2.115237 2.554735 3.943943 4.764079 6 7 8 9 10 6 C 0.000000 7 C 1.395857 0.000000 8 H 2.143547 1.085849 0.000000 9 H 1.087214 2.151520 2.458261 0.000000 10 H 2.158909 3.407728 4.293040 2.488952 0.000000 11 H 3.396975 3.870549 4.956217 4.300031 2.491409 12 H 3.865028 3.389340 4.296455 4.952197 4.298322 13 C 4.387547 3.061423 2.853861 5.056701 6.191145 14 C 5.914282 4.570545 4.286151 6.573688 7.686668 15 H 6.451354 5.160609 4.758107 7.005825 8.263952 16 H 6.351030 4.960365 4.565366 6.969101 8.207768 17 H 6.382559 5.089877 5.009479 7.157888 7.954452 18 H 4.266239 3.128851 3.085902 4.937003 5.903531 19 H 4.173458 2.856870 2.274735 4.638046 6.183122 20 C 4.622014 3.369645 3.383331 5.391180 6.240935 21 C 4.993304 4.020252 4.335061 5.848792 6.191501 22 H 5.479914 4.549962 5.003090 6.436000 6.458881 23 H 5.865726 4.912241 5.099827 6.638180 7.071383 24 H 4.318800 3.588114 4.062683 5.162143 5.327029 25 C 4.536402 3.349044 2.983932 5.038904 6.380288 26 H 4.749745 3.495804 2.831138 5.122255 6.771694 27 H 3.763006 2.785542 2.496391 4.183488 5.559776 28 H 5.482996 4.379597 4.014464 5.938694 7.238783 29 H 5.630440 4.320789 4.224884 6.387012 7.271836 30 H 4.544176 3.409176 3.798518 5.507011 5.827161 11 12 13 14 15 11 H 0.000000 12 H 2.468934 0.000000 13 C 5.760022 3.957134 0.000000 14 C 7.032731 4.949193 1.533354 0.000000 15 H 7.770026 5.814167 2.175518 1.096001 0.000000 16 H 7.598213 5.464685 2.197152 1.095405 1.765091 17 H 6.962201 4.713028 2.184883 1.097402 1.769633 18 H 5.480746 3.887717 1.097575 2.155144 2.450454 19 H 6.177871 4.661681 1.097232 2.158324 2.515662 20 C 5.543847 3.606561 2.605325 3.149698 4.176361 21 C 5.158092 3.330250 3.952788 4.495468 5.569474 22 H 5.014379 2.942632 4.189434 4.587255 5.678418 23 H 6.115282 4.384058 4.762069 5.108780 6.170930 24 H 4.432181 3.069667 4.352457 5.184815 6.218948 25 C 6.253390 4.743349 3.184577 3.831478 4.661115 26 H 6.839958 5.332554 2.863048 3.409919 4.044068 27 H 5.721574 4.622521 3.644722 4.601504 5.390737 28 H 7.063640 5.532106 4.142062 4.529507 5.359895 29 H 6.435750 4.283035 2.751026 2.707852 3.749388 30 H 4.605844 2.288261 2.133058 2.753357 3.724042 16 17 18 19 20 16 H 0.000000 17 H 1.769874 0.000000 18 H 3.082664 2.552240 0.000000 19 H 2.511252 3.080021 1.749211 0.000000 20 C 2.914293 3.439988 3.526238 2.892499 0.000000 21 C 4.279599 4.525694 4.710875 4.340103 1.536604 22 H 4.500755 4.353178 4.812072 4.810561 2.190353 23 H 4.676169 5.164964 5.624778 5.048370 2.179269 24 H 5.082496 5.286943 4.981906 4.630144 2.189625 25 C 3.400588 4.458091 4.156747 2.900737 1.536090 26 H 2.951244 4.247926 3.848168 2.290488 2.199876 27 H 4.338781 5.232719 4.447295 3.259011 2.188872 28 H 3.880943 5.099671 5.165843 3.877451 2.172314 29 H 2.225096 2.892002 3.746935 3.153542 1.098729 30 H 3.212937 2.531194 2.468811 3.057595 2.133112 21 22 23 24 25 21 C 0.000000 22 H 1.097042 0.000000 23 H 1.096560 1.770824 0.000000 24 H 1.095756 1.770870 1.770984 0.000000 25 C 2.521995 3.487637 2.753071 2.802003 0.000000 26 H 3.493306 4.354141 3.760375 3.823887 1.095988 27 H 2.794945 3.814982 3.120764 2.629212 1.095758 28 H 2.745602 3.750004 2.520418 3.126371 1.096521 29 H 2.131905 2.489915 2.460305 3.062267 2.137551 30 H 2.697613 2.455978 3.677241 3.139672 3.499058 26 27 28 29 30 26 H 0.000000 27 H 1.773233 0.000000 28 H 1.766050 1.767421 0.000000 29 H 2.509656 3.065933 2.456972 0.000000 30 H 3.834398 3.883267 4.295158 2.397550 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918270 -0.209279 -0.505925 2 6 0 0.583783 -0.219327 -0.237884 3 6 0 1.477365 0.181895 -1.242515 4 6 0 2.857116 0.184230 -1.033183 5 6 0 3.378720 -0.221952 0.195479 6 6 0 2.506816 -0.631438 1.205252 7 6 0 1.127712 -0.631231 0.989634 8 1 0 0.470879 -0.963511 1.787900 9 1 0 2.899981 -0.956539 2.165338 10 1 0 4.452536 -0.224502 0.362956 11 1 0 3.523326 0.499156 -1.832494 12 1 0 1.082953 0.494676 -2.206920 13 6 0 -1.575267 -1.555199 -0.111499 14 6 0 -3.030645 -1.715166 -0.566975 15 1 0 -3.388952 -2.730343 -0.361424 16 1 0 -3.705792 -1.021252 -0.054558 17 1 0 -3.130737 -1.540654 -1.645779 18 1 0 -0.974293 -2.360062 -0.553876 19 1 0 -1.519408 -1.705572 0.973944 20 6 0 -1.651968 1.041980 0.079551 21 6 0 -1.109306 2.348754 -0.519625 22 1 0 -1.139692 2.330394 -1.616093 23 1 0 -1.707564 3.204472 -0.184547 24 1 0 -0.071297 2.527776 -0.217682 25 6 0 -1.657718 1.120370 1.613629 26 1 0 -2.084003 0.222100 2.074694 27 1 0 -0.646075 1.257829 2.011583 28 1 0 -2.260283 1.974525 1.944829 29 1 0 -2.697416 0.952928 -0.246510 30 1 0 -1.034190 -0.123242 -1.596987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3935089 0.6084525 0.5550328 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18821 -10.18704 -10.18541 -10.18446 -10.18423 Alpha occ. eigenvalues -- -10.18310 -10.18161 -10.18149 -10.17892 -10.17305 Alpha occ. eigenvalues -- -10.16800 -10.16643 -0.85094 -0.81063 -0.75739 Alpha occ. eigenvalues -- -0.73976 -0.73639 -0.67686 -0.66953 -0.60640 Alpha occ. eigenvalues -- -0.59085 -0.58779 -0.53935 -0.50019 -0.46716 Alpha occ. eigenvalues -- -0.45618 -0.44679 -0.43838 -0.41881 -0.41760 Alpha occ. eigenvalues -- -0.41233 -0.39876 -0.37922 -0.37488 -0.36586 Alpha occ. eigenvalues -- -0.35817 -0.35028 -0.34591 -0.33656 -0.33197 Alpha occ. eigenvalues -- -0.31394 -0.30867 -0.29873 -0.24319 -0.23524 Alpha virt. eigenvalues -- 0.00443 0.00595 0.07981 0.10000 0.10698 Alpha virt. eigenvalues -- 0.12288 0.13728 0.14526 0.15260 0.15553 Alpha virt. eigenvalues -- 0.16134 0.16815 0.16873 0.17353 0.18076 Alpha virt. eigenvalues -- 0.18922 0.19306 0.20668 0.21667 0.22033 Alpha virt. eigenvalues -- 0.23225 0.23798 0.24997 0.25617 0.26531 Alpha virt. eigenvalues -- 0.27216 0.30144 0.31322 0.34229 0.34919 Alpha virt. eigenvalues -- 0.35861 0.46197 0.49739 0.50749 0.51420 Alpha virt. eigenvalues -- 0.52669 0.53229 0.54939 0.55602 0.56486 Alpha virt. eigenvalues -- 0.57633 0.58222 0.58948 0.60265 0.61565 Alpha virt. eigenvalues -- 0.61802 0.62413 0.63020 0.63855 0.65998 Alpha virt. eigenvalues -- 0.66809 0.67006 0.68873 0.70612 0.72464 Alpha virt. eigenvalues -- 0.74087 0.78387 0.79255 0.82728 0.83515 Alpha virt. eigenvalues -- 0.84166 0.84509 0.84788 0.85519 0.85958 Alpha virt. eigenvalues -- 0.87368 0.88805 0.89262 0.90221 0.91157 Alpha virt. eigenvalues -- 0.91489 0.92823 0.92998 0.95118 0.95533 Alpha virt. eigenvalues -- 0.96279 0.97774 0.99308 1.00103 1.00685 Alpha virt. eigenvalues -- 1.01881 1.02255 1.03615 1.05816 1.06306 Alpha virt. eigenvalues -- 1.09810 1.12644 1.16482 1.18625 1.22309 Alpha virt. eigenvalues -- 1.23930 1.28564 1.32546 1.39525 1.43460 Alpha virt. eigenvalues -- 1.44830 1.44895 1.46398 1.49274 1.49806 Alpha virt. eigenvalues -- 1.52265 1.53656 1.55260 1.57776 1.67944 Alpha virt. eigenvalues -- 1.68509 1.71171 1.78766 1.78950 1.81709 Alpha virt. eigenvalues -- 1.83609 1.84182 1.86378 1.89643 1.91179 Alpha virt. eigenvalues -- 1.92255 1.95180 1.97010 1.97936 1.99017 Alpha virt. eigenvalues -- 2.00061 2.04741 2.06025 2.07190 2.09031 Alpha virt. eigenvalues -- 2.10007 2.10800 2.14914 2.15430 2.18161 Alpha virt. eigenvalues -- 2.18253 2.21585 2.24689 2.27363 2.27541 Alpha virt. eigenvalues -- 2.30865 2.31743 2.32072 2.35469 2.36970 Alpha virt. eigenvalues -- 2.39074 2.41595 2.45536 2.50773 2.56224 Alpha virt. eigenvalues -- 2.57970 2.59491 2.63905 2.65868 2.67305 Alpha virt. eigenvalues -- 2.72965 2.73753 2.75468 2.76527 2.79446 Alpha virt. eigenvalues -- 2.82624 2.94676 3.07650 3.41512 4.09729 Alpha virt. eigenvalues -- 4.12537 4.13127 4.19274 4.20776 4.30168 Alpha virt. eigenvalues -- 4.35320 4.38198 4.41067 4.53192 4.65383 Alpha virt. eigenvalues -- 4.72700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083639 0.358304 -0.042406 0.006531 0.000314 0.005806 2 C 0.358304 4.666478 0.544014 -0.020436 -0.034098 -0.017260 3 C -0.042406 0.544014 4.982480 0.516066 -0.035295 -0.045810 4 C 0.006531 -0.020436 0.516066 4.877095 0.551217 -0.027496 5 C 0.000314 -0.034098 -0.035295 0.551217 4.854463 0.549714 6 C 0.005806 -0.017260 -0.045810 -0.027496 0.549714 4.873991 7 C -0.060772 0.536313 -0.047723 -0.046023 -0.035205 0.521168 8 H -0.008594 -0.045037 0.005994 0.000428 0.004803 -0.045708 9 H -0.000165 0.003526 0.000854 0.004656 -0.043485 0.356217 10 H 0.000008 0.000715 0.004648 -0.043466 0.358182 -0.043130 11 H -0.000163 0.003802 -0.039479 0.355896 -0.043904 0.004683 12 H -0.011433 -0.043158 0.352194 -0.047563 0.004880 0.000375 13 C 0.365623 -0.037295 0.001646 -0.000234 0.000016 0.000197 14 C -0.038976 0.004017 -0.000084 0.000002 0.000000 0.000000 15 H 0.003842 -0.000094 0.000001 0.000000 0.000000 0.000000 16 H -0.004834 0.000001 0.000001 0.000000 0.000000 0.000000 17 H -0.004420 0.000058 -0.000017 0.000000 0.000000 0.000000 18 H -0.037793 0.000244 0.000899 -0.000041 -0.000010 -0.000167 19 H -0.032944 -0.007371 -0.000059 0.000011 -0.000004 0.000049 20 C 0.363795 -0.034433 -0.002963 -0.000178 0.000027 0.000031 21 C -0.044190 -0.005876 0.000212 -0.000162 0.000010 -0.000014 22 H -0.003129 -0.000982 0.000378 0.000018 0.000000 0.000000 23 H 0.004675 0.000204 0.000043 0.000002 0.000000 -0.000001 24 H -0.007643 0.005920 0.003137 0.000187 -0.000026 -0.000058 25 C -0.043747 -0.009771 0.000057 0.000015 0.000002 -0.000219 26 H -0.004752 -0.000113 -0.000007 0.000000 0.000000 0.000011 27 H -0.006006 0.003853 -0.000011 -0.000031 -0.000012 0.000384 28 H 0.004741 0.000132 -0.000001 0.000000 0.000000 0.000001 29 H -0.042781 0.005263 -0.000054 0.000004 0.000000 0.000003 30 H 0.359130 -0.046762 -0.008631 0.000442 -0.000009 -0.000170 7 8 9 10 11 12 1 C -0.060772 -0.008594 -0.000165 0.000008 -0.000163 -0.011433 2 C 0.536313 -0.045037 0.003526 0.000715 0.003802 -0.043158 3 C -0.047723 0.005994 0.000854 0.004648 -0.039479 0.352194 4 C -0.046023 0.000428 0.004656 -0.043466 0.355896 -0.047563 5 C -0.035205 0.004803 -0.043485 0.358182 -0.043904 0.004880 6 C 0.521168 -0.045708 0.356217 -0.043130 0.004683 0.000375 7 C 4.987478 0.354390 -0.039893 0.004707 0.000775 0.006563 8 H 0.354390 0.605745 -0.005716 -0.000185 0.000018 -0.000186 9 H -0.039893 -0.005716 0.603303 -0.005545 -0.000193 0.000018 10 H 0.004707 -0.000185 -0.005545 0.603679 -0.005611 -0.000183 11 H 0.000775 0.000018 -0.000193 -0.005611 0.603483 -0.005777 12 H 0.006563 -0.000186 0.000018 -0.000183 -0.005777 0.612464 13 C -0.006588 0.002003 0.000000 0.000000 0.000002 0.000163 14 C 0.000275 -0.000132 0.000000 0.000000 0.000000 -0.000014 15 H -0.000006 0.000007 0.000000 0.000000 0.000000 0.000000 16 H -0.000008 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000015 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000709 0.000232 0.000001 0.000000 0.000000 0.000030 19 H 0.002809 0.003026 0.000004 0.000000 0.000000 0.000002 20 C -0.005256 -0.000119 -0.000001 0.000000 0.000001 0.000178 21 C -0.000578 0.000073 0.000000 0.000000 -0.000001 0.000199 22 H 0.000037 -0.000003 0.000000 0.000000 -0.000001 0.000875 23 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 24 H 0.000401 -0.000012 -0.000001 0.000000 -0.000008 -0.000036 25 C -0.001079 0.000812 0.000000 0.000000 0.000000 0.000027 26 H -0.000230 0.000488 0.000000 0.000000 0.000000 0.000000 27 H 0.005034 0.000601 -0.000015 0.000000 0.000000 -0.000005 28 H 0.000044 0.000036 0.000000 0.000000 0.000000 0.000000 29 H -0.000007 -0.000046 0.000000 0.000000 0.000000 -0.000043 30 H 0.005914 -0.000022 0.000003 0.000000 -0.000012 0.008004 13 14 15 16 17 18 1 C 0.365623 -0.038976 0.003842 -0.004834 -0.004420 -0.037793 2 C -0.037295 0.004017 -0.000094 0.000001 0.000058 0.000244 3 C 0.001646 -0.000084 0.000001 0.000001 -0.000017 0.000899 4 C -0.000234 0.000002 0.000000 0.000000 0.000000 -0.000041 5 C 0.000016 0.000000 0.000000 0.000000 0.000000 -0.000010 6 C 0.000197 0.000000 0.000000 0.000000 0.000000 -0.000167 7 C -0.006588 0.000275 -0.000006 -0.000008 0.000015 0.000709 8 H 0.002003 -0.000132 0.000007 -0.000001 0.000001 0.000232 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000163 -0.000014 0.000000 0.000000 0.000000 0.000030 13 C 5.026741 0.358826 -0.027342 -0.031700 -0.036031 0.372415 14 C 0.358826 5.085242 0.371463 0.376225 0.376329 -0.037660 15 H -0.027342 0.371463 0.576120 -0.030836 -0.030914 -0.004211 16 H -0.031700 0.376225 -0.030836 0.570955 -0.033112 0.005002 17 H -0.036031 0.376329 -0.030914 -0.033112 0.578530 -0.003656 18 H 0.372415 -0.037660 -0.004211 0.005002 -0.003656 0.601445 19 H 0.368614 -0.039007 -0.001860 -0.005133 0.005256 -0.038429 20 C -0.042318 -0.002935 0.000174 0.001230 -0.000971 0.005101 21 C 0.005029 0.000037 -0.000001 -0.000049 -0.000060 -0.000136 22 H 0.000041 -0.000014 0.000000 0.000002 0.000007 -0.000004 23 H -0.000137 0.000001 0.000000 0.000009 0.000000 0.000002 24 H -0.000011 -0.000003 0.000000 0.000001 0.000000 -0.000003 25 C -0.005328 -0.001031 -0.000015 0.000635 0.000081 0.000084 26 H 0.002209 0.000186 -0.000030 0.000654 -0.000007 -0.000078 27 H -0.000250 0.000017 0.000001 -0.000011 -0.000001 -0.000019 28 H 0.000065 -0.000014 0.000000 -0.000017 0.000000 0.000001 29 H -0.008004 0.003667 -0.000069 0.002889 0.000660 -0.000040 30 H -0.047062 -0.005729 -0.000030 -0.000214 0.006376 -0.004179 19 20 21 22 23 24 1 C -0.032944 0.363795 -0.044190 -0.003129 0.004675 -0.007643 2 C -0.007371 -0.034433 -0.005876 -0.000982 0.000204 0.005920 3 C -0.000059 -0.002963 0.000212 0.000378 0.000043 0.003137 4 C 0.000011 -0.000178 -0.000162 0.000018 0.000002 0.000187 5 C -0.000004 0.000027 0.000010 0.000000 0.000000 -0.000026 6 C 0.000049 0.000031 -0.000014 0.000000 -0.000001 -0.000058 7 C 0.002809 -0.005256 -0.000578 0.000037 0.000004 0.000401 8 H 0.003026 -0.000119 0.000073 -0.000003 0.000001 -0.000012 9 H 0.000004 -0.000001 0.000000 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000001 -0.000001 -0.000001 0.000000 -0.000008 12 H 0.000002 0.000178 0.000199 0.000875 -0.000001 -0.000036 13 C 0.368614 -0.042318 0.005029 0.000041 -0.000137 -0.000011 14 C -0.039007 -0.002935 0.000037 -0.000014 0.000001 -0.000003 15 H -0.001860 0.000174 -0.000001 0.000000 0.000000 0.000000 16 H -0.005133 0.001230 -0.000049 0.000002 0.000009 0.000001 17 H 0.005256 -0.000971 -0.000060 0.000007 0.000000 0.000000 18 H -0.038429 0.005101 -0.000136 -0.000004 0.000002 -0.000003 19 H 0.606076 -0.008359 -0.000004 0.000004 0.000001 0.000000 20 C -0.008359 4.893220 0.377441 -0.031613 -0.029315 -0.031485 21 C -0.000004 0.377441 5.125900 0.367485 0.366865 0.372382 22 H 0.000004 -0.031613 0.367485 0.586749 -0.030392 -0.030928 23 H 0.000001 -0.029315 0.366865 -0.030392 0.584550 -0.030618 24 H 0.000000 -0.031485 0.372382 -0.030928 -0.030618 0.559297 25 C 0.002859 0.377207 -0.056505 0.005366 -0.003512 -0.005245 26 H 0.003160 -0.030435 0.005184 -0.000187 -0.000041 -0.000023 27 H -0.000103 -0.032810 -0.005317 -0.000019 -0.000311 0.004821 28 H -0.000116 -0.029350 -0.003821 -0.000032 0.004268 -0.000343 29 H -0.000077 0.373586 -0.046922 -0.003096 -0.003890 0.005667 30 H 0.006258 -0.042880 -0.007053 0.005470 0.000024 -0.000207 25 26 27 28 29 30 1 C -0.043747 -0.004752 -0.006006 0.004741 -0.042781 0.359130 2 C -0.009771 -0.000113 0.003853 0.000132 0.005263 -0.046762 3 C 0.000057 -0.000007 -0.000011 -0.000001 -0.000054 -0.008631 4 C 0.000015 0.000000 -0.000031 0.000000 0.000004 0.000442 5 C 0.000002 0.000000 -0.000012 0.000000 0.000000 -0.000009 6 C -0.000219 0.000011 0.000384 0.000001 0.000003 -0.000170 7 C -0.001079 -0.000230 0.005034 0.000044 -0.000007 0.005914 8 H 0.000812 0.000488 0.000601 0.000036 -0.000046 -0.000022 9 H 0.000000 0.000000 -0.000015 0.000000 0.000000 0.000003 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 12 H 0.000027 0.000000 -0.000005 0.000000 -0.000043 0.008004 13 C -0.005328 0.002209 -0.000250 0.000065 -0.008004 -0.047062 14 C -0.001031 0.000186 0.000017 -0.000014 0.003667 -0.005729 15 H -0.000015 -0.000030 0.000001 0.000000 -0.000069 -0.000030 16 H 0.000635 0.000654 -0.000011 -0.000017 0.002889 -0.000214 17 H 0.000081 -0.000007 -0.000001 0.000000 0.000660 0.006376 18 H 0.000084 -0.000078 -0.000019 0.000001 -0.000040 -0.004179 19 H 0.002859 0.003160 -0.000103 -0.000116 -0.000077 0.006258 20 C 0.377207 -0.030435 -0.032810 -0.029350 0.373586 -0.042880 21 C -0.056505 0.005184 -0.005317 -0.003821 -0.046922 -0.007053 22 H 0.005366 -0.000187 -0.000019 -0.000032 -0.003096 0.005470 23 H -0.003512 -0.000041 -0.000311 0.004268 -0.003890 0.000024 24 H -0.005245 -0.000023 0.004821 -0.000343 0.005667 -0.000207 25 C 5.130132 0.368741 0.370101 0.368755 -0.048317 0.006061 26 H 0.368741 0.581611 -0.031680 -0.030730 -0.003202 -0.000010 27 H 0.370101 -0.031680 0.564248 -0.030412 0.005926 -0.000012 28 H 0.368755 -0.030730 -0.030412 0.581264 -0.004372 -0.000158 29 H -0.048317 -0.003202 0.005926 -0.004372 0.641879 -0.004612 30 H 0.006061 -0.000010 -0.000012 -0.000158 -0.004612 0.650905 Mulliken charges: 1 1 C -0.161661 2 C 0.169844 3 C -0.190083 4 C -0.126938 5 C -0.131580 6 C -0.132599 7 C -0.183268 8 H 0.127104 9 H 0.126431 10 H 0.126181 11 H 0.126490 12 H 0.122429 13 C -0.261293 14 C -0.450686 15 H 0.143800 16 H 0.148313 17 H 0.141875 18 H 0.140259 19 H 0.135338 20 C -0.066571 21 C -0.450129 22 H 0.133968 23 H 0.137570 24 H 0.154834 25 C -0.456168 26 H 0.139282 27 H 0.152041 28 H 0.140062 29 H 0.125990 30 H 0.119165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042495 2 C 0.169844 3 C -0.067654 4 C -0.000449 5 C -0.005398 6 C -0.006168 7 C -0.056164 13 C 0.014303 14 C -0.016698 20 C 0.059419 21 C -0.023757 25 C -0.024783 Electronic spatial extent (au): = 2382.4123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2747 Y= -0.0775 Z= -0.0189 Tot= 0.2860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8514 YY= -77.1421 ZZ= -72.3713 XY= 0.3289 XZ= 0.1001 YZ= -1.8194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9369 YY= -3.3539 ZZ= 1.4170 XY= 0.3289 XZ= 0.1001 YZ= -1.8194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4888 YYY= -0.4312 ZZZ= -2.2301 XYY= -7.4983 XXY= 1.8336 XXZ= 1.3979 XZZ= 4.6672 YZZ= -1.3028 YYZ= 2.0925 XYZ= -4.2430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.4027 YYYY= -752.7992 ZZZZ= -499.8926 XXXY= -3.8520 XXXZ= -3.3792 YYYX= 4.6457 YYYZ= 5.5912 ZZZX= 4.7020 ZZZY= -13.5865 XXYY= -475.6035 XXZZ= -409.8721 YYZZ= -211.4905 XXYZ= -13.3658 YYXZ= -1.5154 ZZXY= 0.1127 N-N= 7.032670180157D+02 E-N=-2.488549195791D+03 KE= 4.634153636905D+02 B after Tr= -0.009312 0.000923 -0.023471 Rot= 0.999992 0.000328 -0.000637 -0.003837 Ang= 0.45 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,2,B6,3,A5,4,D4,0 H,7,B7,2,A6,3,D5,0 H,6,B8,7,A7,2,D6,0 H,5,B9,6,A8,7,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,2,A10,7,D9,0 C,1,B12,2,A11,3,D10,0 C,13,B13,1,A12,2,D11,0 H,14,B14,13,A13,1,D12,0 H,14,B15,13,A14,1,D13,0 H,14,B16,13,A15,1,D14,0 H,13,B17,1,A16,2,D15,0 H,13,B18,1,A17,2,D16,0 C,1,B19,2,A18,3,D17,0 C,20,B20,1,A19,2,D18,0 H,21,B21,20,A20,1,D19,0 H,21,B22,20,A21,1,D20,0 H,21,B23,20,A22,1,D21,0 C,20,B24,1,A23,2,D22,0 H,25,B25,20,A24,1,D23,0 H,25,B26,20,A25,1,D24,0 H,25,B27,20,A26,1,D25,0 H,20,B28,1,A27,2,D26,0 H,1,B29,2,A28,3,D27,0 Variables: B1=1.5258147 B2=1.40312234 B3=1.39554247 B4=1.39522865 B5=1.39554171 B6=1.40439523 B7=1.08584926 B8=1.08721367 B9=1.08680157 B10=1.08715812 B11=1.0878739 B12=1.54877922 B13=1.53335354 B14=1.09600141 B15=1.09540491 B16=1.09740181 B17=1.0975752 B18=1.09723224 B19=1.56420653 B20=1.53660443 B21=1.09704227 B22=1.09656012 B23=1.09575577 B24=1.53609028 B25=1.09598788 B26=1.09575783 B27=1.0965212 B28=1.09872948 B29=1.10057038 A1=119.95188375 A2=121.51521169 A3=120.08098498 A4=119.27744651 A5=117.58292382 A6=119.86998003 A7=119.58655672 A8=120.33941349 A9=120.17842156 A10=119.08167049 A11=111.53909945 A12=114.685895 A13=110.56189501 A14=112.33117475 A15=111.22255258 A16=107.59854822 A17=110.45272229 A18=113.65729098 A19=111.63454572 A20=111.45167735 A21=110.59858821 A22=111.47141367 A23=114.60645575 A24=112.31907578 A25=111.44742718 A26=110.08781546 A27=105.6878896 A28=106.16202387 D1=-179.93937412 D2=0.18287614 D3=0.15899207 D4=-0.49608845 D5=-179.08265996 D6=-179.93605705 D7=-179.85434736 D8=-179.55154324 D9=179.2963691 D10=129.96700178 D11=-170.0818284 D12=173.172333 D13=-66.98455449 D14=53.73271064 D15=-48.79732184 D16=66.10011646 D17=-99.98679415 D18=60.32745999 D19=53.93444404 D20=173.66259662 D21=-66.46238019 D22=-66.01686113 D23=-55.70965354 D24=65.64225252 D25=-175.22855346 D26=176.08707284 D27=14.94235318 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-31G(d)\C12H18\BESSELMAN\23-Jun-2019 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C12H18 (S)-(1-ethyl- 2-methylpropyl)-benzene\\0,1\C,0.0591677699,0.0318409934,0.0157565478\ C,0.0337080061,0.0246473544,1.5413418647\C,1.2247825921,-0.1546789821, 2.2610193507\C,1.2389903622,-0.1680141316,3.6564257771\C,0.0509177642, -0.004586061,4.3694739971\C,-1.1454256811,0.1680422483,3.6719795504\C, -1.1528682816,0.1806839687,2.2761991567\H,-2.098018109,0.306953651,1.7 567606172\H,-2.0794388006,0.2900973302,4.2148935548\H,0.0559555617,-0. 0167306307,5.4561960324\H,2.1782841537,-0.310870369,4.1848498956\H,2.1 566386152,-0.2895132242,1.716103121\C,-1.0066122342,-0.9239619061,-0.5 752348866\C,-0.8902674883,-1.1570704402,-2.0862932551\H,-1.5944003204, -1.9313722292,-2.4116742235\H,-1.1095083632,-0.2531975283,-2.664963389 8\H,0.1186883649,-1.4905922763,-2.360267733\H,-0.9108258073,-1.8877535 791,-0.0588998329\H,-2.0163751114,-0.5624619546,-0.3436851122\C,0.0279 878243,1.4669354456,-0.6057527495\C,1.2379970899,2.3032414066,-0.16120 45521\H,2.1822415545,1.7853897085,-0.370330694\H,1.2599958268,3.262460 5,-0.6921083927\H,1.2053243698,2.5163879754,0.9131239582\C,-1.27536460 72,2.2419799584,-0.3604941048\H,-2.1576226056,1.6940331122,-0.71058625 46\H,-1.4149890319,2.4646408516,0.7032786029\H,-1.2513210958,3.1983819 885,-0.8962886703\H,0.1226505074,1.3228702846,-1.6908751741\H,1.035280 1577,-0.3842798572,-0.2763105654\\Version=EM64L-G09RevD.01\State=1-A\H F=-468.1289959\RMSD=2.777e-09\RMSF=3.666e-06\Dipole=-0.0230769,-0.0216 342,-0.1079865\Quadrupole=1.4047633,-2.8585739,1.4538106,-0.6830256,-0 .0011231,-0.0003513\PG=C01 [X(C12H18)]\\@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 27 minutes 26.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:06:30 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/385215/Gau-17291.chk" ------------------------------------------- C12H18 (S)-(1-ethyl-2-methylpropyl)-benzene ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.060768154,0.0323593894,0.0158075072 C,0,0.0353083902,0.0251657504,1.5413928241 C,0,1.2263829762,-0.1541605861,2.2610703101 C,0,1.2405907463,-0.1674957356,3.6564767365 C,0,0.0525181483,-0.004067665,4.3695249565 C,0,-1.143825297,0.1685606443,3.6720305097 C,0,-1.1512678976,0.1812023647,2.2762501161 H,0,-2.096417725,0.3074720471,1.7568115765 H,0,-2.0778384166,0.2906157262,4.2149445142 H,0,0.0575559458,-0.0162122347,5.4562469918 H,0,2.1798845377,-0.310351973,4.1849008549 H,0,2.1582389992,-0.2889948281,1.7161540804 C,0,-1.0050118502,-0.9234435101,-0.5751839272 C,0,-0.8886671043,-1.1565520442,-2.0862422957 H,0,-1.5927999363,-1.9308538332,-2.4116232641 H,0,-1.1079079792,-0.2526791322,-2.6649124304 H,0,0.1202887489,-1.4900738802,-2.3602167736 H,0,-0.9092254232,-1.8872351831,-0.0588488735 H,0,-2.0147747273,-0.5619435586,-0.3436341528 C,0,0.0295882083,1.4674538416,-0.6057017901 C,0,1.239597474,2.3037598026,-0.1611535927 H,0,2.1838419386,1.7859081045,-0.3702797346 H,0,1.2615962109,3.262978896,-0.6920574333 H,0,1.2069247539,2.5169063714,0.9131749176 C,0,-1.2737642232,2.2424983544,-0.3604431454 H,0,-2.1560222215,1.6945515082,-0.7105352952 H,0,-1.4133886479,2.4651592476,0.7033295623 H,0,-1.2497207117,3.1989003845,-0.8962377109 H,0,0.1242508915,1.3233886806,-1.6908242147 H,0,1.0368805417,-0.3837614612,-0.276259606 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5258 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5488 calculate D2E/DX2 analytically ! ! R3 R(1,20) 1.5642 calculate D2E/DX2 analytically ! ! R4 R(1,30) 1.1006 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4031 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4044 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3955 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3952 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0872 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3955 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0868 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3959 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0872 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.5334 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0976 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.0972 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.096 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0974 calculate D2E/DX2 analytically ! ! R22 R(20,21) 1.5366 calculate D2E/DX2 analytically ! ! R23 R(20,25) 1.5361 calculate D2E/DX2 analytically ! ! R24 R(20,29) 1.0987 calculate D2E/DX2 analytically ! ! R25 R(21,22) 1.097 calculate D2E/DX2 analytically ! ! R26 R(21,23) 1.0966 calculate D2E/DX2 analytically ! ! R27 R(21,24) 1.0958 calculate D2E/DX2 analytically ! ! R28 R(25,26) 1.096 calculate D2E/DX2 analytically ! ! R29 R(25,27) 1.0958 calculate D2E/DX2 analytically ! ! R30 R(25,28) 1.0965 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.5391 calculate D2E/DX2 analytically ! ! A2 A(2,1,20) 113.6573 calculate D2E/DX2 analytically ! ! A3 A(2,1,30) 106.162 calculate D2E/DX2 analytically ! ! A4 A(13,1,20) 113.632 calculate D2E/DX2 analytically ! ! A5 A(13,1,30) 106.0052 calculate D2E/DX2 analytically ! ! A6 A(20,1,30) 105.018 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.9519 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 122.4627 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.5829 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5152 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.0817 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.4028 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.081 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.74 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1784 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.2774 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.3824 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.3394 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.3623 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.0508 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.5866 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 121.1791 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.87 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.9495 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 114.6859 calculate D2E/DX2 analytically ! ! A26 A(1,13,18) 107.5985 calculate D2E/DX2 analytically ! ! A27 A(1,13,19) 110.4527 calculate D2E/DX2 analytically ! ! A28 A(14,13,18) 108.8732 calculate D2E/DX2 analytically ! ! A29 A(14,13,19) 109.14 calculate D2E/DX2 analytically ! ! A30 A(18,13,19) 105.6848 calculate D2E/DX2 analytically ! ! A31 A(13,14,15) 110.5619 calculate D2E/DX2 analytically ! ! A32 A(13,14,16) 112.3312 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 111.2226 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 107.3095 calculate D2E/DX2 analytically ! ! A35 A(15,14,17) 107.5685 calculate D2E/DX2 analytically ! ! A36 A(16,14,17) 107.6323 calculate D2E/DX2 analytically ! ! A37 A(1,20,21) 111.6345 calculate D2E/DX2 analytically ! ! A38 A(1,20,25) 114.6065 calculate D2E/DX2 analytically ! ! A39 A(1,20,29) 105.6879 calculate D2E/DX2 analytically ! ! A40 A(21,20,25) 110.3251 calculate D2E/DX2 analytically ! ! A41 A(21,20,29) 106.8125 calculate D2E/DX2 analytically ! ! A42 A(25,20,29) 107.2743 calculate D2E/DX2 analytically ! ! A43 A(20,21,22) 111.4517 calculate D2E/DX2 analytically ! ! A44 A(20,21,23) 110.5986 calculate D2E/DX2 analytically ! ! A45 A(20,21,24) 111.4714 calculate D2E/DX2 analytically ! ! A46 A(22,21,23) 107.6596 calculate D2E/DX2 analytically ! ! A47 A(22,21,24) 107.7212 calculate D2E/DX2 analytically ! ! A48 A(23,21,24) 107.7658 calculate D2E/DX2 analytically ! ! A49 A(20,25,26) 112.3191 calculate D2E/DX2 analytically ! ! A50 A(20,25,27) 111.4474 calculate D2E/DX2 analytically ! ! A51 A(20,25,28) 110.0878 calculate D2E/DX2 analytically ! ! A52 A(26,25,27) 108.0065 calculate D2E/DX2 analytically ! ! A53 A(26,25,28) 107.3157 calculate D2E/DX2 analytically ! ! A54 A(27,25,28) 107.4531 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 129.967 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -49.4482 calculate D2E/DX2 analytically ! ! D3 D(20,1,2,3) -99.9868 calculate D2E/DX2 analytically ! ! D4 D(20,1,2,7) 80.598 calculate D2E/DX2 analytically ! ! D5 D(30,1,2,3) 14.9424 calculate D2E/DX2 analytically ! ! D6 D(30,1,2,7) -164.4728 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) -170.0818 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,18) -48.7973 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,19) 66.1001 calculate D2E/DX2 analytically ! ! D10 D(20,1,13,14) 59.8588 calculate D2E/DX2 analytically ! ! D11 D(20,1,13,18) -178.8567 calculate D2E/DX2 analytically ! ! D12 D(20,1,13,19) -63.9593 calculate D2E/DX2 analytically ! ! D13 D(30,1,13,14) -54.9605 calculate D2E/DX2 analytically ! ! D14 D(30,1,13,18) 66.324 calculate D2E/DX2 analytically ! ! D15 D(30,1,13,19) -178.7786 calculate D2E/DX2 analytically ! ! D16 D(2,1,20,21) 60.3275 calculate D2E/DX2 analytically ! ! D17 D(2,1,20,25) -66.0169 calculate D2E/DX2 analytically ! ! D18 D(2,1,20,29) 176.0871 calculate D2E/DX2 analytically ! ! D19 D(13,1,20,21) -170.6818 calculate D2E/DX2 analytically ! ! D20 D(13,1,20,25) 62.9739 calculate D2E/DX2 analytically ! ! D21 D(13,1,20,29) -54.9222 calculate D2E/DX2 analytically ! ! D22 D(30,1,20,21) -55.278 calculate D2E/DX2 analytically ! ! D23 D(30,1,20,25) 178.3777 calculate D2E/DX2 analytically ! ! D24 D(30,1,20,29) 60.4817 calculate D2E/DX2 analytically ! ! D25 D(1,2,3,4) -179.9394 calculate D2E/DX2 analytically ! ! D26 D(1,2,3,12) -0.1469 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,4) -0.4961 calculate D2E/DX2 analytically ! ! D28 D(7,2,3,12) 179.2964 calculate D2E/DX2 analytically ! ! D29 D(1,2,7,6) 179.9104 calculate D2E/DX2 analytically ! ! D30 D(1,2,7,8) 0.3456 calculate D2E/DX2 analytically ! ! D31 D(3,2,7,6) 0.4821 calculate D2E/DX2 analytically ! ! D32 D(3,2,7,8) -179.0827 calculate D2E/DX2 analytically ! ! D33 D(2,3,4,5) 0.1829 calculate D2E/DX2 analytically ! ! D34 D(2,3,4,11) 179.8947 calculate D2E/DX2 analytically ! ! D35 D(12,3,4,5) -179.6089 calculate D2E/DX2 analytically ! ! D36 D(12,3,4,11) 0.1029 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 0.159 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,10) 179.8416 calculate D2E/DX2 analytically ! ! D39 D(11,4,5,6) -179.5515 calculate D2E/DX2 analytically ! ! D40 D(11,4,5,10) 0.1311 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,7) -0.1716 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,9) 179.6066 calculate D2E/DX2 analytically ! ! D43 D(10,5,6,7) -179.8543 calculate D2E/DX2 analytically ! ! D44 D(10,5,6,9) -0.0762 calculate D2E/DX2 analytically ! ! D45 D(5,6,7,2) -0.1569 calculate D2E/DX2 analytically ! ! D46 D(5,6,7,8) 179.4118 calculate D2E/DX2 analytically ! ! D47 D(9,6,7,2) -179.9361 calculate D2E/DX2 analytically ! ! D48 D(9,6,7,8) -0.3674 calculate D2E/DX2 analytically ! ! D49 D(1,13,14,15) 173.1723 calculate D2E/DX2 analytically ! ! D50 D(1,13,14,16) -66.9846 calculate D2E/DX2 analytically ! ! D51 D(1,13,14,17) 53.7327 calculate D2E/DX2 analytically ! ! D52 D(18,13,14,15) 52.5886 calculate D2E/DX2 analytically ! ! D53 D(18,13,14,16) 172.4318 calculate D2E/DX2 analytically ! ! D54 D(18,13,14,17) -66.851 calculate D2E/DX2 analytically ! ! D55 D(19,13,14,15) -62.3134 calculate D2E/DX2 analytically ! ! D56 D(19,13,14,16) 57.5297 calculate D2E/DX2 analytically ! ! D57 D(19,13,14,17) 178.247 calculate D2E/DX2 analytically ! ! D58 D(1,20,21,22) 53.9344 calculate D2E/DX2 analytically ! ! D59 D(1,20,21,23) 173.6626 calculate D2E/DX2 analytically ! ! D60 D(1,20,21,24) -66.4624 calculate D2E/DX2 analytically ! ! D61 D(25,20,21,22) -177.4131 calculate D2E/DX2 analytically ! ! D62 D(25,20,21,23) -57.685 calculate D2E/DX2 analytically ! ! D63 D(25,20,21,24) 62.1901 calculate D2E/DX2 analytically ! ! D64 D(29,20,21,22) -61.1353 calculate D2E/DX2 analytically ! ! D65 D(29,20,21,23) 58.5929 calculate D2E/DX2 analytically ! ! D66 D(29,20,21,24) 178.4679 calculate D2E/DX2 analytically ! ! D67 D(1,20,25,26) -55.7097 calculate D2E/DX2 analytically ! ! D68 D(1,20,25,27) 65.6423 calculate D2E/DX2 analytically ! ! D69 D(1,20,25,28) -175.2286 calculate D2E/DX2 analytically ! ! D70 D(21,20,25,26) 177.2719 calculate D2E/DX2 analytically ! ! D71 D(21,20,25,27) -61.3762 calculate D2E/DX2 analytically ! ! D72 D(21,20,25,28) 57.753 calculate D2E/DX2 analytically ! ! D73 D(29,20,25,26) 61.2826 calculate D2E/DX2 analytically ! ! D74 D(29,20,25,27) -177.3655 calculate D2E/DX2 analytically ! ! D75 D(29,20,25,28) -58.2363 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.060768 0.032359 0.015808 2 6 0 0.035308 0.025166 1.541393 3 6 0 1.226383 -0.154161 2.261070 4 6 0 1.240591 -0.167496 3.656477 5 6 0 0.052518 -0.004068 4.369525 6 6 0 -1.143825 0.168561 3.672031 7 6 0 -1.151268 0.181202 2.276250 8 1 0 -2.096418 0.307472 1.756812 9 1 0 -2.077838 0.290616 4.214945 10 1 0 0.057556 -0.016212 5.456247 11 1 0 2.179885 -0.310352 4.184901 12 1 0 2.158239 -0.288995 1.716154 13 6 0 -1.005012 -0.923444 -0.575184 14 6 0 -0.888667 -1.156552 -2.086242 15 1 0 -1.592800 -1.930854 -2.411623 16 1 0 -1.107908 -0.252679 -2.664912 17 1 0 0.120289 -1.490074 -2.360217 18 1 0 -0.909225 -1.887235 -0.058849 19 1 0 -2.014775 -0.561944 -0.343634 20 6 0 0.029588 1.467454 -0.605702 21 6 0 1.239597 2.303760 -0.161154 22 1 0 2.183842 1.785908 -0.370280 23 1 0 1.261596 3.262979 -0.692057 24 1 0 1.206925 2.516906 0.913175 25 6 0 -1.273764 2.242498 -0.360443 26 1 0 -2.156022 1.694552 -0.710535 27 1 0 -1.413389 2.465159 0.703330 28 1 0 -1.249721 3.198900 -0.896238 29 1 0 0.124251 1.323389 -1.690824 30 1 0 1.036881 -0.383761 -0.276260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525815 0.000000 3 C 2.536662 1.403122 0.000000 4 C 3.832283 2.442008 1.395542 0.000000 5 C 4.353878 2.828336 2.417864 1.395229 0.000000 6 C 3.851956 2.439372 2.777201 2.408031 1.395542 7 C 2.569200 1.404395 2.401234 2.783452 2.421823 8 H 2.785719 2.161101 3.392401 3.869102 3.397242 9 H 4.719437 3.418147 3.864367 3.396134 2.156189 10 H 5.440657 3.915136 3.405046 2.159081 1.086802 11 H 4.689290 3.420514 2.152832 1.087158 2.157217 12 H 2.719160 2.153154 1.087874 2.149812 3.399356 13 C 1.548779 2.542051 3.689886 4.849860 5.139433 14 C 2.594909 3.925548 4.937343 6.204095 6.625027 15 H 3.532834 4.701392 5.739207 6.925271 7.239029 16 H 2.938250 4.367739 5.451965 6.744084 7.133842 17 H 2.822559 4.186374 4.936031 6.261381 6.892186 18 H 2.152047 2.666495 3.598110 4.624160 4.907318 19 H 2.188669 2.846202 4.178023 5.172415 5.176755 20 C 1.564207 2.586550 3.504331 4.722897 5.188331 21 C 2.565193 3.088846 3.450901 4.547681 5.221329 22 H 2.780546 3.372077 3.406552 4.573869 5.496572 23 H 3.518517 4.120135 4.516530 5.538804 6.144516 24 H 2.879569 2.824201 2.991956 3.838340 4.431063 25 C 2.609072 3.201127 4.343621 5.316549 5.401730 26 H 2.864370 3.558084 4.867118 5.837379 5.793960 27 H 2.926489 2.958824 4.031847 4.763985 4.656925 28 H 3.546292 4.203086 5.229025 6.185587 6.299451 29 H 2.140883 3.484325 4.360656 5.662383 6.204443 30 H 1.100570 2.115237 2.554735 3.943943 4.764079 6 7 8 9 10 6 C 0.000000 7 C 1.395857 0.000000 8 H 2.143547 1.085849 0.000000 9 H 1.087214 2.151520 2.458261 0.000000 10 H 2.158909 3.407728 4.293040 2.488952 0.000000 11 H 3.396975 3.870549 4.956217 4.300031 2.491409 12 H 3.865028 3.389340 4.296455 4.952197 4.298322 13 C 4.387547 3.061423 2.853861 5.056701 6.191145 14 C 5.914282 4.570545 4.286151 6.573688 7.686668 15 H 6.451354 5.160609 4.758107 7.005825 8.263952 16 H 6.351030 4.960365 4.565366 6.969101 8.207768 17 H 6.382559 5.089877 5.009479 7.157888 7.954452 18 H 4.266239 3.128851 3.085902 4.937003 5.903531 19 H 4.173458 2.856870 2.274735 4.638046 6.183122 20 C 4.622014 3.369645 3.383331 5.391180 6.240935 21 C 4.993304 4.020252 4.335061 5.848792 6.191501 22 H 5.479914 4.549962 5.003090 6.436000 6.458881 23 H 5.865726 4.912241 5.099827 6.638180 7.071383 24 H 4.318800 3.588114 4.062683 5.162143 5.327029 25 C 4.536402 3.349044 2.983932 5.038904 6.380288 26 H 4.749745 3.495804 2.831138 5.122255 6.771694 27 H 3.763006 2.785542 2.496391 4.183488 5.559776 28 H 5.482996 4.379597 4.014464 5.938694 7.238783 29 H 5.630440 4.320789 4.224884 6.387012 7.271836 30 H 4.544176 3.409176 3.798518 5.507011 5.827161 11 12 13 14 15 11 H 0.000000 12 H 2.468934 0.000000 13 C 5.760022 3.957134 0.000000 14 C 7.032731 4.949193 1.533354 0.000000 15 H 7.770026 5.814167 2.175518 1.096001 0.000000 16 H 7.598213 5.464685 2.197152 1.095405 1.765091 17 H 6.962201 4.713028 2.184883 1.097402 1.769633 18 H 5.480746 3.887717 1.097575 2.155144 2.450454 19 H 6.177871 4.661681 1.097232 2.158324 2.515662 20 C 5.543847 3.606561 2.605325 3.149698 4.176361 21 C 5.158092 3.330250 3.952788 4.495468 5.569474 22 H 5.014379 2.942632 4.189434 4.587255 5.678418 23 H 6.115282 4.384058 4.762069 5.108780 6.170930 24 H 4.432181 3.069667 4.352457 5.184815 6.218948 25 C 6.253390 4.743349 3.184577 3.831478 4.661115 26 H 6.839958 5.332554 2.863048 3.409919 4.044068 27 H 5.721574 4.622521 3.644722 4.601504 5.390737 28 H 7.063640 5.532106 4.142062 4.529507 5.359895 29 H 6.435750 4.283035 2.751026 2.707852 3.749388 30 H 4.605844 2.288261 2.133058 2.753357 3.724042 16 17 18 19 20 16 H 0.000000 17 H 1.769874 0.000000 18 H 3.082664 2.552240 0.000000 19 H 2.511252 3.080021 1.749211 0.000000 20 C 2.914293 3.439988 3.526238 2.892499 0.000000 21 C 4.279599 4.525694 4.710875 4.340103 1.536604 22 H 4.500755 4.353178 4.812072 4.810561 2.190353 23 H 4.676169 5.164964 5.624778 5.048370 2.179269 24 H 5.082496 5.286943 4.981906 4.630144 2.189625 25 C 3.400588 4.458091 4.156747 2.900737 1.536090 26 H 2.951244 4.247926 3.848168 2.290488 2.199876 27 H 4.338781 5.232719 4.447295 3.259011 2.188872 28 H 3.880943 5.099671 5.165843 3.877451 2.172314 29 H 2.225096 2.892002 3.746935 3.153542 1.098729 30 H 3.212937 2.531194 2.468811 3.057595 2.133112 21 22 23 24 25 21 C 0.000000 22 H 1.097042 0.000000 23 H 1.096560 1.770824 0.000000 24 H 1.095756 1.770870 1.770984 0.000000 25 C 2.521995 3.487637 2.753071 2.802003 0.000000 26 H 3.493306 4.354141 3.760375 3.823887 1.095988 27 H 2.794945 3.814982 3.120764 2.629212 1.095758 28 H 2.745602 3.750004 2.520418 3.126371 1.096521 29 H 2.131905 2.489915 2.460305 3.062267 2.137551 30 H 2.697613 2.455978 3.677241 3.139672 3.499058 26 27 28 29 30 26 H 0.000000 27 H 1.773233 0.000000 28 H 1.766050 1.767421 0.000000 29 H 2.509656 3.065933 2.456972 0.000000 30 H 3.834398 3.883267 4.295158 2.397550 0.000000 Stoichiometry C12H18 Framework group C1[X(C12H18)] Deg. of freedom 84 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918270 -0.209279 -0.505925 2 6 0 0.583783 -0.219327 -0.237884 3 6 0 1.477365 0.181895 -1.242515 4 6 0 2.857116 0.184230 -1.033183 5 6 0 3.378720 -0.221952 0.195479 6 6 0 2.506816 -0.631438 1.205252 7 6 0 1.127712 -0.631231 0.989634 8 1 0 0.470879 -0.963511 1.787900 9 1 0 2.899981 -0.956539 2.165338 10 1 0 4.452536 -0.224502 0.362956 11 1 0 3.523326 0.499156 -1.832494 12 1 0 1.082953 0.494676 -2.206920 13 6 0 -1.575267 -1.555199 -0.111499 14 6 0 -3.030645 -1.715166 -0.566975 15 1 0 -3.388952 -2.730343 -0.361424 16 1 0 -3.705792 -1.021252 -0.054558 17 1 0 -3.130737 -1.540654 -1.645779 18 1 0 -0.974293 -2.360062 -0.553876 19 1 0 -1.519408 -1.705572 0.973944 20 6 0 -1.651968 1.041980 0.079551 21 6 0 -1.109306 2.348754 -0.519625 22 1 0 -1.139692 2.330394 -1.616093 23 1 0 -1.707564 3.204472 -0.184547 24 1 0 -0.071297 2.527776 -0.217682 25 6 0 -1.657718 1.120370 1.613629 26 1 0 -2.084003 0.222100 2.074694 27 1 0 -0.646075 1.257829 2.011583 28 1 0 -2.260283 1.974525 1.944829 29 1 0 -2.697416 0.952928 -0.246510 30 1 0 -1.034190 -0.123242 -1.596987 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3935089 0.6084525 0.5550328 Standard basis: 6-31G(d) (6D, 7F) There are 216 symmetry adapted cartesian basis functions of A symmetry. There are 216 symmetry adapted basis functions of A symmetry. 216 basis functions, 408 primitive gaussians, 216 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 703.2670180157 Hartrees. NAtoms= 30 NActive= 30 NUniq= 30 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 216 RedAO= T EigKep= 4.61D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Initial guess from the checkpoint file: "/scratch/webmo-13362/385215/Gau-17291.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -468.128995936 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 216 NBasis= 216 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 216 NOA= 45 NOB= 45 NVA= 171 NVB= 171 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 31 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 8.27D-15 1.08D-09 XBig12= 1.38D+02 6.32D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 8.27D-15 1.08D-09 XBig12= 1.98D+01 9.78D-01. 90 vectors produced by pass 2 Test12= 8.27D-15 1.08D-09 XBig12= 1.22D-01 5.00D-02. 90 vectors produced by pass 3 Test12= 8.27D-15 1.08D-09 XBig12= 2.51D-04 1.51D-03. 90 vectors produced by pass 4 Test12= 8.27D-15 1.08D-09 XBig12= 1.76D-07 3.53D-05. 46 vectors produced by pass 5 Test12= 8.27D-15 1.08D-09 XBig12= 9.89D-11 9.64D-07. 3 vectors produced by pass 6 Test12= 8.27D-15 1.08D-09 XBig12= 5.30D-14 2.10D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 499 with 93 vectors. Isotropic polarizability for W= 0.000000 120.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18821 -10.18704 -10.18541 -10.18446 -10.18423 Alpha occ. eigenvalues -- -10.18310 -10.18161 -10.18149 -10.17892 -10.17305 Alpha occ. eigenvalues -- -10.16800 -10.16643 -0.85094 -0.81063 -0.75739 Alpha occ. eigenvalues -- -0.73976 -0.73639 -0.67686 -0.66953 -0.60640 Alpha occ. eigenvalues -- -0.59085 -0.58779 -0.53935 -0.50019 -0.46716 Alpha occ. eigenvalues -- -0.45618 -0.44679 -0.43838 -0.41881 -0.41760 Alpha occ. eigenvalues -- -0.41233 -0.39876 -0.37922 -0.37488 -0.36586 Alpha occ. eigenvalues -- -0.35817 -0.35028 -0.34591 -0.33656 -0.33197 Alpha occ. eigenvalues -- -0.31394 -0.30867 -0.29873 -0.24319 -0.23524 Alpha virt. eigenvalues -- 0.00443 0.00595 0.07981 0.10000 0.10698 Alpha virt. eigenvalues -- 0.12288 0.13728 0.14526 0.15260 0.15553 Alpha virt. eigenvalues -- 0.16134 0.16815 0.16873 0.17353 0.18076 Alpha virt. eigenvalues -- 0.18922 0.19306 0.20668 0.21667 0.22033 Alpha virt. eigenvalues -- 0.23225 0.23798 0.24997 0.25617 0.26531 Alpha virt. eigenvalues -- 0.27216 0.30144 0.31322 0.34229 0.34919 Alpha virt. eigenvalues -- 0.35861 0.46197 0.49739 0.50749 0.51420 Alpha virt. eigenvalues -- 0.52669 0.53229 0.54939 0.55602 0.56486 Alpha virt. eigenvalues -- 0.57633 0.58222 0.58948 0.60265 0.61565 Alpha virt. eigenvalues -- 0.61802 0.62413 0.63020 0.63855 0.65998 Alpha virt. eigenvalues -- 0.66809 0.67006 0.68873 0.70612 0.72464 Alpha virt. eigenvalues -- 0.74087 0.78387 0.79255 0.82728 0.83515 Alpha virt. eigenvalues -- 0.84166 0.84509 0.84788 0.85519 0.85958 Alpha virt. eigenvalues -- 0.87368 0.88805 0.89262 0.90221 0.91157 Alpha virt. eigenvalues -- 0.91489 0.92823 0.92998 0.95118 0.95533 Alpha virt. eigenvalues -- 0.96279 0.97774 0.99308 1.00103 1.00685 Alpha virt. eigenvalues -- 1.01881 1.02255 1.03615 1.05816 1.06306 Alpha virt. eigenvalues -- 1.09810 1.12644 1.16482 1.18625 1.22309 Alpha virt. eigenvalues -- 1.23930 1.28564 1.32546 1.39525 1.43460 Alpha virt. eigenvalues -- 1.44830 1.44895 1.46398 1.49274 1.49806 Alpha virt. eigenvalues -- 1.52265 1.53656 1.55260 1.57776 1.67944 Alpha virt. eigenvalues -- 1.68509 1.71171 1.78766 1.78950 1.81709 Alpha virt. eigenvalues -- 1.83609 1.84182 1.86378 1.89643 1.91179 Alpha virt. eigenvalues -- 1.92255 1.95180 1.97010 1.97936 1.99017 Alpha virt. eigenvalues -- 2.00061 2.04741 2.06025 2.07190 2.09031 Alpha virt. eigenvalues -- 2.10007 2.10800 2.14914 2.15430 2.18161 Alpha virt. eigenvalues -- 2.18253 2.21585 2.24689 2.27363 2.27541 Alpha virt. eigenvalues -- 2.30865 2.31743 2.32072 2.35469 2.36970 Alpha virt. eigenvalues -- 2.39074 2.41595 2.45536 2.50773 2.56224 Alpha virt. eigenvalues -- 2.57970 2.59491 2.63905 2.65868 2.67305 Alpha virt. eigenvalues -- 2.72965 2.73753 2.75468 2.76527 2.79446 Alpha virt. eigenvalues -- 2.82624 2.94676 3.07650 3.41512 4.09729 Alpha virt. eigenvalues -- 4.12537 4.13127 4.19274 4.20776 4.30168 Alpha virt. eigenvalues -- 4.35320 4.38198 4.41067 4.53192 4.65383 Alpha virt. eigenvalues -- 4.72700 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.083640 0.358304 -0.042406 0.006531 0.000314 0.005806 2 C 0.358304 4.666479 0.544014 -0.020436 -0.034098 -0.017260 3 C -0.042406 0.544014 4.982479 0.516066 -0.035295 -0.045810 4 C 0.006531 -0.020436 0.516066 4.877094 0.551217 -0.027496 5 C 0.000314 -0.034098 -0.035295 0.551217 4.854463 0.549714 6 C 0.005806 -0.017260 -0.045810 -0.027496 0.549714 4.873991 7 C -0.060772 0.536312 -0.047723 -0.046023 -0.035205 0.521168 8 H -0.008594 -0.045037 0.005994 0.000428 0.004803 -0.045708 9 H -0.000165 0.003526 0.000854 0.004656 -0.043485 0.356217 10 H 0.000008 0.000715 0.004648 -0.043466 0.358182 -0.043130 11 H -0.000163 0.003802 -0.039479 0.355896 -0.043904 0.004683 12 H -0.011433 -0.043158 0.352194 -0.047563 0.004880 0.000375 13 C 0.365623 -0.037295 0.001646 -0.000234 0.000016 0.000197 14 C -0.038976 0.004017 -0.000084 0.000002 0.000000 0.000000 15 H 0.003842 -0.000094 0.000001 0.000000 0.000000 0.000000 16 H -0.004834 0.000001 0.000001 0.000000 0.000000 0.000000 17 H -0.004420 0.000058 -0.000017 0.000000 0.000000 0.000000 18 H -0.037793 0.000244 0.000899 -0.000041 -0.000010 -0.000167 19 H -0.032944 -0.007371 -0.000059 0.000011 -0.000004 0.000049 20 C 0.363795 -0.034433 -0.002963 -0.000178 0.000027 0.000031 21 C -0.044190 -0.005876 0.000212 -0.000162 0.000010 -0.000014 22 H -0.003129 -0.000982 0.000378 0.000018 0.000000 0.000000 23 H 0.004675 0.000204 0.000043 0.000002 0.000000 -0.000001 24 H -0.007643 0.005920 0.003137 0.000187 -0.000026 -0.000058 25 C -0.043747 -0.009771 0.000057 0.000015 0.000002 -0.000219 26 H -0.004752 -0.000113 -0.000007 0.000000 0.000000 0.000011 27 H -0.006006 0.003853 -0.000011 -0.000031 -0.000012 0.000384 28 H 0.004741 0.000132 -0.000001 0.000000 0.000000 0.000001 29 H -0.042781 0.005263 -0.000054 0.000004 0.000000 0.000003 30 H 0.359130 -0.046762 -0.008631 0.000442 -0.000009 -0.000170 7 8 9 10 11 12 1 C -0.060772 -0.008594 -0.000165 0.000008 -0.000163 -0.011433 2 C 0.536312 -0.045037 0.003526 0.000715 0.003802 -0.043158 3 C -0.047723 0.005994 0.000854 0.004648 -0.039479 0.352194 4 C -0.046023 0.000428 0.004656 -0.043466 0.355896 -0.047563 5 C -0.035205 0.004803 -0.043485 0.358182 -0.043904 0.004880 6 C 0.521168 -0.045708 0.356217 -0.043130 0.004683 0.000375 7 C 4.987479 0.354390 -0.039893 0.004707 0.000775 0.006563 8 H 0.354390 0.605745 -0.005716 -0.000185 0.000018 -0.000186 9 H -0.039893 -0.005716 0.603303 -0.005545 -0.000193 0.000018 10 H 0.004707 -0.000185 -0.005545 0.603679 -0.005611 -0.000183 11 H 0.000775 0.000018 -0.000193 -0.005611 0.603483 -0.005777 12 H 0.006563 -0.000186 0.000018 -0.000183 -0.005777 0.612464 13 C -0.006588 0.002003 0.000000 0.000000 0.000002 0.000163 14 C 0.000275 -0.000132 0.000000 0.000000 0.000000 -0.000014 15 H -0.000006 0.000007 0.000000 0.000000 0.000000 0.000000 16 H -0.000008 -0.000001 0.000000 0.000000 0.000000 0.000000 17 H 0.000015 0.000001 0.000000 0.000000 0.000000 0.000000 18 H 0.000709 0.000232 0.000001 0.000000 0.000000 0.000030 19 H 0.002809 0.003026 0.000004 0.000000 0.000000 0.000002 20 C -0.005256 -0.000119 -0.000001 0.000000 0.000001 0.000178 21 C -0.000578 0.000073 0.000000 0.000000 -0.000001 0.000199 22 H 0.000037 -0.000003 0.000000 0.000000 -0.000001 0.000875 23 H 0.000004 0.000001 0.000000 0.000000 0.000000 -0.000001 24 H 0.000401 -0.000012 -0.000001 0.000000 -0.000008 -0.000036 25 C -0.001079 0.000812 0.000000 0.000000 0.000000 0.000027 26 H -0.000230 0.000488 0.000000 0.000000 0.000000 0.000000 27 H 0.005034 0.000601 -0.000015 0.000000 0.000000 -0.000005 28 H 0.000044 0.000036 0.000000 0.000000 0.000000 0.000000 29 H -0.000007 -0.000046 0.000000 0.000000 0.000000 -0.000043 30 H 0.005914 -0.000022 0.000003 0.000000 -0.000012 0.008004 13 14 15 16 17 18 1 C 0.365623 -0.038976 0.003842 -0.004834 -0.004420 -0.037793 2 C -0.037295 0.004017 -0.000094 0.000001 0.000058 0.000244 3 C 0.001646 -0.000084 0.000001 0.000001 -0.000017 0.000899 4 C -0.000234 0.000002 0.000000 0.000000 0.000000 -0.000041 5 C 0.000016 0.000000 0.000000 0.000000 0.000000 -0.000010 6 C 0.000197 0.000000 0.000000 0.000000 0.000000 -0.000167 7 C -0.006588 0.000275 -0.000006 -0.000008 0.000015 0.000709 8 H 0.002003 -0.000132 0.000007 -0.000001 0.000001 0.000232 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000163 -0.000014 0.000000 0.000000 0.000000 0.000030 13 C 5.026742 0.358826 -0.027342 -0.031700 -0.036031 0.372415 14 C 0.358826 5.085242 0.371463 0.376225 0.376329 -0.037660 15 H -0.027342 0.371463 0.576120 -0.030836 -0.030914 -0.004211 16 H -0.031700 0.376225 -0.030836 0.570955 -0.033112 0.005002 17 H -0.036031 0.376329 -0.030914 -0.033112 0.578530 -0.003656 18 H 0.372415 -0.037660 -0.004211 0.005002 -0.003656 0.601445 19 H 0.368614 -0.039007 -0.001860 -0.005133 0.005256 -0.038429 20 C -0.042318 -0.002935 0.000174 0.001230 -0.000971 0.005101 21 C 0.005029 0.000037 -0.000001 -0.000049 -0.000060 -0.000136 22 H 0.000041 -0.000014 0.000000 0.000002 0.000007 -0.000004 23 H -0.000137 0.000001 0.000000 0.000009 0.000000 0.000002 24 H -0.000011 -0.000003 0.000000 0.000001 0.000000 -0.000003 25 C -0.005328 -0.001031 -0.000015 0.000635 0.000081 0.000084 26 H 0.002209 0.000186 -0.000030 0.000654 -0.000007 -0.000078 27 H -0.000250 0.000017 0.000001 -0.000011 -0.000001 -0.000019 28 H 0.000065 -0.000014 0.000000 -0.000017 0.000000 0.000001 29 H -0.008004 0.003667 -0.000069 0.002889 0.000660 -0.000040 30 H -0.047062 -0.005729 -0.000030 -0.000214 0.006376 -0.004179 19 20 21 22 23 24 1 C -0.032944 0.363795 -0.044190 -0.003129 0.004675 -0.007643 2 C -0.007371 -0.034433 -0.005876 -0.000982 0.000204 0.005920 3 C -0.000059 -0.002963 0.000212 0.000378 0.000043 0.003137 4 C 0.000011 -0.000178 -0.000162 0.000018 0.000002 0.000187 5 C -0.000004 0.000027 0.000010 0.000000 0.000000 -0.000026 6 C 0.000049 0.000031 -0.000014 0.000000 -0.000001 -0.000058 7 C 0.002809 -0.005256 -0.000578 0.000037 0.000004 0.000401 8 H 0.003026 -0.000119 0.000073 -0.000003 0.000001 -0.000012 9 H 0.000004 -0.000001 0.000000 0.000000 0.000000 -0.000001 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000001 -0.000001 -0.000001 0.000000 -0.000008 12 H 0.000002 0.000178 0.000199 0.000875 -0.000001 -0.000036 13 C 0.368614 -0.042318 0.005029 0.000041 -0.000137 -0.000011 14 C -0.039007 -0.002935 0.000037 -0.000014 0.000001 -0.000003 15 H -0.001860 0.000174 -0.000001 0.000000 0.000000 0.000000 16 H -0.005133 0.001230 -0.000049 0.000002 0.000009 0.000001 17 H 0.005256 -0.000971 -0.000060 0.000007 0.000000 0.000000 18 H -0.038429 0.005101 -0.000136 -0.000004 0.000002 -0.000003 19 H 0.606076 -0.008359 -0.000004 0.000004 0.000001 0.000000 20 C -0.008359 4.893220 0.377441 -0.031613 -0.029315 -0.031485 21 C -0.000004 0.377441 5.125900 0.367485 0.366865 0.372382 22 H 0.000004 -0.031613 0.367485 0.586749 -0.030392 -0.030928 23 H 0.000001 -0.029315 0.366865 -0.030392 0.584550 -0.030618 24 H 0.000000 -0.031485 0.372382 -0.030928 -0.030618 0.559297 25 C 0.002859 0.377207 -0.056505 0.005366 -0.003512 -0.005245 26 H 0.003160 -0.030435 0.005184 -0.000187 -0.000041 -0.000023 27 H -0.000103 -0.032810 -0.005317 -0.000019 -0.000311 0.004821 28 H -0.000116 -0.029350 -0.003821 -0.000032 0.004268 -0.000343 29 H -0.000077 0.373586 -0.046922 -0.003096 -0.003890 0.005667 30 H 0.006258 -0.042880 -0.007053 0.005470 0.000024 -0.000207 25 26 27 28 29 30 1 C -0.043747 -0.004752 -0.006006 0.004741 -0.042781 0.359130 2 C -0.009771 -0.000113 0.003853 0.000132 0.005263 -0.046762 3 C 0.000057 -0.000007 -0.000011 -0.000001 -0.000054 -0.008631 4 C 0.000015 0.000000 -0.000031 0.000000 0.000004 0.000442 5 C 0.000002 0.000000 -0.000012 0.000000 0.000000 -0.000009 6 C -0.000219 0.000011 0.000384 0.000001 0.000003 -0.000170 7 C -0.001079 -0.000230 0.005034 0.000044 -0.000007 0.005914 8 H 0.000812 0.000488 0.000601 0.000036 -0.000046 -0.000022 9 H 0.000000 0.000000 -0.000015 0.000000 0.000000 0.000003 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000012 12 H 0.000027 0.000000 -0.000005 0.000000 -0.000043 0.008004 13 C -0.005328 0.002209 -0.000250 0.000065 -0.008004 -0.047062 14 C -0.001031 0.000186 0.000017 -0.000014 0.003667 -0.005729 15 H -0.000015 -0.000030 0.000001 0.000000 -0.000069 -0.000030 16 H 0.000635 0.000654 -0.000011 -0.000017 0.002889 -0.000214 17 H 0.000081 -0.000007 -0.000001 0.000000 0.000660 0.006376 18 H 0.000084 -0.000078 -0.000019 0.000001 -0.000040 -0.004179 19 H 0.002859 0.003160 -0.000103 -0.000116 -0.000077 0.006258 20 C 0.377207 -0.030435 -0.032810 -0.029350 0.373586 -0.042880 21 C -0.056505 0.005184 -0.005317 -0.003821 -0.046922 -0.007053 22 H 0.005366 -0.000187 -0.000019 -0.000032 -0.003096 0.005470 23 H -0.003512 -0.000041 -0.000311 0.004268 -0.003890 0.000024 24 H -0.005245 -0.000023 0.004821 -0.000343 0.005667 -0.000207 25 C 5.130132 0.368741 0.370101 0.368755 -0.048317 0.006061 26 H 0.368741 0.581611 -0.031680 -0.030730 -0.003202 -0.000010 27 H 0.370101 -0.031680 0.564248 -0.030412 0.005926 -0.000012 28 H 0.368755 -0.030730 -0.030412 0.581264 -0.004372 -0.000158 29 H -0.048317 -0.003202 0.005926 -0.004372 0.641879 -0.004612 30 H 0.006061 -0.000010 -0.000012 -0.000158 -0.004612 0.650905 Mulliken charges: 1 1 C -0.161661 2 C 0.169844 3 C -0.190083 4 C -0.126938 5 C -0.131579 6 C -0.132599 7 C -0.183268 8 H 0.127104 9 H 0.126431 10 H 0.126181 11 H 0.126490 12 H 0.122429 13 C -0.261293 14 C -0.450686 15 H 0.143800 16 H 0.148313 17 H 0.141875 18 H 0.140259 19 H 0.135338 20 C -0.066571 21 C -0.450129 22 H 0.133968 23 H 0.137570 24 H 0.154834 25 C -0.456167 26 H 0.139282 27 H 0.152041 28 H 0.140062 29 H 0.125990 30 H 0.119165 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042496 2 C 0.169844 3 C -0.067654 4 C -0.000449 5 C -0.005398 6 C -0.006168 7 C -0.056164 13 C 0.014303 14 C -0.016698 20 C 0.059419 21 C -0.023757 25 C -0.024783 APT charges: 1 1 C 0.118674 2 C 0.041338 3 C -0.062389 4 C 0.012095 5 C -0.041030 6 C 0.016878 7 C -0.072975 8 H 0.025028 9 H 0.005790 10 H 0.009904 11 H 0.005644 12 H 0.015540 13 C 0.091738 14 C 0.080580 15 H -0.043207 16 H -0.023943 17 H -0.025607 18 H -0.050526 19 H -0.036243 20 C 0.131245 21 C 0.055073 22 H -0.026306 23 H -0.039990 24 H -0.011219 25 C 0.037594 26 H -0.022895 27 H -0.005716 28 H -0.033737 29 H -0.080566 30 H -0.070773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047901 2 C 0.041338 3 C -0.046849 4 C 0.017739 5 C -0.031126 6 C 0.022668 7 C -0.047947 13 C 0.004969 14 C -0.012177 20 C 0.050679 21 C -0.022441 25 C -0.024754 Electronic spatial extent (au): = 2382.4123 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2747 Y= -0.0775 Z= -0.0189 Tot= 0.2860 Quadrupole moment (field-independent basis, Debye-Ang): XX= -71.8514 YY= -77.1421 ZZ= -72.3713 XY= 0.3289 XZ= 0.1001 YZ= -1.8194 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9369 YY= -3.3539 ZZ= 1.4170 XY= 0.3289 XZ= 0.1001 YZ= -1.8194 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.4889 YYY= -0.4312 ZZZ= -2.2301 XYY= -7.4983 XXY= 1.8336 XXZ= 1.3979 XZZ= 4.6672 YZZ= -1.3028 YYZ= 2.0925 XYZ= -4.2430 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1947.4025 YYYY= -752.7992 ZZZZ= -499.8926 XXXY= -3.8520 XXXZ= -3.3792 YYYX= 4.6457 YYYZ= 5.5912 ZZZX= 4.7020 ZZZY= -13.5865 XXYY= -475.6035 XXZZ= -409.8721 YYZZ= -211.4905 XXYZ= -13.3658 YYXZ= -1.5154 ZZXY= 0.1127 N-N= 7.032670180157D+02 E-N=-2.488549198812D+03 KE= 4.634153640307D+02 Exact polarizability: 152.877 1.690 94.030 0.607 -11.338 115.800 Approx polarizability: 213.801 2.663 129.651 1.471 -25.796 192.923 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9817 -0.0008 -0.0005 0.0005 5.9738 12.0183 Low frequencies --- 43.8836 67.1074 94.2116 Diagonal vibrational polarizability: 1.9233817 4.5514193 1.5462167 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 -- 43.7623 67.0955 94.1997 Red. masses -- 3.0153 2.8865 2.3641 Frc consts -- 0.0034 0.0077 0.0124 IR Inten -- 0.0022 0.0238 0.0206 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.01 -0.06 -0.04 0.00 -0.02 -0.05 2 6 -0.01 -0.02 0.02 0.01 -0.05 -0.03 0.00 -0.04 -0.04 3 6 -0.02 0.13 0.07 0.00 0.06 0.01 0.02 -0.07 -0.03 4 6 -0.02 0.15 0.08 0.00 0.14 0.04 0.02 -0.01 0.03 5 6 -0.01 0.01 0.03 0.00 0.10 0.03 -0.02 0.08 0.07 6 6 0.00 -0.15 -0.03 0.00 -0.03 -0.02 -0.04 0.09 0.06 7 6 0.00 -0.16 -0.03 0.01 -0.10 -0.05 -0.03 0.02 0.00 8 1 0.00 -0.27 -0.08 0.02 -0.19 -0.08 -0.05 0.04 -0.01 9 1 0.00 -0.26 -0.07 0.01 -0.07 -0.03 -0.06 0.16 0.09 10 1 -0.01 0.02 0.03 0.00 0.16 0.05 -0.02 0.14 0.12 11 1 -0.03 0.27 0.12 -0.01 0.24 0.08 0.04 -0.03 0.04 12 1 -0.03 0.23 0.10 0.00 0.10 0.03 0.05 -0.12 -0.05 13 6 -0.03 0.00 0.06 -0.03 -0.02 0.01 -0.02 -0.03 -0.12 14 6 0.00 -0.03 -0.03 -0.09 0.08 0.19 -0.09 0.10 0.05 15 1 -0.01 -0.02 0.02 -0.12 0.09 0.20 -0.09 0.06 -0.11 16 1 -0.04 0.00 -0.12 0.01 0.09 0.31 0.00 0.01 0.29 17 1 0.07 -0.11 -0.05 -0.23 0.13 0.21 -0.24 0.33 0.10 18 1 0.00 -0.03 0.15 -0.13 -0.05 -0.07 -0.12 -0.01 -0.30 19 1 -0.11 0.06 0.07 0.09 -0.05 0.00 0.11 -0.17 -0.15 20 6 0.01 0.00 0.00 0.03 -0.02 -0.09 0.03 -0.04 0.03 21 6 -0.09 -0.02 -0.15 0.17 -0.04 0.00 -0.06 -0.03 -0.03 22 1 -0.22 -0.10 -0.15 0.31 -0.02 0.00 -0.22 -0.02 -0.02 23 1 -0.07 -0.02 -0.14 0.15 -0.02 -0.07 -0.02 -0.04 0.07 24 1 -0.06 0.02 -0.28 0.13 -0.08 0.14 -0.02 -0.03 -0.17 25 6 0.18 0.11 0.00 -0.10 -0.06 -0.08 0.18 -0.05 0.03 26 1 0.23 0.14 0.10 -0.24 -0.03 -0.15 0.33 -0.10 0.07 27 1 0.22 0.13 -0.13 -0.12 -0.19 0.01 0.21 0.06 -0.08 28 1 0.21 0.13 0.00 -0.04 -0.01 -0.11 0.12 -0.12 0.09 29 1 -0.02 -0.04 0.12 0.06 0.05 -0.18 0.00 -0.07 0.13 30 1 -0.02 -0.05 0.02 0.01 -0.09 -0.04 0.00 0.04 -0.04 4 5 6 A A A Frequencies -- 101.2000 166.5285 213.9797 Red. masses -- 2.7841 2.7343 1.6833 Frc consts -- 0.0168 0.0447 0.0454 IR Inten -- 0.1076 0.0407 0.0599 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.03 -0.05 0.09 0.02 0.00 -0.03 2 6 -0.03 -0.08 -0.01 0.04 -0.04 0.10 0.04 -0.03 -0.04 3 6 -0.06 -0.08 -0.03 -0.02 -0.03 0.06 0.06 -0.04 -0.03 4 6 -0.06 0.04 -0.03 -0.01 0.01 -0.03 0.06 -0.01 0.01 5 6 -0.04 0.15 0.00 0.07 0.03 -0.07 0.04 0.03 0.03 6 6 -0.01 0.11 0.01 0.14 0.01 -0.01 0.02 0.01 0.00 7 6 -0.01 -0.01 0.01 0.12 -0.02 0.08 0.03 -0.03 -0.03 8 1 0.01 -0.03 0.01 0.17 -0.04 0.12 0.02 -0.04 -0.04 9 1 0.02 0.18 0.02 0.21 0.02 -0.04 0.01 0.02 0.02 10 1 -0.04 0.26 0.01 0.08 0.05 -0.13 0.04 0.07 0.06 11 1 -0.08 0.05 -0.04 -0.07 0.03 -0.08 0.07 -0.01 0.02 12 1 -0.08 -0.14 -0.04 -0.08 -0.04 0.08 0.08 -0.05 -0.04 13 6 -0.10 -0.02 0.06 -0.06 -0.02 0.02 -0.05 0.05 0.06 14 6 -0.03 -0.03 -0.16 -0.05 0.17 -0.11 -0.04 0.08 0.01 15 1 -0.12 0.03 -0.05 -0.11 0.13 -0.44 -0.20 0.22 0.42 16 1 -0.09 0.09 -0.41 -0.05 0.05 0.06 0.02 0.39 -0.34 17 1 0.17 -0.21 -0.21 0.02 0.51 -0.06 0.08 -0.37 -0.07 18 1 -0.05 -0.07 0.22 -0.11 -0.04 0.00 -0.07 -0.03 0.18 19 1 -0.26 0.08 0.08 -0.14 -0.08 0.01 -0.11 0.17 0.08 20 6 0.07 0.00 0.04 -0.03 -0.05 0.00 -0.01 -0.02 -0.02 21 6 0.18 -0.04 0.05 -0.08 -0.06 -0.06 -0.12 0.04 0.02 22 1 0.21 -0.04 0.05 -0.04 -0.15 -0.06 -0.19 0.10 0.02 23 1 0.24 0.00 0.03 -0.14 -0.07 -0.15 -0.16 -0.02 0.10 24 1 0.19 -0.12 0.07 -0.10 0.02 -0.05 -0.11 0.10 -0.03 25 6 0.08 0.01 0.04 -0.10 0.02 0.00 -0.02 -0.09 -0.01 26 1 0.01 0.05 0.05 -0.12 0.03 0.01 -0.01 -0.11 -0.05 27 1 0.10 -0.07 0.03 -0.12 0.03 0.04 -0.02 -0.09 0.00 28 1 0.16 0.06 0.04 -0.12 0.03 -0.06 -0.03 -0.11 0.02 29 1 0.06 0.09 0.05 -0.01 -0.11 -0.03 0.00 -0.06 -0.02 30 1 -0.06 -0.06 0.03 0.09 -0.06 0.08 0.01 -0.03 -0.03 7 8 9 A A A Frequencies -- 248.6557 259.1306 270.1965 Red. masses -- 1.1343 2.0440 1.1950 Frc consts -- 0.0413 0.0809 0.0514 IR Inten -- 0.1661 0.2417 0.6090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.01 2 6 0.00 0.01 0.03 -0.02 0.07 0.06 0.00 -0.03 0.00 3 6 -0.02 0.03 0.03 -0.04 0.11 0.07 0.00 -0.03 0.00 4 6 -0.01 0.02 0.00 -0.03 0.01 0.00 0.00 0.01 0.00 5 6 0.00 -0.02 -0.02 -0.01 -0.09 -0.05 0.01 0.02 0.00 6 6 0.02 0.00 0.00 0.01 0.03 0.01 0.01 -0.02 -0.01 7 6 0.01 0.03 0.03 0.00 0.12 0.08 0.01 -0.04 0.00 8 1 0.02 0.04 0.04 0.01 0.16 0.11 0.01 -0.03 0.00 9 1 0.03 -0.01 -0.01 0.03 0.02 0.00 0.02 -0.02 -0.01 10 1 0.01 -0.06 -0.05 0.00 -0.23 -0.12 0.00 0.06 0.00 11 1 -0.03 0.02 -0.01 -0.05 -0.02 -0.03 -0.01 0.03 0.00 12 1 -0.03 0.04 0.04 -0.07 0.15 0.09 -0.01 -0.04 0.00 13 6 0.00 -0.01 -0.01 -0.01 -0.04 -0.06 0.00 -0.02 -0.05 14 6 -0.01 0.00 0.00 -0.04 0.04 0.00 -0.02 -0.02 0.00 15 1 -0.05 0.04 0.10 -0.19 0.16 0.32 -0.05 0.02 0.15 16 1 0.02 0.08 -0.06 0.08 0.29 -0.21 0.02 0.07 -0.07 17 1 0.00 -0.10 -0.02 -0.02 -0.28 -0.05 -0.05 -0.17 -0.02 18 1 -0.01 -0.01 -0.03 -0.05 -0.03 -0.13 -0.01 0.01 -0.12 19 1 0.01 -0.03 -0.02 0.04 -0.09 -0.07 0.04 -0.08 -0.06 20 6 0.00 0.00 -0.01 0.00 -0.04 -0.01 0.01 0.01 0.01 21 6 0.05 -0.03 -0.02 0.04 -0.07 -0.04 0.01 0.02 0.02 22 1 -0.39 0.15 -0.01 0.29 -0.21 -0.04 0.25 -0.06 0.02 23 1 0.37 0.06 0.35 -0.10 -0.07 -0.28 -0.15 -0.02 -0.17 24 1 0.21 -0.30 -0.40 -0.05 0.04 0.18 -0.07 0.14 0.24 25 6 -0.03 -0.01 -0.01 0.08 -0.08 -0.02 -0.02 0.08 0.01 26 1 0.19 -0.12 -0.02 0.05 -0.07 -0.02 0.39 -0.09 0.07 27 1 -0.07 0.23 0.00 0.11 -0.16 -0.07 -0.08 0.56 0.00 28 1 -0.25 -0.17 -0.01 0.16 -0.05 0.05 -0.41 -0.18 -0.04 29 1 0.00 0.02 -0.03 -0.01 -0.01 0.01 0.02 -0.01 0.00 30 1 0.02 -0.01 0.00 0.05 -0.01 -0.01 0.01 0.04 0.01 10 11 12 A A A Frequencies -- 280.6637 303.5050 331.7029 Red. masses -- 1.6906 2.8293 3.5773 Frc consts -- 0.0785 0.1536 0.2319 IR Inten -- 0.2086 0.1449 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.00 0.02 -0.04 -0.05 -0.03 -0.02 2 6 0.00 0.03 -0.05 -0.02 -0.04 0.11 0.04 0.03 -0.07 3 6 0.01 0.06 -0.03 -0.06 -0.03 0.08 0.13 0.09 0.00 4 6 0.01 0.01 0.00 -0.05 -0.01 -0.01 0.15 0.02 0.04 5 6 -0.03 -0.04 0.00 0.02 0.01 -0.03 0.13 -0.08 0.01 6 6 -0.05 0.00 0.00 0.07 0.01 0.02 0.06 0.04 -0.01 7 6 -0.04 0.05 -0.03 0.05 -0.03 0.10 0.06 0.11 -0.05 8 1 -0.07 0.08 -0.05 0.11 -0.04 0.14 0.04 0.16 -0.04 9 1 -0.08 -0.01 0.00 0.13 0.02 0.00 -0.01 0.04 0.02 10 1 -0.03 -0.10 0.01 0.03 0.03 -0.09 0.13 -0.19 0.02 11 1 0.04 0.00 0.03 -0.11 -0.01 -0.05 0.16 0.03 0.05 12 1 0.03 0.07 -0.03 -0.11 -0.05 0.10 0.21 0.16 -0.02 13 6 -0.01 0.03 0.15 -0.06 0.04 0.00 -0.20 -0.01 0.00 14 6 0.04 0.06 -0.01 -0.06 -0.11 0.01 -0.23 -0.16 -0.02 15 1 0.05 0.00 -0.30 0.12 -0.20 -0.10 -0.03 -0.24 -0.10 16 1 -0.04 -0.09 0.09 -0.16 -0.28 0.11 -0.34 -0.33 0.07 17 1 0.14 0.33 0.02 -0.12 0.00 0.03 -0.29 -0.08 0.00 18 1 0.01 -0.05 0.33 -0.03 0.04 0.06 -0.20 -0.06 0.09 19 1 -0.13 0.18 0.17 -0.07 0.09 0.01 -0.25 0.05 0.01 20 6 0.01 -0.04 -0.03 0.01 0.07 -0.13 -0.03 -0.02 0.03 21 6 0.02 -0.03 0.01 -0.02 0.18 0.04 0.01 -0.04 0.04 22 1 0.14 -0.05 0.01 0.04 0.36 0.04 0.02 -0.02 0.04 23 1 -0.05 -0.05 -0.07 -0.10 0.08 0.15 0.04 -0.02 0.05 24 1 -0.02 0.01 0.12 -0.05 0.21 0.13 0.01 -0.08 0.06 25 6 0.04 -0.09 -0.03 0.10 -0.10 -0.14 -0.01 0.07 0.03 26 1 0.36 -0.24 -0.03 0.22 -0.19 -0.21 -0.04 0.12 0.11 27 1 0.01 0.24 -0.06 0.13 -0.08 -0.23 -0.01 0.07 0.02 28 1 -0.24 -0.31 0.03 0.07 -0.18 0.03 0.01 0.11 -0.04 29 1 0.01 -0.04 -0.03 0.01 0.07 -0.14 -0.03 -0.02 0.04 30 1 -0.05 -0.12 -0.01 0.12 -0.06 -0.05 -0.08 0.00 -0.02 13 14 15 A A A Frequencies -- 380.5385 420.2128 451.4213 Red. masses -- 2.2058 2.9961 2.7310 Frc consts -- 0.1882 0.3117 0.3279 IR Inten -- 0.0052 0.0248 1.5907 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.03 0.00 0.00 0.00 0.08 -0.07 0.02 2 6 0.01 -0.04 -0.02 0.00 -0.01 0.00 0.04 -0.12 -0.05 3 6 -0.01 0.03 0.00 -0.01 0.20 0.07 -0.02 0.04 -0.02 4 6 -0.01 0.02 0.00 0.01 -0.19 -0.07 -0.03 0.06 0.00 5 6 -0.02 -0.05 -0.02 0.00 0.00 0.00 -0.06 -0.09 -0.04 6 6 -0.02 0.02 0.01 -0.01 0.20 0.07 -0.04 0.05 0.03 7 6 -0.02 0.03 0.01 0.01 -0.21 -0.07 -0.03 0.03 0.02 8 1 -0.03 0.06 0.01 0.02 -0.43 -0.16 -0.07 0.14 0.03 9 1 -0.02 0.04 0.01 -0.02 0.42 0.15 -0.03 0.15 0.06 10 1 -0.02 -0.10 -0.04 0.00 -0.01 0.00 -0.05 -0.18 -0.07 11 1 -0.01 0.04 0.01 0.02 -0.42 -0.15 0.00 0.15 0.05 12 1 -0.02 0.06 0.01 -0.03 0.43 0.15 -0.05 0.12 0.02 13 6 0.03 -0.11 0.02 0.00 0.00 0.00 -0.02 -0.07 0.01 14 6 0.03 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.03 -0.01 15 1 -0.13 0.10 -0.02 0.00 0.00 0.00 -0.05 -0.03 -0.04 16 1 0.12 0.15 -0.02 0.01 0.00 0.01 -0.01 -0.02 0.00 17 1 0.08 0.08 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 -0.01 -0.14 0.02 0.00 0.00 -0.01 -0.04 -0.07 -0.03 19 1 0.02 -0.09 0.02 0.00 -0.01 0.00 -0.02 -0.12 0.00 20 6 0.00 -0.09 -0.07 0.00 0.00 0.00 0.24 0.04 0.05 21 6 -0.04 0.03 0.16 0.00 0.00 0.00 -0.01 0.14 -0.07 22 1 -0.05 0.35 0.16 0.00 0.00 0.00 -0.19 0.06 -0.07 23 1 -0.07 -0.09 0.42 0.01 0.00 0.00 -0.21 0.00 -0.06 24 1 -0.05 -0.01 0.22 0.01 0.00 0.00 -0.01 0.45 -0.24 25 6 0.03 0.14 -0.09 -0.01 0.01 0.00 -0.04 -0.02 0.07 26 1 -0.03 0.29 0.14 0.03 -0.01 0.00 -0.20 -0.05 -0.13 27 1 0.06 0.15 -0.17 -0.01 0.05 0.00 -0.16 -0.06 0.39 28 1 0.14 0.28 -0.27 -0.05 -0.01 0.00 -0.15 -0.05 -0.04 29 1 0.01 -0.09 -0.08 0.00 0.00 0.00 0.24 0.02 0.03 30 1 0.02 -0.16 -0.03 -0.01 0.00 0.00 0.01 -0.06 0.03 16 17 18 A A A Frequencies -- 506.2637 554.4356 634.5663 Red. masses -- 2.7128 3.2309 6.0072 Frc consts -- 0.4097 0.5852 1.4252 IR Inten -- 0.8331 7.1045 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.12 0.11 -0.03 0.04 0.04 0.03 0.07 2 6 0.04 -0.08 0.02 0.06 0.24 0.08 0.08 0.04 -0.12 3 6 -0.03 -0.01 0.02 0.01 0.07 -0.04 -0.17 0.07 -0.27 4 6 -0.04 0.04 -0.03 0.00 -0.10 -0.09 -0.26 -0.05 0.14 5 6 -0.06 -0.03 -0.04 -0.09 0.17 0.05 -0.08 -0.06 0.11 6 6 -0.02 0.02 0.02 -0.04 -0.13 -0.02 0.19 -0.08 0.29 7 6 -0.02 -0.03 0.07 -0.03 0.04 0.03 0.25 0.05 -0.13 8 1 -0.03 0.03 0.09 -0.08 -0.19 -0.11 0.07 0.11 -0.25 9 1 0.05 0.10 0.02 0.02 -0.42 -0.14 0.08 -0.05 0.33 10 1 -0.06 -0.05 -0.06 -0.10 0.19 0.07 -0.02 0.08 -0.25 11 1 -0.05 0.10 -0.01 0.07 -0.42 -0.15 -0.08 -0.04 0.29 12 1 -0.10 0.04 0.06 -0.03 -0.17 -0.10 -0.07 0.12 -0.29 13 6 0.00 0.23 -0.07 -0.04 -0.03 0.00 -0.01 0.05 -0.01 14 6 0.00 0.00 0.02 -0.09 -0.03 -0.01 -0.02 0.00 -0.01 15 1 0.28 -0.09 0.10 -0.04 -0.04 0.01 0.07 -0.03 0.03 16 1 -0.14 -0.17 0.06 -0.10 -0.05 0.00 -0.09 -0.05 -0.03 17 1 -0.16 -0.09 0.02 -0.13 -0.06 -0.01 -0.04 -0.06 -0.02 18 1 0.00 0.09 0.19 -0.07 -0.07 0.02 -0.03 0.09 -0.10 19 1 -0.05 0.50 -0.03 -0.11 -0.06 0.00 0.02 -0.08 -0.03 20 6 0.07 -0.12 0.01 0.14 -0.07 -0.01 -0.01 -0.01 -0.01 21 6 -0.02 -0.13 0.05 0.00 -0.01 0.01 -0.01 -0.02 0.01 22 1 -0.03 -0.13 0.05 -0.08 0.05 0.01 0.01 0.00 0.01 23 1 -0.04 -0.15 0.06 -0.11 -0.12 0.09 0.02 -0.01 0.02 24 1 -0.02 -0.10 0.03 0.00 0.15 -0.06 0.00 -0.06 0.03 25 6 -0.01 0.02 0.01 0.01 0.00 -0.01 0.00 0.00 -0.04 26 1 -0.08 0.13 0.15 -0.08 0.04 -0.01 0.03 -0.01 -0.04 27 1 -0.05 0.10 0.09 -0.06 0.03 0.14 0.02 -0.02 -0.09 28 1 -0.02 0.10 -0.22 -0.05 0.03 -0.18 0.02 0.00 0.00 29 1 0.08 -0.20 0.02 0.15 -0.10 -0.02 0.01 -0.06 -0.05 30 1 0.18 0.17 -0.12 0.15 -0.05 0.03 0.00 0.02 0.08 19 20 21 A A A Frequencies -- 648.2533 718.0438 718.9661 Red. masses -- 3.6827 1.7327 2.2813 Frc consts -- 0.9118 0.5263 0.6948 IR Inten -- 3.3747 26.8986 0.4969 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.06 0.20 0.01 0.00 0.00 -0.02 0.06 0.16 2 6 0.17 -0.02 0.03 -0.01 0.10 0.04 -0.07 0.02 0.00 3 6 0.10 -0.01 -0.12 0.00 -0.07 -0.02 -0.02 -0.04 0.04 4 6 0.10 0.11 -0.14 -0.01 0.13 0.05 -0.01 -0.01 0.06 5 6 -0.17 -0.06 -0.06 0.01 -0.06 -0.02 0.08 -0.02 0.01 6 6 -0.08 0.02 0.07 -0.01 0.13 0.04 -0.03 0.04 -0.08 7 6 -0.04 -0.09 0.09 0.00 -0.06 -0.03 -0.03 0.00 -0.09 8 1 -0.17 0.02 0.03 0.03 -0.47 -0.18 0.02 0.06 -0.03 9 1 0.08 0.20 0.06 0.00 -0.21 -0.08 -0.14 0.11 -0.01 10 1 -0.19 -0.05 0.06 0.04 -0.53 -0.19 0.07 0.04 0.07 11 1 0.23 0.22 0.02 0.00 -0.21 -0.07 -0.08 0.09 0.03 12 1 -0.05 0.05 -0.04 0.03 -0.48 -0.16 0.04 0.03 0.04 13 6 -0.02 0.01 0.03 0.00 -0.01 0.00 -0.03 0.09 0.04 14 6 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 15 1 0.04 -0.04 0.03 -0.01 0.00 0.01 0.17 -0.05 -0.01 16 1 -0.14 -0.06 -0.07 0.01 0.00 0.02 -0.22 -0.08 -0.16 17 1 -0.02 -0.10 -0.03 -0.03 0.00 0.00 0.17 -0.10 -0.03 18 1 -0.07 0.11 -0.21 0.01 -0.02 0.02 -0.09 0.29 -0.41 19 1 0.00 -0.31 -0.02 -0.03 0.02 0.00 0.20 -0.37 -0.03 20 6 -0.11 0.04 -0.01 0.01 -0.01 0.00 0.11 -0.05 0.00 21 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 0.03 22 1 0.07 -0.01 0.00 -0.01 0.00 0.00 -0.08 -0.02 0.04 23 1 0.12 0.09 -0.02 -0.01 -0.01 0.01 -0.13 -0.20 0.12 24 1 0.00 -0.21 0.08 0.00 0.02 -0.01 -0.02 0.07 0.00 25 6 0.00 -0.01 -0.06 0.00 0.00 0.00 0.02 -0.01 -0.12 26 1 0.10 -0.06 -0.07 0.00 0.00 0.01 -0.04 0.00 -0.15 27 1 0.10 -0.09 -0.29 -0.01 0.01 0.02 -0.02 0.00 -0.01 28 1 0.11 -0.02 0.18 -0.02 0.00 -0.02 -0.02 0.00 -0.23 29 1 -0.07 -0.10 -0.11 0.01 0.00 0.00 0.12 -0.09 -0.03 30 1 0.12 0.01 0.20 0.02 0.00 0.00 -0.09 0.01 0.16 22 23 24 A A A Frequencies -- 776.8657 828.8388 853.3885 Red. masses -- 1.8099 1.7003 2.2677 Frc consts -- 0.6436 0.6882 0.9731 IR Inten -- 26.3899 0.2935 0.9630 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 0.09 0.01 0.14 0.17 -0.08 0.00 2 6 -0.01 0.18 0.06 0.00 -0.07 -0.02 0.02 0.02 0.01 3 6 0.00 -0.08 -0.02 -0.02 0.00 0.02 -0.03 -0.01 0.04 4 6 -0.01 0.00 0.01 -0.03 -0.02 0.04 -0.06 -0.03 0.06 5 6 0.02 -0.11 -0.04 0.04 0.03 0.02 0.04 -0.02 0.01 6 6 0.00 0.01 -0.01 -0.04 0.02 -0.07 -0.04 0.02 -0.08 7 6 0.00 -0.08 -0.04 -0.02 0.04 -0.06 -0.01 0.02 -0.07 8 1 -0.01 0.07 0.01 -0.02 0.03 -0.07 0.00 0.01 -0.08 9 1 -0.05 0.47 0.16 -0.13 -0.10 -0.08 -0.15 0.07 -0.02 10 1 -0.01 0.47 0.16 0.04 -0.13 -0.01 0.03 0.09 0.05 11 1 -0.05 0.46 0.16 -0.08 -0.07 -0.01 -0.14 0.02 0.02 12 1 0.00 0.05 0.02 0.00 0.07 0.04 -0.01 -0.07 0.01 13 6 0.02 -0.06 -0.01 0.03 -0.02 -0.06 0.00 0.03 0.02 14 6 -0.03 -0.02 -0.02 0.00 -0.01 -0.05 -0.03 0.03 0.01 15 1 -0.13 0.03 0.02 0.00 0.04 0.19 0.21 -0.06 -0.01 16 1 0.12 0.05 0.10 0.27 0.03 0.26 -0.30 -0.12 -0.14 17 1 -0.16 0.04 0.01 -0.47 -0.01 0.00 0.11 -0.11 -0.03 18 1 0.09 -0.11 0.20 0.21 -0.08 0.32 -0.23 -0.05 -0.16 19 1 -0.15 0.12 0.02 -0.40 0.15 -0.01 0.14 -0.11 -0.01 20 6 0.02 -0.02 0.00 -0.01 0.02 0.02 -0.08 -0.04 -0.06 21 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.09 -0.07 22 1 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.17 0.22 -0.07 23 1 -0.03 -0.03 0.01 0.02 0.02 -0.01 0.16 0.18 -0.03 24 1 0.01 0.05 -0.02 0.00 -0.03 0.00 0.01 -0.12 0.07 25 6 0.01 -0.01 0.00 -0.01 0.01 -0.05 -0.03 -0.01 0.14 26 1 -0.02 0.01 0.01 0.06 -0.04 -0.08 0.07 0.03 0.31 27 1 -0.02 0.02 0.05 0.04 -0.06 -0.17 0.06 0.00 -0.07 28 1 -0.02 0.00 -0.05 0.04 -0.02 0.11 0.09 0.04 0.24 29 1 0.02 0.02 0.01 0.04 -0.08 -0.10 -0.03 -0.24 -0.15 30 1 0.07 0.03 -0.01 0.11 0.10 0.15 0.26 -0.17 -0.02 25 26 27 A A A Frequencies -- 861.1154 910.2598 924.6322 Red. masses -- 1.2467 1.9885 1.5390 Frc consts -- 0.5447 0.9707 0.7752 IR Inten -- 0.0192 0.6971 2.8094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.12 -0.10 0.08 0.05 -0.01 -0.03 2 6 0.00 0.00 0.00 -0.03 -0.01 0.00 0.01 -0.06 -0.02 3 6 0.00 0.07 0.02 0.01 0.05 -0.02 -0.01 0.08 0.04 4 6 -0.01 0.07 0.03 0.05 0.02 -0.04 -0.02 -0.01 0.01 5 6 0.00 0.00 0.00 -0.01 -0.05 -0.01 0.01 -0.09 -0.03 6 6 0.00 -0.07 -0.03 0.02 -0.02 0.04 -0.01 0.00 -0.02 7 6 0.00 -0.07 -0.03 0.00 0.03 0.03 -0.01 0.08 0.03 8 1 -0.03 0.48 0.17 0.00 -0.23 -0.07 0.03 -0.45 -0.17 9 1 -0.03 0.45 0.16 0.05 0.05 0.05 -0.02 0.02 0.00 10 1 0.00 -0.02 -0.01 -0.03 0.27 0.13 -0.02 0.52 0.18 11 1 0.02 -0.47 -0.16 0.10 0.02 0.00 -0.03 0.00 0.00 12 1 0.03 -0.45 -0.16 0.02 -0.23 -0.12 0.03 -0.48 -0.16 13 6 0.00 0.00 0.00 -0.05 0.08 -0.06 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.11 0.06 -0.02 -0.01 -0.01 0.01 15 1 -0.01 0.00 0.00 0.42 0.00 0.25 -0.03 -0.01 -0.04 16 1 0.01 0.00 0.01 0.11 -0.08 0.16 -0.04 0.00 -0.04 17 1 -0.02 0.00 0.00 -0.25 -0.10 -0.01 0.07 0.01 0.00 18 1 0.01 -0.01 0.02 0.00 0.10 -0.03 -0.05 -0.05 0.00 19 1 -0.01 0.01 0.00 -0.26 -0.04 -0.06 0.05 0.01 0.00 20 6 0.00 0.00 0.00 -0.01 -0.07 -0.04 0.00 0.07 0.04 21 6 0.00 0.00 0.00 0.05 0.04 -0.05 -0.03 -0.03 0.05 22 1 0.00 -0.01 0.00 0.01 0.22 -0.05 -0.03 -0.19 0.05 23 1 0.00 0.00 0.00 -0.10 -0.12 0.10 0.04 0.06 -0.06 24 1 0.00 0.00 -0.01 0.01 0.18 -0.02 -0.01 -0.10 0.00 25 6 0.00 0.00 -0.01 -0.01 -0.02 0.05 0.00 0.04 -0.05 26 1 0.00 0.00 -0.01 0.03 0.03 0.20 0.00 -0.06 -0.23 27 1 0.00 0.00 -0.01 0.01 0.03 -0.03 0.00 -0.06 -0.01 28 1 0.01 0.00 0.00 0.02 0.02 -0.01 -0.03 -0.04 0.09 29 1 0.00 0.00 0.00 -0.01 0.07 -0.06 0.01 0.01 0.04 30 1 0.00 0.02 0.01 -0.16 -0.19 0.07 0.03 0.04 -0.02 28 29 30 A A A Frequencies -- 941.0602 967.4087 969.3206 Red. masses -- 1.1856 1.3470 1.7624 Frc consts -- 0.6186 0.7427 0.9757 IR Inten -- 1.3756 0.0081 1.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.13 0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 3 6 0.00 0.00 0.00 0.00 0.08 0.03 0.00 0.03 0.01 4 6 0.00 0.00 0.00 0.01 -0.08 -0.03 0.00 0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 6 6 0.00 0.00 0.00 0.00 0.08 0.03 0.00 0.01 0.01 7 6 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 0.03 0.01 8 1 0.01 -0.02 0.00 -0.03 0.46 0.17 0.02 -0.14 -0.04 9 1 0.00 -0.02 -0.01 0.03 -0.47 -0.17 0.01 -0.09 -0.03 10 1 0.00 0.03 0.01 0.00 0.01 0.00 -0.01 0.22 0.08 11 1 0.00 0.01 0.00 -0.02 0.46 0.16 0.01 -0.11 -0.04 12 1 0.00 -0.03 -0.01 0.03 -0.46 -0.16 0.01 -0.12 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.03 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.06 -0.06 -0.02 15 1 -0.06 -0.01 -0.06 0.00 0.00 0.01 -0.41 0.05 -0.10 16 1 -0.03 0.01 -0.04 0.01 0.00 0.01 0.14 0.12 0.00 17 1 0.08 0.02 0.00 -0.02 0.00 0.00 -0.01 0.12 0.01 18 1 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.25 0.17 0.01 19 1 0.06 0.03 0.01 0.00 0.00 0.00 0.08 0.02 0.03 20 6 -0.01 -0.02 0.04 0.00 0.00 0.00 0.00 -0.11 -0.02 21 6 0.05 0.03 0.05 0.00 0.00 0.00 0.01 0.07 -0.07 22 1 -0.25 -0.33 0.06 0.01 0.01 0.00 0.17 0.24 -0.08 23 1 -0.10 0.00 -0.15 0.00 0.00 0.00 0.11 0.11 0.01 24 1 0.10 0.34 -0.28 0.00 -0.01 0.00 0.00 -0.10 0.08 25 6 -0.06 -0.05 -0.02 0.00 0.00 0.00 0.02 -0.08 0.02 26 1 0.14 0.07 0.39 -0.01 0.00 0.00 -0.06 0.11 0.32 27 1 0.09 0.07 -0.45 0.00 0.00 0.01 -0.03 0.12 0.06 28 1 0.15 0.10 -0.03 0.00 0.00 -0.01 0.00 0.06 -0.35 29 1 0.08 0.15 -0.29 0.00 -0.01 0.01 -0.01 -0.25 0.05 30 1 0.01 0.07 0.00 -0.01 0.01 0.00 -0.05 0.15 0.05 31 32 33 A A A Frequencies -- 978.0658 993.4673 1018.0081 Red. masses -- 1.4742 1.2455 6.1562 Frc consts -- 0.8309 0.7243 3.7590 IR Inten -- 0.5500 0.1346 0.5507 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.00 2 6 0.00 0.02 0.01 0.00 0.01 0.00 -0.03 -0.01 0.00 3 6 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.13 -0.12 0.36 4 6 0.00 -0.01 0.00 -0.01 0.07 0.03 0.04 0.03 -0.07 5 6 0.00 0.01 0.00 0.01 -0.07 -0.03 -0.36 0.00 -0.05 6 6 0.00 -0.01 0.00 0.00 0.07 0.02 0.02 -0.03 0.08 7 6 0.00 -0.01 0.00 0.00 -0.04 -0.01 0.23 0.12 -0.31 8 1 -0.02 0.02 0.00 -0.02 0.29 0.10 0.15 0.16 -0.37 9 1 0.00 0.05 0.02 0.02 -0.47 -0.17 -0.05 -0.04 0.08 10 1 0.01 -0.07 -0.03 -0.02 0.49 0.17 -0.37 0.00 -0.05 11 1 -0.01 0.04 0.01 0.02 -0.48 -0.16 -0.02 0.03 -0.10 12 1 0.00 0.03 0.01 -0.02 0.30 0.10 0.05 -0.14 0.39 13 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 14 6 0.04 0.04 0.00 0.01 0.01 0.00 0.01 0.00 0.00 15 1 0.22 -0.01 0.09 0.07 -0.01 0.02 0.02 0.00 0.01 16 1 -0.04 -0.06 0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 17 1 -0.05 -0.07 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 18 1 -0.10 -0.06 -0.01 -0.04 -0.03 0.00 -0.01 -0.01 0.00 19 1 -0.10 -0.06 -0.01 -0.02 -0.01 0.00 0.00 0.02 0.00 20 6 -0.03 -0.02 0.09 0.00 0.01 0.00 0.00 0.00 0.00 21 6 -0.03 0.11 0.04 0.00 0.00 0.01 0.00 0.00 0.00 22 1 0.05 -0.29 0.04 -0.02 -0.04 0.01 -0.01 -0.01 0.00 23 1 0.26 0.43 -0.28 0.00 0.01 -0.02 0.00 0.00 0.00 24 1 0.05 -0.17 -0.07 0.00 0.00 -0.01 0.00 0.01 0.00 25 6 0.04 -0.06 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 26 1 -0.12 0.09 0.06 -0.01 0.00 -0.03 -0.01 0.01 0.00 27 1 -0.06 0.12 0.10 0.00 0.00 0.01 -0.01 0.01 0.02 28 1 -0.06 0.03 -0.49 0.00 0.00 0.01 -0.01 0.00 -0.03 29 1 -0.08 -0.10 0.28 -0.01 0.02 0.01 -0.01 0.02 0.02 30 1 -0.01 -0.08 0.00 0.01 -0.03 -0.01 0.06 0.01 0.00 34 35 36 A A A Frequencies -- 1054.7058 1061.0879 1069.7988 Red. masses -- 1.9850 2.3178 2.0184 Frc consts -- 1.3010 1.5375 1.3610 IR Inten -- 0.1441 2.8078 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.02 -0.03 0.00 -0.01 -0.04 -0.09 0.05 2 6 -0.01 0.00 -0.01 0.05 0.00 0.01 -0.03 0.00 0.01 3 6 0.00 -0.01 0.01 0.07 0.02 -0.04 0.00 0.00 -0.02 4 6 0.01 0.00 -0.01 -0.06 -0.07 0.18 0.02 0.00 0.00 5 6 0.01 0.00 0.00 -0.16 0.00 -0.02 -0.03 0.00 0.01 6 6 0.00 -0.01 0.02 0.00 0.07 -0.19 0.00 0.01 -0.02 7 6 0.00 0.00 0.00 0.05 -0.02 0.06 0.02 0.00 0.01 8 1 -0.01 0.00 0.00 0.30 -0.07 0.23 0.13 -0.03 0.09 9 1 0.00 -0.01 0.02 0.35 0.14 -0.32 0.02 0.01 -0.03 10 1 0.01 0.01 -0.01 -0.17 0.00 -0.03 -0.04 -0.03 0.08 11 1 -0.02 0.01 -0.03 0.24 -0.13 0.41 0.10 -0.02 0.07 12 1 -0.03 0.00 0.02 0.36 0.06 -0.14 0.00 0.02 -0.02 13 6 0.18 0.07 0.09 -0.02 0.01 0.01 0.16 0.01 -0.05 14 6 -0.13 0.01 -0.10 0.02 -0.01 -0.01 -0.11 0.05 0.01 15 1 -0.03 0.02 0.10 -0.01 0.01 0.03 0.11 -0.04 -0.08 16 1 -0.07 -0.05 0.06 0.08 0.02 0.04 -0.39 -0.10 -0.17 17 1 -0.47 -0.07 -0.09 -0.05 0.02 0.00 0.05 -0.10 -0.04 18 1 0.33 0.27 -0.08 0.02 0.07 -0.04 0.02 -0.22 0.18 19 1 0.15 -0.17 0.05 -0.03 -0.06 0.00 0.27 0.39 0.00 20 6 -0.01 0.05 -0.05 -0.01 0.01 -0.02 -0.05 -0.07 0.12 21 6 -0.01 -0.01 0.05 0.00 -0.01 0.01 0.06 0.04 -0.05 22 1 -0.09 -0.21 0.06 -0.02 -0.02 0.01 0.02 0.23 -0.05 23 1 -0.01 0.04 -0.08 -0.03 -0.03 0.00 -0.05 -0.08 0.08 24 1 0.02 0.00 -0.07 0.00 0.02 -0.01 0.02 0.19 0.00 25 6 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.03 -0.08 26 1 -0.04 0.02 0.03 -0.02 0.02 0.04 0.01 -0.05 -0.21 27 1 -0.02 0.04 0.11 -0.01 0.03 0.05 0.01 -0.07 -0.09 28 1 -0.02 0.00 -0.05 -0.01 0.00 -0.07 -0.03 -0.05 0.05 29 1 -0.03 0.17 -0.01 -0.03 0.10 0.02 -0.08 -0.04 0.22 30 1 -0.07 -0.53 -0.05 -0.01 -0.09 -0.02 -0.12 0.26 0.09 37 38 39 A A A Frequencies -- 1099.4399 1120.5936 1133.7989 Red. masses -- 1.7280 1.5891 1.8350 Frc consts -- 1.2306 1.1757 1.3898 IR Inten -- 2.0351 4.5408 4.2994 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.04 -0.02 -0.08 -0.02 0.00 0.13 -0.06 2 6 0.01 -0.02 0.08 -0.07 0.04 0.00 -0.07 -0.02 0.00 3 6 -0.08 0.02 -0.06 -0.01 -0.01 -0.01 -0.07 0.01 -0.03 4 6 0.05 0.02 -0.04 0.03 0.00 -0.01 0.06 0.02 -0.03 5 6 0.00 -0.03 0.08 -0.02 0.00 0.00 -0.02 -0.02 0.04 6 6 -0.05 0.02 -0.06 0.02 0.00 0.01 -0.01 0.01 -0.02 7 6 0.09 0.02 -0.04 0.01 -0.01 0.01 0.07 0.00 0.01 8 1 0.26 -0.01 0.08 0.11 0.01 0.10 0.35 -0.08 0.21 9 1 -0.28 -0.02 0.02 0.07 0.01 -0.01 -0.07 0.00 0.00 10 1 -0.06 -0.16 0.44 -0.03 -0.02 0.03 -0.07 -0.13 0.34 11 1 0.20 -0.01 0.06 0.10 -0.01 0.05 0.22 -0.02 0.09 12 1 -0.35 -0.02 0.03 0.03 0.05 0.00 -0.26 -0.05 0.03 13 6 -0.03 0.06 -0.05 -0.02 0.07 0.00 0.03 -0.11 0.07 14 6 0.01 -0.06 0.03 0.01 -0.04 -0.01 -0.01 0.08 -0.04 15 1 -0.23 0.01 -0.10 -0.18 0.03 -0.02 0.32 -0.01 0.13 16 1 0.14 0.11 -0.03 0.17 0.08 0.04 -0.18 -0.15 0.04 17 1 0.17 0.13 0.04 0.00 0.09 0.01 -0.21 -0.17 -0.06 18 1 0.05 0.11 -0.02 0.11 0.20 -0.06 -0.08 -0.18 0.04 19 1 0.11 0.18 -0.04 0.08 0.03 -0.02 -0.10 -0.19 0.06 20 6 -0.03 0.03 -0.03 0.11 -0.06 0.04 0.06 0.01 -0.03 21 6 0.00 -0.01 0.02 -0.05 0.05 0.01 -0.03 -0.01 0.00 22 1 -0.05 -0.08 0.02 0.12 -0.09 0.01 0.05 -0.01 0.00 23 1 -0.02 0.01 -0.04 0.20 0.27 -0.10 0.04 0.03 0.00 24 1 0.01 0.02 -0.03 0.00 -0.23 0.02 -0.02 -0.13 0.04 25 6 0.03 -0.01 0.01 -0.06 0.06 -0.02 -0.02 -0.01 0.02 26 1 -0.05 0.03 0.01 0.14 -0.10 -0.14 0.04 0.00 0.09 27 1 -0.03 0.04 0.14 0.06 -0.15 -0.26 0.02 0.01 -0.07 28 1 -0.04 -0.01 -0.10 0.07 0.00 0.38 0.04 0.03 0.02 29 1 -0.06 0.17 0.03 0.19 -0.42 -0.12 0.11 -0.14 -0.14 30 1 0.28 -0.13 0.00 -0.20 -0.03 0.00 -0.13 0.15 -0.04 40 41 42 A A A Frequencies -- 1176.2514 1192.8077 1213.2951 Red. masses -- 2.0936 1.0961 1.9592 Frc consts -- 1.7066 0.9188 1.6993 IR Inten -- 1.4971 0.0791 1.8159 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.12 0.00 0.00 0.00 -0.03 -0.07 -0.01 2 6 0.13 0.01 0.00 0.00 0.00 -0.01 0.07 0.02 0.01 3 6 -0.02 -0.01 0.02 0.01 0.00 -0.01 0.02 -0.01 0.00 4 6 -0.03 0.00 0.01 -0.04 0.01 -0.03 -0.02 0.00 0.01 5 6 0.01 -0.01 0.02 -0.01 -0.02 0.06 0.01 0.00 0.00 6 6 -0.04 0.01 -0.03 0.04 0.01 -0.01 -0.03 0.00 -0.01 7 6 0.04 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 0.06 0.00 0.01 -0.12 0.03 -0.09 0.05 0.00 0.03 9 1 -0.19 -0.02 0.02 0.45 0.08 -0.15 -0.18 -0.02 0.04 10 1 -0.01 -0.06 0.16 -0.10 -0.22 0.61 0.00 0.00 -0.01 11 1 -0.15 0.02 -0.08 -0.41 0.09 -0.30 -0.14 0.02 -0.08 12 1 -0.26 -0.06 0.11 0.18 0.03 -0.07 -0.02 0.01 0.03 13 6 -0.05 0.03 0.10 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.03 -0.03 -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.08 0.04 0.11 0.00 0.00 -0.01 0.02 -0.01 -0.02 16 1 0.23 0.02 0.14 -0.01 0.00 -0.01 0.00 0.01 -0.01 17 1 -0.22 0.05 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 18 1 -0.06 0.17 -0.16 0.01 0.00 0.01 0.00 -0.02 0.01 19 1 -0.04 -0.33 0.04 0.00 0.01 0.00 0.05 0.07 -0.01 20 6 -0.07 -0.07 0.13 0.00 0.00 0.00 0.11 0.15 0.08 21 6 0.08 0.01 -0.04 0.00 0.00 0.00 -0.08 -0.06 -0.08 22 1 -0.03 0.20 -0.04 0.00 -0.01 0.00 0.19 0.25 -0.08 23 1 -0.08 -0.14 0.07 0.01 0.01 0.00 0.07 -0.06 0.21 24 1 0.03 0.27 -0.03 0.00 -0.01 0.00 -0.14 -0.29 0.28 25 6 -0.03 0.04 -0.06 0.00 0.00 0.00 -0.07 -0.09 -0.03 26 1 0.03 -0.06 -0.17 0.00 0.00 0.01 0.07 0.06 0.37 27 1 0.02 -0.08 -0.15 0.00 0.00 0.00 0.03 0.15 -0.35 28 1 -0.01 -0.02 0.10 0.00 0.00 0.00 0.15 0.13 -0.17 29 1 -0.14 -0.04 0.35 0.01 0.00 -0.01 0.08 0.29 0.11 30 1 -0.19 -0.04 -0.10 -0.01 0.00 0.00 -0.18 -0.05 0.01 43 44 45 A A A Frequencies -- 1220.0632 1232.6070 1295.8257 Red. masses -- 1.1559 2.3838 1.6983 Frc consts -- 1.0138 2.1339 1.6802 IR Inten -- 0.4037 1.8241 1.2810 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.15 0.02 0.02 0.10 -0.05 0.03 2 6 0.01 0.00 0.00 0.24 0.02 0.00 -0.02 0.06 -0.12 3 6 -0.05 -0.01 0.02 0.01 -0.01 0.03 -0.04 -0.02 0.04 4 6 0.04 -0.01 0.03 -0.05 -0.02 0.05 0.04 -0.01 0.03 5 6 0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 -0.03 6 6 0.05 0.01 -0.02 -0.06 0.01 -0.05 -0.04 -0.01 0.03 7 6 -0.05 0.01 -0.03 0.04 0.00 0.02 0.02 -0.02 0.04 8 1 -0.39 0.09 -0.29 -0.15 0.03 -0.13 0.20 -0.05 0.19 9 1 0.47 0.08 -0.16 -0.19 -0.01 -0.01 0.15 0.02 -0.03 10 1 0.01 -0.01 0.03 0.01 -0.01 0.02 -0.01 -0.01 0.04 11 1 0.36 -0.07 0.27 -0.19 0.01 -0.06 -0.09 0.02 -0.07 12 1 -0.47 -0.09 0.17 -0.36 -0.09 0.17 -0.16 -0.02 0.09 13 6 0.01 0.01 0.00 0.03 -0.03 -0.06 0.00 0.06 -0.01 14 6 0.00 0.00 0.01 -0.02 0.04 0.04 0.01 -0.04 -0.01 15 1 -0.02 0.00 -0.01 0.10 -0.02 -0.06 -0.13 0.01 -0.01 16 1 0.00 0.01 -0.01 -0.17 -0.03 -0.08 0.13 0.05 0.02 17 1 0.02 0.01 0.01 0.13 -0.06 0.00 -0.02 0.08 0.01 18 1 0.00 0.00 0.00 0.13 -0.04 0.09 -0.29 -0.16 -0.03 19 1 -0.04 -0.03 -0.01 -0.09 0.14 -0.03 0.04 0.04 -0.02 20 6 0.01 0.02 0.02 0.04 -0.07 -0.10 -0.07 0.06 -0.01 21 6 0.00 -0.01 -0.01 -0.03 0.03 0.05 0.02 -0.01 0.00 22 1 0.02 0.05 -0.01 0.00 -0.19 0.04 -0.06 0.02 0.00 23 1 0.00 -0.02 0.03 0.06 0.16 -0.13 -0.04 -0.05 0.00 24 1 -0.02 -0.01 0.04 0.03 -0.11 -0.09 0.00 0.05 0.00 25 6 -0.01 -0.01 -0.01 0.02 0.03 0.03 0.06 -0.03 0.01 26 1 0.01 0.01 0.04 0.01 -0.02 -0.07 -0.11 0.06 0.02 27 1 0.00 0.02 -0.06 -0.01 -0.06 0.13 -0.03 0.08 0.19 28 1 0.02 0.02 -0.01 -0.02 -0.03 0.13 -0.05 -0.03 -0.15 29 1 0.00 0.03 0.04 0.07 -0.01 -0.22 0.06 -0.11 -0.35 30 1 -0.03 -0.04 -0.01 -0.51 0.03 0.05 -0.61 0.13 0.12 46 47 48 A A A Frequencies -- 1303.3732 1357.9423 1361.0271 Red. masses -- 1.3198 1.6911 1.7407 Frc consts -- 1.3209 1.8373 1.8998 IR Inten -- 1.0822 1.9178 1.2481 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.01 0.02 -0.07 -0.06 -0.02 0.07 0.02 2 6 -0.03 0.01 -0.05 -0.01 -0.02 0.10 0.00 -0.03 0.08 3 6 -0.02 0.00 0.01 0.07 0.01 -0.03 0.11 0.02 -0.03 4 6 0.02 0.00 0.01 -0.07 0.01 -0.05 -0.07 0.01 -0.05 5 6 0.00 0.01 -0.02 -0.01 -0.02 0.06 -0.02 -0.04 0.10 6 6 -0.01 -0.01 0.01 0.07 0.02 -0.03 0.08 0.02 -0.03 7 6 0.02 -0.01 0.02 -0.04 0.01 -0.04 -0.08 0.02 -0.06 8 1 0.12 -0.02 0.10 -0.03 0.02 -0.02 0.14 -0.03 0.11 9 1 0.01 0.00 0.01 -0.16 -0.03 0.04 -0.02 0.00 0.00 10 1 -0.01 -0.01 0.04 0.00 0.01 -0.03 0.02 0.05 -0.16 11 1 -0.02 0.01 -0.02 0.10 -0.02 0.07 -0.02 0.00 0.00 12 1 0.01 -0.01 0.00 0.01 0.01 0.00 -0.19 -0.04 0.07 13 6 0.03 0.00 -0.08 0.00 0.00 0.01 0.03 0.02 -0.03 14 6 -0.02 0.01 0.09 -0.01 0.02 0.03 0.02 -0.02 -0.01 15 1 -0.03 -0.04 -0.16 0.03 -0.01 -0.04 -0.12 0.03 -0.01 16 1 -0.18 0.04 -0.17 -0.09 0.00 -0.04 0.04 -0.01 -0.01 17 1 0.26 -0.01 0.05 0.09 -0.03 0.01 -0.10 0.03 0.00 18 1 0.29 0.09 0.10 0.37 0.26 0.03 -0.41 -0.32 -0.01 19 1 -0.54 -0.19 -0.07 -0.26 -0.24 -0.01 0.11 0.17 -0.01 20 6 -0.01 0.01 0.02 -0.05 0.04 0.07 0.00 0.04 -0.01 21 6 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.01 22 1 -0.03 0.01 0.00 -0.02 0.11 -0.02 -0.07 -0.06 0.01 23 1 -0.03 -0.05 0.03 0.02 -0.01 0.01 -0.06 -0.07 0.02 24 1 0.01 0.07 0.00 -0.03 0.06 0.04 0.02 0.04 0.00 25 6 -0.02 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.01 26 1 0.03 -0.02 -0.01 -0.10 0.03 -0.05 0.00 -0.01 0.01 27 1 0.01 -0.01 -0.08 -0.01 0.06 0.12 0.01 0.02 -0.05 28 1 0.02 0.03 0.00 -0.04 -0.03 -0.13 0.02 0.02 -0.02 29 1 -0.04 -0.14 0.19 0.14 -0.13 -0.51 0.01 -0.40 0.12 30 1 -0.11 -0.51 -0.04 -0.25 0.34 0.00 -0.27 -0.47 0.00 49 50 51 A A A Frequencies -- 1371.0155 1375.1735 1397.8849 Red. masses -- 1.3148 1.3916 1.3540 Frc consts -- 1.4561 1.5505 1.5588 IR Inten -- 1.3891 8.8867 2.3556 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 -0.03 -0.03 0.00 -0.02 0.06 0.00 2 6 0.00 -0.02 0.06 0.02 0.01 -0.01 0.01 0.00 -0.01 3 6 -0.07 -0.01 0.01 -0.02 0.00 0.01 -0.02 0.00 0.00 4 6 0.00 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 0.01 5 6 0.01 0.02 -0.06 0.01 0.01 -0.03 0.00 0.01 -0.02 6 6 0.00 0.01 -0.01 -0.03 0.00 0.00 -0.02 0.00 0.01 7 6 0.07 -0.01 0.03 0.03 -0.01 0.02 0.01 0.00 0.01 8 1 -0.38 0.09 -0.30 -0.10 0.02 -0.08 -0.04 0.01 -0.03 9 1 -0.28 -0.05 0.08 -0.02 0.00 0.00 0.01 0.01 -0.01 10 1 -0.04 -0.09 0.25 -0.01 -0.02 0.05 0.00 -0.01 0.02 11 1 0.22 -0.04 0.15 -0.01 0.00 0.00 -0.01 0.00 -0.01 12 1 0.43 0.08 -0.16 0.04 0.01 -0.01 0.02 -0.01 -0.01 13 6 0.06 0.04 0.00 -0.07 -0.06 0.00 -0.04 -0.04 -0.01 14 6 0.01 -0.03 0.00 0.01 0.04 -0.01 0.01 0.01 -0.01 15 1 -0.12 0.01 -0.03 0.05 0.04 0.06 0.06 0.00 0.01 16 1 0.02 0.01 -0.04 -0.05 -0.08 0.06 0.02 -0.02 0.04 17 1 -0.06 0.05 0.01 0.00 -0.07 -0.03 -0.03 -0.05 -0.02 18 1 -0.33 -0.23 -0.02 0.30 0.21 0.00 0.04 0.01 0.00 19 1 -0.14 -0.09 -0.01 0.29 0.22 0.02 0.26 0.24 0.01 20 6 0.00 0.02 0.01 -0.02 0.11 -0.02 -0.03 -0.03 0.13 21 6 0.01 0.00 0.00 0.06 -0.01 0.01 -0.02 -0.01 -0.03 22 1 -0.02 -0.02 0.00 -0.14 -0.05 0.02 0.06 0.11 -0.03 23 1 -0.02 -0.03 0.02 -0.11 -0.13 0.02 0.10 0.05 0.06 24 1 0.00 0.00 0.01 0.03 0.10 0.01 -0.05 0.05 0.06 25 6 0.00 0.00 0.00 0.00 -0.03 -0.01 0.04 0.02 0.02 26 1 -0.02 0.01 0.00 -0.05 0.05 0.10 -0.07 -0.05 -0.23 27 1 0.00 0.02 0.01 -0.02 0.10 0.01 0.07 -0.03 -0.07 28 1 0.01 0.00 0.00 0.05 0.02 0.00 -0.10 -0.01 -0.19 29 1 0.04 -0.17 -0.07 0.01 -0.73 0.15 0.18 0.06 -0.56 30 1 -0.16 -0.08 -0.01 0.07 0.01 -0.01 0.16 -0.54 -0.06 52 53 54 A A A Frequencies -- 1419.2403 1430.0509 1442.2992 Red. masses -- 1.4161 1.2816 1.2437 Frc consts -- 1.6805 1.5442 1.5243 IR Inten -- 2.9498 7.7278 0.8612 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.04 0.01 0.02 -0.01 0.01 0.02 0.00 0.00 2 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 4 6 -0.04 0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 0.00 -0.05 -0.02 0.00 -0.01 0.00 0.00 0.00 9 1 -0.14 -0.03 0.06 -0.04 -0.01 0.02 0.01 0.00 0.00 10 1 -0.02 -0.06 0.15 -0.01 -0.01 0.04 0.00 0.00 0.00 11 1 0.17 -0.03 0.12 0.04 -0.01 0.03 0.01 0.00 0.00 12 1 0.16 0.02 -0.04 0.04 0.01 -0.01 0.02 0.00 -0.01 13 6 -0.08 -0.05 -0.02 -0.01 0.00 -0.01 -0.03 -0.01 0.00 14 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.13 0.02 0.04 15 1 0.16 -0.04 0.03 0.01 0.00 0.02 -0.46 0.15 -0.25 16 1 0.09 0.03 0.10 0.00 0.00 0.01 -0.39 -0.23 -0.26 17 1 0.10 -0.05 -0.03 0.01 0.01 0.00 -0.53 -0.16 0.06 18 1 0.21 0.15 0.01 0.03 0.00 0.04 0.06 0.07 -0.03 19 1 0.30 0.26 0.00 0.07 0.02 -0.01 0.05 0.07 0.00 20 6 0.00 -0.04 -0.02 0.01 0.02 -0.05 0.00 -0.01 0.00 21 6 -0.01 0.01 0.00 -0.03 -0.09 0.06 -0.01 -0.02 0.01 22 1 0.02 -0.03 0.00 0.14 0.37 0.03 0.05 0.08 0.00 23 1 -0.01 0.00 0.01 0.21 0.23 -0.28 0.07 0.06 -0.04 24 1 0.00 -0.04 -0.01 0.00 0.34 -0.27 -0.01 0.07 -0.05 25 6 -0.01 0.00 -0.04 -0.01 0.00 0.09 0.00 0.00 -0.03 26 1 0.04 0.06 0.13 -0.04 -0.17 -0.28 0.01 0.05 0.09 27 1 -0.06 -0.02 0.12 0.15 0.01 -0.35 -0.04 0.01 0.09 28 1 0.03 -0.04 0.17 -0.05 0.12 -0.32 0.03 -0.03 0.11 29 1 -0.10 0.32 0.17 -0.06 -0.01 0.19 -0.01 0.11 0.00 30 1 -0.53 -0.19 0.07 -0.14 0.07 0.03 -0.04 -0.01 0.01 55 56 57 A A A Frequencies -- 1449.9567 1500.4352 1517.3521 Red. masses -- 1.2446 2.1134 1.0554 Frc consts -- 1.5416 2.8033 1.4316 IR Inten -- 7.2898 6.0484 0.5183 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.04 0.02 -0.03 -0.01 0.01 0.00 2 6 0.00 0.00 0.00 -0.03 -0.05 0.15 0.00 0.00 0.00 3 6 0.00 0.00 0.01 -0.08 0.02 -0.06 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.14 0.00 0.02 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 -0.02 -0.04 0.11 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.13 0.00 -0.03 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.10 0.02 -0.03 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.12 0.07 -0.21 0.00 -0.01 0.00 9 1 -0.03 -0.01 0.01 0.30 0.09 -0.19 0.00 0.00 0.00 10 1 -0.01 -0.01 0.04 0.08 0.20 -0.54 0.00 0.00 0.01 11 1 0.04 -0.01 0.03 -0.24 0.09 -0.29 0.00 0.00 0.00 12 1 0.02 0.00 0.00 0.17 0.07 -0.16 0.00 0.00 0.00 13 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.03 -0.02 14 6 0.03 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 15 1 -0.08 0.03 -0.05 0.03 -0.02 -0.04 0.07 -0.02 0.02 16 1 -0.09 -0.04 -0.07 0.03 0.02 0.02 -0.02 0.07 -0.13 17 1 -0.13 -0.03 0.01 0.00 -0.05 -0.01 -0.09 0.12 0.03 18 1 0.08 0.05 0.04 0.03 0.01 0.02 0.09 -0.14 0.40 19 1 0.07 -0.02 -0.01 0.04 0.00 0.00 0.28 -0.31 -0.07 20 6 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.01 21 6 0.03 0.08 -0.03 0.00 0.01 0.00 0.03 -0.01 0.00 22 1 -0.13 -0.36 -0.01 0.03 0.01 0.00 -0.29 0.16 0.01 23 1 -0.25 -0.21 0.19 -0.06 -0.03 -0.01 -0.06 0.05 -0.25 24 1 0.03 -0.35 0.18 0.03 -0.05 -0.05 -0.02 -0.10 0.17 25 6 0.00 0.01 0.10 0.00 0.00 0.01 -0.03 0.00 -0.01 26 1 -0.05 -0.17 -0.32 -0.02 -0.02 -0.05 0.32 -0.19 -0.06 27 1 0.17 -0.04 -0.36 0.00 0.05 -0.02 -0.11 0.00 0.24 28 1 -0.11 0.09 -0.36 0.03 0.03 0.00 0.28 0.24 -0.09 29 1 -0.04 0.09 0.07 -0.02 0.04 0.03 0.01 0.01 -0.05 30 1 -0.10 0.10 0.02 -0.34 -0.03 0.01 0.01 -0.03 0.00 58 59 60 A A A Frequencies -- 1521.4479 1527.9118 1529.4285 Red. masses -- 1.0495 1.0538 1.0522 Frc consts -- 1.4314 1.4495 1.4501 IR Inten -- 2.9356 2.6618 3.0973 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 9 1 -0.02 0.00 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 10 1 0.00 0.00 0.01 0.01 0.01 -0.04 0.00 0.00 -0.01 11 1 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.02 0.00 0.01 0.03 0.00 -0.02 0.00 0.00 0.00 13 6 -0.02 0.01 -0.02 -0.01 -0.01 -0.01 0.02 -0.03 0.01 14 6 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 -0.03 15 1 0.08 0.00 0.20 0.00 0.06 0.34 -0.08 0.11 0.47 16 1 -0.09 0.05 -0.21 -0.17 -0.06 -0.16 -0.23 -0.19 -0.09 17 1 -0.07 0.31 0.06 0.00 0.37 0.05 0.10 0.42 0.05 18 1 0.09 -0.08 0.28 0.05 -0.02 0.07 -0.01 0.10 -0.25 19 1 0.19 -0.22 -0.05 0.04 -0.05 -0.02 -0.18 0.24 0.04 20 6 -0.01 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 21 6 -0.03 0.02 0.01 0.00 -0.02 -0.03 0.02 0.01 0.02 22 1 0.43 -0.12 -0.01 -0.15 -0.23 -0.01 -0.11 0.24 0.01 23 1 -0.06 -0.11 0.24 0.36 0.14 0.24 -0.23 -0.04 -0.30 24 1 0.09 0.00 -0.35 -0.16 0.34 0.31 0.07 -0.26 -0.04 25 6 0.01 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 26 1 -0.24 0.06 -0.08 0.07 0.05 0.13 -0.02 -0.02 -0.04 27 1 -0.02 0.31 -0.05 0.05 -0.26 -0.02 -0.01 0.07 0.00 28 1 0.09 -0.02 0.17 -0.19 -0.09 -0.07 0.05 0.02 0.02 29 1 0.00 -0.02 -0.01 -0.02 0.00 0.04 0.02 0.06 -0.04 30 1 0.02 -0.03 -0.01 -0.06 0.02 0.01 -0.01 -0.03 0.00 61 62 63 A A A Frequencies -- 1536.8011 1542.2024 1545.1864 Red. masses -- 1.0471 1.0741 1.2244 Frc consts -- 1.4570 1.5052 1.7225 IR Inten -- 3.9473 5.6119 12.5846 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 -0.01 -0.01 -0.01 2 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.01 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.03 4 6 -0.01 0.00 -0.01 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 0.04 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.05 -0.01 0.03 7 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.04 8 1 0.03 0.00 0.02 -0.06 0.02 -0.03 0.15 -0.01 0.08 9 1 0.02 0.00 0.00 -0.06 -0.01 0.01 0.18 0.02 -0.04 10 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 11 1 0.02 0.00 0.01 -0.05 0.01 -0.03 0.15 -0.02 0.09 12 1 0.02 0.00 0.00 -0.05 0.00 0.01 0.17 0.03 -0.04 13 6 0.01 0.01 -0.01 -0.01 0.03 -0.02 0.00 -0.02 0.02 14 6 0.01 0.02 -0.03 0.00 0.01 -0.02 0.00 -0.02 0.02 15 1 -0.30 0.16 0.18 -0.15 0.08 0.09 0.18 -0.09 -0.06 16 1 -0.10 -0.36 0.36 -0.06 -0.18 0.17 0.03 0.20 -0.24 17 1 0.29 -0.14 -0.07 0.14 -0.07 -0.03 -0.17 0.14 0.05 18 1 -0.01 -0.01 0.00 0.05 -0.09 0.25 -0.01 0.07 -0.16 19 1 -0.05 0.00 -0.01 0.15 -0.22 -0.06 -0.08 0.15 0.04 20 6 -0.02 0.00 0.00 0.00 0.02 0.01 -0.02 0.03 0.01 21 6 -0.02 0.01 -0.01 -0.01 0.00 0.02 -0.01 0.01 0.01 22 1 0.20 -0.17 -0.01 0.15 0.13 0.01 0.29 -0.03 0.00 23 1 0.08 -0.02 0.24 -0.19 -0.09 -0.10 -0.10 -0.11 0.12 24 1 -0.01 0.12 -0.09 0.09 -0.17 -0.22 0.08 -0.03 -0.28 25 6 -0.03 -0.01 0.00 0.01 0.04 -0.01 -0.02 0.02 0.00 26 1 0.26 -0.19 -0.12 0.11 0.12 0.28 0.38 -0.12 0.09 27 1 -0.10 0.07 0.18 0.08 -0.48 -0.04 -0.03 -0.34 0.17 28 1 0.27 0.24 -0.10 -0.36 -0.20 -0.12 -0.01 0.10 -0.23 29 1 -0.01 0.02 -0.03 0.02 -0.02 -0.01 0.00 -0.09 -0.04 30 1 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 0.02 0.00 64 65 66 A A A Frequencies -- 1546.1550 1640.3060 1663.0623 Red. masses -- 1.6424 5.2824 5.5352 Frc consts -- 2.3133 8.3740 9.0199 IR Inten -- 2.6367 1.6333 4.4509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.02 -0.01 0.03 0.03 0.00 0.01 2 6 0.10 0.00 0.02 0.03 0.09 -0.26 -0.20 0.00 -0.03 3 6 -0.07 -0.02 0.06 -0.12 -0.06 0.15 0.30 0.03 -0.03 4 6 -0.06 0.03 -0.08 -0.04 0.07 -0.20 -0.26 0.02 -0.11 5 6 0.07 0.00 0.02 -0.05 -0.12 0.34 0.14 0.00 0.02 6 6 -0.09 -0.03 0.06 0.09 0.07 -0.18 -0.29 -0.03 0.03 7 6 -0.04 0.02 -0.07 0.08 -0.06 0.18 0.27 -0.03 0.11 8 1 0.30 -0.05 0.17 -0.31 0.01 -0.09 -0.26 0.09 -0.29 9 1 0.33 0.05 -0.08 -0.23 0.02 -0.09 0.29 0.08 -0.18 10 1 0.09 0.00 0.00 0.08 0.17 -0.47 0.16 0.00 0.04 11 1 0.29 -0.04 0.17 0.24 0.02 -0.01 0.22 -0.08 0.26 12 1 0.33 0.04 -0.07 0.29 0.01 0.01 -0.33 -0.08 0.20 13 6 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.13 0.07 0.06 -0.01 0.00 -0.02 -0.01 0.00 0.00 16 1 -0.03 -0.15 0.17 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.13 -0.09 -0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.02 -0.07 0.18 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.07 -0.17 -0.04 0.03 0.02 0.00 0.00 0.00 0.00 20 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.17 0.09 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 1 -0.02 0.04 -0.15 -0.01 0.00 -0.01 0.01 0.01 0.00 24 1 -0.01 -0.06 0.11 0.00 -0.01 -0.01 0.00 0.01 0.01 25 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.30 0.15 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 27 1 0.05 0.15 -0.15 0.00 0.00 0.01 0.00 0.00 0.00 28 1 -0.11 -0.15 0.16 0.01 0.01 -0.01 0.01 0.00 0.01 29 1 0.01 0.02 0.01 0.00 0.00 -0.01 -0.01 0.04 0.02 30 1 -0.03 -0.02 0.00 0.23 0.00 0.00 0.00 -0.01 0.00 67 68 69 A A A Frequencies -- 3004.6641 3031.5593 3041.5106 Red. masses -- 1.0832 1.0801 1.0362 Frc consts -- 5.7615 5.8485 5.6475 IR Inten -- 16.6920 21.2371 28.1991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.00 -0.01 0.00 0.02 0.08 -0.02 -0.02 -0.06 0.01 16 1 0.00 0.01 0.00 0.10 -0.11 -0.08 -0.04 0.04 0.03 17 1 0.00 0.01 -0.03 0.01 -0.02 0.12 -0.01 0.01 -0.07 18 1 0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.03 0.04 0.02 19 1 -0.01 0.01 -0.11 0.00 0.00 0.03 0.00 0.01 -0.07 20 6 0.01 0.00 0.00 0.07 0.01 0.02 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.04 -0.02 22 1 0.00 0.00 -0.04 0.00 0.01 0.14 0.02 0.02 0.57 23 1 -0.01 0.01 0.01 0.07 -0.10 -0.05 0.29 -0.40 -0.17 24 1 0.02 0.00 0.01 0.01 0.00 0.00 -0.44 -0.06 -0.13 25 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 26 1 -0.01 -0.01 0.00 0.02 0.05 -0.02 -0.09 -0.19 0.09 27 1 0.02 0.00 0.01 0.06 0.01 0.02 0.18 0.02 0.07 28 1 -0.01 0.01 0.00 0.04 -0.06 -0.02 -0.14 0.19 0.07 29 1 -0.15 -0.02 -0.05 -0.89 -0.08 -0.28 0.09 0.01 0.03 30 1 0.10 -0.08 0.97 -0.01 0.01 -0.13 0.00 0.00 0.04 70 71 72 A A A Frequencies -- 3045.3587 3046.0370 3049.6031 Red. masses -- 1.0431 1.0494 1.0452 Frc consts -- 5.6999 5.7365 5.7272 IR Inten -- 24.2133 48.7974 9.1438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.02 0.01 0.03 -0.04 0.01 -0.02 0.03 -0.01 14 6 -0.03 0.00 -0.02 0.02 0.01 0.02 0.00 -0.01 0.00 15 1 0.12 0.35 -0.08 -0.11 -0.33 0.07 0.01 0.03 -0.01 16 1 0.23 -0.25 -0.19 -0.13 0.15 0.11 -0.04 0.04 0.03 17 1 0.04 -0.09 0.57 -0.03 0.06 -0.36 0.00 0.01 -0.05 18 1 -0.17 0.23 0.13 -0.30 0.40 0.24 0.26 -0.35 -0.20 19 1 -0.01 0.03 -0.32 -0.01 0.04 -0.37 0.01 -0.03 0.31 20 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 21 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 -0.01 0.01 22 1 0.00 0.00 -0.08 -0.01 0.00 -0.16 -0.01 0.00 -0.18 23 1 -0.04 0.05 0.02 -0.08 0.11 0.05 -0.08 0.11 0.04 24 1 0.04 0.01 0.01 0.15 0.02 0.04 0.13 0.02 0.04 25 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.04 26 1 -0.09 -0.19 0.09 -0.09 -0.19 0.09 -0.17 -0.36 0.17 27 1 0.17 0.02 0.06 0.19 0.03 0.07 0.40 0.05 0.14 28 1 -0.13 0.18 0.06 -0.11 0.16 0.06 -0.26 0.37 0.13 29 1 0.12 0.01 0.04 -0.15 -0.01 -0.05 -0.08 -0.01 -0.03 30 1 0.00 0.00 0.00 -0.01 0.01 -0.08 0.00 0.00 -0.03 73 74 75 A A A Frequencies -- 3077.6138 3102.9662 3107.4584 Red. masses -- 1.1002 1.1021 1.1012 Frc consts -- 6.1395 6.2521 6.2650 IR Inten -- 18.4308 17.5215 43.5420 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.01 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 13 6 0.02 -0.03 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 14 6 -0.01 0.00 0.03 0.00 -0.01 0.01 -0.01 -0.02 0.03 15 1 0.03 0.11 -0.01 0.03 0.08 -0.01 0.10 0.29 -0.05 16 1 0.16 -0.17 -0.12 0.03 -0.03 -0.02 0.05 -0.06 -0.04 17 1 -0.01 0.03 -0.18 -0.01 0.01 -0.09 -0.03 0.04 -0.29 18 1 -0.30 0.40 0.21 0.00 0.00 0.00 0.01 -0.01 -0.01 19 1 0.04 -0.10 0.73 0.00 0.00 0.02 0.00 0.01 -0.06 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 -0.04 -0.07 0.00 0.02 0.03 22 1 0.00 0.00 -0.02 0.03 0.01 0.64 -0.01 -0.01 -0.27 23 1 0.01 -0.02 -0.01 -0.38 0.52 0.20 0.12 -0.17 -0.06 24 1 -0.02 0.00 0.00 0.04 0.00 -0.01 -0.13 -0.02 -0.03 25 6 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 0.07 -0.01 26 1 0.02 0.03 -0.02 -0.08 -0.16 0.08 -0.20 -0.41 0.21 27 1 0.04 0.00 0.02 0.09 0.02 0.04 0.14 0.04 0.05 28 1 -0.05 0.07 0.03 0.14 -0.19 -0.07 0.35 -0.48 -0.19 29 1 0.05 0.00 0.02 0.02 0.00 0.01 0.02 0.00 0.01 30 1 0.01 -0.01 0.11 0.00 0.00 0.02 0.00 0.00 -0.02 76 77 78 A A A Frequencies -- 3108.9165 3116.6230 3118.0275 Red. masses -- 1.1011 1.1020 1.1019 Frc consts -- 6.2702 6.3066 6.3115 IR Inten -- 44.6587 22.4230 44.2334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 -0.01 0.02 -0.01 0.00 0.01 0.01 0.01 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 14 6 -0.02 -0.05 0.06 0.00 0.01 0.00 0.02 -0.06 -0.04 15 1 0.20 0.59 -0.11 -0.03 -0.10 0.02 0.13 0.36 -0.09 16 1 0.06 -0.07 -0.03 0.06 -0.06 -0.04 -0.44 0.46 0.34 17 1 -0.05 0.08 -0.54 0.00 0.00 0.03 0.02 -0.05 0.21 18 1 0.04 -0.05 -0.03 0.00 0.00 0.00 -0.10 0.13 0.07 19 1 -0.01 0.03 -0.24 0.00 -0.01 0.05 0.01 -0.01 0.11 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 -0.01 -0.07 0.01 -0.03 -0.03 0.00 -0.01 22 1 0.00 0.00 0.07 -0.01 0.01 0.25 0.00 0.00 0.11 23 1 0.00 0.00 0.00 0.16 -0.24 -0.10 0.07 -0.11 -0.05 24 1 0.10 0.02 0.03 0.64 0.11 0.19 0.29 0.05 0.08 25 6 0.02 -0.03 0.00 0.05 0.03 0.00 -0.03 0.00 0.00 26 1 0.09 0.18 -0.09 -0.15 -0.33 0.17 0.05 0.11 -0.05 27 1 -0.16 -0.03 -0.06 -0.41 -0.05 -0.16 0.26 0.03 0.10 28 1 -0.19 0.27 0.10 0.00 0.02 0.00 0.06 -0.10 -0.04 29 1 -0.01 0.00 0.00 0.04 0.00 0.01 0.02 0.00 0.01 30 1 0.00 0.01 -0.04 0.00 0.00 0.02 0.00 0.00 0.02 79 80 81 A A A Frequencies -- 3121.6949 3173.6603 3181.1133 Red. masses -- 1.1012 1.0854 1.0868 Frc consts -- 6.3227 6.4412 6.4798 IR Inten -- 65.0999 7.3977 0.1596 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 -0.02 0.02 -0.06 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 -0.03 -0.01 0.03 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 -0.05 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.02 8 1 -0.01 -0.01 0.01 0.05 0.02 -0.06 0.18 0.09 -0.21 9 1 0.00 0.00 0.00 0.09 -0.07 0.22 0.26 -0.21 0.63 10 1 0.00 0.00 0.00 -0.30 0.00 -0.05 -0.44 0.00 -0.07 11 1 0.00 0.00 0.00 0.33 0.16 -0.40 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.27 -0.21 0.65 -0.16 0.13 -0.40 13 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.16 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.24 0.25 0.18 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 -0.03 0.13 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 -0.01 0.10 0.00 0.00 0.00 0.00 0.00 -0.02 20 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.04 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.01 23 1 -0.11 0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.38 -0.07 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.14 -0.31 0.15 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.55 -0.07 -0.22 0.00 0.00 0.00 -0.01 0.00 0.00 28 1 -0.08 0.14 0.05 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.15 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 82 83 84 A A A Frequencies -- 3191.3572 3202.4600 3209.8940 Red. masses -- 1.0914 1.0933 1.0964 Frc consts -- 6.5492 6.6065 6.6557 IR Inten -- 27.7143 42.6452 12.6426 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 -0.02 0.01 -0.03 0.01 0.00 0.01 0.00 0.00 0.01 4 6 0.03 0.01 -0.04 -0.03 -0.01 0.03 -0.02 -0.01 0.02 5 6 -0.04 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 -0.01 6 6 -0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.01 -0.04 7 6 -0.01 -0.01 0.02 -0.03 -0.02 0.04 0.04 0.02 -0.04 8 1 0.17 0.09 -0.21 0.39 0.20 -0.47 -0.39 -0.20 0.47 9 1 0.15 -0.13 0.38 -0.02 0.01 -0.04 0.18 -0.15 0.43 10 1 0.42 0.00 0.06 0.53 0.00 0.09 0.48 0.00 0.07 11 1 -0.37 -0.17 0.44 0.31 0.15 -0.37 0.18 0.09 -0.22 12 1 0.16 -0.13 0.39 -0.07 0.05 -0.17 -0.04 0.03 -0.10 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.01 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.01 28 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Molecular mass: 162.14085 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1295.105575 2966.116883 3251.593647 X 0.999960 0.008894 -0.000178 Y -0.008896 0.999916 -0.009479 Z 0.000094 0.009480 0.999955 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06688 0.02920 0.02664 Rotational constants (GHZ): 1.39351 0.60845 0.55503 Zero-point vibrational energy 713062.8 (Joules/Mol) 170.42611 (Kcal/Mol) Warning -- explicit consideration of 17 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 62.96 96.54 135.53 145.60 239.60 (Kelvin) 307.87 357.76 372.83 388.75 403.81 436.68 477.25 547.51 604.59 649.49 728.40 797.71 913.00 932.69 1033.10 1034.43 1117.74 1192.51 1227.83 1238.95 1309.66 1330.34 1353.97 1391.88 1394.63 1407.22 1429.38 1464.68 1517.48 1526.67 1539.20 1581.85 1612.28 1631.28 1692.36 1716.18 1745.66 1755.40 1773.44 1864.40 1875.26 1953.77 1958.21 1972.58 1978.57 2011.24 2041.97 2057.52 2075.14 2086.16 2158.79 2183.13 2189.02 2198.32 2200.50 2211.11 2218.88 2223.18 2224.57 2360.03 2392.77 4323.04 4361.73 4376.05 4381.59 4382.56 4387.69 4427.99 4464.47 4470.93 4473.03 4484.12 4486.14 4491.42 4566.18 4576.91 4591.65 4607.62 4618.32 Zero-point correction= 0.271591 (Hartree/Particle) Thermal correction to Energy= 0.284141 Thermal correction to Enthalpy= 0.285086 Thermal correction to Gibbs Free Energy= 0.232907 Sum of electronic and zero-point Energies= -467.857405 Sum of electronic and thermal Energies= -467.844854 Sum of electronic and thermal Enthalpies= -467.843910 Sum of electronic and thermal Free Energies= -467.896089 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 178.301 48.366 109.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.159 Rotational 0.889 2.981 30.902 Vibrational 176.524 42.404 37.758 Vibration 1 0.595 1.980 5.081 Vibration 2 0.598 1.970 4.237 Vibration 3 0.603 1.953 3.571 Vibration 4 0.604 1.948 3.431 Vibration 5 0.624 1.884 2.474 Vibration 6 0.644 1.820 2.009 Vibration 7 0.662 1.765 1.740 Vibration 8 0.668 1.747 1.668 Vibration 9 0.674 1.728 1.595 Vibration 10 0.680 1.709 1.530 Vibration 11 0.695 1.667 1.398 Vibration 12 0.714 1.612 1.252 Vibration 13 0.750 1.512 1.037 Vibration 14 0.783 1.426 0.891 Vibration 15 0.810 1.358 0.791 Vibration 16 0.861 1.236 0.643 Vibration 17 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.741937-107 -107.129633 -246.675096 Total V=0 0.621474D+18 17.793423 40.970870 Vib (Bot) 0.722657-121 -121.141068 -278.937617 Vib (Bot) 1 0.472645D+01 0.674535 1.553174 Vib (Bot) 2 0.307505D+01 0.487853 1.123323 Vib (Bot) 3 0.218102D+01 0.338659 0.779792 Vib (Bot) 4 0.202747D+01 0.306954 0.706788 Vib (Bot) 5 0.121152D+01 0.083330 0.191874 Vib (Bot) 6 0.926709D+00 -0.033057 -0.076116 Vib (Bot) 7 0.785406D+00 -0.104906 -0.241554 Vib (Bot) 8 0.749871D+00 -0.125013 -0.287853 Vib (Bot) 9 0.715191D+00 -0.145578 -0.335205 Vib (Bot) 10 0.684785D+00 -0.164445 -0.378650 Vib (Bot) 11 0.625360D+00 -0.203870 -0.469428 Vib (Bot) 12 0.562703D+00 -0.249721 -0.575003 Vib (Bot) 13 0.474952D+00 -0.323350 -0.744541 Vib (Bot) 14 0.417790D+00 -0.379042 -0.872776 Vib (Bot) 15 0.379445D+00 -0.420852 -0.969047 Vib (Bot) 16 0.322830D+00 -0.491026 -1.130629 Vib (Bot) 17 0.281843D+00 -0.549993 -1.266406 Vib (V=0) 0.605324D+04 3.781988 8.708349 Vib (V=0) 1 0.525282D+01 0.720393 1.658765 Vib (V=0) 2 0.361544D+01 0.558161 1.285213 Vib (V=0) 3 0.273760D+01 0.437370 1.007081 Vib (V=0) 4 0.258821D+01 0.413000 0.950967 Vib (V=0) 5 0.181064D+01 0.257832 0.593680 Vib (V=0) 6 0.155299D+01 0.191169 0.440183 Vib (V=0) 7 0.143105D+01 0.155656 0.358412 Vib (V=0) 8 0.140128D+01 0.146525 0.337387 Vib (V=0) 9 0.137264D+01 0.137556 0.316735 Vib (V=0) 10 0.134790D+01 0.129657 0.298546 Vib (V=0) 11 0.130067D+01 0.114168 0.262881 Vib (V=0) 12 0.125275D+01 0.097865 0.225342 Vib (V=0) 13 0.118962D+01 0.075409 0.173636 Vib (V=0) 14 0.115157D+01 0.061292 0.141130 Vib (V=0) 15 0.112768D+01 0.052185 0.120160 Vib (V=0) 16 0.109516D+01 0.039479 0.090904 Vib (V=0) 17 0.107396D+01 0.030990 0.071357 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.811510D+08 7.909294 18.211822 Rotational 0.126515D+07 6.102141 14.050700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005876 0.000009678 -0.000008514 2 6 -0.000005169 -0.000000686 0.000003799 3 6 0.000001307 -0.000001989 -0.000001712 4 6 -0.000001922 -0.000002670 0.000002682 5 6 -0.000004695 -0.000003459 -0.000001403 6 6 -0.000001326 -0.000002749 0.000001578 7 6 -0.000002218 -0.000000722 -0.000003714 8 1 -0.000000254 -0.000000180 -0.000002578 9 1 -0.000002471 -0.000001292 -0.000003129 10 1 -0.000004349 -0.000002837 -0.000001049 11 1 -0.000004830 -0.000004075 0.000000712 12 1 -0.000002427 -0.000002239 0.000002389 13 6 -0.000000898 -0.000004881 0.000002631 14 6 0.000001939 0.000004183 -0.000002526 15 1 0.000002029 0.000004085 -0.000002679 16 1 0.000002835 0.000003929 -0.000001664 17 1 0.000001434 0.000002264 -0.000000791 18 1 -0.000001734 0.000001225 -0.000002162 19 1 0.000000678 0.000001677 -0.000000921 20 6 0.000001561 -0.000013999 0.000007570 21 6 0.000005359 0.000006972 0.000002042 22 1 -0.000000279 -0.000001815 0.000002191 23 1 0.000003345 0.000000957 0.000004314 24 1 0.000000358 -0.000001570 0.000001174 25 6 -0.000003722 0.000012063 -0.000001432 26 1 0.000003585 0.000001922 -0.000000406 27 1 0.000002685 -0.000003645 -0.000001733 28 1 0.000003300 0.000000347 -0.000000304 29 1 -0.000000211 0.000002896 0.000002676 30 1 0.000000216 -0.000003390 0.000002960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013999 RMS 0.000003664 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007540 RMS 0.000001537 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 --- 0.00183 0.00231 0.00242 0.00340 0.00458 Eigenvalues --- 0.00609 0.01617 0.01733 0.01754 0.02200 Eigenvalues --- 0.02384 0.02456 0.02654 0.02729 0.02844 Eigenvalues --- 0.03556 0.03624 0.04058 0.04325 0.04418 Eigenvalues --- 0.04606 0.04740 0.04772 0.04812 0.04845 Eigenvalues --- 0.04911 0.05133 0.05223 0.05611 0.07544 Eigenvalues --- 0.11038 0.11090 0.11749 0.12225 0.12333 Eigenvalues --- 0.12504 0.12568 0.12754 0.13090 0.13270 Eigenvalues --- 0.14052 0.14333 0.14568 0.15218 0.16163 Eigenvalues --- 0.17364 0.18550 0.18931 0.19192 0.19420 Eigenvalues --- 0.19569 0.20009 0.22274 0.22825 0.27128 Eigenvalues --- 0.28126 0.28221 0.29439 0.29908 0.30011 Eigenvalues --- 0.31297 0.32611 0.33060 0.33108 0.33453 Eigenvalues --- 0.33524 0.33659 0.33745 0.33799 0.33963 Eigenvalues --- 0.34152 0.34572 0.34713 0.34752 0.35688 Eigenvalues --- 0.35919 0.35943 0.36155 0.36579 0.41769 Eigenvalues --- 0.42077 0.47045 0.47293 0.51141 Angle between quadratic step and forces= 72.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013359 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88337 0.00000 0.00000 0.00001 0.00001 2.88338 R2 2.92677 0.00000 0.00000 0.00001 0.00001 2.92678 R3 2.95592 0.00000 0.00000 -0.00004 -0.00004 2.95588 R4 2.07978 0.00000 0.00000 0.00000 0.00000 2.07978 R5 2.65152 0.00000 0.00000 0.00000 0.00000 2.65152 R6 2.65392 0.00000 0.00000 -0.00001 -0.00001 2.65392 R7 2.63719 0.00000 0.00000 0.00000 0.00000 2.63719 R8 2.05578 0.00000 0.00000 0.00000 0.00000 2.05578 R9 2.63660 0.00000 0.00000 0.00000 0.00000 2.63660 R10 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 R11 2.63719 0.00000 0.00000 -0.00001 -0.00001 2.63719 R12 2.05376 0.00000 0.00000 0.00000 0.00000 2.05376 R13 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R14 2.05454 0.00000 0.00000 0.00000 0.00000 2.05453 R15 2.05196 0.00000 0.00000 0.00000 0.00000 2.05196 R16 2.89762 0.00000 0.00000 0.00000 0.00000 2.89762 R17 2.07412 0.00000 0.00000 0.00000 0.00000 2.07411 R18 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 R19 2.07114 0.00000 0.00000 0.00000 0.00000 2.07114 R20 2.07002 0.00000 0.00000 0.00000 0.00000 2.07002 R21 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 R22 2.90376 0.00000 0.00000 0.00002 0.00002 2.90378 R23 2.90279 0.00000 0.00000 0.00002 0.00002 2.90281 R24 2.07630 0.00000 0.00000 -0.00001 -0.00001 2.07629 R25 2.07311 0.00000 0.00000 0.00000 0.00000 2.07311 R26 2.07220 0.00000 0.00000 0.00000 0.00000 2.07220 R27 2.07068 0.00000 0.00000 0.00000 0.00000 2.07067 R28 2.07112 0.00000 0.00000 0.00000 0.00000 2.07111 R29 2.07068 0.00000 0.00000 -0.00001 -0.00001 2.07067 R30 2.07212 0.00000 0.00000 -0.00001 -0.00001 2.07212 A1 1.94672 0.00000 0.00000 -0.00004 -0.00004 1.94669 A2 1.98369 0.00000 0.00000 0.00002 0.00002 1.98371 A3 1.85288 0.00000 0.00000 -0.00001 -0.00001 1.85286 A4 1.98325 0.00000 0.00000 0.00000 0.00000 1.98325 A5 1.85014 0.00000 0.00000 -0.00001 -0.00001 1.85013 A6 1.83291 0.00000 0.00000 0.00004 0.00004 1.83295 A7 2.09356 0.00000 0.00000 -0.00001 -0.00001 2.09355 A8 2.13738 0.00000 0.00000 0.00000 0.00000 2.13738 A9 2.05221 0.00000 0.00000 0.00001 0.00001 2.05222 A10 2.12084 0.00000 0.00000 -0.00001 -0.00001 2.12083 A11 2.07837 0.00000 0.00000 0.00000 0.00000 2.07837 A12 2.08397 0.00000 0.00000 0.00000 0.00000 2.08397 A13 2.09581 0.00000 0.00000 0.00000 0.00000 2.09581 A14 2.08986 0.00000 0.00000 0.00000 0.00000 2.08986 A15 2.09751 0.00000 0.00000 0.00000 0.00000 2.09751 A16 2.08178 0.00000 0.00000 0.00000 0.00000 2.08179 A17 2.10107 0.00000 0.00000 0.00000 0.00000 2.10107 A18 2.10032 0.00000 0.00000 0.00000 0.00000 2.10032 A19 2.10072 0.00000 0.00000 0.00000 0.00000 2.10072 A20 2.09528 0.00000 0.00000 0.00001 0.00001 2.09529 A21 2.08718 0.00000 0.00000 -0.00001 -0.00001 2.08717 A22 2.11497 0.00000 0.00000 -0.00001 -0.00001 2.11497 A23 2.09213 0.00000 0.00000 0.00000 0.00000 2.09212 A24 2.07606 0.00000 0.00000 0.00001 0.00001 2.07607 A25 2.00165 -0.00001 0.00000 -0.00002 -0.00002 2.00162 A26 1.87795 0.00000 0.00000 0.00001 0.00001 1.87796 A27 1.92776 0.00000 0.00000 -0.00001 -0.00001 1.92775 A28 1.90020 0.00000 0.00000 0.00003 0.00003 1.90022 A29 1.90485 0.00000 0.00000 0.00000 0.00000 1.90485 A30 1.84455 0.00000 0.00000 0.00000 0.00000 1.84454 A31 1.92967 0.00000 0.00000 0.00001 0.00001 1.92968 A32 1.96055 0.00000 0.00000 -0.00001 -0.00001 1.96054 A33 1.94120 0.00000 0.00000 0.00000 0.00000 1.94120 A34 1.87290 0.00000 0.00000 0.00000 0.00000 1.87291 A35 1.87742 0.00000 0.00000 0.00000 0.00000 1.87743 A36 1.87854 0.00000 0.00000 0.00000 0.00000 1.87854 A37 1.94839 0.00000 0.00000 0.00002 0.00002 1.94841 A38 2.00026 0.00000 0.00000 0.00003 0.00003 2.00029 A39 1.84460 0.00000 0.00000 0.00000 0.00000 1.84461 A40 1.92554 0.00000 0.00000 0.00000 0.00000 1.92553 A41 1.86423 0.00000 0.00000 -0.00001 -0.00001 1.86422 A42 1.87229 0.00000 0.00000 -0.00004 -0.00004 1.87225 A43 1.94520 0.00000 0.00000 -0.00003 -0.00003 1.94517 A44 1.93031 0.00000 0.00000 0.00002 0.00002 1.93033 A45 1.94554 0.00000 0.00000 -0.00001 -0.00001 1.94554 A46 1.87901 0.00000 0.00000 0.00001 0.00001 1.87903 A47 1.88009 0.00000 0.00000 0.00001 0.00001 1.88010 A48 1.88087 0.00000 0.00000 0.00000 0.00000 1.88087 A49 1.96034 0.00000 0.00000 -0.00002 -0.00002 1.96032 A50 1.94512 0.00000 0.00000 -0.00002 -0.00002 1.94511 A51 1.92139 0.00000 0.00000 -0.00001 -0.00001 1.92139 A52 1.88507 0.00000 0.00000 0.00000 0.00000 1.88507 A53 1.87301 0.00000 0.00000 0.00001 0.00001 1.87302 A54 1.87541 0.00000 0.00000 0.00004 0.00004 1.87545 D1 2.26835 0.00000 0.00000 -0.00008 -0.00008 2.26828 D2 -0.86303 0.00000 0.00000 -0.00005 -0.00005 -0.86309 D3 -1.74510 0.00000 0.00000 -0.00009 -0.00009 -1.74519 D4 1.40670 0.00000 0.00000 -0.00007 -0.00007 1.40664 D5 0.26079 0.00000 0.00000 -0.00004 -0.00004 0.26075 D6 -2.87059 0.00000 0.00000 -0.00002 -0.00002 -2.87061 D7 -2.96849 0.00000 0.00000 -0.00024 -0.00024 -2.96873 D8 -0.85167 0.00000 0.00000 -0.00021 -0.00021 -0.85189 D9 1.15366 0.00000 0.00000 -0.00022 -0.00022 1.15345 D10 1.04473 0.00000 0.00000 -0.00023 -0.00023 1.04450 D11 -3.12164 0.00000 0.00000 -0.00021 -0.00021 -3.12185 D12 -1.11630 0.00000 0.00000 -0.00021 -0.00021 -1.11651 D13 -0.95924 0.00000 0.00000 -0.00028 -0.00028 -0.95952 D14 1.15757 0.00000 0.00000 -0.00025 -0.00025 1.15732 D15 -3.12027 0.00000 0.00000 -0.00026 -0.00026 -3.12053 D16 1.05291 0.00000 0.00000 0.00000 0.00000 1.05291 D17 -1.15221 0.00000 0.00000 -0.00003 -0.00003 -1.15224 D18 3.07330 0.00000 0.00000 0.00000 0.00000 3.07330 D19 -2.97896 0.00000 0.00000 -0.00003 -0.00003 -2.97899 D20 1.09910 0.00000 0.00000 -0.00006 -0.00006 1.09904 D21 -0.95857 0.00000 0.00000 -0.00003 -0.00003 -0.95861 D22 -0.96478 0.00000 0.00000 -0.00001 -0.00001 -0.96480 D23 3.11328 0.00000 0.00000 -0.00005 -0.00005 3.11323 D24 1.05560 0.00000 0.00000 -0.00002 -0.00002 1.05559 D25 -3.14053 0.00000 0.00000 0.00002 0.00002 -3.14051 D26 -0.00256 0.00000 0.00000 0.00001 0.00001 -0.00255 D27 -0.00866 0.00000 0.00000 0.00000 0.00000 -0.00866 D28 3.12931 0.00000 0.00000 -0.00001 -0.00001 3.12930 D29 3.14003 0.00000 0.00000 -0.00002 -0.00002 3.14001 D30 0.00603 0.00000 0.00000 -0.00002 -0.00002 0.00601 D31 0.00841 0.00000 0.00000 0.00000 0.00000 0.00841 D32 -3.12558 0.00000 0.00000 0.00000 0.00000 -3.12558 D33 0.00319 0.00000 0.00000 0.00000 0.00000 0.00319 D34 3.13975 0.00000 0.00000 -0.00001 -0.00001 3.13974 D35 -3.13477 0.00000 0.00000 0.00001 0.00001 -3.13476 D36 0.00180 0.00000 0.00000 0.00000 0.00000 0.00179 D37 0.00277 0.00000 0.00000 0.00000 0.00000 0.00278 D38 3.13883 0.00000 0.00000 0.00002 0.00002 3.13885 D39 -3.13377 0.00000 0.00000 0.00001 0.00001 -3.13376 D40 0.00229 0.00000 0.00000 0.00002 0.00002 0.00231 D41 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00300 D42 3.13473 0.00000 0.00000 0.00001 0.00001 3.13473 D43 -3.13905 0.00000 0.00000 -0.00001 -0.00001 -3.13906 D44 -0.00133 0.00000 0.00000 -0.00001 -0.00001 -0.00134 D45 -0.00274 0.00000 0.00000 0.00000 0.00000 -0.00274 D46 3.13133 0.00000 0.00000 -0.00001 -0.00001 3.13132 D47 -3.14048 0.00000 0.00000 -0.00001 -0.00001 -3.14049 D48 -0.00641 0.00000 0.00000 -0.00001 -0.00001 -0.00643 D49 3.02243 0.00000 0.00000 0.00000 0.00000 3.02243 D50 -1.16910 0.00000 0.00000 0.00000 0.00000 -1.16910 D51 0.93781 0.00000 0.00000 0.00000 0.00000 0.93781 D52 0.91784 0.00000 0.00000 -0.00002 -0.00002 0.91783 D53 3.00950 0.00000 0.00000 -0.00001 -0.00001 3.00949 D54 -1.16677 0.00000 0.00000 -0.00002 -0.00002 -1.16679 D55 -1.08757 0.00000 0.00000 -0.00003 -0.00003 -1.08760 D56 1.00408 0.00000 0.00000 -0.00003 -0.00003 1.00406 D57 3.11100 0.00000 0.00000 -0.00003 -0.00003 3.11096 D58 0.94133 0.00000 0.00000 0.00004 0.00004 0.94137 D59 3.03098 0.00000 0.00000 0.00005 0.00005 3.03103 D60 -1.15999 0.00000 0.00000 0.00006 0.00006 -1.15993 D61 -3.09644 0.00000 0.00000 0.00009 0.00009 -3.09635 D62 -1.00679 0.00000 0.00000 0.00010 0.00010 -1.00670 D63 1.08542 0.00000 0.00000 0.00011 0.00011 1.08553 D64 -1.06701 0.00000 0.00000 0.00003 0.00003 -1.06698 D65 1.02264 0.00000 0.00000 0.00004 0.00004 1.02268 D66 3.11485 0.00000 0.00000 0.00005 0.00005 3.11490 D67 -0.97232 0.00000 0.00000 0.00000 0.00000 -0.97232 D68 1.14567 0.00000 0.00000 -0.00003 -0.00003 1.14564 D69 -3.05832 0.00000 0.00000 0.00000 0.00000 -3.05832 D70 3.09398 0.00000 0.00000 -0.00005 -0.00005 3.09393 D71 -1.07122 0.00000 0.00000 -0.00008 -0.00008 -1.07129 D72 1.00798 0.00000 0.00000 -0.00005 -0.00005 1.00793 D73 1.06958 0.00000 0.00000 -0.00001 -0.00001 1.06957 D74 -3.09561 0.00000 0.00000 -0.00004 -0.00004 -3.09565 D75 -1.01642 0.00000 0.00000 -0.00001 -0.00001 -1.01642 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-2.253454D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5258 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5488 -DE/DX = 0.0 ! ! R3 R(1,20) 1.5642 -DE/DX = 0.0 ! ! R4 R(1,30) 1.1006 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4031 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4044 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3955 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3952 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3955 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0868 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0858 -DE/DX = 0.0 ! ! R16 R(13,14) 1.5334 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0976 -DE/DX = 0.0 ! ! R18 R(13,19) 1.0972 -DE/DX = 0.0 ! ! R19 R(14,15) 1.096 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0954 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0974 -DE/DX = 0.0 ! ! R22 R(20,21) 1.5366 -DE/DX = 0.0 ! ! R23 R(20,25) 1.5361 -DE/DX = 0.0 ! ! R24 R(20,29) 1.0987 -DE/DX = 0.0 ! ! R25 R(21,22) 1.097 -DE/DX = 0.0 ! ! R26 R(21,23) 1.0966 -DE/DX = 0.0 ! ! R27 R(21,24) 1.0958 -DE/DX = 0.0 ! ! R28 R(25,26) 1.096 -DE/DX = 0.0 ! ! R29 R(25,27) 1.0958 -DE/DX = 0.0 ! ! R30 R(25,28) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.5391 -DE/DX = 0.0 ! ! A2 A(2,1,20) 113.6573 -DE/DX = 0.0 ! ! A3 A(2,1,30) 106.162 -DE/DX = 0.0 ! ! A4 A(13,1,20) 113.632 -DE/DX = 0.0 ! ! A5 A(13,1,30) 106.0052 -DE/DX = 0.0 ! ! A6 A(20,1,30) 105.018 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.9519 -DE/DX = 0.0 ! ! A8 A(1,2,7) 122.4627 -DE/DX = 0.0 ! ! A9 A(3,2,7) 117.5829 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.5152 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.0817 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.4028 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.081 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.74 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1784 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.2774 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.3824 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.3394 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3623 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.0508 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.5866 -DE/DX = 0.0 ! ! A22 A(2,7,6) 121.1791 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.87 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.9495 -DE/DX = 0.0 ! ! A25 A(1,13,14) 114.6859 -DE/DX = 0.0 ! ! A26 A(1,13,18) 107.5985 -DE/DX = 0.0 ! ! A27 A(1,13,19) 110.4527 -DE/DX = 0.0 ! ! A28 A(14,13,18) 108.8732 -DE/DX = 0.0 ! ! A29 A(14,13,19) 109.14 -DE/DX = 0.0 ! ! A30 A(18,13,19) 105.6848 -DE/DX = 0.0 ! ! A31 A(13,14,15) 110.5619 -DE/DX = 0.0 ! ! A32 A(13,14,16) 112.3312 -DE/DX = 0.0 ! ! A33 A(13,14,17) 111.2226 -DE/DX = 0.0 ! ! A34 A(15,14,16) 107.3095 -DE/DX = 0.0 ! ! A35 A(15,14,17) 107.5685 -DE/DX = 0.0 ! ! A36 A(16,14,17) 107.6323 -DE/DX = 0.0 ! ! A37 A(1,20,21) 111.6345 -DE/DX = 0.0 ! ! A38 A(1,20,25) 114.6065 -DE/DX = 0.0 ! ! A39 A(1,20,29) 105.6879 -DE/DX = 0.0 ! ! A40 A(21,20,25) 110.3251 -DE/DX = 0.0 ! ! A41 A(21,20,29) 106.8125 -DE/DX = 0.0 ! ! A42 A(25,20,29) 107.2743 -DE/DX = 0.0 ! ! A43 A(20,21,22) 111.4517 -DE/DX = 0.0 ! ! A44 A(20,21,23) 110.5986 -DE/DX = 0.0 ! ! A45 A(20,21,24) 111.4714 -DE/DX = 0.0 ! ! A46 A(22,21,23) 107.6596 -DE/DX = 0.0 ! ! A47 A(22,21,24) 107.7212 -DE/DX = 0.0 ! ! A48 A(23,21,24) 107.7658 -DE/DX = 0.0 ! ! A49 A(20,25,26) 112.3191 -DE/DX = 0.0 ! ! A50 A(20,25,27) 111.4474 -DE/DX = 0.0 ! ! A51 A(20,25,28) 110.0878 -DE/DX = 0.0 ! ! A52 A(26,25,27) 108.0065 -DE/DX = 0.0 ! ! A53 A(26,25,28) 107.3157 -DE/DX = 0.0 ! ! A54 A(27,25,28) 107.4531 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 129.967 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -49.4482 -DE/DX = 0.0 ! ! D3 D(20,1,2,3) -99.9868 -DE/DX = 0.0 ! ! D4 D(20,1,2,7) 80.598 -DE/DX = 0.0 ! ! D5 D(30,1,2,3) 14.9424 -DE/DX = 0.0 ! ! D6 D(30,1,2,7) -164.4728 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) -170.0818 -DE/DX = 0.0 ! ! D8 D(2,1,13,18) -48.7973 -DE/DX = 0.0 ! ! D9 D(2,1,13,19) 66.1001 -DE/DX = 0.0 ! ! D10 D(20,1,13,14) 59.8588 -DE/DX = 0.0 ! ! D11 D(20,1,13,18) -178.8567 -DE/DX = 0.0 ! ! D12 D(20,1,13,19) -63.9593 -DE/DX = 0.0 ! ! D13 D(30,1,13,14) -54.9605 -DE/DX = 0.0 ! ! D14 D(30,1,13,18) 66.324 -DE/DX = 0.0 ! ! D15 D(30,1,13,19) -178.7786 -DE/DX = 0.0 ! ! D16 D(2,1,20,21) 60.3275 -DE/DX = 0.0 ! ! D17 D(2,1,20,25) -66.0169 -DE/DX = 0.0 ! ! D18 D(2,1,20,29) 176.0871 -DE/DX = 0.0 ! ! D19 D(13,1,20,21) -170.6818 -DE/DX = 0.0 ! ! D20 D(13,1,20,25) 62.9739 -DE/DX = 0.0 ! ! D21 D(13,1,20,29) -54.9222 -DE/DX = 0.0 ! ! D22 D(30,1,20,21) -55.278 -DE/DX = 0.0 ! ! D23 D(30,1,20,25) 178.3777 -DE/DX = 0.0 ! ! D24 D(30,1,20,29) 60.4817 -DE/DX = 0.0 ! ! D25 D(1,2,3,4) -179.9394 -DE/DX = 0.0 ! ! D26 D(1,2,3,12) -0.1469 -DE/DX = 0.0 ! ! D27 D(7,2,3,4) -0.4961 -DE/DX = 0.0 ! ! D28 D(7,2,3,12) 179.2964 -DE/DX = 0.0 ! ! D29 D(1,2,7,6) 179.9104 -DE/DX = 0.0 ! ! D30 D(1,2,7,8) 0.3456 -DE/DX = 0.0 ! ! D31 D(3,2,7,6) 0.4821 -DE/DX = 0.0 ! ! D32 D(3,2,7,8) -179.0827 -DE/DX = 0.0 ! ! D33 D(2,3,4,5) 0.1829 -DE/DX = 0.0 ! ! D34 D(2,3,4,11) 179.8947 -DE/DX = 0.0 ! ! D35 D(12,3,4,5) -179.6089 -DE/DX = 0.0 ! ! D36 D(12,3,4,11) 0.1029 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 0.159 -DE/DX = 0.0 ! ! D38 D(3,4,5,10) 179.8416 -DE/DX = 0.0 ! ! D39 D(11,4,5,6) -179.5515 -DE/DX = 0.0 ! ! D40 D(11,4,5,10) 0.1311 -DE/DX = 0.0 ! ! D41 D(4,5,6,7) -0.1716 -DE/DX = 0.0 ! ! D42 D(4,5,6,9) 179.6066 -DE/DX = 0.0 ! ! D43 D(10,5,6,7) -179.8543 -DE/DX = 0.0 ! ! D44 D(10,5,6,9) -0.0762 -DE/DX = 0.0 ! ! D45 D(5,6,7,2) -0.1569 -DE/DX = 0.0 ! ! D46 D(5,6,7,8) 179.4118 -DE/DX = 0.0 ! ! D47 D(9,6,7,2) -179.9361 -DE/DX = 0.0 ! ! D48 D(9,6,7,8) -0.3674 -DE/DX = 0.0 ! ! D49 D(1,13,14,15) 173.1723 -DE/DX = 0.0 ! ! D50 D(1,13,14,16) -66.9846 -DE/DX = 0.0 ! ! D51 D(1,13,14,17) 53.7327 -DE/DX = 0.0 ! ! D52 D(18,13,14,15) 52.5886 -DE/DX = 0.0 ! ! D53 D(18,13,14,16) 172.4318 -DE/DX = 0.0 ! ! D54 D(18,13,14,17) -66.851 -DE/DX = 0.0 ! ! D55 D(19,13,14,15) -62.3134 -DE/DX = 0.0 ! ! D56 D(19,13,14,16) 57.5297 -DE/DX = 0.0 ! ! D57 D(19,13,14,17) 178.247 -DE/DX = 0.0 ! ! D58 D(1,20,21,22) 53.9344 -DE/DX = 0.0 ! ! D59 D(1,20,21,23) 173.6626 -DE/DX = 0.0 ! ! D60 D(1,20,21,24) -66.4624 -DE/DX = 0.0 ! ! D61 D(25,20,21,22) -177.4131 -DE/DX = 0.0 ! ! D62 D(25,20,21,23) -57.685 -DE/DX = 0.0 ! ! D63 D(25,20,21,24) 62.1901 -DE/DX = 0.0 ! ! D64 D(29,20,21,22) -61.1353 -DE/DX = 0.0 ! ! D65 D(29,20,21,23) 58.5929 -DE/DX = 0.0 ! ! D66 D(29,20,21,24) 178.4679 -DE/DX = 0.0 ! ! D67 D(1,20,25,26) -55.7097 -DE/DX = 0.0 ! ! D68 D(1,20,25,27) 65.6423 -DE/DX = 0.0 ! ! D69 D(1,20,25,28) -175.2286 -DE/DX = 0.0 ! ! D70 D(21,20,25,26) 177.2719 -DE/DX = 0.0 ! ! D71 D(21,20,25,27) -61.3762 -DE/DX = 0.0 ! ! D72 D(21,20,25,28) 57.753 -DE/DX = 0.0 ! ! D73 D(29,20,25,26) 61.2826 -DE/DX = 0.0 ! ! D74 D(29,20,25,27) -177.3655 -DE/DX = 0.0 ! ! 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Olivier Job cpu time: 0 days 0 hours 26 minutes 7.4 seconds. File lengths (MBytes): RWF= 163 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Sun Jun 23 14:32:38 2019.