Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/64232/Gau-1340.inp -scrdir=/home/scan-user-1/run/64232/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 1341. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 23-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2795960.cx1b/rwf --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Optimisation_chair_CH2CHCH2_ss2310 ---------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.02606 0.95573 -0.21445 H 0.00705 1.65445 -1.03203 C 1.26434 0.51607 0.23434 H 2.1756 0.85824 -0.21534 H 1.34461 -0.18134 1.04711 C -1.18929 0.55273 0.32277 H -1.23161 -0.14285 1.13996 H -2.11994 0.92242 -0.06051 C -0.01661 -1.98461 0.07781 H -0.02489 -2.6825 0.89628 C 1.21562 -1.5963 -0.431 H 2.13264 -1.97622 -0.02553 H 1.28522 -0.90226 -1.24763 C -1.23883 -1.53127 -0.40045 H -1.29186 -0.83397 -1.21556 H -2.16432 -1.86235 0.02794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3886 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.4708 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.4377 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.2152 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.652 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.0514 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.6444 calculate D2E/DX2 analytically ! ! R12 R(5,9) 2.4585 calculate D2E/DX2 analytically ! ! R13 R(5,11) 2.0503 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.2065 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.0736 calculate D2E/DX2 analytically ! ! R18 R(6,16) 2.6211 calculate D2E/DX2 analytically ! ! R19 R(7,9) 2.4488 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.0738 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.6292 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R24 R(9,14) 1.3886 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8465 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8482 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.3487 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 98.9287 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 124.3053 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 112.483 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 112.9281 calculate D2E/DX2 analytically ! ! A8 A(13,1,15) 63.3655 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 121.42 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 121.122 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 100.6753 calculate D2E/DX2 analytically ! ! A12 A(1,3,12) 123.9094 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 117.458 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 88.8855 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 84.7802 calculate D2E/DX2 analytically ! ! A16 A(5,3,12) 55.9038 calculate D2E/DX2 analytically ! ! A17 A(5,3,13) 95.5654 calculate D2E/DX2 analytically ! ! A18 A(12,3,13) 43.6245 calculate D2E/DX2 analytically ! ! A19 A(3,5,9) 97.8484 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 121.1209 calculate D2E/DX2 analytically ! ! A21 A(1,6,8) 121.4215 calculate D2E/DX2 analytically ! ! A22 A(1,6,14) 99.611 calculate D2E/DX2 analytically ! ! A23 A(1,6,16) 123.3317 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 117.4576 calculate D2E/DX2 analytically ! ! A25 A(7,6,15) 97.4356 calculate D2E/DX2 analytically ! ! A26 A(7,6,16) 58.276 calculate D2E/DX2 analytically ! ! A27 A(8,6,15) 85.5524 calculate D2E/DX2 analytically ! ! A28 A(8,6,16) 87.3978 calculate D2E/DX2 analytically ! ! A29 A(15,6,16) 44.1092 calculate D2E/DX2 analytically ! ! A30 A(6,7,9) 97.905 calculate D2E/DX2 analytically ! ! A31 A(5,9,7) 63.3871 calculate D2E/DX2 analytically ! ! A32 A(5,9,10) 100.3788 calculate D2E/DX2 analytically ! ! A33 A(5,9,14) 112.5617 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 98.8653 calculate D2E/DX2 analytically ! ! A35 A(7,9,11) 112.8874 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 117.8465 calculate D2E/DX2 analytically ! ! A37 A(10,9,14) 117.8482 calculate D2E/DX2 analytically ! ! A38 A(11,9,14) 124.3053 calculate D2E/DX2 analytically ! ! A39 A(3,11,9) 100.1444 calculate D2E/DX2 analytically ! ! A40 A(4,11,5) 43.7617 calculate D2E/DX2 analytically ! ! A41 A(4,11,9) 123.4937 calculate D2E/DX2 analytically ! ! A42 A(4,11,12) 89.2878 calculate D2E/DX2 analytically ! ! A43 A(4,11,13) 55.8508 calculate D2E/DX2 analytically ! ! A44 A(5,11,12) 85.3022 calculate D2E/DX2 analytically ! ! A45 A(5,11,13) 95.631 calculate D2E/DX2 analytically ! ! A46 A(9,11,12) 121.42 calculate D2E/DX2 analytically ! ! A47 A(9,11,13) 121.122 calculate D2E/DX2 analytically ! ! A48 A(12,11,13) 117.458 calculate D2E/DX2 analytically ! ! A49 A(1,13,11) 97.7569 calculate D2E/DX2 analytically ! ! A50 A(6,14,9) 100.1197 calculate D2E/DX2 analytically ! ! A51 A(7,14,8) 43.9706 calculate D2E/DX2 analytically ! ! A52 A(7,14,15) 97.426 calculate D2E/DX2 analytically ! ! A53 A(7,14,16) 85.007 calculate D2E/DX2 analytically ! ! A54 A(8,14,9) 123.7207 calculate D2E/DX2 analytically ! ! A55 A(8,14,15) 58.376 calculate D2E/DX2 analytically ! ! A56 A(8,14,16) 86.9762 calculate D2E/DX2 analytically ! ! A57 A(9,14,15) 121.1209 calculate D2E/DX2 analytically ! ! A58 A(9,14,16) 121.4215 calculate D2E/DX2 analytically ! ! A59 A(15,14,16) 117.4576 calculate D2E/DX2 analytically ! ! A60 A(1,15,14) 97.949 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -110.4944 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -112.5307 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 69.5056 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 67.4693 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,4) 114.1174 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,5) -65.8826 calculate D2E/DX2 analytically ! ! D11 D(15,1,3,11) 3.6229 calculate D2E/DX2 analytically ! ! D12 D(15,1,3,12) 1.5867 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,14) 109.1516 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,16) 109.7613 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,14) -70.8484 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -70.2387 calculate D2E/DX2 analytically ! ! D21 D(13,1,6,7) 63.6361 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,8) -116.3639 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,14) -7.2123 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,16) -6.6026 calculate D2E/DX2 analytically ! ! D25 D(2,1,13,11) -175.9923 calculate D2E/DX2 analytically ! ! D26 D(6,1,13,11) -49.634 calculate D2E/DX2 analytically ! ! D27 D(15,1,13,11) -81.1208 calculate D2E/DX2 analytically ! ! D28 D(2,1,15,14) 178.452 calculate D2E/DX2 analytically ! ! D29 D(3,1,15,14) 53.2297 calculate D2E/DX2 analytically ! ! D30 D(13,1,15,14) 81.2923 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,9) 57.1899 calculate D2E/DX2 analytically ! ! D32 D(4,3,5,9) -122.8101 calculate D2E/DX2 analytically ! ! D33 D(12,3,5,9) -55.0348 calculate D2E/DX2 analytically ! ! D34 D(13,3,5,9) -35.8126 calculate D2E/DX2 analytically ! ! D35 D(1,3,11,9) -50.3667 calculate D2E/DX2 analytically ! ! D36 D(3,5,9,7) -81.1631 calculate D2E/DX2 analytically ! ! D37 D(3,5,9,10) -175.9514 calculate D2E/DX2 analytically ! ! D38 D(3,5,9,14) -49.7693 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) -57.557 calculate D2E/DX2 analytically ! ! D40 D(8,6,7,9) 122.443 calculate D2E/DX2 analytically ! ! D41 D(15,6,7,9) 33.6072 calculate D2E/DX2 analytically ! ! D42 D(16,6,7,9) 54.8623 calculate D2E/DX2 analytically ! ! D43 D(1,6,14,9) 53.911 calculate D2E/DX2 analytically ! ! D44 D(6,7,9,5) 81.2138 calculate D2E/DX2 analytically ! ! D45 D(6,7,9,10) 178.4401 calculate D2E/DX2 analytically ! ! D46 D(6,7,9,11) 53.06 calculate D2E/DX2 analytically ! ! D47 D(7,9,11,3) 3.6162 calculate D2E/DX2 analytically ! ! D48 D(7,9,11,4) 1.5897 calculate D2E/DX2 analytically ! ! D49 D(7,9,11,12) 114.3435 calculate D2E/DX2 analytically ! ! D50 D(7,9,11,13) -65.6565 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,3) -110.7273 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,4) -112.7538 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D55 D(14,9,11,3) 69.2727 calculate D2E/DX2 analytically ! ! D56 D(14,9,11,4) 67.2462 calculate D2E/DX2 analytically ! ! D57 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D58 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D59 D(5,9,14,6) -7.2451 calculate D2E/DX2 analytically ! ! D60 D(5,9,14,8) -6.6356 calculate D2E/DX2 analytically ! ! D61 D(5,9,14,15) 63.8872 calculate D2E/DX2 analytically ! ! D62 D(5,9,14,16) -116.1128 calculate D2E/DX2 analytically ! ! D63 D(10,9,14,6) 108.8677 calculate D2E/DX2 analytically ! ! D64 D(10,9,14,8) 109.4772 calculate D2E/DX2 analytically ! ! D65 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically ! ! D66 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D67 D(11,9,14,6) -71.1323 calculate D2E/DX2 analytically ! ! D68 D(11,9,14,8) -70.5228 calculate D2E/DX2 analytically ! ! D69 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D70 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D71 D(4,11,13,1) -54.9164 calculate D2E/DX2 analytically ! ! D72 D(5,11,13,1) -35.617 calculate D2E/DX2 analytically ! ! D73 D(9,11,13,1) 56.7621 calculate D2E/DX2 analytically ! ! D74 D(12,11,13,1) -123.2379 calculate D2E/DX2 analytically ! ! D75 D(7,14,15,1) 33.7727 calculate D2E/DX2 analytically ! ! D76 D(8,14,15,1) 54.9271 calculate D2E/DX2 analytically ! ! D77 D(9,14,15,1) -58.0144 calculate D2E/DX2 analytically ! ! D78 D(16,14,15,1) 121.9856 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026060 0.955731 -0.214452 2 1 0 0.007054 1.654446 -1.032031 3 6 0 1.264344 0.516070 0.234339 4 1 0 2.175601 0.858243 -0.215337 5 1 0 1.344607 -0.181342 1.047112 6 6 0 -1.189290 0.552735 0.322767 7 1 0 -1.231609 -0.142852 1.139965 8 1 0 -2.119935 0.922415 -0.060508 9 6 0 -0.016607 -1.984612 0.077815 10 1 0 -0.024892 -2.682495 0.896283 11 6 0 1.215620 -1.596302 -0.431001 12 1 0 2.132645 -1.976222 -0.025529 13 1 0 1.285217 -0.902261 -1.247633 14 6 0 -1.238829 -1.531269 -0.400451 15 1 0 -1.291855 -0.833972 -1.215565 16 1 0 -2.164320 -1.862353 0.027935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388546 2.116688 0.000000 4 H 2.151751 2.450209 1.072232 0.000000 5 H 2.150126 3.079285 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735722 7 H 2.150131 3.079307 2.735711 3.801068 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.955142 3.804611 2.814027 3.601881 2.458500 10 H 3.804342 4.746417 3.511570 4.314476 2.855529 11 C 2.823973 3.519834 2.215213 2.644403 2.050260 12 H 3.615210 4.325845 2.651980 2.841138 2.234537 13 H 2.470845 2.866520 2.051424 2.226611 2.406056 14 C 2.796375 3.478491 3.295517 4.171615 3.254517 15 H 2.437656 2.813019 3.234036 3.985888 3.535048 16 H 3.577446 4.266881 4.177946 5.127937 4.022075 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.072224 1.834408 0.000000 9 C 2.805943 2.448770 3.590812 0.000000 10 H 3.485894 2.822292 4.277854 1.075639 0.000000 11 C 3.312116 3.251058 4.196085 1.388546 2.116688 12 H 4.189532 4.004725 5.146626 2.151751 2.450209 13 H 3.272056 3.551301 4.041506 2.150126 3.079285 14 C 2.206484 2.073797 2.629159 1.388555 2.116715 15 H 2.073630 2.455564 2.259373 2.150131 3.079307 16 H 2.621118 2.250165 2.786526 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735722 0.000000 15 H 2.735712 3.801068 2.578176 1.073985 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834408 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459910 0.037988 0.225125 2 1 0 2.113148 0.046884 1.079642 3 6 0 1.030993 1.259800 -0.276139 4 1 0 1.337479 2.185537 0.169684 5 1 0 0.378080 1.312268 -1.127243 6 6 0 1.101016 -1.194541 -0.304169 7 1 0 0.451595 -1.264692 -1.156681 8 1 0 1.460051 -2.111239 0.120592 9 6 0 -1.459409 -0.049417 -0.225206 10 1 0 -2.111449 -0.085605 -1.079918 11 6 0 -1.113825 1.199137 0.274537 12 1 0 -1.481714 2.101575 -0.172615 13 1 0 -0.466234 1.296523 1.125753 14 6 0 -1.018626 -1.254317 0.305843 15 1 0 -0.366274 -1.279504 1.158630 16 1 0 -1.315037 -2.193648 -0.117788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5730573 3.7065084 2.2852813 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4397520207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.552294230 A.U. after 13 cycles Convg = 0.3541D-08 -V/T = 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.93D-02 1.41D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 5.66D-03 3.01D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 7.85D-05 2.45D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 4.38D-07 1.59D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 3.64D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.92D-11 8.09D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17223 -11.17168 -11.17144 -11.17096 -11.16252 Alpha occ. eigenvalues -- -11.16249 -1.09794 -1.03666 -0.95905 -0.87524 Alpha occ. eigenvalues -- -0.77834 -0.74179 -0.66276 -0.64492 -0.61153 Alpha occ. eigenvalues -- -0.59188 -0.54473 -0.52619 -0.52043 -0.50552 Alpha occ. eigenvalues -- -0.44550 -0.32206 -0.26065 Alpha virt. eigenvalues -- 0.12098 0.17022 0.27596 0.28435 0.30344 Alpha virt. eigenvalues -- 0.30430 0.32071 0.36050 0.36719 0.37648 Alpha virt. eigenvalues -- 0.38745 0.38880 0.40730 0.53556 0.54153 Alpha virt. eigenvalues -- 0.57609 0.59428 0.84698 0.91297 0.91797 Alpha virt. eigenvalues -- 0.92861 0.99744 1.00829 1.04523 1.06298 Alpha virt. eigenvalues -- 1.06534 1.06601 1.14070 1.16861 1.19818 Alpha virt. eigenvalues -- 1.20235 1.27786 1.29888 1.33223 1.33825 Alpha virt. eigenvalues -- 1.37053 1.38101 1.39666 1.41523 1.43050 Alpha virt. eigenvalues -- 1.48175 1.55757 1.66309 1.66594 1.70993 Alpha virt. eigenvalues -- 1.73800 1.85076 1.94837 2.20044 2.22378 Alpha virt. eigenvalues -- 2.39782 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.295049 0.405045 0.437287 -0.046819 -0.048577 0.430466 2 H 0.405045 0.449790 -0.038565 -0.001282 0.001726 -0.038836 3 C 0.437287 -0.038565 5.395755 0.392342 0.404312 -0.092278 4 H -0.046819 -0.001282 0.392342 0.457774 -0.019702 0.002283 5 H -0.048577 0.001726 0.404312 -0.019702 0.437418 0.001769 6 C 0.430466 -0.038836 -0.092278 0.002283 0.001769 5.393734 7 H -0.048670 0.001733 0.001684 -0.000003 0.001244 0.403917 8 H -0.046886 -0.001283 0.002297 -0.000042 -0.000004 0.392201 9 C -0.020396 -0.000059 -0.034367 0.000980 -0.012078 -0.034748 10 H -0.000059 0.000001 0.000158 -0.000006 0.000255 0.000142 11 C -0.033275 0.000151 0.025749 -0.004291 -0.022564 -0.010923 12 H 0.000949 -0.000006 -0.004127 0.000014 -0.001369 0.000057 13 H -0.011636 0.000253 -0.022324 -0.001425 -0.000495 0.000340 14 C -0.035790 0.000149 -0.011450 0.000064 0.000359 0.034199 15 H -0.012474 0.000309 0.000401 -0.000001 0.000066 -0.022939 16 H 0.001009 -0.000007 0.000071 0.000000 -0.000002 -0.004590 7 8 9 10 11 12 1 C -0.048670 -0.046886 -0.020396 -0.000059 -0.033275 0.000949 2 H 0.001733 -0.001283 -0.000059 0.000001 0.000151 -0.000006 3 C 0.001684 0.002297 -0.034367 0.000158 0.025749 -0.004127 4 H -0.000003 -0.000042 0.000980 -0.000006 -0.004291 0.000014 5 H 0.001244 -0.000004 -0.012078 0.000255 -0.022564 -0.001369 6 C 0.403917 0.392201 -0.034748 0.000142 -0.010923 0.000057 7 H 0.437695 -0.019665 -0.012083 0.000309 0.000381 -0.000001 8 H -0.019665 0.456924 0.000980 -0.000006 0.000064 0.000000 9 C -0.012083 0.000980 5.295128 0.405046 0.436969 -0.046829 10 H 0.000309 -0.000006 0.405046 0.449786 -0.038614 -0.001280 11 C 0.000381 0.000064 0.436969 -0.038614 5.394921 0.392263 12 H -0.000001 0.000000 -0.046829 -0.001280 0.392263 0.457535 13 H 0.000062 -0.000002 -0.048510 0.001725 0.404051 -0.019692 14 C -0.022746 -0.004400 0.430771 -0.038788 -0.092277 0.002281 15 H 0.000306 -0.001264 -0.048725 0.001734 0.001679 -0.000003 16 H -0.001328 -0.000022 -0.046875 -0.001284 0.002300 -0.000042 13 14 15 16 1 C -0.011636 -0.035790 -0.012474 0.001009 2 H 0.000253 0.000149 0.000309 -0.000007 3 C -0.022324 -0.011450 0.000401 0.000071 4 H -0.001425 0.000064 -0.000001 0.000000 5 H -0.000495 0.000359 0.000066 -0.000002 6 C 0.000340 0.034199 -0.022939 -0.004590 7 H 0.000062 -0.022746 0.000306 -0.001328 8 H -0.000002 -0.004400 -0.001264 -0.000022 9 C -0.048510 0.430771 -0.048725 -0.046875 10 H 0.001725 -0.038788 0.001734 -0.001284 11 C 0.404051 -0.092277 0.001679 0.002300 12 H -0.019692 0.002281 -0.000003 -0.000042 13 H 0.436995 0.001773 0.001244 -0.000004 14 C 0.001773 5.394647 0.404129 0.392258 15 H 0.001244 0.404129 0.438017 -0.019659 16 H -0.000004 0.392258 -0.019659 0.457105 Mulliken atomic charges: 1 1 C -0.265225 2 H 0.220881 3 C -0.456946 4 H 0.220114 5 H 0.257643 6 C -0.454793 7 H 0.257164 8 H 0.221109 9 C -0.265202 10 H 0.220881 11 C -0.456584 12 H 0.220248 13 H 0.257643 14 C -0.455180 15 H 0.257179 16 H 0.221070 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044345 3 C 0.020811 6 C 0.023480 9 C -0.044321 11 C 0.021306 14 C 0.023069 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.545692 2 H 0.525264 3 C -0.843322 4 H 0.548887 5 H 0.302816 6 C -0.838328 7 H 0.301198 8 H 0.549151 9 C -0.545639 10 H 0.525185 11 C -0.843595 12 H 0.551223 13 H 0.303038 14 C -0.838084 15 H 0.301149 16 H 0.546750 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.020429 2 H 0.000000 3 C 0.008381 4 H 0.000000 5 H 0.000000 6 C 0.012021 7 H 0.000000 8 H 0.000000 9 C -0.020455 10 H 0.000000 11 C 0.010667 12 H 0.000000 13 H 0.000000 14 C 0.009815 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 594.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0181 Z= 0.0004 Tot= 0.0181 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9114 YY= -35.0291 ZZ= -39.5483 XY= -0.3179 XZ= 5.5049 YZ= 0.1894 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4151 YY= 4.4672 ZZ= -0.0520 XY= -0.3179 XZ= 5.5049 YZ= 0.1894 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0206 YYY= -0.0758 ZZZ= 0.0021 XYY= -0.0106 XXY= -0.1595 XXZ= -0.0035 XZZ= -0.0042 YZZ= 0.0300 YYZ= 0.0051 XYZ= 0.0780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1472 YYYY= -310.6984 ZZZZ= -85.1208 XXXY= -1.6408 XXXZ= 27.3759 YYYX= -0.9789 YYYZ= 0.9918 ZZZX= 10.6450 ZZZY= 0.3743 XXYY= -119.3995 XXZZ= -83.7161 YYZZ= -72.1383 XXYZ= 0.1995 YYXZ= 10.0294 ZZXY= -0.1344 N-N= 2.284397520207D+02 E-N=-9.948881429660D+02 KE= 2.311770746519D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.185 -0.323 79.485 3.437 0.159 39.500 Calling FoFJK, ICntrl= 100147 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 0.004666308 0.020375677 0.026599972 2 1 -0.000084566 -0.001329168 -0.001771099 3 6 -0.017245620 -0.014551713 0.003579146 4 1 -0.000192155 0.001886099 0.001446474 5 1 0.003149951 0.030300391 0.015315487 6 6 0.013962181 -0.021206326 0.000989835 7 1 -0.001145280 0.030069909 0.015540213 8 1 0.000339877 0.002261089 0.001845109 9 6 0.002015493 -0.020545369 -0.026766856 10 1 0.000071376 0.001328637 0.001770041 11 6 -0.017447312 0.015571547 -0.002755259 12 1 -0.000304559 -0.001558958 -0.001170759 13 1 0.001135311 -0.030177814 -0.015397348 14 6 0.014066634 0.020334730 -0.001665611 15 1 -0.003152129 -0.030144397 -0.015416494 16 1 0.000164490 -0.002614334 -0.002142853 ------------------------------------------------------------------- Cartesian Forces: Max 0.030300391 RMS 0.013902795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013441994 RMS 0.003836896 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02295 0.00067 0.00288 0.00631 0.00943 Eigenvalues --- 0.00958 0.01130 0.01222 0.01281 0.01317 Eigenvalues --- 0.01373 0.01477 0.01512 0.01608 0.01922 Eigenvalues --- 0.02050 0.02072 0.02253 0.03710 0.04278 Eigenvalues --- 0.05605 0.06934 0.08042 0.08126 0.08739 Eigenvalues --- 0.08752 0.08920 0.10706 0.23755 0.24523 Eigenvalues --- 0.27160 0.29241 0.29366 0.32069 0.32282 Eigenvalues --- 0.32496 0.35662 0.36614 0.38846 0.39441 Eigenvalues --- 0.40268 0.41552 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R9 R18 1 0.29621 -0.28437 0.23626 -0.23593 0.23323 R11 A25 A52 A45 A17 1 -0.23314 -0.13434 -0.13412 0.13365 0.13339 RFO step: Lambda0=1.288528988D-04 Lambda=-3.22731954D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.01570691 RMS(Int)= 0.00055754 Iteration 2 RMS(Cart)= 0.00036020 RMS(Int)= 0.00039061 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00039061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00048 0.00000 0.00018 0.00018 2.03285 R2 2.62397 -0.01344 0.00000 -0.00950 -0.01002 2.61395 R3 2.62399 -0.01074 0.00000 -0.01138 -0.01176 2.61223 R4 4.66922 0.00456 0.00000 0.07023 0.07024 4.73946 R5 4.60650 0.00593 0.00000 0.07152 0.07154 4.67805 R6 2.02622 0.00100 0.00000 0.00155 0.00140 2.02763 R7 2.02952 -0.00996 0.00000 -0.01161 -0.01122 2.01830 R8 4.18615 0.00048 0.00000 -0.02438 -0.02404 4.16211 R9 5.01152 0.00078 0.00000 -0.02229 -0.02237 4.98915 R10 3.87663 0.01039 0.00000 0.09575 0.09583 3.97246 R11 4.99720 0.00102 0.00000 -0.01990 -0.01997 4.97723 R12 4.64589 0.00510 0.00000 0.07410 0.07408 4.71997 R13 3.87443 0.01032 0.00000 0.09562 0.09573 3.97016 R14 2.02954 -0.01011 0.00000 -0.01126 -0.01101 2.01853 R15 2.02621 0.00126 0.00000 0.00161 0.00149 2.02770 R16 4.16965 -0.00063 0.00000 -0.00849 -0.00818 4.16147 R17 3.91859 0.00943 0.00000 0.09152 0.09161 4.01020 R18 4.95320 0.00053 0.00000 -0.00230 -0.00234 4.95085 R19 4.62750 0.00543 0.00000 0.06794 0.06798 4.69549 R20 3.91891 0.00951 0.00000 0.09179 0.09186 4.01077 R21 4.96839 0.00029 0.00000 -0.00456 -0.00460 4.96379 R22 2.03266 0.00048 0.00000 0.00018 0.00018 2.03285 R23 2.62397 -0.01338 0.00000 -0.00948 -0.01000 2.61397 R24 2.62399 -0.01081 0.00000 -0.01142 -0.01180 2.61219 R25 2.02622 0.00115 0.00000 0.00171 0.00157 2.02779 R26 2.02952 -0.00994 0.00000 -0.01156 -0.01118 2.01835 R27 2.02954 -0.01013 0.00000 -0.01130 -0.01104 2.01850 R28 2.02621 0.00109 0.00000 0.00146 0.00133 2.02754 A1 2.05681 0.00075 0.00000 0.00380 0.00369 2.06049 A2 2.05684 0.00090 0.00000 0.00393 0.00387 2.06071 A3 1.75141 -0.00052 0.00000 -0.02038 -0.02025 1.73117 A4 1.72663 -0.00051 0.00000 -0.01739 -0.01732 1.70931 A5 2.16954 -0.00165 0.00000 -0.00772 -0.00765 2.16188 A6 1.96320 -0.00213 0.00000 -0.00722 -0.00737 1.95583 A7 1.97097 -0.00273 0.00000 -0.00558 -0.00582 1.96514 A8 1.10594 -0.00495 0.00000 -0.02053 -0.02078 1.08516 A9 2.11918 -0.00212 0.00000 -0.00653 -0.00707 2.11211 A10 2.11398 0.00359 0.00000 0.00993 0.00876 2.12273 A11 1.75712 -0.00039 0.00000 -0.00193 -0.00211 1.75501 A12 2.16263 -0.00021 0.00000 0.00055 0.00035 2.16298 A13 2.05003 -0.00148 0.00000 -0.00340 -0.00338 2.04665 A14 1.55135 0.00083 0.00000 0.00061 0.00088 1.55223 A15 1.47969 0.00001 0.00000 0.00076 0.00096 1.48065 A16 0.97571 0.00332 0.00000 0.05074 0.05120 1.02690 A17 1.66793 0.00213 0.00000 0.05479 0.05450 1.72244 A18 0.76139 -0.00269 0.00000 -0.00131 -0.00167 0.75972 A19 1.70778 -0.00459 0.00000 -0.05152 -0.05140 1.65638 A20 2.11396 0.00325 0.00000 0.00906 0.00812 2.12207 A21 2.11920 -0.00218 0.00000 -0.00510 -0.00543 2.11377 A22 1.73854 -0.00022 0.00000 -0.00238 -0.00253 1.73601 A23 2.15254 -0.00006 0.00000 -0.00206 -0.00223 2.15032 A24 2.05002 -0.00107 0.00000 -0.00396 -0.00392 2.04610 A25 1.70057 0.00259 0.00000 0.04433 0.04416 1.74474 A26 1.01711 0.00365 0.00000 0.04297 0.04336 1.06047 A27 1.49317 0.00002 0.00000 0.00083 0.00098 1.49415 A28 1.52538 0.00094 0.00000 0.00238 0.00258 1.52796 A29 0.76985 -0.00258 0.00000 -0.00523 -0.00540 0.76445 A30 1.70876 -0.00471 0.00000 -0.04562 -0.04552 1.66324 A31 1.10631 -0.00495 0.00000 -0.02054 -0.02080 1.08552 A32 1.75194 -0.00052 0.00000 -0.02066 -0.02051 1.73143 A33 1.96457 -0.00259 0.00000 -0.00443 -0.00466 1.95991 A34 1.72552 -0.00050 0.00000 -0.01714 -0.01708 1.70844 A35 1.97026 -0.00227 0.00000 -0.00846 -0.00861 1.96164 A36 2.05681 0.00078 0.00000 0.00377 0.00366 2.06047 A37 2.05684 0.00087 0.00000 0.00400 0.00394 2.06078 A38 2.16954 -0.00165 0.00000 -0.00777 -0.00770 2.16184 A39 1.74785 -0.00014 0.00000 -0.00021 -0.00038 1.74747 A40 0.76379 -0.00276 0.00000 -0.00178 -0.00212 0.76166 A41 2.15537 -0.00003 0.00000 0.00192 0.00172 2.15709 A42 1.55837 0.00068 0.00000 -0.00059 -0.00033 1.55804 A43 0.97478 0.00339 0.00000 0.05122 0.05165 1.02643 A44 1.48880 -0.00019 0.00000 -0.00095 -0.00073 1.48807 A45 1.66908 0.00217 0.00000 0.05489 0.05459 1.72366 A46 2.11918 -0.00217 0.00000 -0.00670 -0.00723 2.11195 A47 2.11398 0.00374 0.00000 0.01044 0.00922 2.12320 A48 2.05003 -0.00156 0.00000 -0.00374 -0.00370 2.04633 A49 1.70618 -0.00466 0.00000 -0.05149 -0.05137 1.65480 A50 1.74742 -0.00046 0.00000 -0.00403 -0.00418 1.74324 A51 0.76743 -0.00252 0.00000 -0.00479 -0.00498 0.76246 A52 1.70040 0.00255 0.00000 0.04419 0.04403 1.74444 A53 1.48365 0.00021 0.00000 0.00239 0.00252 1.48618 A54 2.15933 -0.00023 0.00000 -0.00338 -0.00354 2.15579 A55 1.01885 0.00359 0.00000 0.04250 0.04292 1.06177 A56 1.51802 0.00108 0.00000 0.00350 0.00370 1.52172 A57 2.11396 0.00310 0.00000 0.00855 0.00765 2.12161 A58 2.11920 -0.00213 0.00000 -0.00491 -0.00525 2.11396 A59 2.05002 -0.00098 0.00000 -0.00365 -0.00363 2.04639 A60 1.70953 -0.00463 0.00000 -0.04557 -0.04547 1.66407 D1 0.00000 0.00085 0.00000 0.02189 0.02173 0.02173 D2 3.14159 -0.00397 0.00000 -0.04213 -0.04246 3.09913 D3 -1.92849 0.00204 0.00000 0.02490 0.02529 -1.90320 D4 -1.96403 0.00186 0.00000 0.02684 0.02696 -1.93707 D5 3.14159 0.00000 0.00000 0.00622 0.00594 -3.13565 D6 0.00000 -0.00482 0.00000 -0.05780 -0.05824 -0.05824 D7 1.21310 0.00118 0.00000 0.00924 0.00950 1.22261 D8 1.17756 0.00101 0.00000 0.01118 0.01118 1.18874 D9 1.99172 -0.00093 0.00000 -0.00405 -0.00418 1.98754 D10 -1.14987 -0.00575 0.00000 -0.06807 -0.06837 -1.21824 D11 0.06323 0.00026 0.00000 -0.00104 -0.00062 0.06261 D12 0.02769 0.00008 0.00000 0.00090 0.00105 0.02875 D13 3.14159 0.00403 0.00000 0.03459 0.03482 -3.10677 D14 0.00000 -0.00147 0.00000 -0.02028 -0.02018 -0.02018 D15 1.90505 -0.00236 0.00000 -0.02225 -0.02255 1.88250 D16 1.91570 -0.00213 0.00000 -0.02324 -0.02328 1.89242 D17 0.00000 0.00488 0.00000 0.05025 0.05061 0.05061 D18 3.14159 -0.00062 0.00000 -0.00461 -0.00440 3.13720 D19 -1.23654 -0.00151 0.00000 -0.00658 -0.00677 -1.24331 D20 -1.22590 -0.00127 0.00000 -0.00757 -0.00749 -1.23339 D21 1.11066 0.00626 0.00000 0.06364 0.06379 1.17445 D22 -2.03093 0.00076 0.00000 0.00877 0.00879 -2.02215 D23 -0.12588 -0.00013 0.00000 0.00681 0.00641 -0.11946 D24 -0.11524 0.00010 0.00000 0.00581 0.00569 -0.10955 D25 -3.07164 0.00054 0.00000 -0.01594 -0.01579 -3.08744 D26 -0.86628 -0.00019 0.00000 -0.02763 -0.02720 -0.89348 D27 -1.41583 -0.00047 0.00000 -0.02850 -0.02797 -1.44380 D28 3.11458 -0.00034 0.00000 0.00926 0.00913 3.12371 D29 0.92903 0.00012 0.00000 0.01900 0.01869 0.94772 D30 1.41882 0.00047 0.00000 0.02565 0.02515 1.44397 D31 0.99815 0.00502 0.00000 0.04596 0.04591 1.04406 D32 -2.14344 0.00038 0.00000 -0.01561 -0.01597 -2.15942 D33 -0.96054 0.00578 0.00000 0.03101 0.02918 -0.93136 D34 -0.62505 0.00139 0.00000 0.01324 0.01273 -0.61232 D35 -0.87906 -0.00213 0.00000 -0.01207 -0.01219 -0.89125 D36 -1.41656 -0.00054 0.00000 -0.02831 -0.02781 -1.44437 D37 -3.07093 0.00048 0.00000 -0.01614 -0.01600 -3.08693 D38 -0.86864 -0.00019 0.00000 -0.02707 -0.02668 -0.89532 D39 -1.00456 -0.00499 0.00000 -0.03853 -0.03852 -1.04308 D40 2.13703 0.00030 0.00000 0.01424 0.01444 2.15148 D41 0.58656 -0.00093 0.00000 -0.00915 -0.00888 0.57768 D42 0.95753 -0.00497 0.00000 -0.02778 -0.02642 0.93111 D43 0.94092 0.00186 0.00000 0.00776 0.00767 0.94860 D44 1.41745 0.00041 0.00000 0.02583 0.02532 1.44277 D45 3.11437 -0.00039 0.00000 0.00904 0.00891 3.12328 D46 0.92607 0.00011 0.00000 0.01948 0.01913 0.94520 D47 0.06311 0.00027 0.00000 -0.00100 -0.00058 0.06254 D48 0.02774 0.00011 0.00000 0.00098 0.00114 0.02888 D49 1.99567 -0.00099 0.00000 -0.00465 -0.00478 1.99089 D50 -1.14592 -0.00588 0.00000 -0.06898 -0.06930 -1.21523 D51 -1.93256 0.00214 0.00000 0.02569 0.02609 -1.90647 D52 -1.96793 0.00199 0.00000 0.02767 0.02780 -1.94013 D53 0.00000 0.00088 0.00000 0.02204 0.02188 0.02188 D54 3.14159 -0.00400 0.00000 -0.04229 -0.04264 3.09895 D55 1.20904 0.00129 0.00000 0.00995 0.01024 1.21927 D56 1.17367 0.00114 0.00000 0.01193 0.01195 1.18562 D57 3.14159 0.00003 0.00000 0.00631 0.00603 -3.13556 D58 0.00000 -0.00485 0.00000 -0.05803 -0.05849 -0.05849 D59 -0.12645 -0.00012 0.00000 0.00687 0.00649 -0.11996 D60 -0.11581 0.00013 0.00000 0.00594 0.00582 -0.10999 D61 1.11504 0.00613 0.00000 0.06271 0.06284 1.17788 D62 -2.02655 0.00068 0.00000 0.00824 0.00825 -2.01830 D63 1.90010 -0.00225 0.00000 -0.02147 -0.02176 1.87834 D64 1.91074 -0.00199 0.00000 -0.02240 -0.02243 1.88831 D65 -3.14159 0.00400 0.00000 0.03438 0.03459 -3.10700 D66 0.00000 -0.00144 0.00000 -0.02010 -0.02000 -0.02000 D67 -1.24149 -0.00140 0.00000 -0.00573 -0.00591 -1.24740 D68 -1.23086 -0.00114 0.00000 -0.00666 -0.00658 -1.23743 D69 0.00000 0.00485 0.00000 0.05011 0.05045 0.05045 D70 3.14159 -0.00059 0.00000 -0.00436 -0.00415 3.13745 D71 -0.95847 0.00577 0.00000 0.03061 0.02879 -0.92968 D72 -0.62163 0.00128 0.00000 0.01248 0.01199 -0.60964 D73 0.99069 0.00519 0.00000 0.04739 0.04737 1.03806 D74 -2.15091 0.00049 0.00000 -0.01448 -0.01483 -2.16574 D75 0.58944 -0.00103 0.00000 -0.00979 -0.00950 0.57995 D76 0.95866 -0.00497 0.00000 -0.02802 -0.02666 0.93200 D77 -1.01254 -0.00482 0.00000 -0.03709 -0.03706 -1.04960 D78 2.12905 0.00042 0.00000 0.01530 0.01551 2.14456 Item Value Threshold Converged? Maximum Force 0.013442 0.000450 NO RMS Force 0.003837 0.000300 NO Maximum Displacement 0.070567 0.001800 NO RMS Displacement 0.015751 0.001200 NO Predicted change in Energy=-1.346455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026914 0.950358 -0.205918 2 1 0 0.008793 1.639246 -1.031941 3 6 0 1.257264 0.506819 0.244496 4 1 0 2.168174 0.854908 -0.203107 5 1 0 1.343604 -0.147186 1.084454 6 6 0 -1.181217 0.546776 0.331092 7 1 0 -1.228118 -0.110634 1.171673 8 1 0 -2.110864 0.922750 -0.050688 9 6 0 -0.017018 -1.979294 0.069265 10 1 0 -0.023247 -2.667396 0.896117 11 6 0 1.207201 -1.585843 -0.440510 12 1 0 2.123714 -1.971183 -0.036807 13 1 0 1.279947 -0.935496 -1.284617 14 6 0 -1.232184 -1.526515 -0.409425 15 1 0 -1.292250 -0.867060 -1.247541 16 1 0 -2.156903 -1.864291 0.017165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075737 0.000000 3 C 1.383243 2.114323 0.000000 4 H 2.143388 2.442351 1.072973 0.000000 5 H 2.145538 3.074441 1.068039 1.828092 0.000000 6 C 1.382331 2.113640 2.440345 3.405691 2.724676 7 H 2.144427 3.073751 2.723606 3.789075 2.573460 8 H 2.143585 2.443189 3.406526 4.282289 3.790338 9 C 2.942875 3.782480 2.799153 3.589143 2.497703 10 H 3.782214 4.718645 3.484245 4.291532 2.873189 11 C 2.807210 3.491014 2.202493 2.633837 2.100918 12 H 3.600079 4.300975 2.640144 2.831329 2.278764 13 H 2.508013 2.882530 2.102135 2.272478 2.497595 14 C 2.785972 3.456818 3.280154 4.156462 3.281601 15 H 2.475516 2.832096 3.257873 4.003817 3.592234 16 H 3.569464 4.250369 4.162977 5.113595 4.042413 6 7 8 9 10 6 C 0.000000 7 H 1.068159 0.000000 8 H 1.073013 1.827919 0.000000 9 C 2.793733 2.484745 3.580564 0.000000 10 H 3.462810 2.839838 4.259547 1.075736 0.000000 11 C 3.293627 3.272026 4.177865 1.383252 2.114316 12 H 4.171095 4.019558 5.129005 2.143373 2.442233 13 H 3.296206 3.606126 4.058727 2.145839 3.074637 14 C 2.202157 2.122405 2.626722 1.382311 2.113665 15 H 2.122108 2.535525 2.303476 2.144122 3.073573 16 H 2.619877 2.295832 2.788247 2.143606 2.443363 11 12 13 14 15 11 C 0.000000 12 H 1.073061 0.000000 13 H 1.068063 1.828010 0.000000 14 C 2.440305 3.405676 2.725081 0.000000 15 H 2.723088 3.788638 2.573375 1.068142 0.000000 16 H 3.406493 4.282291 3.790677 1.072929 1.827997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.452619 0.029821 0.233078 2 1 0 2.085631 0.035392 1.102834 3 6 0 1.033081 1.246432 -0.274077 4 1 0 1.345956 2.169742 0.174120 5 1 0 0.435425 1.308985 -1.157027 6 6 0 1.091879 -1.193056 -0.301036 7 1 0 0.491588 -1.263744 -1.181727 8 1 0 1.446895 -2.111090 0.126203 9 6 0 -1.452232 -0.040737 -0.233163 10 1 0 -2.084273 -0.070664 -1.103127 11 6 0 -1.099892 1.197529 0.272741 12 1 0 -1.462738 2.101866 -0.176678 13 1 0 -0.507022 1.294087 1.155883 14 6 0 -1.025420 -1.241458 0.302453 15 1 0 -0.422347 -1.277748 1.183312 16 1 0 -1.329316 -2.178019 -0.123781 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6007240 3.7233605 2.3067661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9770779924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.565725444 A.U. after 11 cycles Convg = 0.9404D-08 -V/T = 2.0014 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 0.003270737 0.020759836 0.023463121 2 1 -0.000085748 -0.001830066 -0.001895956 3 6 -0.009821519 -0.015429994 0.000294264 4 1 -0.000115667 0.001135362 0.001728182 5 1 0.002430196 0.025394170 0.016374160 6 6 0.007421731 -0.019486843 -0.001913899 7 1 -0.000537067 0.024933793 0.016370084 8 1 0.000352738 0.001529860 0.001952873 9 6 0.000878339 -0.020869983 -0.023569470 10 1 0.000095435 0.001829369 0.001894187 11 6 -0.009696107 0.016038150 0.000181427 12 1 -0.000264872 -0.000839064 -0.001516701 13 1 0.000547430 -0.025298861 -0.016404676 14 6 0.007765698 0.018974094 0.001531029 15 1 -0.002396448 -0.024992235 -0.016302655 16 1 0.000155121 -0.001847587 -0.002185969 ------------------------------------------------------------------- Cartesian Forces: Max 0.025394170 RMS 0.012231500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008772008 RMS 0.002890548 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02297 0.00118 0.00288 0.00631 0.00942 Eigenvalues --- 0.00957 0.01130 0.01222 0.01280 0.01317 Eigenvalues --- 0.01373 0.01477 0.01507 0.01607 0.01921 Eigenvalues --- 0.02049 0.02072 0.02251 0.03706 0.04275 Eigenvalues --- 0.05588 0.06930 0.08031 0.08113 0.08733 Eigenvalues --- 0.08747 0.08916 0.10699 0.23746 0.24500 Eigenvalues --- 0.27144 0.29217 0.29353 0.32050 0.32259 Eigenvalues --- 0.32475 0.35646 0.36606 0.38848 0.39439 Eigenvalues --- 0.40253 0.41594 Eigenvectors required to have negative eigenvalues: R16 R8 R9 R21 R11 1 -0.29541 0.28431 0.23645 -0.23629 0.23359 R18 A45 A25 A17 A52 1 -0.23326 -0.13242 0.13221 -0.13215 0.13197 RFO step: Lambda0=2.714311067D-05 Lambda=-2.83943727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.01582080 RMS(Int)= 0.00055869 Iteration 2 RMS(Cart)= 0.00037752 RMS(Int)= 0.00038494 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00038494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 0.00029 0.00000 0.00000 0.00000 2.03285 R2 2.61395 -0.00759 0.00000 -0.00577 -0.00633 2.60762 R3 2.61223 -0.00600 0.00000 -0.00557 -0.00607 2.60616 R4 4.73946 0.00484 0.00000 0.06725 0.06736 4.80682 R5 4.67805 0.00571 0.00000 0.06959 0.06969 4.74773 R6 2.02763 0.00060 0.00000 0.00113 0.00105 2.02868 R7 2.01830 -0.00573 0.00000 -0.00597 -0.00558 2.01272 R8 4.16211 0.00000 0.00000 -0.02727 -0.02706 4.13505 R9 4.98915 0.00005 0.00000 -0.02565 -0.02579 4.96336 R10 3.97246 0.00877 0.00000 0.09270 0.09282 4.06528 R11 4.97723 0.00026 0.00000 -0.02348 -0.02362 4.95361 R12 4.71997 0.00526 0.00000 0.07073 0.07082 4.79079 R13 3.97016 0.00874 0.00000 0.09269 0.09283 4.06299 R14 2.01853 -0.00581 0.00000 -0.00582 -0.00549 2.01304 R15 2.02770 0.00074 0.00000 0.00115 0.00109 2.02879 R16 4.16147 -0.00072 0.00000 -0.02244 -0.02223 4.13924 R17 4.01020 0.00807 0.00000 0.08747 0.08759 4.09779 R18 4.95085 0.00005 0.00000 -0.01516 -0.01527 4.93558 R19 4.69549 0.00532 0.00000 0.06633 0.06644 4.76193 R20 4.01077 0.00811 0.00000 0.08764 0.08775 4.09852 R21 4.96379 -0.00016 0.00000 -0.01734 -0.01746 4.94633 R22 2.03285 0.00029 0.00000 0.00000 0.00000 2.03285 R23 2.61397 -0.00755 0.00000 -0.00577 -0.00634 2.60763 R24 2.61219 -0.00605 0.00000 -0.00558 -0.00607 2.60612 R25 2.02779 0.00069 0.00000 0.00120 0.00113 2.02893 R26 2.01835 -0.00572 0.00000 -0.00595 -0.00556 2.01278 R27 2.01850 -0.00582 0.00000 -0.00583 -0.00550 2.01299 R28 2.02754 0.00065 0.00000 0.00108 0.00100 2.02854 A1 2.06049 0.00055 0.00000 0.00299 0.00289 2.06338 A2 2.06071 0.00061 0.00000 0.00277 0.00268 2.06339 A3 1.73117 -0.00088 0.00000 -0.02222 -0.02206 1.70910 A4 1.70931 -0.00087 0.00000 -0.02084 -0.02070 1.68861 A5 2.16188 -0.00117 0.00000 -0.00602 -0.00598 2.15590 A6 1.95583 -0.00134 0.00000 -0.00526 -0.00551 1.95031 A7 1.96514 -0.00176 0.00000 -0.00577 -0.00608 1.95906 A8 1.08516 -0.00333 0.00000 -0.01916 -0.01950 1.06565 A9 2.11211 -0.00140 0.00000 -0.00482 -0.00532 2.10679 A10 2.12273 0.00212 0.00000 0.00468 0.00349 2.12622 A11 1.75501 -0.00035 0.00000 -0.00273 -0.00287 1.75213 A12 2.16298 -0.00019 0.00000 -0.00005 -0.00019 2.16279 A13 2.04665 -0.00096 0.00000 -0.00325 -0.00326 2.04339 A14 1.55223 0.00046 0.00000 -0.00015 0.00009 1.55231 A15 1.48065 0.00004 0.00000 0.00147 0.00165 1.48230 A16 1.02690 0.00349 0.00000 0.05246 0.05285 1.07976 A17 1.72244 0.00280 0.00000 0.05576 0.05549 1.77793 A18 0.75972 -0.00159 0.00000 -0.00040 -0.00076 0.75896 A19 1.65638 -0.00408 0.00000 -0.05163 -0.05151 1.60486 A20 2.12207 0.00193 0.00000 0.00453 0.00340 2.12547 A21 2.11377 -0.00144 0.00000 -0.00417 -0.00459 2.10918 A22 1.73601 -0.00017 0.00000 -0.00161 -0.00173 1.73428 A23 2.15032 -0.00006 0.00000 -0.00024 -0.00037 2.14995 A24 2.04610 -0.00072 0.00000 -0.00316 -0.00320 2.04290 A25 1.74474 0.00300 0.00000 0.05069 0.05047 1.79521 A26 1.06047 0.00360 0.00000 0.04834 0.04870 1.10917 A27 1.49415 0.00005 0.00000 0.00167 0.00181 1.49596 A28 1.52796 0.00059 0.00000 0.00161 0.00182 1.52978 A29 0.76445 -0.00155 0.00000 -0.00231 -0.00257 0.76188 A30 1.66324 -0.00414 0.00000 -0.04920 -0.04909 1.61416 A31 1.08552 -0.00333 0.00000 -0.01919 -0.01953 1.06599 A32 1.73143 -0.00089 0.00000 -0.02246 -0.02229 1.70914 A33 1.95991 -0.00164 0.00000 -0.00470 -0.00501 1.95490 A34 1.70844 -0.00086 0.00000 -0.02061 -0.02048 1.68796 A35 1.96164 -0.00147 0.00000 -0.00638 -0.00664 1.95500 A36 2.06047 0.00057 0.00000 0.00295 0.00284 2.06331 A37 2.06078 0.00060 0.00000 0.00283 0.00274 2.06352 A38 2.16184 -0.00118 0.00000 -0.00604 -0.00600 2.15584 A39 1.74747 -0.00015 0.00000 -0.00123 -0.00137 1.74610 A40 0.76166 -0.00164 0.00000 -0.00079 -0.00114 0.76052 A41 2.15709 -0.00004 0.00000 0.00115 0.00101 2.15810 A42 1.55804 0.00034 0.00000 -0.00123 -0.00100 1.55704 A43 1.02643 0.00353 0.00000 0.05283 0.05320 1.07963 A44 1.48807 -0.00012 0.00000 -0.00004 0.00015 1.48823 A45 1.72366 0.00282 0.00000 0.05580 0.05553 1.77919 A46 2.11195 -0.00144 0.00000 -0.00491 -0.00540 2.10655 A47 2.12320 0.00220 0.00000 0.00495 0.00371 2.12691 A48 2.04633 -0.00101 0.00000 -0.00346 -0.00345 2.04288 A49 1.65480 -0.00412 0.00000 -0.05151 -0.05141 1.60340 A50 1.74324 -0.00036 0.00000 -0.00306 -0.00319 1.74005 A51 0.76246 -0.00150 0.00000 -0.00192 -0.00219 0.76027 A52 1.74444 0.00298 0.00000 0.05059 0.05038 1.79482 A53 1.48618 0.00021 0.00000 0.00314 0.00326 1.48944 A54 2.15579 -0.00020 0.00000 -0.00140 -0.00152 2.15428 A55 1.06177 0.00356 0.00000 0.04793 0.04831 1.11008 A56 1.52172 0.00071 0.00000 0.00268 0.00290 1.52461 A57 2.12161 0.00185 0.00000 0.00424 0.00316 2.12477 A58 2.11396 -0.00141 0.00000 -0.00407 -0.00450 2.10946 A59 2.04639 -0.00066 0.00000 -0.00295 -0.00301 2.04339 A60 1.66407 -0.00410 0.00000 -0.04924 -0.04911 1.61495 D1 0.02173 0.00106 0.00000 0.02351 0.02336 0.04509 D2 3.09913 -0.00354 0.00000 -0.04088 -0.04107 3.05806 D3 -1.90320 0.00196 0.00000 0.02683 0.02718 -1.87602 D4 -1.93707 0.00190 0.00000 0.02847 0.02855 -1.90851 D5 -3.13565 0.00004 0.00000 0.00434 0.00406 -3.13159 D6 -0.05824 -0.00456 0.00000 -0.06005 -0.06038 -0.11862 D7 1.22261 0.00094 0.00000 0.00766 0.00787 1.23048 D8 1.18874 0.00088 0.00000 0.00930 0.00925 1.19799 D9 1.98754 -0.00072 0.00000 -0.00578 -0.00585 1.98169 D10 -1.21824 -0.00532 0.00000 -0.07017 -0.07029 -1.28853 D11 0.06261 0.00018 0.00000 -0.00246 -0.00204 0.06057 D12 0.02875 0.00012 0.00000 -0.00082 -0.00067 0.02808 D13 -3.10677 0.00353 0.00000 0.03748 0.03764 -3.06913 D14 -0.02018 -0.00152 0.00000 -0.02476 -0.02464 -0.04482 D15 1.88250 -0.00213 0.00000 -0.02559 -0.02591 1.85659 D16 1.89242 -0.00201 0.00000 -0.02638 -0.02643 1.86599 D17 0.05061 0.00455 0.00000 0.05665 0.05695 0.10755 D18 3.13720 -0.00050 0.00000 -0.00559 -0.00533 3.13186 D19 -1.24331 -0.00112 0.00000 -0.00642 -0.00661 -1.24991 D20 -1.23339 -0.00099 0.00000 -0.00721 -0.00712 -1.24051 D21 1.17445 0.00565 0.00000 0.06966 0.06971 1.24416 D22 -2.02215 0.00060 0.00000 0.00742 0.00743 -2.01471 D23 -0.11946 -0.00002 0.00000 0.00659 0.00616 -0.11330 D24 -0.10955 0.00011 0.00000 0.00580 0.00565 -0.10390 D25 -3.08744 -0.00008 0.00000 -0.01577 -0.01573 -3.10317 D26 -0.89348 -0.00078 0.00000 -0.02931 -0.02897 -0.92245 D27 -1.44380 -0.00102 0.00000 -0.03036 -0.02990 -1.47370 D28 3.12371 0.00017 0.00000 0.01247 0.01243 3.13614 D29 0.94772 0.00064 0.00000 0.02361 0.02336 0.97108 D30 1.44397 0.00100 0.00000 0.02849 0.02806 1.47202 D31 1.04406 0.00418 0.00000 0.04466 0.04440 1.08846 D32 -2.15942 -0.00028 0.00000 -0.01749 -0.01789 -2.17731 D33 -0.93136 0.00381 0.00000 0.02502 0.02339 -0.90796 D34 -0.61232 0.00107 0.00000 0.01227 0.01181 -0.60051 D35 -0.89125 -0.00159 0.00000 -0.00992 -0.00999 -0.90124 D36 -1.44437 -0.00106 0.00000 -0.03013 -0.02970 -1.47407 D37 -3.08693 -0.00012 0.00000 -0.01591 -0.01588 -3.10281 D38 -0.89532 -0.00077 0.00000 -0.02879 -0.02848 -0.92380 D39 -1.04308 -0.00416 0.00000 -0.04213 -0.04191 -1.08498 D40 2.15148 0.00073 0.00000 0.01784 0.01817 2.16965 D41 0.57768 -0.00075 0.00000 -0.00962 -0.00928 0.56840 D42 0.93111 -0.00335 0.00000 -0.02323 -0.02185 0.90926 D43 0.94860 0.00131 0.00000 0.00616 0.00614 0.95474 D44 1.44277 0.00096 0.00000 0.02877 0.02831 1.47108 D45 3.12328 0.00013 0.00000 0.01237 0.01234 3.13562 D46 0.94520 0.00065 0.00000 0.02414 0.02386 0.96906 D47 0.06254 0.00019 0.00000 -0.00244 -0.00201 0.06053 D48 0.02888 0.00014 0.00000 -0.00079 -0.00063 0.02825 D49 1.99089 -0.00077 0.00000 -0.00634 -0.00641 1.98448 D50 -1.21523 -0.00543 0.00000 -0.07102 -0.07114 -1.28637 D51 -1.90647 0.00205 0.00000 0.02752 0.02788 -1.87859 D52 -1.94013 0.00200 0.00000 0.02917 0.02926 -1.91087 D53 0.02188 0.00108 0.00000 0.02362 0.02348 0.04536 D54 3.09895 -0.00357 0.00000 -0.04105 -0.04125 3.05770 D55 1.21927 0.00103 0.00000 0.00833 0.00855 1.22782 D56 1.18562 0.00098 0.00000 0.00997 0.00993 1.19554 D57 -3.13556 0.00007 0.00000 0.00443 0.00415 -3.13142 D58 -0.05849 -0.00459 0.00000 -0.06025 -0.06058 -0.11908 D59 -0.11996 -0.00001 0.00000 0.00665 0.00623 -0.11373 D60 -0.10999 0.00013 0.00000 0.00589 0.00574 -0.10426 D61 1.17788 0.00554 0.00000 0.06879 0.06883 1.24672 D62 -2.01830 0.00054 0.00000 0.00685 0.00687 -2.01143 D63 1.87834 -0.00204 0.00000 -0.02487 -0.02518 1.85316 D64 1.88831 -0.00191 0.00000 -0.02563 -0.02567 1.86264 D65 -3.10700 0.00350 0.00000 0.03727 0.03742 -3.06958 D66 -0.02000 -0.00150 0.00000 -0.02466 -0.02454 -0.04454 D67 -1.24740 -0.00103 0.00000 -0.00567 -0.00585 -1.25325 D68 -1.23743 -0.00089 0.00000 -0.00643 -0.00634 -1.24377 D69 0.05045 0.00452 0.00000 0.05647 0.05676 0.10720 D70 3.13745 -0.00048 0.00000 -0.00546 -0.00521 3.13224 D71 -0.92968 0.00379 0.00000 0.02464 0.02303 -0.90665 D72 -0.60964 0.00099 0.00000 0.01164 0.01119 -0.59845 D73 1.03806 0.00433 0.00000 0.04599 0.04574 1.08380 D74 -2.16574 -0.00018 0.00000 -0.01642 -0.01683 -2.18256 D75 0.57995 -0.00082 0.00000 -0.01014 -0.00979 0.57016 D76 0.93200 -0.00335 0.00000 -0.02345 -0.02206 0.90994 D77 -1.04960 -0.00400 0.00000 -0.04076 -0.04052 -1.09011 D78 2.14456 0.00084 0.00000 0.01893 0.01927 2.16383 Item Value Threshold Converged? Maximum Force 0.008772 0.000450 NO RMS Force 0.002891 0.000300 NO Maximum Displacement 0.071065 0.001800 NO RMS Displacement 0.015851 0.001200 NO Predicted change in Energy=-1.194070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027849 0.943308 -0.197379 2 1 0 0.009896 1.620697 -1.032862 3 6 0 1.252800 0.496562 0.254302 4 1 0 2.163470 0.850091 -0.190854 5 1 0 1.342652 -0.114446 1.122060 6 6 0 -1.176052 0.537099 0.338897 7 1 0 -1.224339 -0.079900 1.205929 8 1 0 -2.104700 0.919529 -0.040515 9 6 0 -0.017164 -1.972280 0.060700 10 1 0 -0.022012 -2.648914 0.896973 11 6 0 1.201596 -1.574609 -0.449789 12 1 0 2.117677 -1.964924 -0.048294 13 1 0 1.274819 -0.967421 -1.321821 14 6 0 -1.228136 -1.517796 -0.417745 15 1 0 -1.292417 -0.898539 -1.282097 16 1 0 -2.152129 -1.862497 0.006205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075737 0.000000 3 C 1.379893 2.113121 0.000000 4 H 2.137665 2.437354 1.073530 0.000000 5 H 2.142072 3.070936 1.065086 1.824230 0.000000 6 C 1.379121 2.112435 2.430663 3.395734 2.716934 7 H 2.141075 3.070432 2.715533 3.780627 2.568593 8 H 2.138443 2.438834 3.396855 4.271382 3.782185 9 C 2.927334 3.755808 2.783068 3.575503 2.535178 10 H 3.755550 4.685601 3.454300 4.266466 2.887299 11 C 2.789498 3.459783 2.188175 2.621339 2.150042 12 H 3.584331 4.274201 2.626497 2.818995 2.322641 13 H 2.543657 2.895148 2.151254 2.317788 2.589348 14 C 2.771840 3.429466 3.265628 4.142628 3.308979 15 H 2.512392 2.846873 3.284045 4.023888 3.652172 16 H 3.558974 4.229262 4.149729 5.101114 4.063780 6 7 8 9 10 6 C 0.000000 7 H 1.065253 0.000000 8 H 1.073589 1.824148 0.000000 9 C 2.778021 2.519905 3.567998 0.000000 10 H 3.434230 2.853222 4.236774 1.075736 0.000000 11 C 3.276362 3.295561 4.161709 1.379898 2.113083 12 H 4.154358 4.036764 5.113570 2.137634 2.437138 13 H 3.320894 3.663742 4.077190 2.142505 3.071195 14 C 2.190391 2.168842 2.617484 1.379101 2.112497 15 H 2.168459 2.620129 2.346636 2.140629 3.070193 16 H 2.611795 2.340467 2.782822 2.138480 2.439122 11 12 13 14 15 11 C 0.000000 12 H 1.073661 0.000000 13 H 1.065119 1.824087 0.000000 14 C 2.430608 3.395715 2.717546 0.000000 15 H 2.714757 3.779971 2.568467 1.065231 0.000000 16 H 3.396805 4.271382 3.782696 1.073459 1.824292 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443521 0.024297 0.241102 2 1 0 2.054065 0.027138 1.126786 3 6 0 1.032033 1.237473 -0.271720 4 1 0 1.349119 2.158962 0.178592 5 1 0 0.490107 1.305960 -1.186069 6 6 0 1.081254 -1.192556 -0.297421 7 1 0 0.533426 -1.262172 -1.208356 8 1 0 1.433952 -2.111319 0.131613 9 6 0 -1.443214 -0.034411 -0.241185 10 1 0 -2.052923 -0.060062 -1.127078 11 6 0 -1.087472 1.196689 0.270634 12 1 0 -1.446308 2.102366 -0.180736 13 1 0 -0.549837 1.291322 1.185222 14 6 0 -1.026101 -1.232983 0.298594 15 1 0 -0.475710 -1.275960 1.209603 16 1 0 -1.336019 -2.167286 -0.129594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6126222 3.7506796 2.3287690 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4198596060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.577568282 A.U. after 12 cycles Convg = 0.2008D-08 -V/T = 2.0013 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 0.002317492 0.020717021 0.020813093 2 1 -0.000095301 -0.002213720 -0.002027728 3 6 -0.005158178 -0.016093136 -0.001613541 4 1 -0.000051896 0.000542785 0.001839037 5 1 0.001929568 0.021615640 0.015901987 6 6 0.003362664 -0.018705453 -0.003516483 7 1 -0.000206267 0.021133527 0.015832034 8 1 0.000331240 0.000896067 0.001956585 9 6 0.000147373 -0.020786784 -0.020877360 10 1 0.000099546 0.002212842 0.002025558 11 6 -0.004806327 0.016433726 0.001861153 12 1 -0.000210356 -0.000282361 -0.001676502 13 1 0.000219543 -0.021536638 -0.015903835 14 6 0.003879023 0.018425112 0.003325138 15 1 -0.001892509 -0.021181459 -0.015798088 16 1 0.000134384 -0.001177168 -0.002141049 ------------------------------------------------------------------- Cartesian Forces: Max 0.021615640 RMS 0.011119487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007378505 RMS 0.002334158 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02295 0.00244 0.00288 0.00631 0.00940 Eigenvalues --- 0.00956 0.01128 0.01221 0.01282 0.01316 Eigenvalues --- 0.01372 0.01476 0.01501 0.01606 0.01924 Eigenvalues --- 0.02047 0.02071 0.02247 0.03694 0.04263 Eigenvalues --- 0.05562 0.06916 0.07997 0.08073 0.08712 Eigenvalues --- 0.08729 0.08903 0.10676 0.23719 0.24426 Eigenvalues --- 0.27095 0.29132 0.29314 0.31984 0.32190 Eigenvalues --- 0.32410 0.35602 0.36584 0.38849 0.39433 Eigenvalues --- 0.40205 0.41667 Eigenvectors required to have negative eigenvalues: R16 R8 R9 R21 R11 1 -0.29511 0.28452 0.23715 -0.23659 0.23423 R18 A45 A17 A25 A52 1 -0.23354 -0.13113 -0.13084 0.13031 0.13005 RFO step: Lambda0=4.619712844D-06 Lambda=-2.48531643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.01579916 RMS(Int)= 0.00055988 Iteration 2 RMS(Cart)= 0.00038946 RMS(Int)= 0.00038088 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00038088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 0.00018 0.00000 -0.00012 -0.00012 2.03272 R2 2.60762 -0.00386 0.00000 -0.00254 -0.00313 2.60449 R3 2.60616 -0.00298 0.00000 -0.00187 -0.00243 2.60373 R4 4.80682 0.00480 0.00000 0.06587 0.06604 4.87286 R5 4.74773 0.00536 0.00000 0.06903 0.06920 4.81693 R6 2.02868 0.00040 0.00000 0.00105 0.00102 2.02970 R7 2.01272 -0.00314 0.00000 -0.00222 -0.00184 2.01089 R8 4.13505 -0.00047 0.00000 -0.03107 -0.03095 4.10410 R9 4.96336 -0.00052 0.00000 -0.02980 -0.02998 4.93339 R10 4.06528 0.00738 0.00000 0.08841 0.08853 4.15382 R11 4.95361 -0.00035 0.00000 -0.02780 -0.02796 4.92566 R12 4.79079 0.00513 0.00000 0.06907 0.06924 4.86003 R13 4.06299 0.00737 0.00000 0.08849 0.08861 4.15160 R14 2.01304 -0.00317 0.00000 -0.00213 -0.00176 2.01127 R15 2.02879 0.00047 0.00000 0.00101 0.00098 2.02977 R16 4.13924 -0.00097 0.00000 -0.03156 -0.03143 4.10781 R17 4.09779 0.00684 0.00000 0.08329 0.08341 4.18120 R18 4.93558 -0.00042 0.00000 -0.02422 -0.02438 4.91120 R19 4.76193 0.00505 0.00000 0.06600 0.06618 4.82811 R20 4.09852 0.00686 0.00000 0.08339 0.08351 4.18203 R21 4.94633 -0.00060 0.00000 -0.02633 -0.02649 4.91983 R22 2.03285 0.00018 0.00000 -0.00012 -0.00012 2.03272 R23 2.60763 -0.00383 0.00000 -0.00253 -0.00313 2.60450 R24 2.60612 -0.00302 0.00000 -0.00187 -0.00243 2.60369 R25 2.02893 0.00045 0.00000 0.00106 0.00104 2.02997 R26 2.01278 -0.00313 0.00000 -0.00221 -0.00183 2.01095 R27 2.01299 -0.00318 0.00000 -0.00214 -0.00177 2.01123 R28 2.02854 0.00042 0.00000 0.00099 0.00095 2.02950 A1 2.06338 0.00041 0.00000 0.00265 0.00252 2.06591 A2 2.06339 0.00042 0.00000 0.00227 0.00214 2.06553 A3 1.70910 -0.00104 0.00000 -0.02329 -0.02311 1.68599 A4 1.68861 -0.00102 0.00000 -0.02257 -0.02237 1.66624 A5 2.15590 -0.00086 0.00000 -0.00561 -0.00560 2.15030 A6 1.95031 -0.00089 0.00000 -0.00554 -0.00586 1.94445 A7 1.95906 -0.00118 0.00000 -0.00696 -0.00731 1.95176 A8 1.06565 -0.00227 0.00000 -0.01859 -0.01894 1.04671 A9 2.10679 -0.00089 0.00000 -0.00349 -0.00398 2.10281 A10 2.12622 0.00111 0.00000 0.00070 -0.00051 2.12571 A11 1.75213 -0.00028 0.00000 -0.00227 -0.00238 1.74975 A12 2.16279 -0.00012 0.00000 0.00081 0.00072 2.16352 A13 2.04339 -0.00066 0.00000 -0.00411 -0.00417 2.03922 A14 1.55231 0.00018 0.00000 -0.00137 -0.00115 1.55116 A15 1.48230 0.00008 0.00000 0.00220 0.00234 1.48464 A16 1.07976 0.00343 0.00000 0.05361 0.05395 1.13371 A17 1.77793 0.00303 0.00000 0.05599 0.05574 1.83367 A18 0.75896 -0.00092 0.00000 0.00002 -0.00034 0.75863 A19 1.60486 -0.00356 0.00000 -0.05102 -0.05093 1.55393 A20 2.12547 0.00103 0.00000 0.00075 -0.00050 2.12497 A21 2.10918 -0.00094 0.00000 -0.00344 -0.00391 2.10527 A22 1.73428 -0.00011 0.00000 -0.00037 -0.00047 1.73381 A23 2.14995 0.00001 0.00000 0.00182 0.00175 2.15170 A24 2.04290 -0.00052 0.00000 -0.00372 -0.00383 2.03907 A25 1.79521 0.00311 0.00000 0.05370 0.05347 1.84869 A26 1.10917 0.00344 0.00000 0.05143 0.05175 1.16092 A27 1.49596 0.00009 0.00000 0.00227 0.00239 1.49836 A28 1.52978 0.00032 0.00000 0.00040 0.00062 1.53040 A29 0.76188 -0.00091 0.00000 -0.00090 -0.00121 0.76067 A30 1.61416 -0.00361 0.00000 -0.05052 -0.05042 1.56373 A31 1.06599 -0.00227 0.00000 -0.01862 -0.01898 1.04701 A32 1.70914 -0.00104 0.00000 -0.02348 -0.02328 1.68586 A33 1.95490 -0.00109 0.00000 -0.00597 -0.00631 1.94859 A34 1.68796 -0.00101 0.00000 -0.02238 -0.02219 1.66577 A35 1.95500 -0.00099 0.00000 -0.00659 -0.00690 1.94810 A36 2.06331 0.00042 0.00000 0.00261 0.00248 2.06580 A37 2.06352 0.00041 0.00000 0.00230 0.00218 2.06570 A38 2.15584 -0.00086 0.00000 -0.00561 -0.00560 2.15023 A39 1.74610 -0.00013 0.00000 -0.00092 -0.00103 1.74507 A40 0.76052 -0.00095 0.00000 -0.00032 -0.00067 0.75985 A41 2.15810 0.00000 0.00000 0.00188 0.00179 2.15989 A42 1.55704 0.00009 0.00000 -0.00236 -0.00215 1.55489 A43 1.07963 0.00346 0.00000 0.05391 0.05423 1.13386 A44 1.48823 -0.00004 0.00000 0.00083 0.00100 1.48923 A45 1.77919 0.00303 0.00000 0.05599 0.05574 1.83492 A46 2.10655 -0.00092 0.00000 -0.00353 -0.00401 2.10254 A47 2.12691 0.00115 0.00000 0.00079 -0.00047 2.12644 A48 2.04288 -0.00069 0.00000 -0.00420 -0.00425 2.03863 A49 1.60340 -0.00358 0.00000 -0.05086 -0.05079 1.55261 A50 1.74005 -0.00025 0.00000 -0.00168 -0.00179 1.73826 A51 0.76027 -0.00087 0.00000 -0.00055 -0.00086 0.75940 A52 1.79482 0.00309 0.00000 0.05363 0.05340 1.84822 A53 1.48944 0.00022 0.00000 0.00366 0.00377 1.49321 A54 2.15428 -0.00010 0.00000 0.00079 0.00072 2.15499 A55 1.11008 0.00341 0.00000 0.05107 0.05141 1.16149 A56 1.52461 0.00042 0.00000 0.00143 0.00165 1.52627 A57 2.12477 0.00098 0.00000 0.00065 -0.00056 2.12421 A58 2.10946 -0.00092 0.00000 -0.00340 -0.00389 2.10557 A59 2.04339 -0.00049 0.00000 -0.00360 -0.00373 2.03965 A60 1.61495 -0.00358 0.00000 -0.05061 -0.05049 1.56446 D1 0.04509 0.00120 0.00000 0.02601 0.02588 0.07097 D2 3.05806 -0.00308 0.00000 -0.03932 -0.03941 3.01865 D3 -1.87602 0.00187 0.00000 0.02899 0.02932 -1.84671 D4 -1.90851 0.00189 0.00000 0.03071 0.03078 -1.87774 D5 -3.13159 0.00002 0.00000 0.00234 0.00205 -3.12954 D6 -0.11862 -0.00425 0.00000 -0.06299 -0.06323 -0.18185 D7 1.23048 0.00070 0.00000 0.00532 0.00549 1.23597 D8 1.19799 0.00072 0.00000 0.00703 0.00695 1.20494 D9 1.98169 -0.00052 0.00000 -0.00567 -0.00569 1.97599 D10 -1.28853 -0.00479 0.00000 -0.07100 -0.07098 -1.35951 D11 0.06057 0.00016 0.00000 -0.00269 -0.00225 0.05832 D12 0.02808 0.00017 0.00000 -0.00097 -0.00079 0.02729 D13 -3.06913 0.00307 0.00000 0.03841 0.03849 -3.03064 D14 -0.04482 -0.00155 0.00000 -0.02829 -0.02816 -0.07298 D15 1.85659 -0.00197 0.00000 -0.02840 -0.02872 1.82788 D16 1.86599 -0.00192 0.00000 -0.02924 -0.02929 1.83671 D17 0.10755 0.00424 0.00000 0.06208 0.06230 0.16985 D18 3.13186 -0.00038 0.00000 -0.00463 -0.00435 3.12751 D19 -1.24991 -0.00080 0.00000 -0.00473 -0.00491 -1.25482 D20 -1.24051 -0.00075 0.00000 -0.00557 -0.00547 -1.24599 D21 1.24416 0.00504 0.00000 0.07285 0.07279 1.31695 D22 -2.01471 0.00043 0.00000 0.00614 0.00614 -2.00858 D23 -0.11330 0.00001 0.00000 0.00604 0.00558 -0.10772 D24 -0.10390 0.00006 0.00000 0.00520 0.00501 -0.09889 D25 -3.10317 -0.00045 0.00000 -0.01566 -0.01570 -3.11887 D26 -0.92245 -0.00112 0.00000 -0.03005 -0.02977 -0.95222 D27 -1.47370 -0.00130 0.00000 -0.03083 -0.03043 -1.50413 D28 3.13614 0.00048 0.00000 0.01404 0.01409 -3.13296 D29 0.97108 0.00095 0.00000 0.02595 0.02574 0.99682 D30 1.47202 0.00127 0.00000 0.02967 0.02930 1.50133 D31 1.08846 0.00346 0.00000 0.04397 0.04356 1.13202 D32 -2.17731 -0.00069 0.00000 -0.01907 -0.01947 -2.19678 D33 -0.90796 0.00243 0.00000 0.01967 0.01824 -0.88972 D34 -0.60051 0.00081 0.00000 0.01126 0.01083 -0.58968 D35 -0.90124 -0.00118 0.00000 -0.00865 -0.00870 -0.90994 D36 -1.47407 -0.00132 0.00000 -0.03060 -0.03022 -1.50429 D37 -3.10281 -0.00048 0.00000 -0.01573 -0.01578 -3.11859 D38 -0.92380 -0.00110 0.00000 -0.02957 -0.02931 -0.95311 D39 -1.08498 -0.00349 0.00000 -0.04420 -0.04380 -1.12878 D40 2.16965 0.00099 0.00000 0.02008 0.02047 2.19012 D41 0.56840 -0.00059 0.00000 -0.00942 -0.00906 0.55934 D42 0.90926 -0.00219 0.00000 -0.01879 -0.01747 0.89179 D43 0.95474 0.00094 0.00000 0.00526 0.00531 0.96005 D44 1.47108 0.00125 0.00000 0.02998 0.02959 1.50067 D45 3.13562 0.00046 0.00000 0.01405 0.01409 -3.13348 D46 0.96906 0.00096 0.00000 0.02648 0.02624 0.99531 D47 0.06053 0.00016 0.00000 -0.00269 -0.00224 0.05829 D48 0.02825 0.00019 0.00000 -0.00098 -0.00080 0.02745 D49 1.98448 -0.00056 0.00000 -0.00622 -0.00624 1.97824 D50 -1.28637 -0.00488 0.00000 -0.07178 -0.07176 -1.35812 D51 -1.87859 0.00194 0.00000 0.02961 0.02995 -1.84864 D52 -1.91087 0.00197 0.00000 0.03132 0.03139 -1.87948 D53 0.04536 0.00122 0.00000 0.02608 0.02595 0.07131 D54 3.05770 -0.00310 0.00000 -0.03948 -0.03957 3.01813 D55 1.22782 0.00077 0.00000 0.00594 0.00612 1.23394 D56 1.19554 0.00079 0.00000 0.00764 0.00756 1.20311 D57 -3.13142 0.00004 0.00000 0.00240 0.00212 -3.12929 D58 -0.11908 -0.00427 0.00000 -0.06316 -0.06340 -0.18247 D59 -0.11373 0.00002 0.00000 0.00609 0.00564 -0.10809 D60 -0.10426 0.00007 0.00000 0.00526 0.00508 -0.09918 D61 1.24672 0.00495 0.00000 0.07203 0.07198 1.31870 D62 -2.01143 0.00038 0.00000 0.00555 0.00555 -2.00588 D63 1.85316 -0.00189 0.00000 -0.02772 -0.02803 1.82512 D64 1.86264 -0.00184 0.00000 -0.02855 -0.02860 1.83404 D65 -3.06958 0.00304 0.00000 0.03822 0.03830 -3.03127 D66 -0.04454 -0.00154 0.00000 -0.02826 -0.02813 -0.07267 D67 -1.25325 -0.00072 0.00000 -0.00405 -0.00421 -1.25746 D68 -1.24377 -0.00067 0.00000 -0.00488 -0.00478 -1.24855 D69 0.10720 0.00421 0.00000 0.06190 0.06212 0.16933 D70 3.13224 -0.00036 0.00000 -0.00459 -0.00431 3.12793 D71 -0.90665 0.00241 0.00000 0.01933 0.01793 -0.88872 D72 -0.59845 0.00076 0.00000 0.01073 0.01032 -0.58813 D73 1.08380 0.00358 0.00000 0.04520 0.04479 1.12859 D74 -2.18256 -0.00060 0.00000 -0.01805 -0.01845 -2.20101 D75 0.57016 -0.00064 0.00000 -0.00986 -0.00949 0.56067 D76 0.90994 -0.00220 0.00000 -0.01898 -0.01765 0.89229 D77 -1.09011 -0.00336 0.00000 -0.04290 -0.04249 -1.13261 D78 2.16383 0.00109 0.00000 0.02119 0.02157 2.18540 Item Value Threshold Converged? Maximum Force 0.007379 0.000450 NO RMS Force 0.002334 0.000300 NO Maximum Displacement 0.069685 0.001800 NO RMS Displacement 0.015825 0.001200 NO Predicted change in Energy=-1.064671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028713 0.936088 -0.188704 2 1 0 0.010584 1.600582 -1.034392 3 6 0 1.249982 0.485118 0.263690 4 1 0 2.160923 0.843460 -0.178355 5 1 0 1.341359 -0.082795 1.158936 6 6 0 -1.172693 0.525014 0.346149 7 1 0 -1.220128 -0.049857 1.240605 8 1 0 -2.100664 0.913459 -0.030268 9 6 0 -0.017301 -1.965080 0.052000 10 1 0 -0.021099 -2.628847 0.898444 11 6 0 1.197810 -1.562340 -0.458736 12 1 0 2.113938 -1.957035 -0.060170 13 1 0 1.269462 -0.998306 -1.358264 14 6 0 -1.225668 -1.506511 -0.425422 15 1 0 -1.292137 -0.929262 -1.317100 16 1 0 -2.149271 -1.857727 -0.004706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075671 0.000000 3 C 1.378235 2.113145 0.000000 4 H 2.134246 2.435157 1.074070 0.000000 5 H 2.139461 3.068453 1.064115 1.821532 0.000000 6 C 1.377834 2.112554 2.424407 3.389618 2.711183 7 H 2.138834 3.068258 2.709613 3.773986 2.563000 8 H 2.135383 2.436755 3.390681 4.264734 3.775480 9 C 2.911499 3.727595 2.766638 3.561688 2.571820 10 H 3.727349 4.650261 3.422767 4.240004 2.899401 11 C 2.771614 3.427092 2.171798 2.606545 2.196935 12 H 3.568591 4.246156 2.610635 2.803382 2.365559 13 H 2.578606 2.905837 2.198104 2.361990 2.679482 14 C 2.756047 3.398999 3.251201 4.129456 3.335683 15 H 2.549010 2.859566 3.310851 4.045109 3.712487 16 H 3.547234 4.205369 4.137135 5.089631 4.085210 6 7 8 9 10 6 C 0.000000 7 H 1.064320 0.000000 8 H 1.074108 1.821658 0.000000 9 C 2.760801 2.554927 3.554315 0.000000 10 H 3.402652 2.864600 4.211298 1.075671 0.000000 11 C 3.259475 3.319908 4.146456 1.378240 2.113082 12 H 4.138552 4.055285 5.099363 2.134204 2.434883 13 H 3.345094 3.721791 4.095872 2.139919 3.068703 14 C 2.173758 2.213033 2.603463 1.377813 2.112639 15 H 2.212597 2.705622 2.388572 2.138354 3.068022 16 H 2.598896 2.383800 2.771730 2.135425 2.437093 11 12 13 14 15 11 C 0.000000 12 H 1.074212 0.000000 13 H 1.064151 1.821360 0.000000 14 C 2.424350 3.389594 2.711852 0.000000 15 H 2.708765 3.773266 2.562860 1.064295 0.000000 16 H 3.390627 4.264727 3.776037 1.073963 1.821840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434189 0.019724 0.249106 2 1 0 2.020313 0.020081 1.151064 3 6 0 1.029056 1.230881 -0.269061 4 1 0 1.349072 2.151240 0.182774 5 1 0 0.543772 1.302549 -1.213361 6 6 0 1.069109 -1.193073 -0.293358 7 1 0 0.576419 -1.260157 -1.234386 8 1 0 1.419618 -2.112664 0.136994 9 6 0 -1.433938 -0.029100 -0.249187 10 1 0 -2.019334 -0.051396 -1.151341 11 6 0 -1.074961 1.196861 0.268211 12 1 0 -1.429749 2.104119 -0.184490 13 1 0 -0.593448 1.288280 1.212778 14 6 0 -1.023438 -1.226801 0.294293 15 1 0 -0.528464 -1.273656 1.235319 16 1 0 -1.338301 -2.159345 -0.135383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6150255 3.7841836 2.3507836 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7958030609 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.588112903 A.U. after 11 cycles Convg = 0.7397D-08 -V/T = 2.0013 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 0.001761670 0.020100503 0.018438039 2 1 -0.000093848 -0.002486206 -0.002115754 3 6 -0.002373312 -0.016176470 -0.002599194 4 1 -0.000092665 0.000081410 0.001812182 5 1 0.001536259 0.018402190 0.014375648 6 6 0.000930616 -0.018052654 -0.004227578 7 1 -0.000047134 0.018002441 0.014281258 8 1 0.000352144 0.000372437 0.001864484 9 6 -0.000180492 -0.020147725 -0.018479542 10 1 0.000106623 0.002484650 0.002112960 11 6 -0.001888947 0.016344138 0.002701919 12 1 -0.000240260 0.000143060 -0.001684099 13 1 0.000036481 -0.018334295 -0.014359172 14 6 0.001548451 0.017924523 0.004160183 15 1 -0.001527903 -0.018042140 -0.014269111 16 1 0.000172317 -0.000615861 -0.002012223 ------------------------------------------------------------------- Cartesian Forces: Max 0.020147725 RMS 0.010121628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006110197 RMS 0.001966614 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02290 0.00287 0.00379 0.00630 0.00937 Eigenvalues --- 0.00955 0.01125 0.01219 0.01282 0.01316 Eigenvalues --- 0.01370 0.01475 0.01499 0.01604 0.01930 Eigenvalues --- 0.02044 0.02069 0.02244 0.03671 0.04245 Eigenvalues --- 0.05526 0.06891 0.07937 0.08002 0.08676 Eigenvalues --- 0.08698 0.08881 0.10635 0.23672 0.24299 Eigenvalues --- 0.27014 0.28966 0.29256 0.31849 0.32095 Eigenvalues --- 0.32305 0.35522 0.36547 0.38845 0.39422 Eigenvalues --- 0.40121 0.41687 Eigenvectors required to have negative eigenvalues: R16 R8 R9 R21 R11 1 -0.29555 0.28455 0.23756 -0.23737 0.23461 R18 A45 A25 A17 A52 1 -0.23429 -0.12940 0.12912 -0.12909 0.12883 RFO step: Lambda0=2.101698842D-06 Lambda=-2.13158783D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.01570579 RMS(Int)= 0.00056694 Iteration 2 RMS(Cart)= 0.00040166 RMS(Int)= 0.00038265 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00038265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03272 0.00013 0.00000 -0.00019 -0.00019 2.03253 R2 2.60449 -0.00167 0.00000 -0.00018 -0.00083 2.60366 R3 2.60373 -0.00115 0.00000 0.00018 -0.00043 2.60329 R4 4.87286 0.00448 0.00000 0.06540 0.06565 4.93851 R5 4.81693 0.00487 0.00000 0.06880 0.06905 4.88598 R6 2.02970 0.00024 0.00000 0.00089 0.00089 2.03059 R7 2.01089 -0.00163 0.00000 0.00015 0.00054 2.01142 R8 4.10410 -0.00083 0.00000 -0.03645 -0.03638 4.06772 R9 4.93339 -0.00094 0.00000 -0.03553 -0.03572 4.89767 R10 4.15382 0.00611 0.00000 0.08361 0.08371 4.23753 R11 4.92566 -0.00079 0.00000 -0.03365 -0.03383 4.89183 R12 4.86003 0.00474 0.00000 0.06834 0.06858 4.92861 R13 4.15160 0.00611 0.00000 0.08375 0.08385 4.23545 R14 2.01127 -0.00165 0.00000 0.00018 0.00056 2.01183 R15 2.02977 0.00028 0.00000 0.00085 0.00085 2.03062 R16 4.10781 -0.00122 0.00000 -0.03770 -0.03762 4.07018 R17 4.18120 0.00568 0.00000 0.07854 0.07863 4.25983 R18 4.91120 -0.00082 0.00000 -0.03087 -0.03104 4.88016 R19 4.82811 0.00462 0.00000 0.06604 0.06630 4.89441 R20 4.18203 0.00569 0.00000 0.07859 0.07868 4.26071 R21 4.91983 -0.00098 0.00000 -0.03286 -0.03304 4.88679 R22 2.03272 0.00013 0.00000 -0.00019 -0.00019 2.03253 R23 2.60450 -0.00165 0.00000 -0.00018 -0.00082 2.60368 R24 2.60369 -0.00117 0.00000 0.00018 -0.00044 2.60325 R25 2.02997 0.00026 0.00000 0.00086 0.00087 2.03084 R26 2.01095 -0.00162 0.00000 0.00016 0.00054 2.01149 R27 2.01123 -0.00166 0.00000 0.00017 0.00055 2.01178 R28 2.02950 0.00026 0.00000 0.00086 0.00086 2.03036 A1 2.06591 0.00030 0.00000 0.00236 0.00220 2.06810 A2 2.06553 0.00029 0.00000 0.00206 0.00188 2.06741 A3 1.68599 -0.00105 0.00000 -0.02435 -0.02414 1.66185 A4 1.66624 -0.00103 0.00000 -0.02344 -0.02321 1.64303 A5 2.15030 -0.00065 0.00000 -0.00587 -0.00590 2.14440 A6 1.94445 -0.00065 0.00000 -0.00725 -0.00761 1.93685 A7 1.95176 -0.00087 0.00000 -0.00870 -0.00908 1.94268 A8 1.04671 -0.00159 0.00000 -0.01854 -0.01889 1.02782 A9 2.10281 -0.00057 0.00000 -0.00295 -0.00345 2.09936 A10 2.12571 0.00045 0.00000 -0.00272 -0.00398 2.12173 A11 1.74975 -0.00019 0.00000 -0.00094 -0.00103 1.74872 A12 2.16352 -0.00003 0.00000 0.00269 0.00265 2.16616 A13 2.03922 -0.00049 0.00000 -0.00506 -0.00518 2.03403 A14 1.55116 0.00002 0.00000 -0.00258 -0.00237 1.54879 A15 1.48464 0.00012 0.00000 0.00275 0.00287 1.48752 A16 1.13371 0.00319 0.00000 0.05486 0.05518 1.18889 A17 1.83367 0.00293 0.00000 0.05646 0.05623 1.88990 A18 0.75863 -0.00053 0.00000 0.00034 -0.00004 0.75859 A19 1.55393 -0.00304 0.00000 -0.05056 -0.05051 1.50342 A20 2.12497 0.00040 0.00000 -0.00274 -0.00406 2.12091 A21 2.10527 -0.00062 0.00000 -0.00297 -0.00347 2.10180 A22 1.73381 -0.00003 0.00000 0.00108 0.00101 1.73482 A23 2.15170 0.00009 0.00000 0.00392 0.00389 2.15559 A24 2.03907 -0.00041 0.00000 -0.00474 -0.00490 2.03417 A25 1.84869 0.00296 0.00000 0.05450 0.05429 1.90297 A26 1.16092 0.00317 0.00000 0.05278 0.05309 1.21400 A27 1.49836 0.00012 0.00000 0.00269 0.00279 1.50115 A28 1.53040 0.00014 0.00000 -0.00071 -0.00050 1.52989 A29 0.76067 -0.00053 0.00000 -0.00035 -0.00067 0.76000 A30 1.56373 -0.00308 0.00000 -0.05044 -0.05038 1.51335 A31 1.04701 -0.00159 0.00000 -0.01858 -0.01893 1.02808 A32 1.68586 -0.00106 0.00000 -0.02448 -0.02425 1.66160 A33 1.94859 -0.00079 0.00000 -0.00780 -0.00818 1.94041 A34 1.66577 -0.00102 0.00000 -0.02329 -0.02308 1.64269 A35 1.94810 -0.00073 0.00000 -0.00820 -0.00856 1.93954 A36 2.06580 0.00030 0.00000 0.00235 0.00217 2.06797 A37 2.06570 0.00029 0.00000 0.00207 0.00190 2.06760 A38 2.15023 -0.00065 0.00000 -0.00587 -0.00589 2.14434 A39 1.74507 -0.00007 0.00000 0.00026 0.00018 1.74525 A40 0.75985 -0.00056 0.00000 0.00003 -0.00033 0.75951 A41 2.15989 0.00006 0.00000 0.00363 0.00359 2.16349 A42 1.55489 -0.00006 0.00000 -0.00350 -0.00329 1.55160 A43 1.13386 0.00321 0.00000 0.05509 0.05540 1.18926 A44 1.48923 0.00002 0.00000 0.00152 0.00165 1.49088 A45 1.83492 0.00293 0.00000 0.05642 0.05619 1.89111 A46 2.10254 -0.00059 0.00000 -0.00296 -0.00344 2.09909 A47 2.12644 0.00047 0.00000 -0.00276 -0.00407 2.12237 A48 2.03863 -0.00050 0.00000 -0.00508 -0.00517 2.03346 A49 1.55261 -0.00305 0.00000 -0.05038 -0.05035 1.50226 A50 1.73826 -0.00015 0.00000 -0.00009 -0.00017 1.73809 A51 0.75940 -0.00050 0.00000 -0.00003 -0.00037 0.75904 A52 1.84822 0.00296 0.00000 0.05446 0.05425 1.90247 A53 1.49321 0.00022 0.00000 0.00397 0.00406 1.49728 A54 2.15499 0.00000 0.00000 0.00301 0.00298 2.15797 A55 1.16149 0.00315 0.00000 0.05248 0.05280 1.21428 A56 1.52627 0.00022 0.00000 0.00025 0.00047 1.52673 A57 2.12421 0.00038 0.00000 -0.00270 -0.00398 2.12023 A58 2.10557 -0.00061 0.00000 -0.00297 -0.00348 2.10209 A59 2.03965 -0.00039 0.00000 -0.00471 -0.00490 2.03476 A60 1.56446 -0.00307 0.00000 -0.05054 -0.05047 1.51399 D1 0.07097 0.00127 0.00000 0.02934 0.02920 0.10017 D2 3.01865 -0.00259 0.00000 -0.03790 -0.03791 2.98074 D3 -1.84671 0.00176 0.00000 0.03180 0.03211 -1.81460 D4 -1.87774 0.00182 0.00000 0.03363 0.03370 -1.84404 D5 -3.12954 -0.00003 0.00000 0.00018 -0.00012 -3.12966 D6 -0.18185 -0.00389 0.00000 -0.06707 -0.06724 -0.24909 D7 1.23597 0.00046 0.00000 0.00263 0.00278 1.23875 D8 1.20494 0.00052 0.00000 0.00446 0.00437 1.20932 D9 1.97599 -0.00034 0.00000 -0.00452 -0.00451 1.97148 D10 -1.35951 -0.00419 0.00000 -0.07176 -0.07163 -1.43113 D11 0.05832 0.00016 0.00000 -0.00206 -0.00161 0.05671 D12 0.02729 0.00022 0.00000 -0.00023 -0.00002 0.02727 D13 -3.03064 0.00260 0.00000 0.03755 0.03756 -2.99308 D14 -0.07298 -0.00154 0.00000 -0.03151 -0.03137 -0.10436 D15 1.82788 -0.00182 0.00000 -0.03106 -0.03137 1.79651 D16 1.83671 -0.00182 0.00000 -0.03188 -0.03192 1.80478 D17 0.16985 0.00389 0.00000 0.06671 0.06686 0.23672 D18 3.12751 -0.00025 0.00000 -0.00235 -0.00207 3.12544 D19 -1.25482 -0.00052 0.00000 -0.00191 -0.00207 -1.25688 D20 -1.24599 -0.00052 0.00000 -0.00272 -0.00262 -1.24861 D21 1.31695 0.00442 0.00000 0.07429 0.07412 1.39107 D22 -2.00858 0.00028 0.00000 0.00523 0.00519 -2.00339 D23 -0.10772 0.00000 0.00000 0.00567 0.00519 -0.10253 D24 -0.09889 0.00000 0.00000 0.00486 0.00464 -0.09425 D25 -3.11887 -0.00064 0.00000 -0.01597 -0.01609 -3.13496 D26 -0.95222 -0.00125 0.00000 -0.03086 -0.03060 -0.98281 D27 -1.50413 -0.00137 0.00000 -0.03084 -0.03049 -1.53462 D28 -3.13296 0.00063 0.00000 0.01429 0.01440 -3.11856 D29 0.99682 0.00109 0.00000 0.02680 0.02660 1.02342 D30 1.50133 0.00134 0.00000 0.02997 0.02965 1.53098 D31 1.13202 0.00285 0.00000 0.04439 0.04385 1.17586 D32 -2.19678 -0.00089 0.00000 -0.02032 -0.02071 -2.21749 D33 -0.88972 0.00151 0.00000 0.01520 0.01392 -0.87580 D34 -0.58968 0.00062 0.00000 0.01054 0.01014 -0.57954 D35 -0.90994 -0.00088 0.00000 -0.00807 -0.00815 -0.91809 D36 -1.50429 -0.00138 0.00000 -0.03064 -0.03030 -1.53459 D37 -3.11859 -0.00065 0.00000 -0.01600 -0.01611 -3.13470 D38 -0.95311 -0.00123 0.00000 -0.03043 -0.03019 -0.98330 D39 -1.12878 -0.00291 0.00000 -0.04509 -0.04454 -1.17332 D40 2.19012 0.00110 0.00000 0.02132 0.02171 2.21183 D41 0.55934 -0.00046 0.00000 -0.00887 -0.00850 0.55085 D42 0.89179 -0.00137 0.00000 -0.01472 -0.01351 0.87828 D43 0.96005 0.00068 0.00000 0.00444 0.00452 0.96456 D44 1.50067 0.00133 0.00000 0.03026 0.02992 1.53059 D45 -3.13348 0.00062 0.00000 0.01436 0.01446 -3.11902 D46 0.99531 0.00110 0.00000 0.02729 0.02707 1.02238 D47 0.05829 0.00016 0.00000 -0.00207 -0.00160 0.05668 D48 0.02745 0.00022 0.00000 -0.00026 -0.00004 0.02742 D49 1.97824 -0.00038 0.00000 -0.00506 -0.00505 1.97319 D50 -1.35812 -0.00426 0.00000 -0.07244 -0.07230 -1.43042 D51 -1.84864 0.00181 0.00000 0.03235 0.03267 -1.81598 D52 -1.87948 0.00188 0.00000 0.03417 0.03423 -1.84524 D53 0.07131 0.00128 0.00000 0.02936 0.02922 0.10053 D54 3.01813 -0.00261 0.00000 -0.03801 -0.03803 2.98010 D55 1.23394 0.00052 0.00000 0.00318 0.00334 1.23728 D56 1.20311 0.00058 0.00000 0.00500 0.00491 1.20802 D57 -3.12929 -0.00002 0.00000 0.00019 -0.00010 -3.12939 D58 -0.18247 -0.00390 0.00000 -0.06718 -0.06735 -0.24982 D59 -0.10809 0.00001 0.00000 0.00572 0.00525 -0.10285 D60 -0.09918 0.00001 0.00000 0.00490 0.00468 -0.09450 D61 1.31870 0.00435 0.00000 0.07358 0.07341 1.39211 D62 -2.00588 0.00023 0.00000 0.00464 0.00460 -2.00128 D63 1.82512 -0.00176 0.00000 -0.03045 -0.03074 1.79438 D64 1.83404 -0.00175 0.00000 -0.03127 -0.03131 1.80273 D65 -3.03127 0.00258 0.00000 0.03741 0.03742 -2.99385 D66 -0.07267 -0.00153 0.00000 -0.03153 -0.03139 -0.10405 D67 -1.25746 -0.00046 0.00000 -0.00129 -0.00143 -1.25890 D68 -1.24855 -0.00046 0.00000 -0.00211 -0.00200 -1.25055 D69 0.16933 0.00388 0.00000 0.06657 0.06673 0.23606 D70 3.12793 -0.00024 0.00000 -0.00237 -0.00208 3.12585 D71 -0.88872 0.00149 0.00000 0.01491 0.01365 -0.87507 D72 -0.58813 0.00058 0.00000 0.01011 0.00971 -0.57842 D73 1.12859 0.00295 0.00000 0.04548 0.04494 1.17353 D74 -2.20101 -0.00081 0.00000 -0.01934 -0.01974 -2.22075 D75 0.56067 -0.00050 0.00000 -0.00923 -0.00886 0.55181 D76 0.89229 -0.00138 0.00000 -0.01488 -0.01366 0.87863 D77 -1.13261 -0.00281 0.00000 -0.04392 -0.04338 -1.17599 D78 2.18540 0.00118 0.00000 0.02238 0.02277 2.20817 Item Value Threshold Converged? Maximum Force 0.006110 0.000450 NO RMS Force 0.001967 0.000300 NO Maximum Displacement 0.067647 0.001800 NO RMS Displacement 0.015731 0.001200 NO Predicted change in Energy=-9.378900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029530 0.929405 -0.179517 2 1 0 0.011304 1.579623 -1.036099 3 6 0 1.247988 0.472050 0.272717 4 1 0 2.159557 0.834651 -0.165687 5 1 0 1.339174 -0.051892 1.194733 6 6 0 -1.170310 0.511343 0.352836 7 1 0 -1.215351 -0.020159 1.274183 8 1 0 -2.097859 0.905174 -0.020291 9 6 0 -0.017447 -1.958416 0.042788 10 1 0 -0.020103 -2.607943 0.900083 11 6 0 1.195029 -1.548568 -0.467384 12 1 0 2.111548 -1.947103 -0.072309 13 1 0 1.263359 -1.028470 -1.393588 14 6 0 -1.223983 -1.493520 -0.432470 15 1 0 -1.291179 -0.959598 -1.351033 16 1 0 -2.147447 -1.850619 -0.015253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075569 0.000000 3 C 1.377798 2.114025 0.000000 4 H 2.132178 2.434664 1.074539 0.000000 5 H 2.136977 3.066217 1.064399 1.819266 0.000000 6 C 1.377604 2.113427 2.419944 3.385470 2.706203 7 H 2.136503 3.066168 2.704301 3.767483 2.555957 8 H 2.133477 2.436251 3.386465 4.260481 3.769012 9 C 2.896746 3.698992 2.749793 3.547398 2.608109 10 H 3.698761 4.613621 3.389395 4.211678 2.909957 11 C 2.753472 3.392672 2.152546 2.588642 2.241306 12 H 3.552548 4.216363 2.591734 2.783736 2.407028 13 H 2.613346 2.915062 2.242402 2.404606 2.767464 14 C 2.739680 3.366676 3.235954 4.115810 3.360931 15 H 2.585547 2.871113 3.336697 4.065950 3.771420 16 H 3.534791 4.179580 4.123918 5.077754 4.105607 6 7 8 9 10 6 C 0.000000 7 H 1.064615 0.000000 8 H 1.074557 1.819540 0.000000 9 C 2.743162 2.590010 3.540090 0.000000 10 H 3.369333 2.874925 4.184035 1.075568 0.000000 11 C 3.242040 3.343505 4.130842 1.377806 2.113950 12 H 4.122536 4.073624 5.085007 2.132134 2.434377 13 H 3.368050 3.778584 4.113721 2.137390 3.066421 14 C 2.153848 2.254669 2.585978 1.377580 2.113520 15 H 2.254206 2.789275 2.428781 2.136063 3.065975 16 H 2.582470 2.425290 2.756243 2.133516 2.436591 11 12 13 14 15 11 C 0.000000 12 H 1.074673 0.000000 13 H 1.064437 1.819091 0.000000 14 C 2.419890 3.385443 2.706822 0.000000 15 H 2.703507 3.766809 2.555820 1.064587 0.000000 16 H 3.386414 4.260470 3.769526 1.074418 1.819731 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425364 0.015497 0.256904 2 1 0 1.985034 0.013779 1.175388 3 6 0 1.024283 1.225407 -0.266144 4 1 0 1.346386 2.145056 0.186767 5 1 0 0.597357 1.298056 -1.238461 6 6 0 1.055756 -1.194227 -0.288762 7 1 0 0.620353 -1.257721 -1.258194 8 1 0 1.403577 -2.114814 0.142762 9 6 0 -1.425161 -0.024194 -0.256978 10 1 0 -1.984207 -0.043372 -1.175644 11 6 0 -1.061388 1.197697 0.265515 12 1 0 -1.411731 2.106784 -0.188075 13 1 0 -0.637672 1.284632 1.238105 14 6 0 -1.018840 -1.221700 0.289475 15 1 0 -0.581479 -1.270486 1.258846 16 1 0 -1.337701 -2.152789 -0.141543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6134078 3.8221916 2.3731527 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1558942543 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.597385506 A.U. after 10 cycles Convg = 0.9169D-08 -V/T = 2.0013 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 0.001379272 0.018996547 0.015966460 2 1 -0.000085115 -0.002634938 -0.002135106 3 6 -0.000712536 -0.015599957 -0.002949578 4 1 -0.000148599 -0.000254485 0.001680085 5 1 0.001256709 0.015346867 0.012209768 6 6 -0.000472522 -0.016910743 -0.004288216 7 1 -0.000048307 0.015042558 0.012112340 8 1 0.000375310 -0.000029314 0.001674061 9 6 -0.000314817 -0.019029178 -0.015994678 10 1 0.000113782 0.002632596 0.002131615 11 6 -0.000170119 0.015653703 0.002960569 12 1 -0.000275034 0.000440676 -0.001579945 13 1 -0.000002692 -0.015288927 -0.012184756 14 6 0.000174598 0.016882297 0.004300757 15 1 -0.001293724 -0.015073908 -0.012111856 16 1 0.000223792 -0.000173793 -0.001791520 ------------------------------------------------------------------- Cartesian Forces: Max 0.019029178 RMS 0.009016366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004891256 RMS 0.001657831 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02284 0.00287 0.00511 0.00628 0.00933 Eigenvalues --- 0.00954 0.01122 0.01217 0.01280 0.01314 Eigenvalues --- 0.01367 0.01473 0.01505 0.01602 0.01938 Eigenvalues --- 0.02039 0.02065 0.02241 0.03638 0.04218 Eigenvalues --- 0.05476 0.06853 0.07849 0.07900 0.08624 Eigenvalues --- 0.08651 0.08846 0.10578 0.23605 0.24118 Eigenvalues --- 0.26901 0.28705 0.29180 0.31631 0.31996 Eigenvalues --- 0.32174 0.35400 0.36497 0.38838 0.39407 Eigenvalues --- 0.40003 0.41672 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R9 R18 1 -0.29621 0.28472 -0.23821 0.23795 -0.23509 R11 A25 A45 A52 A17 1 0.23497 0.12813 -0.12780 0.12780 -0.12746 RFO step: Lambda0=1.206121930D-06 Lambda=-1.75320712D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.01549148 RMS(Int)= 0.00057717 Iteration 2 RMS(Cart)= 0.00041367 RMS(Int)= 0.00038848 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00038848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03253 0.00011 0.00000 -0.00023 -0.00023 2.03230 R2 2.60366 -0.00032 0.00000 0.00161 0.00092 2.60459 R3 2.60329 0.00001 0.00000 0.00179 0.00112 2.60441 R4 4.93851 0.00402 0.00000 0.06568 0.06600 5.00450 R5 4.88598 0.00429 0.00000 0.06952 0.06982 4.95580 R6 2.03059 0.00012 0.00000 0.00072 0.00074 2.03132 R7 2.01142 -0.00073 0.00000 0.00183 0.00222 2.01364 R8 4.06772 -0.00106 0.00000 -0.04171 -0.04167 4.02605 R9 4.89767 -0.00120 0.00000 -0.04120 -0.04139 4.85627 R10 4.23753 0.00489 0.00000 0.07802 0.07807 4.31560 R11 4.89183 -0.00108 0.00000 -0.03948 -0.03966 4.85217 R12 4.92861 0.00421 0.00000 0.06833 0.06864 4.99725 R13 4.23545 0.00489 0.00000 0.07824 0.07828 4.31374 R14 2.01183 -0.00074 0.00000 0.00183 0.00220 2.01404 R15 2.03062 0.00015 0.00000 0.00068 0.00070 2.03132 R16 4.07018 -0.00136 0.00000 -0.04307 -0.04303 4.02715 R17 4.25983 0.00455 0.00000 0.07310 0.07315 4.33298 R18 4.88016 -0.00109 0.00000 -0.03701 -0.03719 4.84297 R19 4.89441 0.00411 0.00000 0.06705 0.06737 4.96178 R20 4.26071 0.00456 0.00000 0.07308 0.07314 4.33384 R21 4.88679 -0.00121 0.00000 -0.03887 -0.03906 4.84773 R22 2.03253 0.00011 0.00000 -0.00023 -0.00023 2.03230 R23 2.60368 -0.00030 0.00000 0.00162 0.00093 2.60461 R24 2.60325 -0.00001 0.00000 0.00179 0.00112 2.60437 R25 2.03084 0.00013 0.00000 0.00067 0.00070 2.03153 R26 2.01149 -0.00072 0.00000 0.00183 0.00221 2.01371 R27 2.01178 -0.00074 0.00000 0.00182 0.00220 2.01398 R28 2.03036 0.00015 0.00000 0.00073 0.00074 2.03110 A1 2.06810 0.00021 0.00000 0.00207 0.00184 2.06994 A2 2.06741 0.00021 0.00000 0.00186 0.00160 2.06902 A3 1.66185 -0.00097 0.00000 -0.02536 -0.02512 1.63673 A4 1.64303 -0.00094 0.00000 -0.02416 -0.02390 1.61913 A5 2.14440 -0.00052 0.00000 -0.00660 -0.00669 2.13771 A6 1.93685 -0.00052 0.00000 -0.00965 -0.01004 1.92681 A7 1.94268 -0.00069 0.00000 -0.01102 -0.01143 1.93125 A8 1.02782 -0.00110 0.00000 -0.01851 -0.01883 1.00899 A9 2.09936 -0.00037 0.00000 -0.00284 -0.00336 2.09601 A10 2.12173 0.00003 0.00000 -0.00573 -0.00706 2.11467 A11 1.74872 -0.00009 0.00000 0.00096 0.00090 1.74962 A12 2.16616 0.00007 0.00000 0.00516 0.00516 2.17132 A13 2.03403 -0.00038 0.00000 -0.00633 -0.00649 2.02754 A14 1.54879 -0.00009 0.00000 -0.00375 -0.00355 1.54524 A15 1.48752 0.00013 0.00000 0.00303 0.00312 1.49064 A16 1.18889 0.00282 0.00000 0.05546 0.05575 1.24464 A17 1.88990 0.00264 0.00000 0.05635 0.05614 1.94604 A18 0.75859 -0.00030 0.00000 0.00043 0.00006 0.75865 A19 1.50342 -0.00251 0.00000 -0.04983 -0.04983 1.45359 A20 2.12091 0.00000 0.00000 -0.00580 -0.00717 2.11374 A21 2.10180 -0.00041 0.00000 -0.00293 -0.00344 2.09836 A22 1.73482 0.00004 0.00000 0.00300 0.00296 1.73778 A23 2.15559 0.00017 0.00000 0.00647 0.00649 2.16208 A24 2.03417 -0.00033 0.00000 -0.00607 -0.00628 2.02789 A25 1.90297 0.00265 0.00000 0.05443 0.05425 1.95722 A26 1.21400 0.00278 0.00000 0.05317 0.05346 1.26746 A27 1.50115 0.00014 0.00000 0.00271 0.00279 1.50394 A28 1.52989 0.00003 0.00000 -0.00175 -0.00155 1.52834 A29 0.76000 -0.00030 0.00000 -0.00009 -0.00043 0.75957 A30 1.51335 -0.00254 0.00000 -0.04995 -0.04994 1.46341 A31 1.02808 -0.00110 0.00000 -0.01855 -0.01888 1.00920 A32 1.66160 -0.00097 0.00000 -0.02543 -0.02518 1.63642 A33 1.94041 -0.00063 0.00000 -0.01024 -0.01065 1.92976 A34 1.64269 -0.00094 0.00000 -0.02405 -0.02380 1.61889 A35 1.93954 -0.00058 0.00000 -0.01049 -0.01088 1.92867 A36 2.06797 0.00022 0.00000 0.00208 0.00183 2.06981 A37 2.06760 0.00020 0.00000 0.00184 0.00160 2.06920 A38 2.14434 -0.00052 0.00000 -0.00659 -0.00668 2.13766 A39 1.74525 0.00000 0.00000 0.00201 0.00196 1.74721 A40 0.75951 -0.00032 0.00000 0.00016 -0.00020 0.75931 A41 2.16349 0.00014 0.00000 0.00598 0.00598 2.16947 A42 1.55160 -0.00015 0.00000 -0.00459 -0.00440 1.54720 A43 1.18926 0.00283 0.00000 0.05560 0.05589 1.24515 A44 1.49088 0.00006 0.00000 0.00193 0.00204 1.49291 A45 1.89111 0.00264 0.00000 0.05626 0.05606 1.94718 A46 2.09909 -0.00038 0.00000 -0.00282 -0.00333 2.09577 A47 2.12237 0.00004 0.00000 -0.00586 -0.00721 2.11515 A48 2.03346 -0.00038 0.00000 -0.00628 -0.00642 2.02704 A49 1.50226 -0.00251 0.00000 -0.04964 -0.04966 1.45260 A50 1.73809 -0.00004 0.00000 0.00198 0.00193 1.74002 A51 0.75904 -0.00028 0.00000 0.00019 -0.00015 0.75888 A52 1.90247 0.00264 0.00000 0.05442 0.05424 1.95671 A53 1.49728 0.00021 0.00000 0.00387 0.00394 1.50122 A54 2.15797 0.00010 0.00000 0.00569 0.00570 2.16368 A55 1.21428 0.00277 0.00000 0.05294 0.05323 1.26751 A56 1.52673 0.00009 0.00000 -0.00086 -0.00065 1.52608 A57 2.12023 -0.00001 0.00000 -0.00568 -0.00702 2.11322 A58 2.10209 -0.00040 0.00000 -0.00295 -0.00348 2.09861 A59 2.03476 -0.00033 0.00000 -0.00611 -0.00634 2.02842 A60 1.51399 -0.00253 0.00000 -0.05006 -0.05004 1.46395 D1 0.10017 0.00127 0.00000 0.03328 0.03314 0.13331 D2 2.98074 -0.00208 0.00000 -0.03567 -0.03562 2.94512 D3 -1.81460 0.00162 0.00000 0.03509 0.03538 -1.77922 D4 -1.84404 0.00170 0.00000 0.03703 0.03709 -1.80695 D5 -3.12966 -0.00010 0.00000 -0.00258 -0.00288 -3.13253 D6 -0.24909 -0.00346 0.00000 -0.07153 -0.07163 -0.32072 D7 1.23875 0.00024 0.00000 -0.00077 -0.00063 1.23812 D8 1.20932 0.00032 0.00000 0.00117 0.00108 1.21040 D9 1.97148 -0.00017 0.00000 -0.00290 -0.00286 1.96862 D10 -1.43113 -0.00352 0.00000 -0.07186 -0.07162 -1.50275 D11 0.05671 0.00018 0.00000 -0.00110 -0.00062 0.05609 D12 0.02727 0.00026 0.00000 0.00084 0.00109 0.02837 D13 -2.99308 0.00210 0.00000 0.03565 0.03560 -2.95748 D14 -0.10436 -0.00148 0.00000 -0.03506 -0.03492 -0.13927 D15 1.79651 -0.00165 0.00000 -0.03408 -0.03436 1.76214 D16 1.80478 -0.00167 0.00000 -0.03477 -0.03481 1.76998 D17 0.23672 0.00348 0.00000 0.07149 0.07158 0.30830 D18 3.12544 -0.00011 0.00000 0.00078 0.00107 3.12651 D19 -1.25688 -0.00028 0.00000 0.00176 0.00162 -1.25526 D20 -1.24861 -0.00030 0.00000 0.00108 0.00118 -1.24743 D21 1.39107 0.00372 0.00000 0.07489 0.07462 1.46569 D22 -2.00339 0.00013 0.00000 0.00418 0.00411 -1.99928 D23 -0.10253 -0.00003 0.00000 0.00516 0.00466 -0.09787 D24 -0.09425 -0.00006 0.00000 0.00448 0.00422 -0.09004 D25 -3.13496 -0.00069 0.00000 -0.01580 -0.01597 3.13225 D26 -0.98281 -0.00122 0.00000 -0.03108 -0.03082 -1.01363 D27 -1.53462 -0.00129 0.00000 -0.03019 -0.02987 -1.56449 D28 -3.11856 0.00066 0.00000 0.01378 0.01393 -3.10462 D29 1.02342 0.00107 0.00000 0.02678 0.02659 1.05001 D30 1.53098 0.00127 0.00000 0.02956 0.02927 1.56025 D31 1.17586 0.00230 0.00000 0.04494 0.04430 1.22016 D32 -2.21749 -0.00094 0.00000 -0.02107 -0.02145 -2.23893 D33 -0.87580 0.00086 0.00000 0.01127 0.01012 -0.86568 D34 -0.57954 0.00046 0.00000 0.00964 0.00924 -0.57030 D35 -0.91809 -0.00066 0.00000 -0.00777 -0.00789 -0.92598 D36 -1.53459 -0.00130 0.00000 -0.03004 -0.02973 -1.56432 D37 -3.13470 -0.00070 0.00000 -0.01581 -0.01598 3.13250 D38 -0.98330 -0.00121 0.00000 -0.03075 -0.03051 -1.01381 D39 -1.17332 -0.00237 0.00000 -0.04570 -0.04505 -1.21837 D40 2.21183 0.00110 0.00000 0.02198 0.02236 2.23419 D41 0.55085 -0.00034 0.00000 -0.00786 -0.00748 0.54337 D42 0.87828 -0.00078 0.00000 -0.01106 -0.00995 0.86833 D43 0.96456 0.00049 0.00000 0.00371 0.00383 0.96840 D44 1.53059 0.00127 0.00000 0.02980 0.02950 1.56009 D45 -3.11902 0.00066 0.00000 0.01387 0.01403 -3.10499 D46 1.02238 0.00109 0.00000 0.02720 0.02699 1.04937 D47 0.05668 0.00018 0.00000 -0.00110 -0.00061 0.05607 D48 0.02742 0.00026 0.00000 0.00081 0.00107 0.02849 D49 1.97319 -0.00020 0.00000 -0.00343 -0.00338 1.96981 D50 -1.43042 -0.00357 0.00000 -0.07239 -0.07215 -1.50257 D51 -1.81598 0.00166 0.00000 0.03557 0.03587 -1.78010 D52 -1.84524 0.00174 0.00000 0.03749 0.03756 -1.80769 D53 0.10053 0.00128 0.00000 0.03325 0.03310 0.13364 D54 2.98010 -0.00209 0.00000 -0.03571 -0.03566 2.94444 D55 1.23728 0.00028 0.00000 -0.00029 -0.00014 1.23715 D56 1.20802 0.00036 0.00000 0.00163 0.00155 1.20956 D57 -3.12939 -0.00010 0.00000 -0.00262 -0.00291 -3.13230 D58 -0.24982 -0.00347 0.00000 -0.07158 -0.07167 -0.32149 D59 -0.10285 -0.00003 0.00000 0.00522 0.00472 -0.09813 D60 -0.09450 -0.00005 0.00000 0.00452 0.00426 -0.09024 D61 1.39211 0.00366 0.00000 0.07432 0.07406 1.46617 D62 -2.00128 0.00010 0.00000 0.00361 0.00354 -1.99775 D63 1.79438 -0.00160 0.00000 -0.03352 -0.03380 1.76058 D64 1.80273 -0.00163 0.00000 -0.03422 -0.03426 1.76847 D65 -2.99385 0.00209 0.00000 0.03559 0.03554 -2.95831 D66 -0.10405 -0.00148 0.00000 -0.03513 -0.03498 -0.13904 D67 -1.25890 -0.00023 0.00000 0.00232 0.00219 -1.25671 D68 -1.25055 -0.00025 0.00000 0.00162 0.00173 -1.24882 D69 0.23606 0.00346 0.00000 0.07143 0.07152 0.30758 D70 3.12585 -0.00010 0.00000 0.00071 0.00100 3.12686 D71 -0.87507 0.00085 0.00000 0.01103 0.00990 -0.86517 D72 -0.57842 0.00043 0.00000 0.00927 0.00888 -0.56954 D73 1.17353 0.00238 0.00000 0.04585 0.04521 1.21874 D74 -2.22075 -0.00088 0.00000 -0.02016 -0.02053 -2.24128 D75 0.55181 -0.00037 0.00000 -0.00817 -0.00778 0.54403 D76 0.87863 -0.00079 0.00000 -0.01119 -0.01007 0.86856 D77 -1.17599 -0.00229 0.00000 -0.04470 -0.04406 -1.22005 D78 2.20817 0.00116 0.00000 0.02299 0.02336 2.23153 Item Value Threshold Converged? Maximum Force 0.004891 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.064481 0.001800 NO RMS Displacement 0.015517 0.001200 NO Predicted change in Energy=-7.990442D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030370 0.923954 -0.169513 2 1 0 0.012188 1.558361 -1.037721 3 6 0 1.246403 0.457409 0.281347 4 1 0 2.158871 0.823694 -0.153060 5 1 0 1.336220 -0.021761 1.228855 6 6 0 -1.168513 0.496316 0.358911 7 1 0 -1.210350 0.009239 1.305957 8 1 0 -2.095784 0.894848 -0.010970 9 6 0 -0.017568 -1.952984 0.032756 10 1 0 -0.018910 -2.586748 0.901622 11 6 0 1.192838 -1.533329 -0.475689 12 1 0 2.110015 -1.935154 -0.084491 13 1 0 1.256692 -1.057880 -1.427209 14 6 0 -1.222700 -1.479064 -0.438850 15 1 0 -1.289819 -0.989586 -1.383168 16 1 0 -2.146143 -1.841352 -0.025068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075448 0.000000 3 C 1.378287 2.115496 0.000000 4 H 2.130925 2.435285 1.074929 0.000000 5 H 2.134257 3.063856 1.065572 1.816931 0.000000 6 C 1.378197 2.114847 2.416475 3.382422 2.701646 7 H 2.133800 3.063855 2.699318 3.760814 2.547926 8 H 2.132255 2.436803 3.383344 4.257622 3.762444 9 C 2.884438 3.671015 2.733023 3.532896 2.644431 10 H 3.670802 4.576456 3.354497 4.181651 2.919352 11 C 2.735565 3.356839 2.130495 2.567658 2.282732 12 H 3.536475 4.184994 2.569829 2.760132 2.446367 13 H 2.648269 2.923219 2.283718 2.444934 2.852112 14 C 2.723458 3.333099 3.219484 4.101145 3.384234 15 H 2.622497 2.882116 3.361075 4.085904 3.828241 16 H 3.522072 4.152338 4.109448 5.064781 4.124329 6 7 8 9 10 6 C 0.000000 7 H 1.065781 0.000000 8 H 1.074928 1.817304 0.000000 9 C 2.725825 2.625660 3.525768 0.000000 10 H 3.334877 2.884817 4.155447 1.075448 0.000000 11 C 3.223662 3.365872 4.114249 1.378299 2.115423 12 H 4.105776 4.091313 5.069819 2.130886 2.435019 13 H 3.389302 3.833437 4.130130 2.134584 3.063993 14 C 2.131076 2.293371 2.565310 1.378171 2.114932 15 H 2.292915 2.869732 2.466495 2.133447 3.063723 16 H 2.562790 2.464148 2.736700 2.132285 2.437107 11 12 13 14 15 11 C 0.000000 12 H 1.075041 0.000000 13 H 1.065608 1.816773 0.000000 14 C 2.416429 3.382392 2.702154 0.000000 15 H 2.698659 3.760257 2.547807 1.065754 0.000000 16 H 3.383302 4.257607 3.762860 1.074809 1.817479 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417796 0.011372 0.264236 2 1 0 1.948831 0.007954 1.199425 3 6 0 1.018000 1.220434 -0.263028 4 1 0 1.341532 2.139660 0.190648 5 1 0 0.650948 1.292507 -1.260787 6 6 0 1.041149 -1.195841 -0.283669 7 1 0 0.664862 -1.255315 -1.279039 8 1 0 1.385527 -2.117532 0.149183 9 6 0 -1.417638 -0.019357 -0.264302 10 1 0 -1.948155 -0.035477 -1.199652 11 6 0 -1.046526 1.198987 0.262598 12 1 0 -1.391846 2.110132 -0.191585 13 1 0 -0.682079 1.280660 1.260610 14 6 0 -1.012771 -1.217109 0.284175 15 1 0 -0.634887 -1.266640 1.279454 16 1 0 -1.334796 -2.146873 -0.148323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105034 3.8631768 2.3956712 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5154786766 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.605266999 A.U. after 10 cycles Convg = 0.8571D-08 -V/T = 2.0014 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 0.001081246 0.017281285 0.013229143 2 1 -0.000071025 -0.002632443 -0.002062433 3 6 0.000227710 -0.014170733 -0.002814493 4 1 -0.000184465 -0.000463769 0.001451927 5 1 0.001072249 0.012229427 0.009649314 6 6 -0.001182860 -0.015035034 -0.003861399 7 1 -0.000172712 0.012027919 0.009561215 8 1 0.000370195 -0.000301563 0.001399849 9 6 -0.000336937 -0.017303997 -0.013249188 10 1 0.000118216 0.002629279 0.002058372 11 6 0.000761220 0.014152441 0.002772554 12 1 -0.000283549 0.000608666 -0.001376833 13 1 0.000077172 -0.012182073 -0.009625676 14 6 -0.000570894 0.015068546 0.003919855 15 1 -0.001158526 -0.012050153 -0.009562706 16 1 0.000252959 0.000142200 -0.001489501 ------------------------------------------------------------------- Cartesian Forces: Max 0.017303997 RMS 0.007695911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003694440 RMS 0.001354242 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02276 0.00287 0.00627 0.00635 0.00927 Eigenvalues --- 0.00955 0.01117 0.01213 0.01273 0.01312 Eigenvalues --- 0.01364 0.01470 0.01519 0.01598 0.01947 Eigenvalues --- 0.02031 0.02061 0.02235 0.03593 0.04183 Eigenvalues --- 0.05409 0.06799 0.07728 0.07775 0.08557 Eigenvalues --- 0.08587 0.08796 0.10503 0.23517 0.23888 Eigenvalues --- 0.26757 0.28339 0.29081 0.31340 0.31890 Eigenvalues --- 0.32031 0.35235 0.36434 0.38827 0.39389 Eigenvalues --- 0.39856 0.41626 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R9 R18 1 -0.29703 0.28500 -0.23903 0.23827 -0.23588 R11 A25 A52 A45 A17 1 0.23527 0.12731 0.12694 -0.12637 -0.12600 RFO step: Lambda0=7.735852531D-07 Lambda=-1.34409009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.01513787 RMS(Int)= 0.00058753 Iteration 2 RMS(Cart)= 0.00042455 RMS(Int)= 0.00039581 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00039581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03230 0.00011 0.00000 -0.00021 -0.00021 2.03209 R2 2.60459 0.00053 0.00000 0.00319 0.00247 2.60706 R3 2.60441 0.00073 0.00000 0.00325 0.00255 2.60696 R4 5.00450 0.00345 0.00000 0.06667 0.06705 5.07155 R5 4.95580 0.00365 0.00000 0.07133 0.07170 5.02750 R6 2.03132 0.00005 0.00000 0.00056 0.00059 2.03191 R7 2.01364 -0.00020 0.00000 0.00307 0.00346 2.01710 R8 4.02605 -0.00114 0.00000 -0.04675 -0.04673 3.97932 R9 4.85627 -0.00129 0.00000 -0.04684 -0.04702 4.80926 R10 4.31560 0.00369 0.00000 0.07139 0.07138 4.38698 R11 4.85217 -0.00120 0.00000 -0.04529 -0.04546 4.80671 R12 4.99725 0.00359 0.00000 0.06903 0.06939 5.06664 R13 4.31374 0.00369 0.00000 0.07170 0.07169 4.38542 R14 2.01404 -0.00021 0.00000 0.00304 0.00341 2.01745 R15 2.03132 0.00006 0.00000 0.00054 0.00057 2.03189 R16 4.02715 -0.00137 0.00000 -0.04806 -0.04805 3.97910 R17 4.33298 0.00344 0.00000 0.06658 0.06658 4.39956 R18 4.84297 -0.00120 0.00000 -0.04304 -0.04322 4.79976 R19 4.96178 0.00352 0.00000 0.06919 0.06956 5.03134 R20 4.33384 0.00344 0.00000 0.06648 0.06648 4.40032 R21 4.84773 -0.00129 0.00000 -0.04473 -0.04492 4.80282 R22 2.03230 0.00011 0.00000 -0.00021 -0.00021 2.03209 R23 2.60461 0.00054 0.00000 0.00319 0.00248 2.60709 R24 2.60437 0.00073 0.00000 0.00325 0.00255 2.60691 R25 2.03153 0.00004 0.00000 0.00050 0.00053 2.03207 R26 2.01371 -0.00020 0.00000 0.00307 0.00345 2.01716 R27 2.01398 -0.00021 0.00000 0.00305 0.00342 2.01740 R28 2.03110 0.00007 0.00000 0.00060 0.00062 2.03172 A1 2.06994 0.00014 0.00000 0.00155 0.00122 2.07116 A2 2.06902 0.00014 0.00000 0.00143 0.00107 2.07008 A3 1.63673 -0.00083 0.00000 -0.02671 -0.02645 1.61028 A4 1.61913 -0.00079 0.00000 -0.02506 -0.02479 1.59434 A5 2.13771 -0.00043 0.00000 -0.00764 -0.00780 2.12991 A6 1.92681 -0.00044 0.00000 -0.01244 -0.01284 1.91397 A7 1.93125 -0.00057 0.00000 -0.01371 -0.01414 1.91712 A8 1.00899 -0.00071 0.00000 -0.01805 -0.01834 0.99065 A9 2.09601 -0.00025 0.00000 -0.00314 -0.00368 2.09233 A10 2.11467 -0.00021 0.00000 -0.00825 -0.00963 2.10504 A11 1.74962 0.00001 0.00000 0.00334 0.00332 1.75294 A12 2.17132 0.00016 0.00000 0.00816 0.00820 2.17952 A13 2.02754 -0.00030 0.00000 -0.00791 -0.00811 2.01943 A14 1.54524 -0.00014 0.00000 -0.00490 -0.00471 1.54053 A15 1.49064 0.00012 0.00000 0.00279 0.00285 1.49349 A16 1.24464 0.00233 0.00000 0.05514 0.05541 1.30005 A17 1.94604 0.00220 0.00000 0.05560 0.05542 2.00146 A18 0.75865 -0.00016 0.00000 0.00041 0.00004 0.75869 A19 1.45359 -0.00194 0.00000 -0.04887 -0.04892 1.40467 A20 2.11374 -0.00023 0.00000 -0.00832 -0.00974 2.10399 A21 2.09836 -0.00028 0.00000 -0.00330 -0.00383 2.09452 A22 1.73778 0.00011 0.00000 0.00544 0.00543 1.74321 A23 2.16208 0.00024 0.00000 0.00957 0.00964 2.17171 A24 2.02789 -0.00028 0.00000 -0.00773 -0.00798 2.01991 A25 1.95722 0.00220 0.00000 0.05360 0.05345 2.01068 A26 1.26746 0.00229 0.00000 0.05240 0.05266 1.32012 A27 1.50394 0.00012 0.00000 0.00208 0.00213 1.50607 A28 1.52834 -0.00005 0.00000 -0.00267 -0.00248 1.52586 A29 0.75957 -0.00015 0.00000 0.00003 -0.00030 0.75927 A30 1.46341 -0.00197 0.00000 -0.04927 -0.04931 1.41410 A31 1.00920 -0.00071 0.00000 -0.01810 -0.01839 0.99081 A32 1.63642 -0.00083 0.00000 -0.02673 -0.02646 1.60996 A33 1.92976 -0.00053 0.00000 -0.01307 -0.01349 1.91627 A34 1.61889 -0.00079 0.00000 -0.02498 -0.02472 1.59417 A35 1.92867 -0.00049 0.00000 -0.01315 -0.01355 1.91512 A36 2.06981 0.00015 0.00000 0.00157 0.00123 2.07103 A37 2.06920 0.00014 0.00000 0.00139 0.00104 2.07023 A38 2.13766 -0.00043 0.00000 -0.00762 -0.00779 2.12987 A39 1.74721 0.00007 0.00000 0.00424 0.00422 1.75143 A40 0.75931 -0.00017 0.00000 0.00018 -0.00018 0.75913 A41 2.16947 0.00020 0.00000 0.00884 0.00889 2.17836 A42 1.54720 -0.00019 0.00000 -0.00565 -0.00546 1.54174 A43 1.24515 0.00233 0.00000 0.05519 0.05545 1.30060 A44 1.49291 0.00007 0.00000 0.00185 0.00192 1.49483 A45 1.94718 0.00220 0.00000 0.05545 0.05527 2.00245 A46 2.09577 -0.00025 0.00000 -0.00311 -0.00363 2.09214 A47 2.11515 -0.00021 0.00000 -0.00840 -0.00981 2.10535 A48 2.02704 -0.00030 0.00000 -0.00782 -0.00800 2.01904 A49 1.45260 -0.00194 0.00000 -0.04867 -0.04873 1.40387 A50 1.74002 0.00005 0.00000 0.00458 0.00456 1.74458 A51 0.75888 -0.00014 0.00000 0.00027 -0.00007 0.75882 A52 1.95671 0.00220 0.00000 0.05365 0.05349 2.01020 A53 1.50122 0.00018 0.00000 0.00310 0.00314 1.50436 A54 2.16368 0.00019 0.00000 0.00893 0.00899 2.17267 A55 1.26751 0.00228 0.00000 0.05225 0.05251 1.32003 A56 1.52608 0.00000 0.00000 -0.00186 -0.00167 1.52441 A57 2.11322 -0.00023 0.00000 -0.00816 -0.00956 2.10366 A58 2.09861 -0.00027 0.00000 -0.00334 -0.00389 2.09472 A59 2.02842 -0.00028 0.00000 -0.00782 -0.00809 2.02033 A60 1.46395 -0.00197 0.00000 -0.04939 -0.04942 1.41454 D1 0.13331 0.00120 0.00000 0.03800 0.03785 0.17116 D2 2.94512 -0.00156 0.00000 -0.03215 -0.03205 2.91306 D3 -1.77922 0.00143 0.00000 0.03919 0.03946 -1.73976 D4 -1.80695 0.00152 0.00000 0.04115 0.04122 -1.76573 D5 -3.13253 -0.00018 0.00000 -0.00607 -0.00635 -3.13888 D6 -0.32072 -0.00294 0.00000 -0.07622 -0.07625 -0.39698 D7 1.23812 0.00005 0.00000 -0.00488 -0.00474 1.23339 D8 1.21040 0.00014 0.00000 -0.00292 -0.00298 1.20741 D9 1.96862 -0.00001 0.00000 -0.00096 -0.00089 1.96773 D10 -1.50275 -0.00278 0.00000 -0.07111 -0.07080 -1.57355 D11 0.05609 0.00021 0.00000 0.00023 0.00072 0.05681 D12 0.02837 0.00030 0.00000 0.00219 0.00247 0.03084 D13 -2.95748 0.00158 0.00000 0.03250 0.03240 -2.92508 D14 -0.13927 -0.00135 0.00000 -0.03923 -0.03908 -0.17835 D15 1.76214 -0.00144 0.00000 -0.03772 -0.03798 1.72416 D16 1.76998 -0.00147 0.00000 -0.03803 -0.03806 1.73191 D17 0.30830 0.00296 0.00000 0.07654 0.07656 0.38486 D18 3.12651 0.00003 0.00000 0.00481 0.00508 3.13159 D19 -1.25526 -0.00006 0.00000 0.00632 0.00618 -1.24908 D20 -1.24743 -0.00010 0.00000 0.00601 0.00610 -1.24133 D21 1.46569 0.00294 0.00000 0.07486 0.07450 1.54019 D22 -1.99928 0.00001 0.00000 0.00313 0.00302 -1.99626 D23 -0.09787 -0.00009 0.00000 0.00464 0.00412 -0.09375 D24 -0.09004 -0.00012 0.00000 0.00433 0.00404 -0.08600 D25 3.13225 -0.00065 0.00000 -0.01477 -0.01497 3.11728 D26 -1.01363 -0.00108 0.00000 -0.03059 -0.03032 -1.04395 D27 -1.56449 -0.00110 0.00000 -0.02863 -0.02834 -1.59283 D28 -3.10462 0.00060 0.00000 0.01214 0.01232 -3.09230 D29 1.05001 0.00094 0.00000 0.02575 0.02556 1.07557 D30 1.56025 0.00109 0.00000 0.02831 0.02806 1.58831 D31 1.22016 0.00177 0.00000 0.04544 0.04474 1.26490 D32 -2.23893 -0.00088 0.00000 -0.02123 -0.02156 -2.26050 D33 -0.86568 0.00041 0.00000 0.00776 0.00671 -0.85897 D34 -0.57030 0.00031 0.00000 0.00820 0.00778 -0.56253 D35 -0.92598 -0.00050 0.00000 -0.00761 -0.00778 -0.93376 D36 -1.56432 -0.00111 0.00000 -0.02856 -0.02827 -1.59259 D37 3.13250 -0.00065 0.00000 -0.01479 -0.01500 3.11751 D38 -1.01381 -0.00107 0.00000 -0.03037 -0.03012 -1.04393 D39 -1.21837 -0.00182 0.00000 -0.04611 -0.04539 -1.26376 D40 2.23419 0.00100 0.00000 0.02208 0.02242 2.25661 D41 0.54337 -0.00022 0.00000 -0.00599 -0.00556 0.53781 D42 0.86833 -0.00036 0.00000 -0.00773 -0.00672 0.86161 D43 0.96840 0.00035 0.00000 0.00279 0.00296 0.97136 D44 1.56009 0.00109 0.00000 0.02847 0.02821 1.58830 D45 -3.10499 0.00060 0.00000 0.01223 0.01241 -3.09258 D46 1.04937 0.00095 0.00000 0.02607 0.02586 1.07523 D47 0.05607 0.00022 0.00000 0.00023 0.00073 0.05680 D48 0.02849 0.00030 0.00000 0.00217 0.00246 0.03094 D49 1.96981 -0.00004 0.00000 -0.00145 -0.00138 1.96843 D50 -1.50257 -0.00281 0.00000 -0.07147 -0.07114 -1.57371 D51 -1.78010 0.00146 0.00000 0.03959 0.03987 -1.74024 D52 -1.80769 0.00155 0.00000 0.04153 0.04160 -1.76609 D53 0.13364 0.00121 0.00000 0.03791 0.03776 0.17140 D54 2.94444 -0.00156 0.00000 -0.03211 -0.03200 2.91244 D55 1.23715 0.00008 0.00000 -0.00448 -0.00432 1.23282 D56 1.20956 0.00017 0.00000 -0.00254 -0.00259 1.20697 D57 -3.13230 -0.00017 0.00000 -0.00615 -0.00643 -3.13873 D58 -0.32149 -0.00294 0.00000 -0.07618 -0.07620 -0.39769 D59 -0.09813 -0.00008 0.00000 0.00471 0.00419 -0.09394 D60 -0.09024 -0.00011 0.00000 0.00439 0.00410 -0.08614 D61 1.46617 0.00290 0.00000 0.07446 0.07411 1.54027 D62 -1.99775 -0.00002 0.00000 0.00258 0.00248 -1.99526 D63 1.76058 -0.00141 0.00000 -0.03722 -0.03748 1.72310 D64 1.76847 -0.00144 0.00000 -0.03755 -0.03758 1.73090 D65 -2.95831 0.00157 0.00000 0.03253 0.03244 -2.92587 D66 -0.13904 -0.00135 0.00000 -0.03935 -0.03919 -0.17822 D67 -1.25671 -0.00003 0.00000 0.00681 0.00668 -1.25003 D68 -1.24882 -0.00006 0.00000 0.00649 0.00658 -1.24224 D69 0.30758 0.00295 0.00000 0.07657 0.07660 0.38418 D70 3.12686 0.00003 0.00000 0.00469 0.00497 3.13183 D71 -0.86517 0.00040 0.00000 0.00756 0.00653 -0.85864 D72 -0.56954 0.00029 0.00000 0.00789 0.00748 -0.56206 D73 1.21874 0.00182 0.00000 0.04615 0.04545 1.26418 D74 -2.24128 -0.00084 0.00000 -0.02040 -0.02073 -2.26201 D75 0.54403 -0.00023 0.00000 -0.00624 -0.00582 0.53822 D76 0.86856 -0.00037 0.00000 -0.00783 -0.00681 0.86175 D77 -1.22005 -0.00177 0.00000 -0.04532 -0.04462 -1.26466 D78 2.23153 0.00104 0.00000 0.02301 0.02334 2.25487 Item Value Threshold Converged? Maximum Force 0.003694 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.060336 0.001800 NO RMS Displacement 0.015163 0.001200 NO Predicted change in Energy=-6.421313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031306 0.920369 -0.158317 2 1 0 0.013385 1.537030 -1.039085 3 6 0 1.245020 0.441242 0.289589 4 1 0 2.158548 0.810607 -0.140735 5 1 0 1.333071 0.007217 1.260784 6 6 0 -1.167120 0.480094 0.364256 7 1 0 -1.205995 0.038165 1.335303 8 1 0 -2.094098 0.882602 -0.002911 9 6 0 -0.017621 -1.949423 0.021524 10 1 0 -0.017370 -2.565508 0.902877 11 6 0 1.191032 -1.516672 -0.483660 12 1 0 2.109033 -1.921220 -0.096445 13 1 0 1.250105 -1.086167 -1.458642 14 6 0 -1.221632 -1.463306 -0.444440 15 1 0 -1.288855 -1.019033 -1.412838 16 1 0 -2.144996 -1.830038 -0.033552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075335 0.000000 3 C 1.379596 2.117322 0.000000 4 H 2.130145 2.436483 1.075241 0.000000 5 H 2.131263 3.061257 1.067403 1.814140 0.000000 6 C 1.379546 2.116618 2.413608 3.379989 2.697837 7 H 2.130750 3.061242 2.695082 3.754399 2.540347 8 H 2.131413 2.437912 3.380838 4.255489 3.756156 9 C 2.875837 3.644339 2.716873 3.518495 2.681151 10 H 3.644151 4.539050 3.318177 4.149928 2.927576 11 C 2.718452 3.319705 2.105767 2.543602 2.320667 12 H 3.520711 4.152084 2.544949 2.732635 2.482550 13 H 2.683748 2.930302 2.321490 2.481915 2.932174 14 C 2.708067 3.298619 3.201637 4.085161 3.405398 15 H 2.660438 2.892919 3.383960 4.104927 3.882775 16 H 3.509500 4.123936 4.093329 5.050247 4.140985 6 7 8 9 10 6 C 0.000000 7 H 1.067588 0.000000 8 H 1.075228 1.814557 0.000000 9 C 2.709495 2.662471 3.511797 0.000000 10 H 3.299655 2.894639 4.125859 1.075335 0.000000 11 C 3.204202 3.387016 4.096305 1.379611 2.117257 12 H 4.087998 4.108345 5.053363 2.130110 2.436256 13 H 3.408681 3.886217 4.144744 2.131485 3.061325 14 C 2.105651 2.328550 2.541541 1.379519 2.116686 15 H 2.328147 2.945644 2.500506 2.130506 3.061176 16 H 2.539922 2.499134 2.713290 2.131434 2.438157 11 12 13 14 15 11 C 0.000000 12 H 1.075323 0.000000 13 H 1.067433 1.814015 0.000000 14 C 2.413573 3.379958 2.698208 0.000000 15 H 2.694597 3.753994 2.540261 1.067564 0.000000 16 H 3.380810 4.255471 3.756452 1.075138 1.814700 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412212 0.007294 0.270738 2 1 0 1.912061 0.002625 1.222827 3 6 0 1.010317 1.215692 -0.259865 4 1 0 1.334673 2.134661 0.194483 5 1 0 0.704028 1.286429 -1.279931 6 6 0 1.025309 -1.197801 -0.278079 7 1 0 0.709426 -1.253860 -1.296323 8 1 0 1.365357 -2.120549 0.156682 9 6 0 -1.412096 -0.014429 -0.270792 10 1 0 -1.911540 -0.027444 -1.223016 11 6 0 -1.030313 1.200578 0.259610 12 1 0 -1.369969 2.113919 -0.195102 13 1 0 -0.725984 1.277042 1.279879 14 6 0 -1.005422 -1.212793 0.278402 15 1 0 -0.688330 -1.262885 1.296555 16 1 0 -1.329762 -2.141184 -0.156129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076832 3.9058402 2.4178862 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8754535010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.611580012 A.U. after 10 cycles Convg = 0.8105D-08 -V/T = 2.0014 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 0.000827259 0.014729859 0.010129233 2 1 -0.000051977 -0.002432048 -0.001869361 3 6 0.000702675 -0.011764396 -0.002310043 4 1 -0.000178088 -0.000541802 0.001138457 5 1 0.000940422 0.008948514 0.006890612 6 6 -0.001435940 -0.012291322 -0.003064299 7 1 -0.000359559 0.008852843 0.006823337 8 1 0.000320230 -0.000436368 0.001055924 9 6 -0.000280580 -0.014745774 -0.010144222 10 1 0.000117056 0.002428156 0.001864966 11 6 0.001166870 0.011707052 0.002246122 12 1 -0.000246696 0.000642637 -0.001087714 13 1 0.000225141 -0.008913431 -0.006877372 14 6 -0.000916702 0.012357101 0.003140856 15 1 -0.001069910 -0.008864935 -0.006818363 16 1 0.000239797 0.000323915 -0.001118131 ------------------------------------------------------------------- Cartesian Forces: Max 0.014745774 RMS 0.006099386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002936179 RMS 0.001035221 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02265 0.00287 0.00625 0.00743 0.00920 Eigenvalues --- 0.00958 0.01111 0.01209 0.01264 0.01310 Eigenvalues --- 0.01359 0.01468 0.01543 0.01594 0.01959 Eigenvalues --- 0.02022 0.02056 0.02224 0.03535 0.04140 Eigenvalues --- 0.05326 0.06727 0.07566 0.07636 0.08475 Eigenvalues --- 0.08502 0.08722 0.10413 0.23406 0.23611 Eigenvalues --- 0.26580 0.27870 0.28953 0.30996 0.31775 Eigenvalues --- 0.31892 0.35031 0.36363 0.38813 0.39369 Eigenvalues --- 0.39686 0.41553 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R9 R18 1 -0.29800 0.28533 -0.23979 0.23844 -0.23661 R11 A25 A52 A45 A17 1 0.23541 0.12670 0.12630 -0.12508 -0.12468 RFO step: Lambda0=5.606356079D-07 Lambda=-9.10698793D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.01465942 RMS(Int)= 0.00059352 Iteration 2 RMS(Cart)= 0.00043230 RMS(Int)= 0.00040146 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00040146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03209 0.00014 0.00000 -0.00012 -0.00012 2.03197 R2 2.60706 0.00104 0.00000 0.00479 0.00407 2.61113 R3 2.60696 0.00118 0.00000 0.00478 0.00408 2.61104 R4 5.07155 0.00278 0.00000 0.06799 0.06841 5.13996 R5 5.02750 0.00294 0.00000 0.07441 0.07480 5.10230 R6 2.03191 0.00000 0.00000 0.00045 0.00047 2.03238 R7 2.01710 0.00007 0.00000 0.00400 0.00438 2.02148 R8 3.97932 -0.00106 0.00000 -0.05178 -0.05175 3.92757 R9 4.80926 -0.00120 0.00000 -0.05274 -0.05289 4.75637 R10 4.38698 0.00252 0.00000 0.06318 0.06310 4.45008 R11 4.80671 -0.00114 0.00000 -0.05142 -0.05156 4.75515 R12 5.06664 0.00287 0.00000 0.07005 0.07046 5.13710 R13 4.38542 0.00252 0.00000 0.06362 0.06354 4.44897 R14 2.01745 0.00007 0.00000 0.00394 0.00430 2.02174 R15 2.03189 0.00002 0.00000 0.00044 0.00047 2.03235 R16 3.97910 -0.00123 0.00000 -0.05301 -0.05299 3.92611 R17 4.39956 0.00234 0.00000 0.05835 0.05829 4.45785 R18 4.79976 -0.00114 0.00000 -0.04941 -0.04957 4.75019 R19 5.03134 0.00285 0.00000 0.07260 0.07300 5.10434 R20 4.40032 0.00234 0.00000 0.05813 0.05808 4.45840 R21 4.80282 -0.00121 0.00000 -0.05089 -0.05105 4.75176 R22 2.03209 0.00014 0.00000 -0.00012 -0.00012 2.03197 R23 2.60709 0.00104 0.00000 0.00478 0.00407 2.61115 R24 2.60691 0.00118 0.00000 0.00479 0.00409 2.61100 R25 2.03207 0.00000 0.00000 0.00038 0.00040 2.03247 R26 2.01716 0.00008 0.00000 0.00398 0.00435 2.02151 R27 2.01740 0.00007 0.00000 0.00395 0.00431 2.02172 R28 2.03172 0.00003 0.00000 0.00051 0.00053 2.03225 A1 2.07116 0.00008 0.00000 0.00048 -0.00003 2.07113 A2 2.07008 0.00009 0.00000 0.00045 -0.00008 2.07000 A3 1.61028 -0.00064 0.00000 -0.02906 -0.02880 1.58148 A4 1.59434 -0.00060 0.00000 -0.02664 -0.02637 1.56797 A5 2.12991 -0.00036 0.00000 -0.00876 -0.00905 2.12087 A6 1.91397 -0.00036 0.00000 -0.01524 -0.01566 1.89831 A7 1.91712 -0.00045 0.00000 -0.01645 -0.01688 1.90023 A8 0.99065 -0.00037 0.00000 -0.01665 -0.01691 0.97373 A9 2.09233 -0.00017 0.00000 -0.00386 -0.00441 2.08792 A10 2.10504 -0.00030 0.00000 -0.01003 -0.01146 2.09358 A11 1.75294 0.00008 0.00000 0.00613 0.00614 1.75907 A12 2.17952 0.00021 0.00000 0.01163 0.01173 2.19125 A13 2.01943 -0.00024 0.00000 -0.00984 -0.01004 2.00939 A14 1.54053 -0.00016 0.00000 -0.00608 -0.00589 1.53464 A15 1.49349 0.00009 0.00000 0.00173 0.00178 1.49527 A16 1.30005 0.00174 0.00000 0.05357 0.05380 1.35385 A17 2.00146 0.00166 0.00000 0.05411 0.05396 2.05542 A18 0.75869 -0.00007 0.00000 0.00040 0.00004 0.75873 A19 1.40467 -0.00136 0.00000 -0.04769 -0.04778 1.35689 A20 2.10399 -0.00032 0.00000 -0.01003 -0.01150 2.09249 A21 2.09452 -0.00019 0.00000 -0.00412 -0.00466 2.08987 A22 1.74321 0.00016 0.00000 0.00844 0.00846 1.75167 A23 2.17171 0.00027 0.00000 0.01333 0.01344 2.18515 A24 2.01991 -0.00022 0.00000 -0.00975 -0.01001 2.00989 A25 2.01068 0.00165 0.00000 0.05191 0.05178 2.06246 A26 1.32012 0.00169 0.00000 0.04994 0.05016 1.37028 A27 1.50607 0.00008 0.00000 0.00031 0.00035 1.50641 A28 1.52586 -0.00009 0.00000 -0.00338 -0.00320 1.52266 A29 0.75927 -0.00006 0.00000 0.00016 -0.00017 0.75910 A30 1.41410 -0.00138 0.00000 -0.04859 -0.04865 1.36545 A31 0.99081 -0.00037 0.00000 -0.01670 -0.01697 0.97384 A32 1.60996 -0.00064 0.00000 -0.02903 -0.02876 1.58120 A33 1.91627 -0.00042 0.00000 -0.01596 -0.01640 1.89987 A34 1.59417 -0.00060 0.00000 -0.02658 -0.02632 1.56786 A35 1.91512 -0.00039 0.00000 -0.01580 -0.01623 1.89889 A36 2.07103 0.00009 0.00000 0.00051 -0.00001 2.07102 A37 2.07023 0.00009 0.00000 0.00040 -0.00012 2.07011 A38 2.12987 -0.00036 0.00000 -0.00874 -0.00903 2.12085 A39 1.75143 0.00012 0.00000 0.00686 0.00687 1.75830 A40 0.75913 -0.00007 0.00000 0.00020 -0.00015 0.75897 A41 2.17836 0.00024 0.00000 0.01219 0.01228 2.19064 A42 1.54174 -0.00019 0.00000 -0.00671 -0.00653 1.53521 A43 1.30060 0.00174 0.00000 0.05350 0.05373 1.35434 A44 1.49483 0.00006 0.00000 0.00097 0.00102 1.49586 A45 2.00245 0.00165 0.00000 0.05386 0.05371 2.05616 A46 2.09214 -0.00017 0.00000 -0.00382 -0.00435 2.08778 A47 2.10535 -0.00030 0.00000 -0.01016 -0.01161 2.09374 A48 2.01904 -0.00023 0.00000 -0.00971 -0.00989 2.00915 A49 1.40387 -0.00136 0.00000 -0.04746 -0.04755 1.35632 A50 1.74458 0.00012 0.00000 0.00774 0.00776 1.75234 A51 0.75882 -0.00005 0.00000 0.00037 0.00004 0.75885 A52 2.01020 0.00165 0.00000 0.05202 0.05189 2.06209 A53 1.50436 0.00011 0.00000 0.00117 0.00120 1.50557 A54 2.17267 0.00024 0.00000 0.01283 0.01294 2.18560 A55 1.32003 0.00169 0.00000 0.04989 0.05011 1.37014 A56 1.52441 -0.00006 0.00000 -0.00267 -0.00249 1.52192 A57 2.10366 -0.00031 0.00000 -0.00989 -0.01134 2.09232 A58 2.09472 -0.00019 0.00000 -0.00417 -0.00472 2.09000 A59 2.02033 -0.00022 0.00000 -0.00988 -0.01016 2.01016 A60 1.41454 -0.00138 0.00000 -0.04874 -0.04879 1.36575 D1 0.17116 0.00104 0.00000 0.04391 0.04374 0.21490 D2 2.91306 -0.00103 0.00000 -0.02660 -0.02647 2.88659 D3 -1.73976 0.00118 0.00000 0.04468 0.04493 -1.69483 D4 -1.76573 0.00126 0.00000 0.04652 0.04659 -1.71914 D5 -3.13888 -0.00023 0.00000 -0.01040 -0.01064 3.13366 D6 -0.39698 -0.00230 0.00000 -0.08090 -0.08086 -0.47784 D7 1.23339 -0.00009 0.00000 -0.00962 -0.00945 1.22393 D8 1.20741 -0.00001 0.00000 -0.00778 -0.00780 1.19962 D9 1.96773 0.00011 0.00000 0.00127 0.00135 1.96907 D10 -1.57355 -0.00196 0.00000 -0.06923 -0.06887 -1.64242 D11 0.05681 0.00024 0.00000 0.00205 0.00253 0.05935 D12 0.03084 0.00033 0.00000 0.00388 0.00419 0.03503 D13 -2.92508 0.00105 0.00000 0.02760 0.02747 -2.89761 D14 -0.17835 -0.00114 0.00000 -0.04433 -0.04416 -0.22251 D15 1.72416 -0.00118 0.00000 -0.04240 -0.04264 1.68152 D16 1.73191 -0.00121 0.00000 -0.04179 -0.04180 1.69011 D17 0.38486 0.00232 0.00000 0.08187 0.08182 0.46667 D18 3.13159 0.00013 0.00000 0.00994 0.01018 -3.14141 D19 -1.24908 0.00009 0.00000 0.01187 0.01171 -1.23738 D20 -1.24133 0.00006 0.00000 0.01248 0.01254 -1.22879 D21 1.54019 0.00209 0.00000 0.07438 0.07396 1.61415 D22 -1.99626 -0.00009 0.00000 0.00245 0.00232 -1.99394 D23 -0.09375 -0.00014 0.00000 0.00438 0.00385 -0.08990 D24 -0.08600 -0.00017 0.00000 0.00499 0.00468 -0.08132 D25 3.11728 -0.00052 0.00000 -0.01235 -0.01257 3.10471 D26 -1.04395 -0.00083 0.00000 -0.02928 -0.02899 -1.07294 D27 -1.59283 -0.00083 0.00000 -0.02580 -0.02553 -1.61835 D28 -3.09230 0.00046 0.00000 0.00859 0.00878 -3.08353 D29 1.07557 0.00072 0.00000 0.02330 0.02311 1.09868 D30 1.58831 0.00083 0.00000 0.02593 0.02572 1.61402 D31 1.26490 0.00124 0.00000 0.04573 0.04504 1.30994 D32 -2.26050 -0.00073 0.00000 -0.02066 -0.02091 -2.28140 D33 -0.85897 0.00010 0.00000 0.00453 0.00358 -0.85539 D34 -0.56253 0.00016 0.00000 0.00575 0.00529 -0.55724 D35 -0.93376 -0.00037 0.00000 -0.00756 -0.00778 -0.94154 D36 -1.59259 -0.00084 0.00000 -0.02582 -0.02555 -1.61814 D37 3.11751 -0.00052 0.00000 -0.01241 -0.01263 3.10488 D38 -1.04393 -0.00083 0.00000 -0.02920 -0.02892 -1.07284 D39 -1.26376 -0.00128 0.00000 -0.04625 -0.04553 -1.30929 D40 2.25661 0.00081 0.00000 0.02152 0.02179 2.27840 D41 0.53781 -0.00008 0.00000 -0.00246 -0.00194 0.53587 D42 0.86161 -0.00007 0.00000 -0.00464 -0.00373 0.85788 D43 0.97136 0.00024 0.00000 0.00117 0.00140 0.97275 D44 1.58830 0.00083 0.00000 0.02601 0.02578 1.61408 D45 -3.09258 0.00046 0.00000 0.00866 0.00885 -3.08373 D46 1.07523 0.00072 0.00000 0.02350 0.02330 1.09853 D47 0.05680 0.00025 0.00000 0.00206 0.00255 0.05935 D48 0.03094 0.00033 0.00000 0.00388 0.00419 0.03513 D49 1.96843 0.00009 0.00000 0.00085 0.00093 1.96936 D50 -1.57371 -0.00198 0.00000 -0.06938 -0.06901 -1.64272 D51 -1.74024 0.00120 0.00000 0.04499 0.04524 -1.69499 D52 -1.76609 0.00128 0.00000 0.04681 0.04688 -1.71921 D53 0.17140 0.00105 0.00000 0.04378 0.04362 0.21502 D54 2.91244 -0.00102 0.00000 -0.02645 -0.02632 2.88612 D55 1.23282 -0.00007 0.00000 -0.00930 -0.00913 1.22369 D56 1.20697 0.00001 0.00000 -0.00749 -0.00749 1.19947 D57 -3.13873 -0.00023 0.00000 -0.01052 -0.01075 3.13370 D58 -0.39769 -0.00230 0.00000 -0.08074 -0.08069 -0.47838 D59 -0.09394 -0.00013 0.00000 0.00445 0.00393 -0.09001 D60 -0.08614 -0.00016 0.00000 0.00507 0.00475 -0.08139 D61 1.54027 0.00207 0.00000 0.07418 0.07376 1.61404 D62 -1.99526 -0.00011 0.00000 0.00196 0.00184 -1.99343 D63 1.72310 -0.00116 0.00000 -0.04197 -0.04220 1.68090 D64 1.73090 -0.00119 0.00000 -0.04136 -0.04138 1.68952 D65 -2.92587 0.00105 0.00000 0.02775 0.02763 -2.89824 D66 -0.17822 -0.00114 0.00000 -0.04447 -0.04429 -0.22252 D67 -1.25003 0.00011 0.00000 0.01229 0.01213 -1.23790 D68 -1.24224 0.00008 0.00000 0.01290 0.01296 -1.22928 D69 0.38418 0.00232 0.00000 0.08201 0.08197 0.46615 D70 3.13183 0.00013 0.00000 0.00979 0.01004 -3.14132 D71 -0.85864 0.00009 0.00000 0.00437 0.00343 -0.85521 D72 -0.56206 0.00015 0.00000 0.00550 0.00505 -0.55701 D73 1.26418 0.00127 0.00000 0.04621 0.04551 1.30970 D74 -2.26201 -0.00070 0.00000 -0.01992 -0.02018 -2.28219 D75 0.53822 -0.00009 0.00000 -0.00267 -0.00215 0.53606 D76 0.86175 -0.00008 0.00000 -0.00472 -0.00381 0.85794 D77 -1.26466 -0.00124 0.00000 -0.04570 -0.04498 -1.30964 D78 2.25487 0.00084 0.00000 0.02235 0.02260 2.27748 Item Value Threshold Converged? Maximum Force 0.002936 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.055363 0.001800 NO RMS Displacement 0.014682 0.001200 NO Predicted change in Energy=-4.653917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032457 0.919148 -0.145399 2 1 0 0.015162 1.515284 -1.040124 3 6 0 1.243801 0.423498 0.297552 4 1 0 2.158409 0.795322 -0.128964 5 1 0 1.330775 0.034110 1.290081 6 6 0 -1.166129 0.462800 0.368651 7 1 0 -1.203904 0.066176 1.361558 8 1 0 -2.092523 0.868528 0.002832 9 6 0 -0.017522 -1.948235 0.008560 10 1 0 -0.015184 -2.543892 0.903768 11 6 0 1.189574 -1.498549 -0.491408 12 1 0 2.108439 -1.905253 -0.107927 13 1 0 1.244725 -1.112423 -1.487501 14 6 0 -1.220766 -1.446360 -0.449014 15 1 0 -1.289827 -1.047446 -1.439301 16 1 0 -2.143676 -1.816748 -0.039654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075272 0.000000 3 C 1.381749 2.119181 0.000000 4 H 2.129618 2.437635 1.075488 0.000000 5 H 2.128268 3.058524 1.069720 1.810555 0.000000 6 C 1.381705 2.118447 2.411299 3.377979 2.695800 7 H 2.127691 3.058450 2.692778 3.749461 2.535890 8 H 2.130745 2.438931 3.378753 4.253604 3.751297 9 C 2.871949 3.618946 2.701772 3.504382 2.718435 10 H 3.618794 4.500728 3.279931 4.115992 2.933758 11 C 2.702574 3.280781 2.078381 2.516317 2.354291 12 H 3.505474 4.117144 2.516961 2.701119 2.514023 13 H 2.719948 2.935442 2.354882 2.513947 3.006144 14 C 2.694138 3.263168 3.182424 4.067725 3.424412 15 H 2.700021 2.903434 3.405820 4.123482 3.935333 16 H 3.497408 4.094381 4.075219 5.033767 4.155199 6 7 8 9 10 6 C 0.000000 7 H 1.069861 0.000000 8 H 1.075474 1.810952 0.000000 9 C 2.694819 2.701103 3.498545 0.000000 10 H 3.263621 2.904321 4.095319 1.075272 0.000000 11 C 3.183697 3.407431 4.076701 1.381762 2.119127 12 H 4.069102 4.125231 5.035296 2.129584 2.437449 13 H 3.426199 3.937260 4.157220 2.128391 3.058536 14 C 2.077607 2.359283 2.514524 1.381683 2.118495 15 H 2.358990 3.015352 2.528839 2.127554 3.058438 16 H 2.513692 2.528234 2.686099 2.130761 2.439111 11 12 13 14 15 11 C 0.000000 12 H 1.075537 0.000000 13 H 1.069736 1.810471 0.000000 14 C 2.411277 3.377947 2.696036 0.000000 15 H 2.692476 3.749214 2.535843 1.069846 0.000000 16 H 3.378740 4.253584 3.751478 1.075419 1.811048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409239 0.003389 0.275901 2 1 0 1.874525 -0.001858 1.245277 3 6 0 1.001120 1.211181 -0.256930 4 1 0 1.325632 2.129950 0.198295 5 1 0 0.755364 1.280904 -1.295700 6 6 0 1.008331 -1.200060 -0.271904 7 1 0 0.753309 -1.254948 -1.309475 8 1 0 1.343084 -2.123496 0.166106 9 6 0 -1.409164 -0.009367 -0.275940 10 1 0 -1.874167 -0.019088 -1.245418 11 6 0 -1.012745 1.202362 0.256817 12 1 0 -1.346132 2.117880 -0.198659 13 1 0 -0.768260 1.274840 1.295716 14 6 0 -0.996779 -1.208814 0.272069 15 1 0 -0.740970 -1.260818 1.309579 16 1 0 -1.322403 -2.135510 -0.165799 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051608 3.9494840 2.4392495 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2300269186 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.616130463 A.U. after 10 cycles Convg = 0.8109D-08 -V/T = 2.0015 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 0.000594352 0.011051591 0.006609481 2 1 -0.000026015 -0.001956485 -0.001513997 3 6 0.000882092 -0.008330143 -0.001535348 4 1 -0.000117222 -0.000480288 0.000753196 5 1 0.000786371 0.005501778 0.004112876 6 6 -0.001402639 -0.008638719 -0.001988499 7 1 -0.000511993 0.005511043 0.004075252 8 1 0.000219731 -0.000422939 0.000660118 9 6 -0.000160675 -0.011063016 -0.006621289 10 1 0.000107350 0.001952122 0.001509614 11 6 0.001222351 0.008262438 0.001474537 12 1 -0.000154794 0.000535793 -0.000726951 13 1 0.000355310 -0.005480852 -0.004115800 14 6 -0.001027682 0.008711242 0.002060396 15 1 -0.000942091 -0.005512482 -0.004059046 16 1 0.000175555 0.000358917 -0.000694542 ------------------------------------------------------------------- Cartesian Forces: Max 0.011063016 RMS 0.004192535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002116248 RMS 0.000697512 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02252 0.00286 0.00622 0.00824 0.00912 Eigenvalues --- 0.00967 0.01103 0.01204 0.01255 0.01307 Eigenvalues --- 0.01353 0.01464 0.01573 0.01590 0.01974 Eigenvalues --- 0.02010 0.02049 0.02209 0.03466 0.04088 Eigenvalues --- 0.05226 0.06633 0.07370 0.07485 0.08377 Eigenvalues --- 0.08391 0.08616 0.10308 0.23269 0.23295 Eigenvalues --- 0.26373 0.27312 0.28792 0.30615 0.31651 Eigenvalues --- 0.31768 0.34796 0.36285 0.38795 0.39345 Eigenvalues --- 0.39501 0.41456 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R9 R18 1 -0.29914 0.28559 -0.24051 0.23830 -0.23729 R11 A25 A52 A45 A17 1 0.23526 0.12636 0.12593 -0.12387 -0.12346 RFO step: Lambda0=4.941084446D-07 Lambda=-4.76436179D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.761 Iteration 1 RMS(Cart)= 0.01420344 RMS(Int)= 0.00058958 Iteration 2 RMS(Cart)= 0.00043312 RMS(Int)= 0.00040273 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00040273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03197 0.00018 0.00000 0.00013 0.00013 2.03210 R2 2.61113 0.00127 0.00000 0.00667 0.00602 2.61715 R3 2.61104 0.00139 0.00000 0.00665 0.00600 2.61705 R4 5.13996 0.00199 0.00000 0.06821 0.06863 5.20858 R5 5.10230 0.00212 0.00000 0.07923 0.07959 5.18189 R6 2.03238 0.00000 0.00000 0.00039 0.00038 2.03276 R7 2.02148 0.00018 0.00000 0.00462 0.00498 2.02646 R8 3.92757 -0.00082 0.00000 -0.05704 -0.05700 3.87057 R9 4.75637 -0.00093 0.00000 -0.05942 -0.05952 4.69685 R10 4.45008 0.00140 0.00000 0.05242 0.05228 4.50237 R11 4.75515 -0.00089 0.00000 -0.05840 -0.05850 4.69665 R12 5.13710 0.00204 0.00000 0.07002 0.07042 5.20752 R13 4.44897 0.00140 0.00000 0.05303 0.05288 4.50184 R14 2.02174 0.00017 0.00000 0.00456 0.00489 2.02663 R15 2.03235 0.00001 0.00000 0.00042 0.00044 2.03279 R16 3.92611 -0.00094 0.00000 -0.05832 -0.05830 3.86780 R17 4.45785 0.00129 0.00000 0.04709 0.04699 4.50483 R18 4.75019 -0.00091 0.00000 -0.05680 -0.05693 4.69326 R19 5.10434 0.00207 0.00000 0.07777 0.07814 5.18248 R20 4.45840 0.00129 0.00000 0.04677 0.04667 4.50507 R21 4.75176 -0.00095 0.00000 -0.05800 -0.05813 4.69363 R22 2.03197 0.00018 0.00000 0.00013 0.00013 2.03210 R23 2.61115 0.00127 0.00000 0.00666 0.00600 2.61715 R24 2.61100 0.00139 0.00000 0.00667 0.00602 2.61703 R25 2.03247 -0.00001 0.00000 0.00032 0.00032 2.03279 R26 2.02151 0.00018 0.00000 0.00459 0.00495 2.02645 R27 2.02172 0.00017 0.00000 0.00458 0.00492 2.02664 R28 2.03225 0.00002 0.00000 0.00049 0.00050 2.03275 A1 2.07113 0.00002 0.00000 -0.00169 -0.00247 2.06866 A2 2.07000 0.00005 0.00000 -0.00162 -0.00243 2.06757 A3 1.58148 -0.00042 0.00000 -0.03369 -0.03348 1.54800 A4 1.56797 -0.00038 0.00000 -0.02954 -0.02931 1.53866 A5 2.12087 -0.00027 0.00000 -0.00967 -0.01014 2.11073 A6 1.89831 -0.00025 0.00000 -0.01750 -0.01795 1.88036 A7 1.90023 -0.00030 0.00000 -0.01876 -0.01921 1.88103 A8 0.97373 -0.00006 0.00000 -0.01350 -0.01375 0.95998 A9 2.08792 -0.00010 0.00000 -0.00500 -0.00553 2.08239 A10 2.09358 -0.00026 0.00000 -0.01053 -0.01199 2.08159 A11 1.75907 0.00012 0.00000 0.00907 0.00911 1.76818 A12 2.19125 0.00022 0.00000 0.01544 0.01557 2.20682 A13 2.00939 -0.00016 0.00000 -0.01207 -0.01224 1.99715 A14 1.53464 -0.00015 0.00000 -0.00751 -0.00734 1.52730 A15 1.49527 0.00004 0.00000 -0.00047 -0.00043 1.49484 A16 1.35385 0.00107 0.00000 0.05021 0.05038 1.40424 A17 2.05542 0.00104 0.00000 0.05159 0.05145 2.10687 A18 0.75873 0.00000 0.00000 0.00056 0.00023 0.75896 A19 1.35689 -0.00077 0.00000 -0.04597 -0.04606 1.31083 A20 2.09249 -0.00028 0.00000 -0.01043 -0.01192 2.08057 A21 2.08987 -0.00013 0.00000 -0.00548 -0.00599 2.08388 A22 1.75167 0.00016 0.00000 0.01214 0.01220 1.76387 A23 2.18515 0.00026 0.00000 0.01797 0.01812 2.20327 A24 2.00989 -0.00014 0.00000 -0.01214 -0.01240 1.99750 A25 2.06246 0.00104 0.00000 0.04890 0.04876 2.11122 A26 1.37028 0.00104 0.00000 0.04457 0.04473 1.41501 A27 1.50641 0.00002 0.00000 -0.00351 -0.00347 1.50294 A28 1.52266 -0.00009 0.00000 -0.00356 -0.00339 1.51927 A29 0.75910 0.00000 0.00000 0.00051 0.00019 0.75929 A30 1.36545 -0.00079 0.00000 -0.04815 -0.04820 1.31724 A31 0.97384 -0.00006 0.00000 -0.01356 -0.01381 0.96003 A32 1.58120 -0.00042 0.00000 -0.03360 -0.03338 1.54782 A33 1.89987 -0.00029 0.00000 -0.01845 -0.01890 1.88098 A34 1.56786 -0.00038 0.00000 -0.02948 -0.02926 1.53860 A35 1.89889 -0.00026 0.00000 -0.01792 -0.01836 1.88053 A36 2.07102 0.00003 0.00000 -0.00166 -0.00245 2.06857 A37 2.07011 0.00004 0.00000 -0.00167 -0.00247 2.06764 A38 2.12085 -0.00027 0.00000 -0.00965 -0.01012 2.11073 A39 1.75830 0.00014 0.00000 0.00963 0.00967 1.76797 A40 0.75897 -0.00001 0.00000 0.00040 0.00006 0.75904 A41 2.19064 0.00024 0.00000 0.01586 0.01599 2.20663 A42 1.53521 -0.00016 0.00000 -0.00799 -0.00782 1.52739 A43 1.35434 0.00107 0.00000 0.05001 0.05017 1.40451 A44 1.49586 0.00002 0.00000 -0.00101 -0.00096 1.49489 A45 2.05616 0.00103 0.00000 0.05122 0.05108 2.10724 A46 2.08778 -0.00010 0.00000 -0.00496 -0.00548 2.08231 A47 2.09374 -0.00027 0.00000 -0.01061 -0.01208 2.08166 A48 2.00915 -0.00016 0.00000 -0.01193 -0.01207 1.99708 A49 1.35632 -0.00076 0.00000 -0.04568 -0.04577 1.31055 A50 1.75234 0.00014 0.00000 0.01163 0.01168 1.76402 A51 0.75885 0.00001 0.00000 0.00068 0.00036 0.75922 A52 2.06209 0.00104 0.00000 0.04910 0.04896 2.11105 A53 1.50557 0.00004 0.00000 -0.00285 -0.00281 1.50275 A54 2.18560 0.00024 0.00000 0.01762 0.01777 2.20337 A55 1.37014 0.00103 0.00000 0.04462 0.04478 1.41492 A56 1.52192 -0.00007 0.00000 -0.00299 -0.00282 1.51910 A57 2.09232 -0.00028 0.00000 -0.01033 -0.01181 2.08051 A58 2.09000 -0.00013 0.00000 -0.00554 -0.00605 2.08395 A59 2.01016 -0.00015 0.00000 -0.01230 -0.01257 1.99759 A60 1.36575 -0.00079 0.00000 -0.04832 -0.04837 1.31738 D1 0.21490 0.00078 0.00000 0.05181 0.05163 0.26653 D2 2.88659 -0.00051 0.00000 -0.01739 -0.01728 2.86931 D3 -1.69483 0.00085 0.00000 0.05281 0.05302 -1.64181 D4 -1.71914 0.00092 0.00000 0.05448 0.05455 -1.66459 D5 3.13366 -0.00023 0.00000 -0.01565 -0.01583 3.11783 D6 -0.47784 -0.00153 0.00000 -0.08485 -0.08474 -0.56258 D7 1.22393 -0.00016 0.00000 -0.01465 -0.01444 1.20949 D8 1.19962 -0.00010 0.00000 -0.01298 -0.01291 1.18671 D9 1.96907 0.00018 0.00000 0.00405 0.00412 1.97319 D10 -1.64242 -0.00111 0.00000 -0.06514 -0.06479 -1.70721 D11 0.05935 0.00025 0.00000 0.00505 0.00550 0.06485 D12 0.03503 0.00031 0.00000 0.00673 0.00704 0.04207 D13 -2.89761 0.00053 0.00000 0.02011 0.02002 -2.87760 D14 -0.22251 -0.00083 0.00000 -0.05073 -0.05054 -0.27305 D15 1.68152 -0.00085 0.00000 -0.04868 -0.04888 1.63264 D16 1.69011 -0.00087 0.00000 -0.04585 -0.04583 1.64428 D17 0.46667 0.00155 0.00000 0.08754 0.08744 0.55411 D18 -3.14141 0.00018 0.00000 0.01670 0.01689 -3.12453 D19 -1.23738 0.00016 0.00000 0.01874 0.01854 -1.21884 D20 -1.22879 0.00015 0.00000 0.02157 0.02160 -1.20719 D21 1.61415 0.00122 0.00000 0.07398 0.07355 1.68769 D22 -1.99394 -0.00015 0.00000 0.00313 0.00299 -1.99095 D23 -0.08990 -0.00017 0.00000 0.00518 0.00465 -0.08525 D24 -0.08132 -0.00018 0.00000 0.00801 0.00770 -0.07361 D25 3.10471 -0.00034 0.00000 -0.00787 -0.00807 3.09664 D26 -1.07294 -0.00053 0.00000 -0.02725 -0.02693 -1.09986 D27 -1.61835 -0.00051 0.00000 -0.02093 -0.02067 -1.63903 D28 -3.08353 0.00027 0.00000 0.00151 0.00166 -3.08187 D29 1.09868 0.00044 0.00000 0.01834 0.01819 1.11687 D30 1.61402 0.00052 0.00000 0.02199 0.02182 1.63585 D31 1.30994 0.00071 0.00000 0.04545 0.04485 1.35479 D32 -2.28140 -0.00051 0.00000 -0.01897 -0.01911 -2.30051 D33 -0.85539 -0.00009 0.00000 0.00139 0.00056 -0.85483 D34 -0.55724 0.00002 0.00000 0.00182 0.00130 -0.55594 D35 -0.94154 -0.00024 0.00000 -0.00799 -0.00828 -0.94982 D36 -1.61814 -0.00051 0.00000 -0.02104 -0.02079 -1.63893 D37 3.10488 -0.00034 0.00000 -0.00800 -0.00820 3.09668 D38 -1.07284 -0.00052 0.00000 -0.02729 -0.02698 -1.09982 D39 -1.30929 -0.00072 0.00000 -0.04594 -0.04530 -1.35459 D40 2.27840 0.00058 0.00000 0.02011 0.02027 2.29866 D41 0.53587 0.00005 0.00000 0.00431 0.00499 0.54086 D42 0.85788 0.00011 0.00000 -0.00174 -0.00098 0.85690 D43 0.97275 0.00014 0.00000 -0.00233 -0.00203 0.97073 D44 1.61408 0.00052 0.00000 0.02197 0.02180 1.63588 D45 -3.08373 0.00027 0.00000 0.00156 0.00171 -3.08202 D46 1.09853 0.00044 0.00000 0.01844 0.01828 1.11681 D47 0.05935 0.00025 0.00000 0.00507 0.00552 0.06487 D48 0.03513 0.00031 0.00000 0.00672 0.00703 0.04216 D49 1.96936 0.00017 0.00000 0.00374 0.00381 1.97317 D50 -1.64272 -0.00112 0.00000 -0.06508 -0.06472 -1.70745 D51 -1.69499 0.00086 0.00000 0.05300 0.05321 -1.64179 D52 -1.71921 0.00092 0.00000 0.05465 0.05472 -1.66449 D53 0.21502 0.00078 0.00000 0.05167 0.05150 0.26652 D54 2.88612 -0.00051 0.00000 -0.01715 -0.01703 2.86908 D55 1.22369 -0.00015 0.00000 -0.01444 -0.01422 1.20947 D56 1.19947 -0.00009 0.00000 -0.01279 -0.01271 1.18676 D57 3.13370 -0.00023 0.00000 -0.01576 -0.01594 3.11777 D58 -0.47838 -0.00152 0.00000 -0.08458 -0.08447 -0.56285 D59 -0.09001 -0.00017 0.00000 0.00526 0.00473 -0.08527 D60 -0.08139 -0.00018 0.00000 0.00809 0.00778 -0.07361 D61 1.61404 0.00121 0.00000 0.07397 0.07355 1.68758 D62 -1.99343 -0.00016 0.00000 0.00273 0.00259 -1.99083 D63 1.68090 -0.00084 0.00000 -0.04831 -0.04850 1.63240 D64 1.68952 -0.00085 0.00000 -0.04548 -0.04546 1.64406 D65 -2.89824 0.00053 0.00000 0.02040 0.02031 -2.87793 D66 -0.22252 -0.00083 0.00000 -0.05084 -0.05065 -0.27316 D67 -1.23790 0.00018 0.00000 0.01909 0.01889 -1.21901 D68 -1.22928 0.00016 0.00000 0.02191 0.02194 -1.20734 D69 0.46615 0.00155 0.00000 0.08780 0.08770 0.55385 D70 -3.14132 0.00018 0.00000 0.01656 0.01675 -3.12457 D71 -0.85521 -0.00010 0.00000 0.00125 0.00044 -0.85477 D72 -0.55701 0.00001 0.00000 0.00164 0.00112 -0.55589 D73 1.30970 0.00073 0.00000 0.04571 0.04511 1.35481 D74 -2.28219 -0.00050 0.00000 -0.01837 -0.01851 -2.30070 D75 0.53606 0.00004 0.00000 0.00415 0.00483 0.54089 D76 0.85794 0.00011 0.00000 -0.00180 -0.00103 0.85692 D77 -1.30964 -0.00071 0.00000 -0.04562 -0.04498 -1.35462 D78 2.27748 0.00059 0.00000 0.02080 0.02095 2.29842 Item Value Threshold Converged? Maximum Force 0.002116 0.000450 NO RMS Force 0.000698 0.000300 NO Maximum Displacement 0.050245 0.001800 NO RMS Displacement 0.014221 0.001200 NO Predicted change in Energy=-2.695572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034107 0.920580 -0.130026 2 1 0 0.018261 1.491720 -1.041017 3 6 0 1.242916 0.403890 0.305699 4 1 0 2.158541 0.777530 -0.117545 5 1 0 1.330805 0.056743 1.316499 6 6 0 -1.165801 0.444598 0.371528 7 1 0 -1.207084 0.092584 1.383719 8 1 0 -2.090740 0.852740 0.004039 9 6 0 -0.017024 -1.949721 -0.006886 10 1 0 -0.011533 -2.520544 0.904426 11 6 0 1.188633 -1.478682 -0.499398 12 1 0 2.108333 -1.886983 -0.119155 13 1 0 1.242129 -1.134505 -1.513608 14 6 0 -1.220329 -1.428377 -0.451997 15 1 0 -1.295646 -1.074034 -1.461411 16 1 0 -2.141757 -1.801578 -0.041159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075341 0.000000 3 C 1.384935 2.120566 0.000000 4 H 2.129281 2.437964 1.075692 0.000000 5 H 2.126046 3.056111 1.072358 1.805869 0.000000 6 C 1.384881 2.119848 2.409961 3.376580 2.697489 7 H 2.125454 3.055879 2.694724 3.748384 2.539033 8 H 2.130153 2.438918 3.377237 4.251686 3.750085 9 C 2.873396 3.593632 2.687869 3.490448 2.755701 10 H 3.593537 4.459137 3.237967 4.078105 2.934976 11 C 2.688089 3.238272 2.048220 2.485362 2.382273 12 H 3.490693 4.078463 2.485466 2.664986 2.538448 13 H 2.756264 2.935686 2.382549 2.538637 3.071879 14 C 2.682326 3.226146 3.162101 4.049030 3.441140 15 H 2.742137 2.913104 3.428007 4.143148 3.986689 16 H 3.486033 4.063398 4.054677 5.014997 4.165967 6 7 8 9 10 6 C 0.000000 7 H 1.072449 0.000000 8 H 1.075705 1.806157 0.000000 9 C 2.682471 2.742451 3.486288 0.000000 10 H 3.226202 2.913332 4.063600 1.075341 0.000000 11 C 3.162416 3.428479 4.055029 1.384939 2.120518 12 H 4.049320 4.143586 5.015323 2.129244 2.437816 13 H 3.441720 3.987342 4.166583 2.126090 3.056086 14 C 2.046754 2.383978 2.483763 1.384870 2.119882 15 H 2.383856 3.076297 2.547975 2.125404 3.055899 16 H 2.483567 2.547889 2.655193 2.130167 2.439036 11 12 13 14 15 11 C 0.000000 12 H 1.075705 0.000000 13 H 1.072353 1.805833 0.000000 14 C 2.409953 3.376550 2.697606 0.000000 15 H 2.694596 3.748280 2.539032 1.072450 0.000000 16 H 3.377239 4.251663 3.750171 1.075684 1.806195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409359 -0.000031 0.279014 2 1 0 1.834966 -0.004609 1.266534 3 6 0 0.990085 1.207121 -0.254876 4 1 0 1.313981 2.125706 0.201639 5 1 0 0.802484 1.277489 -1.308349 6 6 0 0.990333 -1.202820 -0.264689 7 1 0 0.795454 -1.261516 -1.317649 8 1 0 1.318604 -2.125919 0.179456 9 6 0 -1.409324 -0.004034 -0.279032 10 1 0 -1.834783 -0.009819 -1.266610 11 6 0 -0.993689 1.204377 0.254866 12 1 0 -1.320288 2.121946 -0.201799 13 1 0 -0.806608 1.275466 1.308378 14 6 0 -0.986764 -1.205546 0.264728 15 1 0 -0.791580 -1.263505 1.317673 16 1 0 -1.312232 -2.129650 -0.179342 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6016195 3.9944575 2.4591380 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5677453903 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.618733358 A.U. after 11 cycles Convg = 0.6186D-08 -V/T = 2.0016 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 0.000382472 0.005874671 0.002669289 2 1 0.000014776 -0.001072665 -0.000924403 3 6 0.000826732 -0.003889423 -0.000604175 4 1 -0.000001084 -0.000262862 0.000313886 5 1 0.000486287 0.002012281 0.001494195 6 6 -0.001183771 -0.004146182 -0.000708955 7 1 -0.000474770 0.002114934 0.001486567 8 1 0.000079758 -0.000241578 0.000240688 9 6 0.000035281 -0.005884249 -0.002679511 10 1 0.000088108 0.001068342 0.000920367 11 6 0.000993417 0.003838406 0.000566124 12 1 -0.000009974 0.000275257 -0.000311198 13 1 0.000329345 -0.002005495 -0.001511167 14 6 -0.000999686 0.004203200 0.000759716 15 1 -0.000634068 -0.002108218 -0.001463099 16 1 0.000067177 0.000223580 -0.000248324 ------------------------------------------------------------------- Cartesian Forces: Max 0.005884249 RMS 0.001966131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001301494 RMS 0.000351968 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02237 0.00285 0.00620 0.00872 0.00902 Eigenvalues --- 0.00985 0.01094 0.01199 0.01248 0.01303 Eigenvalues --- 0.01347 0.01460 0.01581 0.01606 0.01982 Eigenvalues --- 0.02011 0.02040 0.02188 0.03387 0.04025 Eigenvalues --- 0.05112 0.06516 0.07149 0.07325 0.08246 Eigenvalues --- 0.08267 0.08464 0.10191 0.22951 0.23100 Eigenvalues --- 0.26137 0.26697 0.28596 0.30216 0.31521 Eigenvalues --- 0.31662 0.34544 0.36203 0.38773 0.39282 Eigenvalues --- 0.39346 0.41332 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R18 R9 1 -0.30065 0.28551 -0.24139 -0.23813 0.23752 R11 A25 A52 A45 A17 1 0.23446 0.12645 0.12601 -0.12258 -0.12215 RFO step: Lambda0=6.135957480D-07 Lambda=-1.11679727D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01033908 RMS(Int)= 0.00028515 Iteration 2 RMS(Cart)= 0.00020694 RMS(Int)= 0.00019568 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00019568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03210 0.00021 0.00000 0.00055 0.00055 2.03265 R2 2.61715 0.00114 0.00000 0.00692 0.00671 2.62385 R3 2.61705 0.00130 0.00000 0.00697 0.00678 2.62383 R4 5.20858 0.00103 0.00000 0.04241 0.04257 5.25115 R5 5.18189 0.00114 0.00000 0.06251 0.06258 5.24447 R6 2.03276 0.00003 0.00000 0.00031 0.00029 2.03305 R7 2.02646 0.00017 0.00000 0.00329 0.00345 2.02992 R8 3.87057 -0.00043 0.00000 -0.04348 -0.04344 3.82714 R9 4.69685 -0.00047 0.00000 -0.04666 -0.04665 4.65020 R10 4.50237 0.00040 0.00000 0.02554 0.02545 4.52781 R11 4.69665 -0.00046 0.00000 -0.04630 -0.04629 4.65036 R12 5.20752 0.00105 0.00000 0.04353 0.04369 5.25121 R13 4.50184 0.00040 0.00000 0.02607 0.02597 4.52781 R14 2.02663 0.00014 0.00000 0.00333 0.00348 2.03012 R15 2.03279 0.00003 0.00000 0.00041 0.00043 2.03322 R16 3.86780 -0.00051 0.00000 -0.04493 -0.04494 3.82286 R17 4.50483 0.00036 0.00000 0.01985 0.01980 4.52464 R18 4.69326 -0.00050 0.00000 -0.04586 -0.04591 4.64735 R19 5.18248 0.00113 0.00000 0.06179 0.06187 5.24435 R20 4.50507 0.00036 0.00000 0.01961 0.01957 4.52463 R21 4.69363 -0.00051 0.00000 -0.04638 -0.04643 4.64720 R22 2.03210 0.00021 0.00000 0.00055 0.00055 2.03265 R23 2.61715 0.00114 0.00000 0.00691 0.00669 2.62385 R24 2.61703 0.00130 0.00000 0.00699 0.00680 2.62382 R25 2.03279 0.00003 0.00000 0.00027 0.00024 2.03303 R26 2.02645 0.00017 0.00000 0.00328 0.00344 2.02989 R27 2.02664 0.00014 0.00000 0.00334 0.00349 2.03013 R28 2.03275 0.00003 0.00000 0.00045 0.00047 2.03322 A1 2.06866 -0.00002 0.00000 -0.00415 -0.00477 2.06389 A2 2.06757 0.00002 0.00000 -0.00401 -0.00464 2.06293 A3 1.54800 -0.00018 0.00000 -0.03069 -0.03066 1.51734 A4 1.53866 -0.00014 0.00000 -0.02338 -0.02333 1.51533 A5 2.11073 -0.00014 0.00000 -0.00690 -0.00726 2.10347 A6 1.88036 -0.00008 0.00000 -0.01256 -0.01279 1.86757 A7 1.88103 -0.00011 0.00000 -0.01388 -0.01410 1.86692 A8 0.95998 0.00017 0.00000 -0.00462 -0.00476 0.95522 A9 2.08239 -0.00004 0.00000 -0.00451 -0.00474 2.07765 A10 2.08159 -0.00013 0.00000 -0.00567 -0.00635 2.07524 A11 1.76818 0.00010 0.00000 0.00782 0.00784 1.77602 A12 2.20682 0.00016 0.00000 0.01306 0.01312 2.21994 A13 1.99715 -0.00006 0.00000 -0.01015 -0.01015 1.98700 A14 1.52730 -0.00010 0.00000 -0.00729 -0.00722 1.52008 A15 1.49484 -0.00001 0.00000 -0.00235 -0.00233 1.49251 A16 1.40424 0.00037 0.00000 0.03093 0.03096 1.43520 A17 2.10687 0.00039 0.00000 0.03273 0.03266 2.13953 A18 0.75896 0.00004 0.00000 0.00077 0.00064 0.75960 A19 1.31083 -0.00020 0.00000 -0.02875 -0.02877 1.28206 A20 2.08057 -0.00014 0.00000 -0.00555 -0.00625 2.07432 A21 2.08388 -0.00007 0.00000 -0.00544 -0.00562 2.07827 A22 1.76387 0.00010 0.00000 0.01230 0.01232 1.77619 A23 2.20327 0.00016 0.00000 0.01716 0.01720 2.22048 A24 1.99750 -0.00003 0.00000 -0.01055 -0.01068 1.98682 A25 2.11122 0.00041 0.00000 0.02953 0.02937 2.14059 A26 1.41501 0.00036 0.00000 0.02213 0.02218 1.43719 A27 1.50294 -0.00003 0.00000 -0.00848 -0.00842 1.49452 A28 1.51927 -0.00005 0.00000 -0.00096 -0.00088 1.51839 A29 0.75929 0.00005 0.00000 0.00099 0.00086 0.76015 A30 1.31724 -0.00022 0.00000 -0.03384 -0.03384 1.28341 A31 0.96003 0.00017 0.00000 -0.00469 -0.00482 0.95521 A32 1.54782 -0.00017 0.00000 -0.03055 -0.03053 1.51729 A33 1.88098 -0.00011 0.00000 -0.01379 -0.01402 1.86696 A34 1.53860 -0.00014 0.00000 -0.02331 -0.02326 1.51533 A35 1.88053 -0.00008 0.00000 -0.01276 -0.01299 1.86754 A36 2.06857 -0.00002 0.00000 -0.00412 -0.00474 2.06384 A37 2.06764 0.00001 0.00000 -0.00405 -0.00468 2.06296 A38 2.11073 -0.00014 0.00000 -0.00689 -0.00725 2.10348 A39 1.76797 0.00010 0.00000 0.00809 0.00811 1.77607 A40 0.75904 0.00004 0.00000 0.00069 0.00055 0.75959 A41 2.20663 0.00016 0.00000 0.01328 0.01334 2.21997 A42 1.52739 -0.00010 0.00000 -0.00746 -0.00738 1.52001 A43 1.40451 0.00037 0.00000 0.03067 0.03071 1.43522 A44 1.49489 -0.00001 0.00000 -0.00250 -0.00248 1.49242 A45 2.10724 0.00039 0.00000 0.03238 0.03230 2.13955 A46 2.08231 -0.00004 0.00000 -0.00447 -0.00469 2.07762 A47 2.08166 -0.00013 0.00000 -0.00571 -0.00639 2.07527 A48 1.99708 -0.00005 0.00000 -0.01005 -0.01005 1.98703 A49 1.31055 -0.00020 0.00000 -0.02849 -0.02851 1.28204 A50 1.76402 0.00010 0.00000 0.01209 0.01210 1.77612 A51 0.75922 0.00005 0.00000 0.00108 0.00095 0.76017 A52 2.11105 0.00041 0.00000 0.02970 0.02953 2.14059 A53 1.50275 -0.00002 0.00000 -0.00820 -0.00815 1.49461 A54 2.20337 0.00016 0.00000 0.01702 0.01706 2.22044 A55 1.41492 0.00037 0.00000 0.02221 0.02226 1.43718 A56 1.51910 -0.00005 0.00000 -0.00072 -0.00064 1.51846 A57 2.08051 -0.00014 0.00000 -0.00549 -0.00619 2.07431 A58 2.08395 -0.00007 0.00000 -0.00549 -0.00567 2.07828 A59 1.99759 -0.00003 0.00000 -0.01066 -0.01080 1.98680 A60 1.31738 -0.00022 0.00000 -0.03397 -0.03397 1.28341 D1 0.26653 0.00040 0.00000 0.04474 0.04465 0.31119 D2 2.86931 -0.00008 0.00000 0.00038 0.00038 2.86969 D3 -1.64181 0.00042 0.00000 0.04666 0.04673 -1.59508 D4 -1.66459 0.00045 0.00000 0.04889 0.04895 -1.61565 D5 3.11783 -0.00016 0.00000 -0.01478 -0.01481 3.10303 D6 -0.56258 -0.00063 0.00000 -0.05915 -0.05908 -0.62165 D7 1.20949 -0.00014 0.00000 -0.01287 -0.01273 1.19676 D8 1.18671 -0.00010 0.00000 -0.01064 -0.01052 1.17619 D9 1.97319 0.00018 0.00000 0.00747 0.00747 1.98066 D10 -1.70721 -0.00030 0.00000 -0.03689 -0.03681 -1.74402 D11 0.06485 0.00020 0.00000 0.00939 0.00954 0.07439 D12 0.04207 0.00023 0.00000 0.01162 0.01176 0.05383 D13 -2.87760 0.00009 0.00000 0.00633 0.00636 -2.87124 D14 -0.27305 -0.00042 0.00000 -0.04077 -0.04065 -0.31371 D15 1.63264 -0.00043 0.00000 -0.03919 -0.03927 1.59338 D16 1.64428 -0.00042 0.00000 -0.03275 -0.03266 1.61162 D17 0.55411 0.00065 0.00000 0.06585 0.06581 0.61992 D18 -3.12453 0.00014 0.00000 0.01875 0.01879 -3.10573 D19 -1.21884 0.00013 0.00000 0.02032 0.02018 -1.19865 D20 -1.20719 0.00014 0.00000 0.02677 0.02679 -1.18041 D21 1.68769 0.00036 0.00000 0.05327 0.05311 1.74080 D22 -1.99095 -0.00014 0.00000 0.00617 0.00609 -1.98486 D23 -0.08525 -0.00016 0.00000 0.00775 0.00748 -0.07777 D24 -0.07361 -0.00015 0.00000 0.01419 0.01408 -0.05953 D25 3.09664 -0.00014 0.00000 -0.00087 -0.00091 3.09572 D26 -1.09986 -0.00021 0.00000 -0.01819 -0.01798 -1.11785 D27 -1.63903 -0.00019 0.00000 -0.00790 -0.00780 -1.64683 D28 -3.08187 0.00007 0.00000 -0.01014 -0.01014 -3.09201 D29 1.11687 0.00016 0.00000 0.00422 0.00424 1.12112 D30 1.63585 0.00020 0.00000 0.01084 0.01081 1.64666 D31 1.35479 0.00021 0.00000 0.03023 0.03009 1.38488 D32 -2.30051 -0.00024 0.00000 -0.01047 -0.01045 -2.31097 D33 -0.85483 -0.00016 0.00000 -0.00153 -0.00185 -0.85668 D34 -0.55594 -0.00007 0.00000 -0.00193 -0.00218 -0.55811 D35 -0.94982 -0.00010 0.00000 -0.00868 -0.00884 -0.95866 D36 -1.63893 -0.00019 0.00000 -0.00803 -0.00793 -1.64686 D37 3.09668 -0.00014 0.00000 -0.00098 -0.00103 3.09565 D38 -1.09982 -0.00020 0.00000 -0.01828 -0.01807 -1.11789 D39 -1.35459 -0.00019 0.00000 -0.03111 -0.03093 -1.38552 D40 2.29866 0.00031 0.00000 0.01234 0.01232 2.31098 D41 0.54086 0.00013 0.00000 0.01371 0.01416 0.55501 D42 0.85690 0.00018 0.00000 0.00053 0.00072 0.85762 D43 0.97073 0.00004 0.00000 -0.00888 -0.00867 0.96206 D44 1.63588 0.00020 0.00000 0.01080 0.01077 1.64665 D45 -3.08202 0.00008 0.00000 -0.01005 -0.01005 -3.09207 D46 1.11681 0.00016 0.00000 0.00428 0.00430 1.12111 D47 0.06487 0.00020 0.00000 0.00938 0.00953 0.07440 D48 0.04216 0.00023 0.00000 0.01157 0.01170 0.05386 D49 1.97317 0.00018 0.00000 0.00741 0.00740 1.98057 D50 -1.70745 -0.00030 0.00000 -0.03671 -0.03662 -1.74407 D51 -1.64179 0.00042 0.00000 0.04667 0.04674 -1.59504 D52 -1.66449 0.00045 0.00000 0.04886 0.04892 -1.61558 D53 0.26652 0.00040 0.00000 0.04470 0.04462 0.31113 D54 2.86908 -0.00007 0.00000 0.00059 0.00059 2.86968 D55 1.20947 -0.00014 0.00000 -0.01281 -0.01268 1.19679 D56 1.18676 -0.00010 0.00000 -0.01062 -0.01050 1.17626 D57 3.11777 -0.00016 0.00000 -0.01478 -0.01480 3.10297 D58 -0.56285 -0.00063 0.00000 -0.05890 -0.05883 -0.62168 D59 -0.08527 -0.00016 0.00000 0.00780 0.00753 -0.07774 D60 -0.07361 -0.00015 0.00000 0.01423 0.01412 -0.05949 D61 1.68758 0.00036 0.00000 0.05336 0.05320 1.74078 D62 -1.99083 -0.00015 0.00000 0.00601 0.00594 -1.98490 D63 1.63240 -0.00043 0.00000 -0.03894 -0.03901 1.59338 D64 1.64406 -0.00042 0.00000 -0.03251 -0.03242 1.61164 D65 -2.87793 0.00010 0.00000 0.00663 0.00666 -2.87127 D66 -0.27316 -0.00041 0.00000 -0.04072 -0.04061 -0.31377 D67 -1.21901 0.00013 0.00000 0.02053 0.02039 -1.19862 D68 -1.20734 0.00014 0.00000 0.02696 0.02698 -1.18036 D69 0.55385 0.00065 0.00000 0.06609 0.06606 0.61991 D70 -3.12457 0.00014 0.00000 0.01874 0.01879 -3.10578 D71 -0.85477 -0.00016 0.00000 -0.00161 -0.00192 -0.85669 D72 -0.55589 -0.00007 0.00000 -0.00201 -0.00225 -0.55814 D73 1.35481 0.00021 0.00000 0.03027 0.03012 1.38493 D74 -2.30070 -0.00024 0.00000 -0.01021 -0.01020 -2.31090 D75 0.54089 0.00013 0.00000 0.01364 0.01410 0.55499 D76 0.85692 0.00018 0.00000 0.00051 0.00070 0.85762 D77 -1.35462 -0.00018 0.00000 -0.03102 -0.03084 -1.38546 D78 2.29842 0.00031 0.00000 0.01266 0.01263 2.31105 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000352 0.000300 NO Maximum Displacement 0.037337 0.001800 NO RMS Displacement 0.010339 0.001200 NO Predicted change in Energy=-6.140283D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036449 0.923636 -0.117113 2 1 0 0.023772 1.471962 -1.042404 3 6 0 1.243146 0.388194 0.313087 4 1 0 2.160027 0.762658 -0.107085 5 1 0 1.333248 0.064778 1.333459 6 6 0 -1.166956 0.431961 0.370662 7 1 0 -1.218544 0.109839 1.394224 8 1 0 -2.089047 0.841197 -0.003382 9 6 0 -0.015576 -1.952868 -0.019913 10 1 0 -0.005429 -2.501129 0.905448 11 6 0 1.188927 -1.462900 -0.506721 12 1 0 2.109720 -1.872001 -0.129628 13 1 0 1.243227 -1.142225 -1.530470 14 6 0 -1.221161 -1.415779 -0.451124 15 1 0 -1.308534 -1.091029 -1.471429 16 1 0 -2.139458 -1.790334 -0.033903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075633 0.000000 3 C 1.388484 2.121033 0.000000 4 H 2.129694 2.437523 1.075843 0.000000 5 H 2.126849 3.056079 1.074186 1.801601 0.000000 6 C 1.388471 2.120422 2.411187 3.377339 2.704224 7 H 2.126361 3.055468 2.703008 3.754310 2.552913 8 H 2.130132 2.437506 3.377702 4.251065 3.755273 9 C 2.878616 3.574423 2.678776 3.480651 2.778820 10 H 3.574409 4.424978 3.202814 4.045581 2.925599 11 C 2.678723 3.202805 2.025235 2.460864 2.396015 12 H 3.480545 4.045544 2.460778 2.635236 2.548459 13 H 2.778790 2.925620 2.396015 2.548554 3.109188 14 C 2.676940 3.199769 3.148198 4.036878 3.449898 15 H 2.775253 2.920279 3.447270 4.162752 4.022724 16 H 3.479530 4.042180 4.038366 5.000869 4.167830 6 7 8 9 10 6 C 0.000000 7 H 1.074292 0.000000 8 H 1.075934 1.801655 0.000000 9 C 2.676870 2.775189 3.479419 0.000000 10 H 3.199713 2.920223 4.042101 1.075633 0.000000 11 C 3.148092 3.447175 4.038233 1.388481 2.120997 12 H 4.036723 4.162589 5.000702 2.129661 2.437424 13 H 3.449833 4.022663 4.167735 2.126855 3.056053 14 C 2.022971 2.394332 2.459195 1.388468 2.120443 15 H 2.394335 3.108400 2.549090 2.126360 3.055488 16 H 2.459274 2.549173 2.632191 2.130138 2.437559 11 12 13 14 15 11 C 0.000000 12 H 1.075835 0.000000 13 H 1.074171 1.801594 0.000000 14 C 2.411190 3.377316 2.704262 0.000000 15 H 2.703010 3.754305 2.552958 1.074299 0.000000 16 H 3.377710 4.251041 3.755306 1.075934 1.801650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412036 -0.001088 0.278875 2 1 0 1.804356 -0.002589 1.280408 3 6 0 0.980323 1.205286 -0.256077 4 1 0 1.303406 2.124384 0.200338 5 1 0 0.826967 1.277585 -1.316799 6 6 0 0.977579 -1.205899 -0.257342 7 1 0 0.822768 -1.275324 -1.318152 8 1 0 1.300280 -2.126678 0.196160 9 6 0 -1.412031 0.000310 -0.278869 10 1 0 -1.804334 -0.000719 -1.280410 11 6 0 -0.979078 1.206229 0.256097 12 1 0 -1.301186 2.125635 -0.200366 13 1 0 -0.825663 1.278398 1.316804 14 6 0 -0.978829 -1.204961 0.257323 15 1 0 -0.824084 -1.274559 1.318138 16 1 0 -1.302508 -2.125403 -0.196166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5935413 4.0275567 2.4706227 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7416053036 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619317770 A.U. after 11 cycles Convg = 0.8978D-08 -V/T = 2.0017 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 0.000276694 0.000583500 -0.000018474 2 1 0.000072498 -0.000023408 -0.000192172 3 6 0.000238528 -0.000147969 -0.000123802 4 1 0.000078177 0.000008120 -0.000032486 5 1 -0.000004609 -0.000125837 -0.000033691 6 6 -0.000622065 -0.000616363 0.000165827 7 1 -0.000076499 0.000001116 -0.000042604 8 1 0.000011992 0.000017045 -0.000040120 9 6 0.000262346 -0.000595316 0.000007322 10 1 0.000075473 0.000019851 0.000188331 11 6 0.000256847 0.000137939 0.000122150 12 1 0.000086032 -0.000016954 0.000025321 13 1 0.000001471 0.000128450 0.000024097 14 6 -0.000597728 0.000642284 -0.000144494 15 1 -0.000072984 0.000000597 0.000050491 16 1 0.000013825 -0.000013054 0.000044303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642284 RMS 0.000240381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000577548 RMS 0.000087200 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02223 0.00285 0.00618 0.00894 0.00896 Eigenvalues --- 0.00989 0.01088 0.01195 0.01257 0.01300 Eigenvalues --- 0.01342 0.01456 0.01577 0.01612 0.01974 Eigenvalues --- 0.02033 0.02034 0.02173 0.03328 0.03972 Eigenvalues --- 0.05029 0.06417 0.06988 0.07217 0.08124 Eigenvalues --- 0.08183 0.08316 0.10107 0.22713 0.22959 Eigenvalues --- 0.25967 0.26275 0.28443 0.29940 0.31428 Eigenvalues --- 0.31602 0.34378 0.36144 0.38753 0.39160 Eigenvalues --- 0.39319 0.41217 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R18 R9 1 -0.30342 0.28388 -0.24374 -0.24044 0.23490 R11 A25 A52 A45 A17 1 0.23185 0.12769 0.12725 -0.12067 -0.12022 RFO step: Lambda0=1.170561275D-06 Lambda=-9.29117442D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00148143 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00015 0.00000 0.00037 0.00037 2.03302 R2 2.62385 0.00026 0.00000 0.00108 0.00108 2.62494 R3 2.62383 0.00058 0.00000 0.00165 0.00166 2.62549 R4 5.25115 0.00008 0.00000 -0.00154 -0.00154 5.24961 R5 5.24447 0.00018 0.00000 0.00432 0.00432 5.24879 R6 2.03305 0.00006 0.00000 0.00020 0.00020 2.03325 R7 2.02992 0.00008 0.00000 0.00015 0.00015 2.03006 R8 3.82714 -0.00005 0.00000 -0.00547 -0.00547 3.82167 R9 4.65020 -0.00001 0.00000 -0.00518 -0.00518 4.64502 R10 4.52781 -0.00009 0.00000 -0.00281 -0.00281 4.52500 R11 4.65036 -0.00001 0.00000 -0.00527 -0.00527 4.64509 R12 5.25121 0.00007 0.00000 -0.00159 -0.00159 5.24962 R13 4.52781 -0.00009 0.00000 -0.00286 -0.00286 4.52495 R14 2.03012 -0.00001 0.00000 -0.00018 -0.00018 2.02994 R15 2.03322 0.00004 0.00000 0.00012 0.00012 2.03334 R16 3.82286 -0.00012 0.00000 -0.00256 -0.00256 3.82030 R17 4.52464 -0.00008 0.00000 -0.00342 -0.00342 4.52121 R18 4.64735 -0.00009 0.00000 -0.00196 -0.00196 4.64540 R19 5.24435 0.00018 0.00000 0.00440 0.00440 5.24874 R20 4.52463 -0.00008 0.00000 -0.00344 -0.00344 4.52119 R21 4.64720 -0.00009 0.00000 -0.00179 -0.00179 4.64541 R22 2.03265 0.00015 0.00000 0.00037 0.00037 2.03302 R23 2.62385 0.00027 0.00000 0.00110 0.00110 2.62495 R24 2.62382 0.00058 0.00000 0.00166 0.00166 2.62549 R25 2.03303 0.00006 0.00000 0.00022 0.00022 2.03325 R26 2.02989 0.00008 0.00000 0.00018 0.00018 2.03007 R27 2.03013 -0.00001 0.00000 -0.00019 -0.00019 2.02994 R28 2.03322 0.00004 0.00000 0.00012 0.00013 2.03335 A1 2.06389 -0.00004 0.00000 -0.00097 -0.00098 2.06291 A2 2.06293 0.00003 0.00000 -0.00037 -0.00037 2.06255 A3 1.51734 0.00000 0.00000 -0.00281 -0.00281 1.51453 A4 1.51533 0.00003 0.00000 -0.00048 -0.00048 1.51485 A5 2.10347 -0.00001 0.00000 -0.00008 -0.00008 2.10339 A6 1.86757 0.00004 0.00000 -0.00047 -0.00047 1.86710 A7 1.86692 0.00000 0.00000 -0.00054 -0.00054 1.86638 A8 0.95522 0.00011 0.00000 0.00123 0.00123 0.95645 A9 2.07765 0.00001 0.00000 -0.00039 -0.00039 2.07726 A10 2.07524 -0.00002 0.00000 -0.00026 -0.00026 2.07498 A11 1.77602 0.00003 0.00000 0.00092 0.00092 1.77694 A12 2.21994 0.00005 0.00000 0.00155 0.00155 2.22149 A13 1.98700 0.00002 0.00000 -0.00035 -0.00035 1.98665 A14 1.52008 -0.00003 0.00000 -0.00106 -0.00106 1.51903 A15 1.49251 0.00000 0.00000 0.00002 0.00002 1.49253 A16 1.43520 -0.00004 0.00000 0.00117 0.00117 1.43637 A17 2.13953 -0.00002 0.00000 0.00151 0.00151 2.14104 A18 0.75960 0.00004 0.00000 0.00069 0.00069 0.76030 A19 1.28206 0.00006 0.00000 -0.00039 -0.00040 1.28167 A20 2.07432 -0.00003 0.00000 0.00110 0.00111 2.07542 A21 2.07827 -0.00004 0.00000 -0.00099 -0.00099 2.07728 A22 1.77619 -0.00001 0.00000 0.00130 0.00129 1.77749 A23 2.22048 0.00001 0.00000 0.00144 0.00144 2.22192 A24 1.98682 0.00007 0.00000 -0.00067 -0.00067 1.98614 A25 2.14059 0.00003 0.00000 -0.00066 -0.00067 2.13992 A26 1.43719 0.00000 0.00000 -0.00252 -0.00252 1.43467 A27 1.49452 -0.00002 0.00000 -0.00182 -0.00182 1.49270 A28 1.51839 0.00002 0.00000 0.00169 0.00169 1.52008 A29 0.76015 0.00004 0.00000 0.00027 0.00027 0.76042 A30 1.28341 0.00005 0.00000 -0.00124 -0.00124 1.28216 A31 0.95521 0.00011 0.00000 0.00126 0.00126 0.95647 A32 1.51729 0.00000 0.00000 -0.00278 -0.00278 1.51451 A33 1.86696 0.00000 0.00000 -0.00056 -0.00057 1.86639 A34 1.51533 0.00003 0.00000 -0.00050 -0.00050 1.51483 A35 1.86754 0.00004 0.00000 -0.00044 -0.00045 1.86709 A36 2.06384 -0.00004 0.00000 -0.00092 -0.00092 2.06292 A37 2.06296 0.00003 0.00000 -0.00040 -0.00040 2.06256 A38 2.10348 -0.00001 0.00000 -0.00011 -0.00011 2.10337 A39 1.77607 0.00003 0.00000 0.00089 0.00089 1.77696 A40 0.75959 0.00004 0.00000 0.00070 0.00070 0.76029 A41 2.21997 0.00005 0.00000 0.00153 0.00153 2.22150 A42 1.52001 -0.00003 0.00000 -0.00102 -0.00101 1.51899 A43 1.43522 -0.00004 0.00000 0.00118 0.00118 1.43640 A44 1.49242 0.00000 0.00000 0.00007 0.00007 1.49249 A45 2.13955 -0.00002 0.00000 0.00152 0.00152 2.14107 A46 2.07762 0.00001 0.00000 -0.00036 -0.00036 2.07726 A47 2.07527 -0.00002 0.00000 -0.00030 -0.00030 2.07497 A48 1.98703 0.00002 0.00000 -0.00037 -0.00037 1.98666 A49 1.28204 0.00006 0.00000 -0.00040 -0.00040 1.28164 A50 1.77612 0.00000 0.00000 0.00135 0.00135 1.77747 A51 0.76017 0.00004 0.00000 0.00026 0.00026 0.76042 A52 2.14059 0.00003 0.00000 -0.00064 -0.00065 2.13994 A53 1.49461 -0.00002 0.00000 -0.00192 -0.00192 1.49269 A54 2.22044 0.00001 0.00000 0.00147 0.00146 2.22190 A55 1.43718 0.00000 0.00000 -0.00249 -0.00249 1.43469 A56 1.51846 0.00002 0.00000 0.00161 0.00161 1.52007 A57 2.07431 -0.00003 0.00000 0.00110 0.00110 2.07541 A58 2.07828 -0.00004 0.00000 -0.00099 -0.00098 2.07730 A59 1.98680 0.00007 0.00000 -0.00065 -0.00066 1.98614 A60 1.28341 0.00005 0.00000 -0.00126 -0.00126 1.28215 D1 0.31119 0.00002 0.00000 0.00376 0.00376 0.31494 D2 2.86969 0.00004 0.00000 0.00179 0.00179 2.87148 D3 -1.59508 0.00000 0.00000 0.00364 0.00364 -1.59144 D4 -1.61565 0.00001 0.00000 0.00442 0.00442 -1.61123 D5 3.10303 -0.00003 0.00000 -0.00084 -0.00085 3.10218 D6 -0.62165 0.00000 0.00000 -0.00281 -0.00281 -0.62447 D7 1.19676 -0.00005 0.00000 -0.00096 -0.00096 1.19580 D8 1.17619 -0.00004 0.00000 -0.00019 -0.00018 1.17601 D9 1.98066 0.00006 0.00000 0.00256 0.00256 1.98322 D10 -1.74402 0.00008 0.00000 0.00060 0.00060 -1.74343 D11 0.07439 0.00004 0.00000 0.00245 0.00245 0.07684 D12 0.05383 0.00005 0.00000 0.00322 0.00322 0.05705 D13 -2.87124 -0.00005 0.00000 -0.00094 -0.00094 -2.87217 D14 -0.31371 -0.00003 0.00000 -0.00218 -0.00217 -0.31588 D15 1.59338 -0.00006 0.00000 -0.00139 -0.00139 1.59198 D16 1.61162 -0.00003 0.00000 0.00067 0.00067 1.61229 D17 0.61992 0.00001 0.00000 0.00378 0.00378 0.62370 D18 -3.10573 0.00002 0.00000 0.00254 0.00254 -3.10319 D19 -1.19865 0.00000 0.00000 0.00332 0.00332 -1.19533 D20 -1.18041 0.00003 0.00000 0.00539 0.00539 -1.17502 D21 1.74080 -0.00006 0.00000 0.00285 0.00285 1.74365 D22 -1.98486 -0.00004 0.00000 0.00161 0.00161 -1.98324 D23 -0.07777 -0.00007 0.00000 0.00239 0.00239 -0.07538 D24 -0.05953 -0.00004 0.00000 0.00446 0.00446 -0.05507 D25 3.09572 -0.00005 0.00000 -0.00088 -0.00088 3.09485 D26 -1.11785 -0.00002 0.00000 -0.00222 -0.00222 -1.12006 D27 -1.64683 -0.00001 0.00000 0.00047 0.00047 -1.64636 D28 -3.09201 -0.00001 0.00000 -0.00413 -0.00413 -3.09614 D29 1.12112 0.00002 0.00000 -0.00290 -0.00290 1.11822 D30 1.64666 0.00002 0.00000 -0.00098 -0.00098 1.64567 D31 1.38488 -0.00002 0.00000 0.00168 0.00168 1.38656 D32 -2.31097 0.00000 0.00000 -0.00020 -0.00020 -2.31117 D33 -0.85668 -0.00005 0.00000 -0.00077 -0.00077 -0.85745 D34 -0.55811 0.00000 0.00000 0.00042 0.00042 -0.55769 D35 -0.95866 0.00000 0.00000 -0.00167 -0.00167 -0.96033 D36 -1.64686 -0.00001 0.00000 0.00053 0.00052 -1.64634 D37 3.09565 -0.00004 0.00000 -0.00078 -0.00078 3.09487 D38 -1.11789 -0.00001 0.00000 -0.00214 -0.00214 -1.12003 D39 -1.38552 0.00009 0.00000 -0.00047 -0.00047 -1.38599 D40 2.31098 0.00010 0.00000 0.00085 0.00085 2.31183 D41 0.55501 0.00006 0.00000 0.00411 0.00411 0.55912 D42 0.85762 0.00009 0.00000 0.00001 0.00000 0.85763 D43 0.96206 0.00000 0.00000 -0.00325 -0.00325 0.95881 D44 1.64665 0.00002 0.00000 -0.00100 -0.00100 1.64565 D45 -3.09207 -0.00001 0.00000 -0.00410 -0.00410 -3.09617 D46 1.12111 0.00002 0.00000 -0.00293 -0.00293 1.11818 D47 0.07440 0.00004 0.00000 0.00246 0.00246 0.07686 D48 0.05386 0.00004 0.00000 0.00321 0.00321 0.05707 D49 1.98057 0.00006 0.00000 0.00263 0.00263 1.98320 D50 -1.74407 0.00008 0.00000 0.00062 0.00062 -1.74345 D51 -1.59504 0.00000 0.00000 0.00364 0.00364 -1.59140 D52 -1.61558 0.00000 0.00000 0.00439 0.00439 -1.61119 D53 0.31113 0.00002 0.00000 0.00381 0.00381 0.31494 D54 2.86968 0.00004 0.00000 0.00180 0.00180 2.87147 D55 1.19679 -0.00005 0.00000 -0.00098 -0.00098 1.19582 D56 1.17626 -0.00004 0.00000 -0.00023 -0.00023 1.17603 D57 3.10297 -0.00003 0.00000 -0.00081 -0.00081 3.10216 D58 -0.62168 0.00000 0.00000 -0.00282 -0.00282 -0.62450 D59 -0.07774 -0.00007 0.00000 0.00235 0.00235 -0.07539 D60 -0.05949 -0.00004 0.00000 0.00441 0.00441 -0.05508 D61 1.74078 -0.00006 0.00000 0.00286 0.00286 1.74365 D62 -1.98490 -0.00004 0.00000 0.00166 0.00166 -1.98324 D63 1.59338 -0.00006 0.00000 -0.00142 -0.00142 1.59196 D64 1.61164 -0.00003 0.00000 0.00064 0.00064 1.61228 D65 -2.87127 -0.00005 0.00000 -0.00091 -0.00091 -2.87218 D66 -0.31377 -0.00003 0.00000 -0.00211 -0.00211 -0.31588 D67 -1.19862 0.00000 0.00000 0.00330 0.00330 -1.19532 D68 -1.18036 0.00003 0.00000 0.00535 0.00536 -1.17501 D69 0.61991 0.00001 0.00000 0.00381 0.00381 0.62372 D70 -3.10578 0.00003 0.00000 0.00261 0.00261 -3.10317 D71 -0.85669 -0.00005 0.00000 -0.00076 -0.00076 -0.85745 D72 -0.55814 0.00000 0.00000 0.00044 0.00044 -0.55770 D73 1.38493 -0.00003 0.00000 0.00167 0.00167 1.38660 D74 -2.31090 0.00000 0.00000 -0.00024 -0.00024 -2.31115 D75 0.55499 0.00006 0.00000 0.00413 0.00413 0.55912 D76 0.85762 0.00009 0.00000 0.00001 0.00000 0.85761 D77 -1.38546 0.00009 0.00000 -0.00052 -0.00052 -1.38599 D78 2.31105 0.00010 0.00000 0.00077 0.00076 2.31181 Item Value Threshold Converged? Maximum Force 0.000578 0.000450 NO RMS Force 0.000087 0.000300 YES Maximum Displacement 0.007391 0.001800 NO RMS Displacement 0.001481 0.001200 NO Predicted change in Energy=-4.060591D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037187 0.924051 -0.116354 2 1 0 0.025897 1.470958 -1.042731 3 6 0 1.243583 0.386326 0.313691 4 1 0 2.160954 0.760858 -0.105624 5 1 0 1.333135 0.062737 1.334138 6 6 0 -1.167733 0.431746 0.369538 7 1 0 -1.222455 0.110116 1.392994 8 1 0 -2.088754 0.841648 -0.006588 9 6 0 -0.014859 -1.953328 -0.020690 10 1 0 -0.003281 -2.500221 0.905690 11 6 0 1.189441 -1.461059 -0.507337 12 1 0 2.110707 -1.870249 -0.131175 13 1 0 1.243145 -1.140202 -1.531159 14 6 0 -1.221829 -1.415524 -0.449971 15 1 0 -1.312325 -1.091170 -1.470023 16 1 0 -2.139002 -1.790728 -0.030690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075829 0.000000 3 C 1.389057 2.121100 0.000000 4 H 2.130055 2.437391 1.075950 0.000000 5 H 2.127269 3.056381 1.074264 1.801547 0.000000 6 C 1.389348 2.121136 2.412391 3.378498 2.705728 7 H 2.127749 3.056637 2.706018 3.757229 2.556706 8 H 2.130366 2.437493 3.378515 4.251629 3.756803 9 C 2.879439 3.573788 2.677586 3.479681 2.777979 10 H 3.573773 4.423513 3.199577 4.042439 2.922043 11 C 2.677557 3.199564 2.022338 2.458074 2.394501 12 H 3.479630 4.042404 2.458036 2.631712 2.547194 13 H 2.777976 2.922056 2.394527 2.547264 3.108873 14 C 2.677692 3.199995 3.147714 4.037132 3.449079 15 H 2.777538 2.921972 3.449246 4.165964 4.024088 16 H 3.480396 4.043465 4.037331 5.000582 4.165792 6 7 8 9 10 6 C 0.000000 7 H 1.074198 0.000000 8 H 1.075997 1.801233 0.000000 9 C 2.677680 2.777515 3.480392 0.000000 10 H 3.199975 2.921936 4.043456 1.075829 0.000000 11 C 3.147680 3.449216 4.037298 1.389062 2.121106 12 H 4.037086 4.165922 5.000538 2.130057 2.437396 13 H 3.449058 4.024071 4.165765 2.127267 3.056382 14 C 2.021615 2.392509 2.458246 1.389349 2.121142 15 H 2.392523 3.106129 2.545638 2.127745 3.056638 16 H 2.458238 2.545612 2.632966 2.130380 2.437517 11 12 13 14 15 11 C 0.000000 12 H 1.075949 0.000000 13 H 1.074265 1.801552 0.000000 14 C 2.412382 3.378492 2.705711 0.000000 15 H 2.705996 3.757210 2.556671 1.074198 0.000000 16 H 3.378521 4.251640 3.756795 1.076002 1.801237 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412616 0.000005 0.278021 2 1 0 1.803508 0.000081 1.280325 3 6 0 0.978144 1.205976 -0.257094 4 1 0 1.301180 2.125654 0.198436 5 1 0 0.824473 1.277670 -1.317890 6 6 0 0.977554 -1.206414 -0.256357 7 1 0 0.823046 -1.279036 -1.316901 8 1 0 1.300971 -2.125975 0.199253 9 6 0 -1.412623 0.000463 -0.278028 10 1 0 -1.803494 0.000676 -1.280339 11 6 0 -0.977733 1.206282 0.257101 12 1 0 -1.300434 2.126074 -0.198435 13 1 0 -0.824067 1.277910 1.317903 14 6 0 -0.977964 -1.206100 0.256357 15 1 0 -0.823495 -1.278761 1.316905 16 1 0 -1.301663 -2.125566 -0.199252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901059 4.0306649 2.4705226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7238506679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619321663 A.U. after 10 cycles Convg = 0.3235D-08 -V/T = 2.0017 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 -0.000121544 -0.000052627 0.000041012 2 1 0.000013786 0.000029337 -0.000001366 3 6 0.000025716 -0.000011152 -0.000097818 4 1 0.000017041 0.000026472 0.000000276 5 1 -0.000015902 -0.000086265 -0.000058379 6 6 -0.000030387 -0.000175719 -0.000063078 7 1 0.000077853 0.000052574 0.000051220 8 1 0.000022158 -0.000004175 -0.000040272 9 6 -0.000118271 0.000062032 -0.000036107 10 1 0.000012426 -0.000029860 0.000000741 11 6 0.000031514 0.000005647 0.000096902 12 1 0.000016461 -0.000029148 -0.000002806 13 1 -0.000008871 0.000088042 0.000060638 14 6 -0.000022235 0.000176074 0.000065647 15 1 0.000072711 -0.000054474 -0.000054494 16 1 0.000027545 0.000003245 0.000037884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176074 RMS 0.000062007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044624 RMS 0.000016191 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02111 0.00144 0.00618 0.00744 0.00894 Eigenvalues --- 0.00951 0.01087 0.01196 0.01300 0.01302 Eigenvalues --- 0.01342 0.01456 0.01590 0.01785 0.01956 Eigenvalues --- 0.01982 0.02034 0.02175 0.03377 0.03969 Eigenvalues --- 0.05063 0.06412 0.06981 0.07215 0.08103 Eigenvalues --- 0.08179 0.08305 0.10100 0.22709 0.22979 Eigenvalues --- 0.25963 0.26272 0.28447 0.29929 0.31424 Eigenvalues --- 0.31600 0.34376 0.36141 0.38755 0.39156 Eigenvalues --- 0.39318 0.41214 Eigenvectors required to have negative eigenvalues: R16 R8 R21 R18 R9 1 0.31405 -0.28089 0.25197 0.24893 -0.22645 R11 A25 A52 D21 D61 1 -0.22335 -0.12662 -0.12626 -0.12543 -0.12490 RFO step: Lambda0=2.444648306D-07 Lambda=-2.78376360D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00197408 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000306 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00011 0.00011 2.03313 R2 2.62494 0.00002 0.00000 0.00154 0.00154 2.62648 R3 2.62549 -0.00004 0.00000 -0.00132 -0.00132 2.62417 R4 5.24961 -0.00003 0.00000 -0.00733 -0.00733 5.24228 R5 5.24879 -0.00002 0.00000 0.00437 0.00436 5.25315 R6 2.03325 0.00002 0.00000 0.00009 0.00009 2.03334 R7 2.03006 0.00000 0.00000 -0.00015 -0.00015 2.02991 R8 3.82167 -0.00002 0.00000 -0.00708 -0.00708 3.81459 R9 4.64502 0.00001 0.00000 -0.00486 -0.00486 4.64015 R10 4.52500 -0.00004 0.00000 -0.00620 -0.00620 4.51880 R11 4.64509 0.00001 0.00000 -0.00497 -0.00497 4.64012 R12 5.24962 -0.00003 0.00000 -0.00721 -0.00722 5.24240 R13 4.52495 -0.00004 0.00000 -0.00599 -0.00599 4.51897 R14 2.02994 0.00002 0.00000 0.00034 0.00034 2.03028 R15 2.03334 0.00001 0.00000 0.00009 0.00009 2.03343 R16 3.82030 -0.00004 0.00000 -0.00267 -0.00267 3.81763 R17 4.52121 0.00001 0.00000 -0.00018 -0.00017 4.52104 R18 4.64540 -0.00003 0.00000 -0.00339 -0.00339 4.64201 R19 5.24874 -0.00002 0.00000 0.00450 0.00449 5.25324 R20 4.52119 0.00001 0.00000 -0.00006 -0.00006 4.52113 R21 4.64541 -0.00003 0.00000 -0.00338 -0.00338 4.64203 R22 2.03302 0.00002 0.00000 0.00011 0.00011 2.03313 R23 2.62495 0.00002 0.00000 0.00150 0.00151 2.62645 R24 2.62549 -0.00004 0.00000 -0.00133 -0.00133 2.62416 R25 2.03325 0.00002 0.00000 0.00007 0.00007 2.03332 R26 2.03007 0.00000 0.00000 -0.00017 -0.00017 2.02989 R27 2.02994 0.00002 0.00000 0.00033 0.00033 2.03027 R28 2.03335 0.00001 0.00000 0.00006 0.00007 2.03341 A1 2.06291 -0.00002 0.00000 -0.00070 -0.00070 2.06222 A2 2.06255 0.00002 0.00000 0.00051 0.00052 2.06307 A3 1.51453 0.00000 0.00000 -0.00182 -0.00181 1.51271 A4 1.51485 0.00001 0.00000 0.00196 0.00196 1.51681 A5 2.10339 0.00000 0.00000 -0.00029 -0.00030 2.10309 A6 1.86710 -0.00001 0.00000 -0.00159 -0.00159 1.86551 A7 1.86638 0.00000 0.00000 0.00027 0.00026 1.86664 A8 0.95645 -0.00001 0.00000 0.00008 0.00008 0.95653 A9 2.07726 0.00001 0.00000 -0.00031 -0.00031 2.07695 A10 2.07498 0.00000 0.00000 0.00011 0.00011 2.07508 A11 1.77694 0.00000 0.00000 0.00022 0.00022 1.77716 A12 2.22149 0.00000 0.00000 0.00072 0.00071 2.22220 A13 1.98665 -0.00001 0.00000 -0.00052 -0.00052 1.98613 A14 1.51903 0.00000 0.00000 -0.00063 -0.00062 1.51840 A15 1.49253 0.00001 0.00000 0.00147 0.00147 1.49400 A16 1.43637 -0.00001 0.00000 0.00104 0.00105 1.43742 A17 2.14104 -0.00001 0.00000 0.00106 0.00106 2.14210 A18 0.76030 0.00000 0.00000 0.00080 0.00080 0.76109 A19 1.28167 0.00001 0.00000 0.00097 0.00097 1.28264 A20 2.07542 -0.00002 0.00000 -0.00175 -0.00175 2.07367 A21 2.07728 -0.00003 0.00000 -0.00036 -0.00036 2.07692 A22 1.77749 0.00001 0.00000 0.00134 0.00134 1.77882 A23 2.22192 0.00001 0.00000 0.00168 0.00167 2.22359 A24 1.98614 0.00003 0.00000 0.00101 0.00100 1.98715 A25 2.13992 0.00003 0.00000 0.00117 0.00117 2.14109 A26 1.43467 0.00001 0.00000 -0.00008 -0.00008 1.43459 A27 1.49270 0.00000 0.00000 -0.00164 -0.00164 1.49106 A28 1.52008 0.00001 0.00000 0.00069 0.00069 1.52077 A29 0.76042 0.00002 0.00000 0.00068 0.00068 0.76110 A30 1.28216 -0.00002 0.00000 -0.00235 -0.00235 1.27981 A31 0.95647 -0.00001 0.00000 -0.00002 -0.00001 0.95645 A32 1.51451 0.00000 0.00000 -0.00177 -0.00177 1.51274 A33 1.86639 0.00000 0.00000 0.00020 0.00020 1.86659 A34 1.51483 0.00001 0.00000 0.00199 0.00199 1.51682 A35 1.86709 -0.00001 0.00000 -0.00160 -0.00161 1.86549 A36 2.06292 -0.00002 0.00000 -0.00071 -0.00071 2.06220 A37 2.06256 0.00002 0.00000 0.00047 0.00047 2.06303 A38 2.10337 0.00000 0.00000 -0.00023 -0.00023 2.10314 A39 1.77696 0.00000 0.00000 0.00019 0.00019 1.77715 A40 0.76029 0.00000 0.00000 0.00080 0.00080 0.76109 A41 2.22150 0.00000 0.00000 0.00071 0.00070 2.22221 A42 1.51899 0.00000 0.00000 -0.00057 -0.00057 1.51842 A43 1.43640 -0.00001 0.00000 0.00091 0.00091 1.43732 A44 1.49249 0.00001 0.00000 0.00156 0.00156 1.49405 A45 2.14107 -0.00001 0.00000 0.00092 0.00092 2.14199 A46 2.07726 0.00001 0.00000 -0.00032 -0.00032 2.07694 A47 2.07497 0.00000 0.00000 0.00017 0.00017 2.07513 A48 1.98666 -0.00001 0.00000 -0.00053 -0.00053 1.98612 A49 1.28164 0.00001 0.00000 0.00106 0.00107 1.28271 A50 1.77747 0.00001 0.00000 0.00136 0.00136 1.77884 A51 0.76042 0.00002 0.00000 0.00067 0.00067 0.76110 A52 2.13994 0.00003 0.00000 0.00109 0.00110 2.14104 A53 1.49269 0.00000 0.00000 -0.00163 -0.00163 1.49106 A54 2.22190 0.00001 0.00000 0.00171 0.00170 2.22360 A55 1.43469 0.00001 0.00000 -0.00015 -0.00015 1.43454 A56 1.52007 0.00001 0.00000 0.00069 0.00069 1.52076 A57 2.07541 -0.00002 0.00000 -0.00171 -0.00170 2.07371 A58 2.07730 -0.00003 0.00000 -0.00039 -0.00039 2.07691 A59 1.98614 0.00003 0.00000 0.00101 0.00101 1.98715 A60 1.28215 -0.00002 0.00000 -0.00231 -0.00231 1.27984 D1 0.31494 0.00000 0.00000 0.00296 0.00296 0.31790 D2 2.87148 0.00001 0.00000 0.00145 0.00145 2.87293 D3 -1.59144 -0.00001 0.00000 0.00193 0.00193 -1.58951 D4 -1.61123 -0.00001 0.00000 0.00361 0.00361 -1.60762 D5 3.10218 0.00001 0.00000 0.00156 0.00156 3.10374 D6 -0.62447 0.00001 0.00000 0.00005 0.00005 -0.62441 D7 1.19580 -0.00001 0.00000 0.00053 0.00053 1.19633 D8 1.17601 -0.00001 0.00000 0.00221 0.00221 1.17822 D9 1.98322 0.00000 0.00000 0.00414 0.00414 1.98736 D10 -1.74343 0.00001 0.00000 0.00263 0.00263 -1.74080 D11 0.07684 -0.00001 0.00000 0.00311 0.00311 0.07995 D12 0.05705 -0.00001 0.00000 0.00479 0.00479 0.06184 D13 -2.87217 0.00002 0.00000 0.00338 0.00338 -2.86879 D14 -0.31588 0.00000 0.00000 0.00169 0.00169 -0.31419 D15 1.59198 0.00000 0.00000 0.00167 0.00167 1.59365 D16 1.61229 0.00001 0.00000 0.00385 0.00385 1.61614 D17 0.62370 0.00003 0.00000 0.00502 0.00502 0.62872 D18 -3.10319 0.00001 0.00000 0.00332 0.00333 -3.09986 D19 -1.19533 0.00000 0.00000 0.00331 0.00331 -1.19202 D20 -1.17502 0.00001 0.00000 0.00549 0.00549 -1.16953 D21 1.74365 0.00002 0.00000 0.00521 0.00521 1.74886 D22 -1.98324 0.00000 0.00000 0.00351 0.00351 -1.97973 D23 -0.07538 0.00000 0.00000 0.00349 0.00349 -0.07189 D24 -0.05507 0.00000 0.00000 0.00567 0.00568 -0.04939 D25 3.09485 -0.00001 0.00000 -0.00220 -0.00220 3.09265 D26 -1.12006 0.00001 0.00000 -0.00220 -0.00220 -1.12226 D27 -1.64636 0.00000 0.00000 0.00148 0.00148 -1.64488 D28 -3.09614 0.00001 0.00000 -0.00093 -0.00093 -3.09707 D29 1.11822 0.00003 0.00000 -0.00066 -0.00065 1.11756 D30 1.64567 0.00002 0.00000 0.00268 0.00268 1.64835 D31 1.38656 -0.00002 0.00000 0.00025 0.00025 1.38681 D32 -2.31117 -0.00001 0.00000 -0.00113 -0.00113 -2.31230 D33 -0.85745 -0.00001 0.00000 -0.00124 -0.00124 -0.85869 D34 -0.55769 -0.00001 0.00000 0.00103 0.00103 -0.55666 D35 -0.96033 0.00001 0.00000 -0.00310 -0.00310 -0.96343 D36 -1.64634 0.00000 0.00000 0.00137 0.00137 -1.64497 D37 3.09487 -0.00001 0.00000 -0.00231 -0.00231 3.09256 D38 -1.12003 0.00001 0.00000 -0.00236 -0.00236 -1.12239 D39 -1.38599 -0.00003 0.00000 -0.00173 -0.00172 -1.38771 D40 2.31183 0.00001 0.00000 0.00026 0.00027 2.31209 D41 0.55912 -0.00003 0.00000 0.00102 0.00103 0.56015 D42 0.85763 -0.00001 0.00000 -0.00027 -0.00027 0.85735 D43 0.95881 0.00001 0.00000 -0.00379 -0.00379 0.95502 D44 1.64565 0.00002 0.00000 0.00277 0.00277 1.64842 D45 -3.09617 0.00002 0.00000 -0.00080 -0.00080 -3.09697 D46 1.11818 0.00003 0.00000 -0.00051 -0.00051 1.11767 D47 0.07686 -0.00001 0.00000 0.00304 0.00304 0.07990 D48 0.05707 -0.00001 0.00000 0.00472 0.00472 0.06179 D49 1.98320 0.00000 0.00000 0.00414 0.00413 1.98734 D50 -1.74345 0.00001 0.00000 0.00270 0.00270 -1.74075 D51 -1.59140 -0.00001 0.00000 0.00185 0.00185 -1.58955 D52 -1.61119 -0.00001 0.00000 0.00352 0.00352 -1.60767 D53 0.31494 0.00000 0.00000 0.00294 0.00294 0.31788 D54 2.87147 0.00001 0.00000 0.00151 0.00151 2.87298 D55 1.19582 -0.00001 0.00000 0.00046 0.00046 1.19628 D56 1.17603 -0.00001 0.00000 0.00214 0.00214 1.17816 D57 3.10216 0.00001 0.00000 0.00156 0.00155 3.10371 D58 -0.62450 0.00001 0.00000 0.00012 0.00012 -0.62438 D59 -0.07539 0.00000 0.00000 0.00356 0.00356 -0.07184 D60 -0.05508 0.00000 0.00000 0.00572 0.00573 -0.04935 D61 1.74365 0.00002 0.00000 0.00523 0.00522 1.74887 D62 -1.98324 0.00000 0.00000 0.00357 0.00357 -1.97967 D63 1.59196 0.00000 0.00000 0.00173 0.00173 1.59369 D64 1.61228 0.00001 0.00000 0.00390 0.00390 1.61618 D65 -2.87218 0.00002 0.00000 0.00340 0.00340 -2.86879 D66 -0.31588 0.00000 0.00000 0.00174 0.00174 -0.31414 D67 -1.19532 0.00000 0.00000 0.00335 0.00335 -1.19198 D68 -1.17501 0.00001 0.00000 0.00551 0.00552 -1.16949 D69 0.62372 0.00002 0.00000 0.00502 0.00502 0.62873 D70 -3.10317 0.00001 0.00000 0.00336 0.00336 -3.09981 D71 -0.85745 -0.00001 0.00000 -0.00126 -0.00126 -0.85871 D72 -0.55770 -0.00001 0.00000 0.00103 0.00103 -0.55667 D73 1.38660 -0.00002 0.00000 0.00016 0.00016 1.38675 D74 -2.31115 -0.00001 0.00000 -0.00115 -0.00115 -2.31230 D75 0.55912 -0.00003 0.00000 0.00104 0.00104 0.56016 D76 0.85761 -0.00001 0.00000 -0.00025 -0.00025 0.85736 D77 -1.38599 -0.00003 0.00000 -0.00171 -0.00171 -1.38770 D78 2.31181 0.00001 0.00000 0.00026 0.00026 2.31207 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.009219 0.001800 NO RMS Displacement 0.001974 0.001200 NO Predicted change in Energy=-1.269516D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037195 0.923736 -0.116216 2 1 0 0.028039 1.470842 -1.042565 3 6 0 1.243235 0.383818 0.314707 4 1 0 2.161422 0.759293 -0.102088 5 1 0 1.331324 0.058540 1.334661 6 6 0 -1.167994 0.431896 0.367478 7 1 0 -1.223453 0.113512 1.392099 8 1 0 -2.088185 0.841201 -0.011455 9 6 0 -0.014829 -1.953011 -0.020883 10 1 0 -0.001151 -2.500234 0.905342 11 6 0 1.189172 -1.458567 -0.508340 12 1 0 2.111068 -1.868776 -0.134728 13 1 0 1.241580 -1.135851 -1.531549 14 6 0 -1.221994 -1.415659 -0.447898 15 1 0 -1.313476 -1.094455 -1.469045 16 1 0 -2.138140 -1.790325 -0.025812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 C 1.389871 2.121441 0.000000 4 H 2.130630 2.437648 1.075996 0.000000 5 H 2.127999 3.056854 1.074184 1.801213 0.000000 6 C 1.388649 2.120879 2.412286 3.378268 2.705813 7 H 2.126196 3.055515 2.705252 3.755930 2.556013 8 H 2.129560 2.436809 3.378453 4.251363 3.757343 9 C 2.878796 3.573296 2.675091 3.478399 2.774160 10 H 3.573321 4.423194 3.196108 4.039326 2.916698 11 C 2.675105 3.196102 2.018592 2.455446 2.391333 12 H 3.478422 4.039335 2.455464 2.628754 2.545909 13 H 2.774097 2.916614 2.391246 2.545789 3.106411 14 C 2.677375 3.201265 3.145956 4.037017 3.445317 15 H 2.779848 2.926140 3.450193 4.168917 4.023075 16 H 3.479423 4.044914 4.034420 4.999261 4.160092 6 7 8 9 10 6 C 0.000000 7 H 1.074380 0.000000 8 H 1.076045 1.802015 0.000000 9 C 2.677386 2.779893 3.479442 0.000000 10 H 3.201282 2.926196 4.044925 1.075888 0.000000 11 C 3.145973 3.450197 4.034464 1.389859 2.121423 12 H 4.037023 4.168896 4.999290 2.130609 2.437612 13 H 3.445313 4.023060 4.160139 2.128010 3.056855 14 C 2.020202 2.392479 2.456458 1.388645 2.120854 15 H 2.392432 3.106997 2.543915 2.126211 3.055508 16 H 2.456446 2.543958 2.632040 2.129540 2.436748 11 12 13 14 15 11 C 0.000000 12 H 1.075988 0.000000 13 H 1.074174 1.801194 0.000000 14 C 2.412305 3.378268 2.705880 0.000000 15 H 2.705324 3.755992 2.556155 1.074375 0.000000 16 H 3.378447 4.251327 3.757404 1.076037 1.802007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412414 0.000478 0.277406 2 1 0 1.803853 0.002782 1.279555 3 6 0 0.975449 1.206004 -0.258793 4 1 0 1.299743 2.126503 0.194287 5 1 0 0.819663 1.276238 -1.319298 6 6 0 0.977594 -1.206277 -0.254590 7 1 0 0.826159 -1.279765 -1.315702 8 1 0 1.300356 -2.124850 0.203583 9 6 0 -1.412421 0.000248 -0.277370 10 1 0 -1.803895 0.002470 -1.279506 11 6 0 -0.975661 1.205856 0.258781 12 1 0 -1.300128 2.126274 -0.194321 13 1 0 -0.819793 1.276179 1.319257 14 6 0 -0.977388 -1.206445 0.254583 15 1 0 -0.825889 -1.279967 1.315679 16 1 0 -1.299992 -2.125043 -0.203630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910873 4.0359447 2.4724915 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7867119970 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619320001 A.U. after 9 cycles Convg = 0.6545D-08 -V/T = 2.0017 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 0.000456805 0.000000301 -0.000198003 2 1 0.000010830 0.000006213 0.000020454 3 6 -0.000124402 -0.000149481 -0.000264122 4 1 -0.000008062 0.000046916 -0.000007187 5 1 -0.000046085 0.000082576 0.000087681 6 6 -0.000170872 0.000290278 0.000415965 7 1 -0.000125583 -0.000130994 -0.000140292 8 1 0.000011996 -0.000015960 0.000089324 9 6 0.000457697 -0.000023983 0.000183937 10 1 0.000011307 -0.000007518 -0.000021315 11 6 -0.000103808 0.000165281 0.000272043 12 1 -0.000004048 -0.000048469 0.000010139 13 1 -0.000056160 -0.000084869 -0.000094070 14 6 -0.000199905 -0.000275625 -0.000407413 15 1 -0.000112371 0.000132961 0.000141902 16 1 0.000002661 0.000012371 -0.000089043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457697 RMS 0.000173278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000260264 RMS 0.000051188 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02292 0.00370 0.00618 0.00774 0.00894 Eigenvalues --- 0.00944 0.01087 0.01212 0.01255 0.01300 Eigenvalues --- 0.01342 0.01456 0.01584 0.01737 0.01924 Eigenvalues --- 0.01977 0.02034 0.02175 0.03618 0.03967 Eigenvalues --- 0.05078 0.06409 0.06977 0.07210 0.08119 Eigenvalues --- 0.08176 0.08301 0.10096 0.22703 0.23116 Eigenvalues --- 0.25957 0.26317 0.28447 0.29920 0.31420 Eigenvalues --- 0.31598 0.34370 0.36137 0.38756 0.39150 Eigenvalues --- 0.39317 0.41201 Eigenvectors required to have negative eigenvalues: R8 R16 R9 R11 R21 1 -0.31807 0.27783 -0.25215 -0.24980 0.21508 R18 A17 A45 A25 A52 1 0.21241 0.12570 0.12557 -0.11416 -0.11396 RFO step: Lambda0=9.408420145D-07 Lambda=-5.64047719D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152338 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 -0.00001 0.00000 -0.00006 -0.00006 2.03307 R2 2.62648 -0.00015 0.00000 -0.00123 -0.00123 2.62525 R3 2.62417 0.00026 0.00000 0.00112 0.00112 2.62529 R4 5.24228 -0.00002 0.00000 0.00414 0.00414 5.24642 R5 5.25315 0.00005 0.00000 -0.00367 -0.00368 5.24947 R6 2.03334 0.00001 0.00000 -0.00001 -0.00001 2.03333 R7 2.02991 0.00010 0.00000 0.00013 0.00013 2.03004 R8 3.81459 -0.00006 0.00000 0.00315 0.00315 3.81774 R9 4.64015 -0.00001 0.00000 0.00266 0.00267 4.64282 R10 4.51880 0.00000 0.00000 0.00218 0.00218 4.52098 R11 4.64012 -0.00001 0.00000 0.00270 0.00270 4.64282 R12 5.24240 -0.00002 0.00000 0.00404 0.00404 5.24644 R13 4.51897 0.00000 0.00000 0.00201 0.00201 4.52098 R14 2.03028 -0.00009 0.00000 -0.00028 -0.00028 2.03001 R15 2.03343 -0.00006 0.00000 -0.00012 -0.00012 2.03331 R16 3.81763 0.00009 0.00000 0.00108 0.00108 3.81871 R17 4.52104 0.00000 0.00000 0.00006 0.00007 4.52111 R18 4.64201 0.00004 0.00000 0.00160 0.00160 4.64361 R19 5.25324 0.00005 0.00000 -0.00377 -0.00377 5.24947 R20 4.52113 -0.00001 0.00000 -0.00004 -0.00003 4.52110 R21 4.64203 0.00003 0.00000 0.00157 0.00157 4.64360 R22 2.03313 -0.00001 0.00000 -0.00006 -0.00006 2.03307 R23 2.62645 -0.00015 0.00000 -0.00121 -0.00121 2.62525 R24 2.62416 0.00026 0.00000 0.00113 0.00113 2.62529 R25 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R26 2.02989 0.00010 0.00000 0.00015 0.00015 2.03004 R27 2.03027 -0.00009 0.00000 -0.00027 -0.00027 2.03001 R28 2.03341 -0.00005 0.00000 -0.00011 -0.00010 2.03331 A1 2.06222 0.00003 0.00000 0.00049 0.00049 2.06271 A2 2.06307 -0.00002 0.00000 -0.00028 -0.00028 2.06279 A3 1.51271 0.00002 0.00000 0.00181 0.00181 1.51452 A4 1.51681 0.00000 0.00000 -0.00132 -0.00132 1.51548 A5 2.10309 0.00000 0.00000 0.00014 0.00014 2.10323 A6 1.86551 0.00002 0.00000 0.00091 0.00091 1.86643 A7 1.86664 -0.00001 0.00000 -0.00023 -0.00023 1.86641 A8 0.95653 0.00002 0.00000 -0.00002 -0.00002 0.95651 A9 2.07695 -0.00002 0.00000 0.00026 0.00026 2.07721 A10 2.07508 -0.00003 0.00000 -0.00055 -0.00055 2.07454 A11 1.77716 0.00005 0.00000 0.00031 0.00031 1.77747 A12 2.22220 0.00005 0.00000 0.00000 0.00000 2.22220 A13 1.98613 0.00001 0.00000 0.00043 0.00043 1.98656 A14 1.51840 0.00002 0.00000 0.00087 0.00087 1.51927 A15 1.49400 0.00001 0.00000 -0.00067 -0.00067 1.49333 A16 1.43742 0.00000 0.00000 -0.00103 -0.00103 1.43639 A17 2.14210 0.00002 0.00000 -0.00080 -0.00080 2.14129 A18 0.76109 0.00003 0.00000 -0.00028 -0.00028 0.76081 A19 1.28264 -0.00002 0.00000 -0.00060 -0.00060 1.28204 A20 2.07367 0.00005 0.00000 0.00132 0.00132 2.07499 A21 2.07692 0.00003 0.00000 0.00001 0.00002 2.07694 A22 1.77882 -0.00005 0.00000 -0.00106 -0.00107 1.77776 A23 2.22359 -0.00007 0.00000 -0.00122 -0.00123 2.22236 A24 1.98715 -0.00003 0.00000 -0.00067 -0.00067 1.98647 A25 2.14109 -0.00004 0.00000 -0.00044 -0.00044 2.14065 A26 1.43459 -0.00001 0.00000 0.00043 0.00043 1.43503 A27 1.49106 0.00000 0.00000 0.00120 0.00120 1.49226 A28 1.52077 -0.00001 0.00000 -0.00056 -0.00056 1.52021 A29 0.76110 -0.00004 0.00000 -0.00041 -0.00041 0.76070 A30 1.27981 0.00005 0.00000 0.00154 0.00154 1.28136 A31 0.95645 0.00002 0.00000 0.00006 0.00006 0.95651 A32 1.51274 0.00002 0.00000 0.00179 0.00179 1.51453 A33 1.86659 -0.00001 0.00000 -0.00018 -0.00018 1.86641 A34 1.51682 0.00000 0.00000 -0.00134 -0.00134 1.51548 A35 1.86549 0.00002 0.00000 0.00094 0.00093 1.86642 A36 2.06220 0.00003 0.00000 0.00051 0.00051 2.06271 A37 2.06303 -0.00001 0.00000 -0.00025 -0.00025 2.06279 A38 2.10314 -0.00001 0.00000 0.00009 0.00009 2.10323 A39 1.77715 0.00005 0.00000 0.00033 0.00033 1.77748 A40 0.76109 0.00003 0.00000 -0.00028 -0.00028 0.76081 A41 2.22221 0.00005 0.00000 0.00001 0.00001 2.22221 A42 1.51842 0.00002 0.00000 0.00085 0.00085 1.51927 A43 1.43732 0.00000 0.00000 -0.00093 -0.00093 1.43639 A44 1.49405 0.00001 0.00000 -0.00072 -0.00072 1.49333 A45 2.14199 0.00002 0.00000 -0.00069 -0.00069 2.14130 A46 2.07694 -0.00002 0.00000 0.00026 0.00027 2.07721 A47 2.07513 -0.00003 0.00000 -0.00060 -0.00060 2.07453 A48 1.98612 0.00001 0.00000 0.00044 0.00044 1.98656 A49 1.28271 -0.00002 0.00000 -0.00067 -0.00067 1.28204 A50 1.77884 -0.00005 0.00000 -0.00108 -0.00108 1.77776 A51 0.76110 -0.00004 0.00000 -0.00040 -0.00040 0.76070 A52 2.14104 -0.00004 0.00000 -0.00037 -0.00037 2.14066 A53 1.49106 0.00000 0.00000 0.00119 0.00120 1.49226 A54 2.22360 -0.00007 0.00000 -0.00123 -0.00124 2.22237 A55 1.43454 -0.00001 0.00000 0.00049 0.00049 1.43503 A56 1.52076 -0.00001 0.00000 -0.00055 -0.00055 1.52021 A57 2.07371 0.00005 0.00000 0.00128 0.00128 2.07499 A58 2.07691 0.00003 0.00000 0.00003 0.00003 2.07694 A59 1.98715 -0.00004 0.00000 -0.00067 -0.00068 1.98647 A60 1.27984 0.00005 0.00000 0.00151 0.00151 1.28135 D1 0.31790 0.00002 0.00000 -0.00178 -0.00179 0.31611 D2 2.87293 -0.00005 0.00000 -0.00138 -0.00138 2.87155 D3 -1.58951 -0.00003 0.00000 -0.00200 -0.00200 -1.59151 D4 -1.60762 -0.00003 0.00000 -0.00338 -0.00338 -1.61100 D5 3.10374 0.00003 0.00000 -0.00075 -0.00075 3.10299 D6 -0.62441 -0.00004 0.00000 -0.00035 -0.00035 -0.62477 D7 1.19633 -0.00002 0.00000 -0.00097 -0.00097 1.19537 D8 1.17822 -0.00002 0.00000 -0.00235 -0.00235 1.17587 D9 1.98736 0.00004 0.00000 -0.00267 -0.00267 1.98469 D10 -1.74080 -0.00002 0.00000 -0.00226 -0.00226 -1.74306 D11 0.07995 -0.00001 0.00000 -0.00288 -0.00288 0.07707 D12 0.06184 -0.00001 0.00000 -0.00426 -0.00426 0.05757 D13 -2.86879 -0.00005 0.00000 -0.00192 -0.00192 -2.87071 D14 -0.31419 0.00002 0.00000 -0.00092 -0.00092 -0.31511 D15 1.59365 -0.00001 0.00000 -0.00113 -0.00113 1.59252 D16 1.61614 -0.00003 0.00000 -0.00284 -0.00284 1.61330 D17 0.62872 -0.00007 0.00000 -0.00310 -0.00310 0.62562 D18 -3.09986 0.00000 0.00000 -0.00211 -0.00211 -3.10197 D19 -1.19202 -0.00003 0.00000 -0.00231 -0.00231 -1.19433 D20 -1.16953 -0.00005 0.00000 -0.00403 -0.00403 -1.17355 D21 1.74886 -0.00007 0.00000 -0.00383 -0.00383 1.74502 D22 -1.97973 0.00000 0.00000 -0.00284 -0.00284 -1.98257 D23 -0.07189 -0.00003 0.00000 -0.00304 -0.00304 -0.07493 D24 -0.04939 -0.00005 0.00000 -0.00476 -0.00476 -0.05415 D25 3.09265 -0.00002 0.00000 0.00142 0.00142 3.09408 D26 -1.12226 -0.00003 0.00000 0.00167 0.00167 -1.12059 D27 -1.64488 -0.00003 0.00000 -0.00147 -0.00147 -1.64634 D28 -3.09707 -0.00002 0.00000 0.00118 0.00118 -3.09589 D29 1.11756 -0.00005 0.00000 0.00099 0.00099 1.11855 D30 1.64835 -0.00005 0.00000 -0.00197 -0.00197 1.64638 D31 1.38681 0.00008 0.00000 -0.00005 -0.00005 1.38676 D32 -2.31230 0.00001 0.00000 0.00030 0.00030 -2.31200 D33 -0.85869 0.00003 0.00000 0.00071 0.00071 -0.85798 D34 -0.55666 0.00005 0.00000 -0.00072 -0.00072 -0.55739 D35 -0.96343 0.00000 0.00000 0.00294 0.00294 -0.96049 D36 -1.64497 -0.00003 0.00000 -0.00137 -0.00137 -1.64634 D37 3.09256 -0.00002 0.00000 0.00152 0.00152 3.09409 D38 -1.12239 -0.00003 0.00000 0.00181 0.00181 -1.12058 D39 -1.38771 0.00011 0.00000 0.00112 0.00112 -1.38659 D40 2.31209 0.00002 0.00000 0.00000 0.00000 2.31209 D41 0.56015 0.00007 0.00000 -0.00083 -0.00083 0.55932 D42 0.85735 0.00004 0.00000 0.00029 0.00029 0.85764 D43 0.95502 0.00002 0.00000 0.00331 0.00331 0.95833 D44 1.64842 -0.00005 0.00000 -0.00205 -0.00205 1.64637 D45 -3.09697 -0.00002 0.00000 0.00107 0.00107 -3.09590 D46 1.11767 -0.00005 0.00000 0.00087 0.00087 1.11854 D47 0.07990 -0.00001 0.00000 -0.00283 -0.00283 0.07707 D48 0.06179 -0.00001 0.00000 -0.00421 -0.00421 0.05758 D49 1.98734 0.00004 0.00000 -0.00263 -0.00263 1.98470 D50 -1.74075 -0.00002 0.00000 -0.00231 -0.00231 -1.74306 D51 -1.58955 -0.00003 0.00000 -0.00195 -0.00195 -1.59150 D52 -1.60767 -0.00003 0.00000 -0.00333 -0.00333 -1.61100 D53 0.31788 0.00002 0.00000 -0.00176 -0.00176 0.31612 D54 2.87298 -0.00005 0.00000 -0.00143 -0.00143 2.87155 D55 1.19628 -0.00002 0.00000 -0.00091 -0.00091 1.19536 D56 1.17816 -0.00002 0.00000 -0.00230 -0.00230 1.17587 D57 3.10371 0.00003 0.00000 -0.00072 -0.00072 3.10299 D58 -0.62438 -0.00004 0.00000 -0.00040 -0.00040 -0.62477 D59 -0.07184 -0.00003 0.00000 -0.00310 -0.00310 -0.07493 D60 -0.04935 -0.00005 0.00000 -0.00481 -0.00480 -0.05415 D61 1.74887 -0.00007 0.00000 -0.00384 -0.00384 1.74503 D62 -1.97967 0.00000 0.00000 -0.00291 -0.00290 -1.98257 D63 1.59369 -0.00001 0.00000 -0.00117 -0.00117 1.59252 D64 1.61618 -0.00003 0.00000 -0.00287 -0.00287 1.61330 D65 -2.86879 -0.00005 0.00000 -0.00191 -0.00191 -2.87070 D66 -0.31414 0.00002 0.00000 -0.00097 -0.00097 -0.31512 D67 -1.19198 -0.00003 0.00000 -0.00235 -0.00235 -1.19433 D68 -1.16949 -0.00005 0.00000 -0.00406 -0.00406 -1.17355 D69 0.62873 -0.00007 0.00000 -0.00310 -0.00310 0.62563 D70 -3.09981 0.00000 0.00000 -0.00216 -0.00216 -3.10197 D71 -0.85871 0.00003 0.00000 0.00073 0.00073 -0.85798 D72 -0.55667 0.00005 0.00000 -0.00072 -0.00072 -0.55739 D73 1.38675 0.00008 0.00000 0.00002 0.00002 1.38677 D74 -2.31230 0.00001 0.00000 0.00030 0.00030 -2.31200 D75 0.56016 0.00007 0.00000 -0.00084 -0.00084 0.55932 D76 0.85736 0.00003 0.00000 0.00028 0.00028 0.85764 D77 -1.38770 0.00011 0.00000 0.00110 0.00110 -1.38659 D78 2.31207 0.00002 0.00000 0.00002 0.00002 2.31210 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.007126 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-2.349803D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037163 0.923832 -0.116415 2 1 0 0.026265 1.471092 -1.042617 3 6 0 1.243494 0.385332 0.313369 4 1 0 2.161058 0.760435 -0.105117 5 1 0 1.332514 0.061368 1.333732 6 6 0 -1.167755 0.431473 0.369131 7 1 0 -1.222542 0.110882 1.392946 8 1 0 -2.088509 0.841278 -0.007706 9 6 0 -0.014865 -1.953101 -0.020633 10 1 0 -0.002926 -2.500382 0.905543 11 6 0 1.189416 -1.460068 -0.507009 12 1 0 2.110811 -1.869864 -0.131701 13 1 0 1.242613 -1.138790 -1.530713 14 6 0 -1.221814 -1.415239 -0.449558 15 1 0 -1.312441 -1.091912 -1.469962 16 1 0 -2.138671 -1.790378 -0.029583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389220 2.121136 0.000000 4 H 2.130201 2.437474 1.075991 0.000000 5 H 2.127136 3.056247 1.074252 1.801518 0.000000 6 C 1.389244 2.121208 2.412334 3.378479 2.705324 7 H 2.127420 3.056413 2.705945 3.756974 2.556221 8 H 2.130050 2.437207 3.378346 4.251452 3.756477 9 C 2.878997 3.573687 2.676433 3.479231 2.776296 10 H 3.573688 4.423662 3.198683 4.041928 2.920498 11 C 2.676422 3.198672 2.020259 2.456876 2.392399 12 H 3.479222 4.041916 2.456875 2.630912 2.546153 13 H 2.776285 2.920484 2.392402 2.546158 3.107010 14 C 2.677174 3.200052 3.146722 4.036833 3.447475 15 H 2.777902 2.922969 3.448959 4.166435 4.023250 16 H 3.479760 4.043560 4.036133 5.000002 4.163739 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075981 1.801445 0.000000 9 C 2.677175 2.777898 3.479759 0.000000 10 H 3.200053 2.922965 4.043559 1.075854 0.000000 11 C 3.146714 3.448950 4.036124 1.389221 2.121140 12 H 4.036827 4.166430 4.999995 2.130202 2.437480 13 H 3.447464 4.023239 4.163724 2.127133 3.056247 14 C 2.020772 2.392461 2.457288 1.389244 2.121208 15 H 2.392467 3.106611 2.545132 2.127417 3.056410 16 H 2.457290 2.545127 2.632225 2.130050 2.437206 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074253 1.801519 0.000000 14 C 2.412332 3.378477 2.705314 0.000000 15 H 2.705939 3.756967 2.556206 1.074234 0.000000 16 H 3.378344 4.251452 3.756467 1.075981 1.801445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412463 0.000174 0.277669 2 1 0 1.804008 0.000679 1.279744 3 6 0 0.976894 1.206047 -0.257198 4 1 0 1.300640 2.125928 0.197516 5 1 0 0.822534 1.277200 -1.317918 6 6 0 0.977296 -1.206287 -0.256258 7 1 0 0.823593 -1.279021 -1.316948 8 1 0 1.300741 -2.125523 0.199946 9 6 0 -1.412466 0.000297 -0.277670 10 1 0 -1.804012 0.000835 -1.279744 11 6 0 -0.976781 1.206130 0.257197 12 1 0 -1.300447 2.126041 -0.197510 13 1 0 -0.822418 1.277259 1.317920 14 6 0 -0.977403 -1.206202 0.256258 15 1 0 -0.823714 -1.278947 1.316949 16 1 0 -1.300931 -2.125410 -0.199945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907211 4.0336851 2.4716506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7604376009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322366 A.U. after 9 cycles Convg = 0.3801D-08 -V/T = 2.0017 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 -0.000090417 0.000012394 -0.000049258 2 1 -0.000007786 0.000007879 0.000003240 3 6 0.000055532 -0.000064808 0.000023666 4 1 -0.000005515 0.000009488 0.000000280 5 1 0.000021399 -0.000005565 -0.000006779 6 6 0.000013941 0.000040850 -0.000010648 7 1 0.000023206 -0.000018556 -0.000001174 8 1 -0.000012091 0.000005309 0.000006175 9 6 -0.000087764 -0.000007437 0.000054058 10 1 -0.000007799 -0.000007542 -0.000002815 11 6 0.000056392 0.000060939 -0.000027187 12 1 -0.000005570 -0.000009316 -0.000000029 13 1 0.000022497 0.000004973 0.000006362 14 6 0.000013009 -0.000042356 0.000009557 15 1 0.000023556 0.000018391 0.000000200 16 1 -0.000012588 -0.000004644 -0.000005650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090417 RMS 0.000030533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063217 RMS 0.000009448 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02245 0.00127 0.00618 0.00881 0.00894 Eigenvalues --- 0.00955 0.01087 0.01213 0.01244 0.01300 Eigenvalues --- 0.01342 0.01456 0.01522 0.01617 0.01934 Eigenvalues --- 0.01977 0.02034 0.02179 0.03957 0.03968 Eigenvalues --- 0.05127 0.06419 0.06979 0.07212 0.08139 Eigenvalues --- 0.08178 0.08304 0.10094 0.22707 0.23410 Eigenvalues --- 0.25961 0.26409 0.28461 0.29925 0.31422 Eigenvalues --- 0.31600 0.34373 0.36139 0.38761 0.39153 Eigenvalues --- 0.39318 0.41220 Eigenvectors required to have negative eigenvalues: R8 R16 R9 R11 R21 1 -0.32867 0.28181 -0.25039 -0.24838 0.21759 R18 A17 A45 A25 A52 1 0.21524 0.11675 0.11672 -0.11491 -0.11468 RFO step: Lambda0=4.966100496D-08 Lambda=-9.29022032D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00159379 RMS(Int)= 0.00000327 Iteration 2 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62525 0.00006 0.00000 0.00093 0.00093 2.62618 R3 2.62529 -0.00001 0.00000 -0.00099 -0.00098 2.62431 R4 5.24642 0.00002 0.00000 0.00536 0.00536 5.25178 R5 5.24947 -0.00001 0.00000 -0.00461 -0.00461 5.24487 R6 2.03333 0.00000 0.00000 -0.00007 -0.00007 2.03326 R7 2.03004 0.00000 0.00000 -0.00004 -0.00004 2.03000 R8 3.81774 -0.00001 0.00000 0.00026 0.00026 3.81800 R9 4.64282 -0.00001 0.00000 -0.00029 -0.00029 4.64253 R10 4.52098 -0.00001 0.00000 0.00017 0.00017 4.52116 R11 4.64282 -0.00001 0.00000 -0.00021 -0.00022 4.64261 R12 5.24644 0.00002 0.00000 0.00528 0.00528 5.25172 R13 4.52098 -0.00001 0.00000 0.00017 0.00017 4.52115 R14 2.03001 0.00001 0.00000 0.00005 0.00005 2.03006 R15 2.03331 0.00000 0.00000 0.00007 0.00007 2.03338 R16 3.81871 0.00001 0.00000 0.00175 0.00175 3.82046 R17 4.52111 0.00000 0.00000 0.00116 0.00116 4.52227 R18 4.64361 0.00001 0.00000 0.00185 0.00185 4.64546 R19 5.24947 -0.00001 0.00000 -0.00465 -0.00465 5.24482 R20 4.52110 0.00000 0.00000 0.00115 0.00115 4.52224 R21 4.64360 0.00001 0.00000 0.00195 0.00195 4.64555 R22 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R23 2.62525 0.00006 0.00000 0.00092 0.00093 2.62617 R24 2.62529 -0.00001 0.00000 -0.00098 -0.00098 2.62431 R25 2.03333 0.00000 0.00000 -0.00007 -0.00007 2.03326 R26 2.03004 0.00000 0.00000 -0.00005 -0.00005 2.02999 R27 2.03001 0.00001 0.00000 0.00005 0.00006 2.03006 R28 2.03331 0.00000 0.00000 0.00007 0.00008 2.03338 A1 2.06271 0.00000 0.00000 -0.00035 -0.00035 2.06235 A2 2.06279 0.00000 0.00000 0.00035 0.00035 2.06314 A3 1.51452 0.00000 0.00000 0.00089 0.00088 1.51541 A4 1.51548 0.00000 0.00000 -0.00130 -0.00130 1.51418 A5 2.10323 0.00000 0.00000 -0.00002 -0.00002 2.10321 A6 1.86643 -0.00001 0.00000 -0.00055 -0.00055 1.86587 A7 1.86641 0.00001 0.00000 0.00062 0.00061 1.86702 A8 0.95651 0.00001 0.00000 -0.00010 -0.00010 0.95641 A9 2.07721 -0.00001 0.00000 -0.00054 -0.00054 2.07667 A10 2.07454 0.00000 0.00000 0.00089 0.00089 2.07543 A11 1.77747 0.00000 0.00000 0.00056 0.00055 1.77803 A12 2.22220 0.00000 0.00000 0.00053 0.00053 2.22273 A13 1.98656 0.00000 0.00000 -0.00052 -0.00052 1.98604 A14 1.51927 0.00001 0.00000 0.00113 0.00113 1.52041 A15 1.49333 0.00000 0.00000 -0.00184 -0.00183 1.49150 A16 1.43639 0.00000 0.00000 -0.00163 -0.00163 1.43476 A17 2.14129 0.00000 0.00000 -0.00041 -0.00041 2.14088 A18 0.76081 0.00000 0.00000 -0.00015 -0.00015 0.76067 A19 1.28204 0.00000 0.00000 -0.00148 -0.00148 1.28056 A20 2.07499 0.00000 0.00000 -0.00071 -0.00071 2.07428 A21 2.07694 0.00000 0.00000 0.00062 0.00062 2.07756 A22 1.77776 0.00001 0.00000 -0.00075 -0.00075 1.77701 A23 2.22236 0.00000 0.00000 -0.00086 -0.00086 2.22150 A24 1.98647 0.00000 0.00000 0.00055 0.00055 1.98702 A25 2.14065 0.00000 0.00000 0.00000 0.00000 2.14065 A26 1.43503 0.00000 0.00000 0.00149 0.00149 1.43652 A27 1.49226 0.00000 0.00000 0.00191 0.00191 1.49417 A28 1.52021 -0.00001 0.00000 -0.00117 -0.00117 1.51904 A29 0.76070 0.00000 0.00000 -0.00010 -0.00010 0.76060 A30 1.28136 0.00001 0.00000 0.00182 0.00182 1.28317 A31 0.95651 0.00001 0.00000 -0.00010 -0.00010 0.95641 A32 1.51453 0.00000 0.00000 0.00083 0.00083 1.51536 A33 1.86641 0.00001 0.00000 0.00062 0.00062 1.86703 A34 1.51548 0.00000 0.00000 -0.00135 -0.00135 1.51413 A35 1.86642 -0.00001 0.00000 -0.00053 -0.00053 1.86589 A36 2.06271 0.00000 0.00000 -0.00036 -0.00036 2.06235 A37 2.06279 0.00000 0.00000 0.00035 0.00035 2.06314 A38 2.10323 0.00000 0.00000 -0.00002 -0.00002 2.10320 A39 1.77748 0.00000 0.00000 0.00054 0.00053 1.77801 A40 0.76081 0.00000 0.00000 -0.00015 -0.00015 0.76066 A41 2.22221 0.00000 0.00000 0.00050 0.00050 2.22271 A42 1.51927 0.00001 0.00000 0.00110 0.00110 1.52037 A43 1.43639 0.00000 0.00000 -0.00162 -0.00162 1.43477 A44 1.49333 0.00000 0.00000 -0.00187 -0.00187 1.49146 A45 2.14130 0.00000 0.00000 -0.00040 -0.00040 2.14089 A46 2.07721 -0.00001 0.00000 -0.00054 -0.00054 2.07667 A47 2.07453 0.00000 0.00000 0.00092 0.00092 2.07545 A48 1.98656 0.00000 0.00000 -0.00052 -0.00052 1.98604 A49 1.28204 0.00000 0.00000 -0.00149 -0.00149 1.28055 A50 1.77776 0.00000 0.00000 -0.00075 -0.00075 1.77700 A51 0.76070 0.00000 0.00000 -0.00011 -0.00011 0.76059 A52 2.14066 0.00000 0.00000 0.00001 0.00001 2.14067 A53 1.49226 0.00000 0.00000 0.00185 0.00186 1.49411 A54 2.22237 0.00000 0.00000 -0.00088 -0.00089 2.22148 A55 1.43503 0.00000 0.00000 0.00151 0.00151 1.43654 A56 1.52021 -0.00001 0.00000 -0.00122 -0.00122 1.51899 A57 2.07499 0.00000 0.00000 -0.00070 -0.00070 2.07428 A58 2.07694 0.00000 0.00000 0.00064 0.00064 2.07758 A59 1.98647 0.00000 0.00000 0.00056 0.00056 1.98703 A60 1.28135 0.00001 0.00000 0.00181 0.00180 1.28316 D1 0.31611 0.00000 0.00000 -0.00107 -0.00107 0.31505 D2 2.87155 0.00000 0.00000 -0.00154 -0.00154 2.87000 D3 -1.59151 0.00000 0.00000 -0.00091 -0.00091 -1.59241 D4 -1.61100 0.00000 0.00000 -0.00272 -0.00272 -1.61372 D5 3.10299 0.00000 0.00000 -0.00106 -0.00106 3.10192 D6 -0.62477 0.00000 0.00000 -0.00154 -0.00154 -0.62630 D7 1.19537 0.00001 0.00000 -0.00090 -0.00090 1.19446 D8 1.17587 0.00000 0.00000 -0.00271 -0.00271 1.17316 D9 1.98469 0.00000 0.00000 -0.00306 -0.00306 1.98163 D10 -1.74306 0.00000 0.00000 -0.00353 -0.00353 -1.74659 D11 0.07707 0.00001 0.00000 -0.00290 -0.00290 0.07417 D12 0.05757 0.00000 0.00000 -0.00471 -0.00471 0.05287 D13 -2.87071 0.00000 0.00000 -0.00247 -0.00247 -2.87317 D14 -0.31511 0.00000 0.00000 -0.00144 -0.00144 -0.31656 D15 1.59252 0.00001 0.00000 -0.00143 -0.00143 1.59109 D16 1.61330 0.00000 0.00000 -0.00336 -0.00336 1.60994 D17 0.62562 0.00000 0.00000 -0.00233 -0.00233 0.62329 D18 -3.10197 0.00000 0.00000 -0.00131 -0.00131 -3.10328 D19 -1.19433 0.00001 0.00000 -0.00130 -0.00130 -1.19563 D20 -1.17355 0.00000 0.00000 -0.00322 -0.00322 -1.17678 D21 1.74502 -0.00001 0.00000 -0.00400 -0.00400 1.74103 D22 -1.98257 -0.00001 0.00000 -0.00297 -0.00297 -1.98554 D23 -0.07493 0.00000 0.00000 -0.00296 -0.00296 -0.07789 D24 -0.05415 -0.00001 0.00000 -0.00489 -0.00489 -0.05904 D25 3.09408 0.00000 0.00000 0.00238 0.00238 3.09645 D26 -1.12059 0.00001 0.00000 0.00309 0.00309 -1.11750 D27 -1.64634 0.00000 0.00000 0.00016 0.00016 -1.64618 D28 -3.09589 0.00001 0.00000 0.00199 0.00199 -3.09391 D29 1.11855 0.00000 0.00000 0.00282 0.00282 1.12137 D30 1.64638 0.00001 0.00000 -0.00002 -0.00002 1.64636 D31 1.38676 -0.00001 0.00000 0.00017 0.00017 1.38693 D32 -2.31200 -0.00002 0.00000 -0.00032 -0.00032 -2.31232 D33 -0.85798 -0.00001 0.00000 0.00028 0.00029 -0.85769 D34 -0.55739 -0.00001 0.00000 -0.00335 -0.00335 -0.56073 D35 -0.96049 0.00000 0.00000 0.00283 0.00283 -0.95766 D36 -1.64634 0.00000 0.00000 0.00014 0.00014 -1.64619 D37 3.09409 0.00000 0.00000 0.00238 0.00238 3.09647 D38 -1.12058 0.00001 0.00000 0.00308 0.00308 -1.11750 D39 -1.38659 -0.00001 0.00000 0.00037 0.00037 -1.38622 D40 2.31209 -0.00001 0.00000 -0.00065 -0.00065 2.31144 D41 0.55932 -0.00001 0.00000 -0.00357 -0.00357 0.55575 D42 0.85764 0.00000 0.00000 0.00007 0.00006 0.85771 D43 0.95833 0.00001 0.00000 0.00304 0.00304 0.96137 D44 1.64637 0.00001 0.00000 -0.00001 -0.00001 1.64636 D45 -3.09590 0.00001 0.00000 0.00196 0.00196 -3.09394 D46 1.11854 0.00000 0.00000 0.00282 0.00282 1.12136 D47 0.07707 0.00001 0.00000 -0.00289 -0.00289 0.07418 D48 0.05758 0.00000 0.00000 -0.00469 -0.00469 0.05289 D49 1.98470 0.00000 0.00000 -0.00312 -0.00312 1.98158 D50 -1.74306 0.00000 0.00000 -0.00353 -0.00353 -1.74659 D51 -1.59150 0.00000 0.00000 -0.00085 -0.00085 -1.59235 D52 -1.61100 0.00000 0.00000 -0.00265 -0.00265 -1.61365 D53 0.31612 0.00000 0.00000 -0.00108 -0.00108 0.31504 D54 2.87155 0.00000 0.00000 -0.00149 -0.00149 2.87005 D55 1.19536 0.00001 0.00000 -0.00088 -0.00088 1.19449 D56 1.17587 0.00000 0.00000 -0.00268 -0.00268 1.17319 D57 3.10299 0.00000 0.00000 -0.00110 -0.00111 3.10189 D58 -0.62477 0.00000 0.00000 -0.00152 -0.00152 -0.62629 D59 -0.07493 0.00000 0.00000 -0.00296 -0.00296 -0.07790 D60 -0.05415 -0.00001 0.00000 -0.00489 -0.00489 -0.05905 D61 1.74503 -0.00001 0.00000 -0.00399 -0.00399 1.74104 D62 -1.98257 -0.00001 0.00000 -0.00290 -0.00290 -1.98548 D63 1.59252 0.00001 0.00000 -0.00150 -0.00150 1.59103 D64 1.61330 0.00000 0.00000 -0.00343 -0.00342 1.60988 D65 -2.87070 0.00000 0.00000 -0.00252 -0.00252 -2.87322 D66 -0.31512 0.00000 0.00000 -0.00143 -0.00143 -0.31655 D67 -1.19433 0.00001 0.00000 -0.00133 -0.00133 -1.19566 D68 -1.17355 0.00000 0.00000 -0.00326 -0.00326 -1.17681 D69 0.62563 0.00000 0.00000 -0.00235 -0.00235 0.62328 D70 -3.10197 0.00000 0.00000 -0.00127 -0.00127 -3.10324 D71 -0.85798 -0.00001 0.00000 0.00029 0.00030 -0.85768 D72 -0.55739 -0.00001 0.00000 -0.00335 -0.00335 -0.56074 D73 1.38677 -0.00001 0.00000 0.00016 0.00016 1.38693 D74 -2.31200 -0.00002 0.00000 -0.00028 -0.00027 -2.31228 D75 0.55932 -0.00001 0.00000 -0.00357 -0.00357 0.55575 D76 0.85764 0.00000 0.00000 0.00005 0.00005 0.85769 D77 -1.38659 -0.00001 0.00000 0.00037 0.00037 -1.38622 D78 2.31210 -0.00001 0.00000 -0.00071 -0.00071 2.31138 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.006914 0.001800 NO RMS Displacement 0.001594 0.001200 NO Predicted change in Energy=-4.395338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035964 0.923995 -0.116371 2 1 0 0.024125 1.471037 -1.042682 3 6 0 1.243454 0.385890 0.312250 4 1 0 2.159986 0.760985 -0.108407 5 1 0 1.335159 0.063192 1.332752 6 6 0 -1.167709 0.431363 0.370492 7 1 0 -1.219827 0.109063 1.393940 8 1 0 -2.089456 0.841145 -0.004047 9 6 0 -0.016062 -1.953223 -0.020622 10 1 0 -0.005044 -2.500198 0.905740 11 6 0 1.189410 -1.460648 -0.505908 12 1 0 2.109878 -1.870360 -0.128349 13 1 0 1.245256 -1.140743 -1.529873 14 6 0 -1.221825 -1.415146 -0.450933 15 1 0 -1.309713 -1.090220 -1.471099 16 1 0 -2.139785 -1.790172 -0.033173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075847 0.000000 3 C 1.389715 2.121356 0.000000 4 H 2.130283 2.436995 1.075955 0.000000 5 H 2.128109 3.056718 1.074229 1.801164 0.000000 6 C 1.388723 2.120956 2.412296 3.378099 2.706630 7 H 2.126538 3.056062 2.704522 3.755687 2.556130 8 H 2.129998 2.437776 3.378697 4.251479 3.757690 9 C 2.879282 3.573763 2.677431 3.479917 2.779092 10 H 3.573722 4.423563 3.200075 4.043657 2.923945 11 C 2.677444 3.200125 2.020397 2.456762 2.392489 12 H 3.479898 4.043675 2.456721 2.631898 2.544333 13 H 2.779122 2.924023 2.392494 2.544379 3.106793 14 C 2.676854 3.198845 3.147026 4.036027 3.450388 15 H 2.775464 2.919367 3.446432 4.162055 4.023343 16 H 3.479585 4.041919 4.037434 5.000210 4.168447 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.076019 1.801823 0.000000 9 C 2.676848 2.775439 3.479617 0.000000 10 H 3.198801 2.919294 4.041912 1.075848 0.000000 11 C 3.147030 3.446424 4.037460 1.389711 2.121352 12 H 4.036007 4.162021 5.000212 2.130280 2.436993 13 H 3.450407 4.023348 4.168492 2.128118 3.056726 14 C 2.021698 2.393068 2.458321 1.388725 2.120955 15 H 2.393082 3.107219 2.547629 2.126544 3.056069 16 H 2.458271 2.547561 2.631960 2.130010 2.437788 11 12 13 14 15 11 C 0.000000 12 H 1.075953 0.000000 13 H 1.074226 1.801161 0.000000 14 C 2.412291 3.378095 2.706639 0.000000 15 H 2.704520 3.755689 2.556144 1.074263 0.000000 16 H 3.378699 4.251486 3.757708 1.076021 1.801829 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412586 -0.000659 0.277790 2 1 0 1.803795 -0.001057 1.279989 3 6 0 0.977199 1.206359 -0.255926 4 1 0 1.300460 2.125284 0.200974 5 1 0 0.824253 1.280154 -1.316647 6 6 0 0.977524 -1.205936 -0.257541 7 1 0 0.822229 -1.275975 -1.318209 8 1 0 1.301325 -2.126192 0.196441 9 6 0 -1.412584 -0.000744 -0.277796 10 1 0 -1.803735 -0.001168 -1.280018 11 6 0 -0.977285 1.206297 0.255933 12 1 0 -1.300561 2.125202 -0.200992 13 1 0 -0.824353 1.280118 1.316651 14 6 0 -0.977456 -1.205994 0.257548 15 1 0 -0.822173 -1.276024 1.318219 16 1 0 -1.301145 -2.126281 -0.196454 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906889 4.0324517 2.4712560 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7476974857 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619321822 A.U. after 9 cycles Convg = 0.3930D-08 -V/T = 2.0017 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 0.000309263 -0.000049829 -0.000041547 2 1 -0.000021357 0.000024882 0.000008793 3 6 -0.000057678 -0.000268802 -0.000229798 4 1 0.000027700 0.000056246 0.000003096 5 1 -0.000098806 0.000012502 0.000028892 6 6 -0.000100459 0.000201558 0.000205975 7 1 -0.000084094 -0.000021558 -0.000038674 8 1 0.000022436 -0.000060056 -0.000007339 9 6 0.000307182 0.000039139 0.000025902 10 1 -0.000022447 -0.000025180 -0.000008705 11 6 -0.000032076 0.000274453 0.000236147 12 1 0.000026061 -0.000059909 -0.000005376 13 1 -0.000101972 -0.000009201 -0.000026329 14 6 -0.000119508 -0.000194153 -0.000198654 15 1 -0.000081144 0.000023853 0.000043611 16 1 0.000026898 0.000056057 0.000004005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309263 RMS 0.000120777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119117 RMS 0.000029526 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02705 0.00172 0.00618 0.00890 0.00894 Eigenvalues --- 0.00930 0.01088 0.01208 0.01286 0.01300 Eigenvalues --- 0.01342 0.01456 0.01459 0.01615 0.01976 Eigenvalues --- 0.02014 0.02040 0.02181 0.03968 0.04260 Eigenvalues --- 0.05156 0.06432 0.06980 0.07214 0.08178 Eigenvalues --- 0.08209 0.08304 0.10094 0.22709 0.23537 Eigenvalues --- 0.25964 0.26509 0.28465 0.29927 0.31424 Eigenvalues --- 0.31594 0.34366 0.36141 0.38763 0.39155 Eigenvalues --- 0.39318 0.41187 Eigenvectors required to have negative eigenvalues: R8 R9 R11 R16 R21 1 0.36912 0.27096 0.26984 -0.25865 -0.18879 R18 R10 R13 D10 D50 1 -0.18641 0.15309 0.15248 0.13455 0.13442 RFO step: Lambda0=7.515352989D-07 Lambda=-2.04400644D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101750 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R2 2.62618 -0.00008 0.00000 -0.00089 -0.00089 2.62529 R3 2.62431 0.00012 0.00000 0.00105 0.00105 2.62535 R4 5.25178 -0.00005 0.00000 -0.00417 -0.00417 5.24761 R5 5.24487 0.00004 0.00000 0.00297 0.00297 5.24784 R6 2.03326 0.00004 0.00000 0.00008 0.00008 2.03334 R7 2.03000 0.00005 0.00000 -0.00001 -0.00001 2.02999 R8 3.81800 -0.00008 0.00000 0.00046 0.00046 3.81846 R9 4.64253 -0.00001 0.00000 0.00135 0.00135 4.64388 R10 4.52116 -0.00003 0.00000 -0.00051 -0.00051 4.52065 R11 4.64261 -0.00002 0.00000 0.00125 0.00125 4.64386 R12 5.25172 -0.00005 0.00000 -0.00410 -0.00410 5.24762 R13 4.52115 -0.00003 0.00000 -0.00049 -0.00049 4.52066 R14 2.03006 -0.00005 0.00000 -0.00003 -0.00003 2.03003 R15 2.03338 -0.00003 0.00000 -0.00008 -0.00008 2.03330 R16 3.82046 0.00005 0.00000 -0.00213 -0.00213 3.81832 R17 4.52227 0.00001 0.00000 -0.00099 -0.00099 4.52128 R18 4.64546 0.00000 0.00000 -0.00222 -0.00222 4.64323 R19 5.24482 0.00004 0.00000 0.00301 0.00301 5.24783 R20 4.52224 0.00001 0.00000 -0.00095 -0.00095 4.52129 R21 4.64555 0.00000 0.00000 -0.00235 -0.00235 4.64321 R22 2.03306 0.00001 0.00000 0.00000 0.00000 2.03306 R23 2.62617 -0.00008 0.00000 -0.00088 -0.00088 2.62529 R24 2.62431 0.00012 0.00000 0.00104 0.00104 2.62535 R25 2.03326 0.00004 0.00000 0.00008 0.00008 2.03334 R26 2.02999 0.00005 0.00000 0.00000 0.00000 2.02999 R27 2.03006 -0.00005 0.00000 -0.00003 -0.00003 2.03003 R28 2.03338 -0.00004 0.00000 -0.00008 -0.00008 2.03330 A1 2.06235 0.00002 0.00000 0.00050 0.00050 2.06286 A2 2.06314 -0.00003 0.00000 -0.00039 -0.00039 2.06275 A3 1.51541 0.00001 0.00000 -0.00020 -0.00020 1.51520 A4 1.51418 -0.00001 0.00000 0.00081 0.00081 1.51498 A5 2.10321 0.00000 0.00000 -0.00002 -0.00002 2.10319 A6 1.86587 0.00001 0.00000 0.00061 0.00061 1.86648 A7 1.86702 0.00000 0.00000 -0.00055 -0.00055 1.86647 A8 0.95641 0.00001 0.00000 0.00014 0.00014 0.95655 A9 2.07667 -0.00001 0.00000 0.00047 0.00047 2.07713 A10 2.07543 -0.00004 0.00000 -0.00065 -0.00065 2.07478 A11 1.77803 0.00003 0.00000 -0.00042 -0.00042 1.77761 A12 2.22273 0.00004 0.00000 -0.00054 -0.00054 2.22219 A13 1.98604 0.00002 0.00000 0.00045 0.00045 1.98649 A14 1.52041 0.00001 0.00000 -0.00044 -0.00044 1.51997 A15 1.49150 0.00002 0.00000 0.00154 0.00154 1.49303 A16 1.43476 0.00001 0.00000 0.00071 0.00071 1.43547 A17 2.14088 0.00003 0.00000 -0.00019 -0.00019 2.14069 A18 0.76067 0.00003 0.00000 0.00004 0.00004 0.76071 A19 1.28056 -0.00001 0.00000 0.00139 0.00139 1.28195 A20 2.07428 0.00003 0.00000 0.00060 0.00060 2.07488 A21 2.07756 0.00001 0.00000 -0.00053 -0.00053 2.07704 A22 1.77701 -0.00003 0.00000 0.00051 0.00051 1.77752 A23 2.22150 -0.00004 0.00000 0.00069 0.00069 2.22219 A24 1.98702 -0.00001 0.00000 -0.00055 -0.00055 1.98647 A25 2.14065 -0.00002 0.00000 0.00040 0.00040 2.14104 A26 1.43652 -0.00001 0.00000 -0.00068 -0.00068 1.43584 A27 1.49417 -0.00002 0.00000 -0.00137 -0.00137 1.49280 A28 1.51904 -0.00001 0.00000 0.00060 0.00060 1.51964 A29 0.76060 -0.00002 0.00000 0.00012 0.00012 0.76072 A30 1.28317 0.00001 0.00000 -0.00145 -0.00145 1.28172 A31 0.95641 0.00001 0.00000 0.00013 0.00013 0.95654 A32 1.51536 0.00001 0.00000 -0.00015 -0.00015 1.51521 A33 1.86703 0.00000 0.00000 -0.00056 -0.00056 1.86647 A34 1.51413 -0.00001 0.00000 0.00086 0.00086 1.51499 A35 1.86589 0.00001 0.00000 0.00059 0.00059 1.86648 A36 2.06235 0.00002 0.00000 0.00050 0.00050 2.06285 A37 2.06314 -0.00003 0.00000 -0.00039 -0.00039 2.06275 A38 2.10320 0.00000 0.00000 -0.00001 -0.00001 2.10320 A39 1.77801 0.00003 0.00000 -0.00041 -0.00041 1.77761 A40 0.76066 0.00003 0.00000 0.00005 0.00005 0.76071 A41 2.22271 0.00004 0.00000 -0.00052 -0.00052 2.22219 A42 1.52037 0.00001 0.00000 -0.00039 -0.00039 1.51998 A43 1.43477 0.00001 0.00000 0.00070 0.00070 1.43547 A44 1.49146 0.00002 0.00000 0.00159 0.00159 1.49304 A45 2.14089 0.00003 0.00000 -0.00020 -0.00020 2.14069 A46 2.07667 -0.00001 0.00000 0.00046 0.00046 2.07713 A47 2.07545 -0.00004 0.00000 -0.00068 -0.00068 2.07478 A48 1.98604 0.00002 0.00000 0.00045 0.00045 1.98649 A49 1.28055 -0.00001 0.00000 0.00140 0.00140 1.28195 A50 1.77700 -0.00003 0.00000 0.00051 0.00051 1.77751 A51 0.76059 -0.00002 0.00000 0.00013 0.00013 0.76072 A52 2.14067 -0.00002 0.00000 0.00037 0.00037 2.14104 A53 1.49411 -0.00001 0.00000 -0.00130 -0.00130 1.49282 A54 2.22148 -0.00004 0.00000 0.00071 0.00071 2.22219 A55 1.43654 -0.00001 0.00000 -0.00072 -0.00071 1.43583 A56 1.51899 -0.00001 0.00000 0.00066 0.00066 1.51965 A57 2.07428 0.00003 0.00000 0.00060 0.00060 2.07488 A58 2.07758 0.00001 0.00000 -0.00055 -0.00055 2.07703 A59 1.98703 -0.00001 0.00000 -0.00056 -0.00056 1.98647 A60 1.28316 0.00002 0.00000 -0.00143 -0.00143 1.28172 D1 0.31505 0.00003 0.00000 0.00068 0.00068 0.31572 D2 2.87000 -0.00002 0.00000 0.00130 0.00130 2.87131 D3 -1.59241 -0.00001 0.00000 0.00017 0.00017 -1.59224 D4 -1.61372 -0.00001 0.00000 0.00135 0.00135 -1.61238 D5 3.10192 0.00003 0.00000 0.00090 0.00090 3.10282 D6 -0.62630 -0.00002 0.00000 0.00152 0.00152 -0.62479 D7 1.19446 -0.00001 0.00000 0.00039 0.00039 1.19485 D8 1.17316 -0.00001 0.00000 0.00156 0.00156 1.17472 D9 1.98163 0.00003 0.00000 0.00216 0.00216 1.98379 D10 -1.74659 -0.00002 0.00000 0.00278 0.00278 -1.74381 D11 0.07417 0.00000 0.00000 0.00166 0.00166 0.07583 D12 0.05287 0.00000 0.00000 0.00283 0.00283 0.05569 D13 -2.87317 -0.00001 0.00000 0.00214 0.00214 -2.87103 D14 -0.31656 0.00003 0.00000 0.00109 0.00109 -0.31546 D15 1.59109 0.00000 0.00000 0.00093 0.00093 1.59202 D16 1.60994 0.00000 0.00000 0.00208 0.00208 1.61203 D17 0.62329 -0.00002 0.00000 0.00175 0.00175 0.62504 D18 -3.10328 0.00002 0.00000 0.00070 0.00070 -3.10258 D19 -1.19563 -0.00001 0.00000 0.00054 0.00054 -1.19509 D20 -1.17678 -0.00001 0.00000 0.00169 0.00169 -1.17508 D21 1.74103 -0.00002 0.00000 0.00284 0.00284 1.74387 D22 -1.98554 0.00003 0.00000 0.00179 0.00179 -1.98375 D23 -0.07789 -0.00001 0.00000 0.00162 0.00162 -0.07627 D24 -0.05904 -0.00001 0.00000 0.00278 0.00278 -0.05626 D25 3.09645 -0.00001 0.00000 -0.00128 -0.00128 3.09517 D26 -1.11750 -0.00004 0.00000 -0.00181 -0.00181 -1.11931 D27 -1.64618 -0.00003 0.00000 -0.00016 -0.00016 -1.64634 D28 -3.09391 0.00000 0.00000 -0.00090 -0.00090 -3.09480 D29 1.12137 -0.00003 0.00000 -0.00174 -0.00174 1.11964 D30 1.64636 -0.00002 0.00000 -0.00008 -0.00008 1.64628 D31 1.38693 0.00005 0.00000 -0.00048 -0.00048 1.38645 D32 -2.31232 -0.00001 0.00000 0.00014 0.00014 -2.31218 D33 -0.85769 0.00000 0.00000 -0.00010 -0.00010 -0.85779 D34 -0.56073 0.00004 0.00000 0.00238 0.00238 -0.55835 D35 -0.95766 0.00000 0.00000 -0.00158 -0.00158 -0.95925 D36 -1.64619 -0.00003 0.00000 -0.00015 -0.00016 -1.64635 D37 3.09647 -0.00001 0.00000 -0.00130 -0.00130 3.09516 D38 -1.11750 -0.00004 0.00000 -0.00181 -0.00181 -1.11932 D39 -1.38622 0.00006 0.00000 -0.00045 -0.00045 -1.38667 D40 2.31144 0.00000 0.00000 0.00057 0.00057 2.31201 D41 0.55575 0.00005 0.00000 0.00255 0.00255 0.55830 D42 0.85771 0.00001 0.00000 0.00011 0.00011 0.85782 D43 0.96137 0.00000 0.00000 -0.00163 -0.00163 0.95974 D44 1.64636 -0.00002 0.00000 -0.00007 -0.00007 1.64629 D45 -3.09394 0.00000 0.00000 -0.00086 -0.00086 -3.09479 D46 1.12136 -0.00003 0.00000 -0.00171 -0.00171 1.11965 D47 0.07418 0.00000 0.00000 0.00164 0.00164 0.07582 D48 0.05289 0.00000 0.00000 0.00280 0.00280 0.05569 D49 1.98158 0.00003 0.00000 0.00222 0.00222 1.98380 D50 -1.74659 -0.00002 0.00000 0.00278 0.00278 -1.74381 D51 -1.59235 -0.00001 0.00000 0.00011 0.00011 -1.59225 D52 -1.61365 -0.00001 0.00000 0.00127 0.00127 -1.61238 D53 0.31504 0.00003 0.00000 0.00069 0.00069 0.31573 D54 2.87005 -0.00002 0.00000 0.00125 0.00125 2.87130 D55 1.19449 -0.00001 0.00000 0.00037 0.00037 1.19486 D56 1.17319 -0.00001 0.00000 0.00153 0.00153 1.17472 D57 3.10189 0.00003 0.00000 0.00095 0.00095 3.10283 D58 -0.62629 -0.00002 0.00000 0.00151 0.00151 -0.62478 D59 -0.07790 -0.00001 0.00000 0.00163 0.00163 -0.07626 D60 -0.05905 -0.00001 0.00000 0.00279 0.00279 -0.05626 D61 1.74104 -0.00002 0.00000 0.00282 0.00282 1.74386 D62 -1.98548 0.00003 0.00000 0.00171 0.00171 -1.98376 D63 1.59103 0.00000 0.00000 0.00100 0.00100 1.59203 D64 1.60988 0.00000 0.00000 0.00216 0.00216 1.61204 D65 -2.87322 -0.00001 0.00000 0.00219 0.00219 -2.87103 D66 -0.31655 0.00003 0.00000 0.00108 0.00108 -0.31547 D67 -1.19566 -0.00001 0.00000 0.00057 0.00057 -1.19509 D68 -1.17681 -0.00001 0.00000 0.00172 0.00172 -1.17508 D69 0.62328 -0.00002 0.00000 0.00175 0.00175 0.62503 D70 -3.10324 0.00002 0.00000 0.00064 0.00064 -3.10259 D71 -0.85768 0.00000 0.00000 -0.00011 -0.00011 -0.85779 D72 -0.56074 0.00004 0.00000 0.00239 0.00239 -0.55835 D73 1.38693 0.00005 0.00000 -0.00048 -0.00048 1.38645 D74 -2.31228 -0.00001 0.00000 0.00008 0.00008 -2.31219 D75 0.55575 0.00005 0.00000 0.00255 0.00255 0.55830 D76 0.85769 0.00002 0.00000 0.00013 0.00013 0.85782 D77 -1.38622 0.00006 0.00000 -0.00043 -0.00043 -1.38665 D78 2.31138 0.00001 0.00000 0.00064 0.00064 2.31203 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.004344 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-6.462596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036856 0.923848 -0.116527 2 1 0 0.025275 1.471171 -1.042677 3 6 0 1.243562 0.385778 0.312828 4 1 0 2.160784 0.761050 -0.106268 5 1 0 1.333367 0.061945 1.333136 6 6 0 -1.167698 0.431129 0.369652 7 1 0 -1.221644 0.110189 1.393416 8 1 0 -2.088813 0.840889 -0.006346 9 6 0 -0.015166 -1.953095 -0.020510 10 1 0 -0.003912 -2.500417 0.905645 11 6 0 1.189496 -1.460519 -0.506472 12 1 0 2.110564 -1.870484 -0.130536 13 1 0 1.243485 -1.139396 -1.530154 14 6 0 -1.221772 -1.414898 -0.450082 15 1 0 -1.311554 -1.091239 -1.470467 16 1 0 -2.139018 -1.789993 -0.030929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389246 2.121248 0.000000 4 H 2.130183 2.437526 1.075996 0.000000 5 H 2.127284 3.056388 1.074226 1.801458 0.000000 6 C 1.389277 2.121213 2.412356 3.378482 2.705536 7 H 2.127390 3.056408 2.705709 3.756793 2.556177 8 H 2.130138 2.437336 3.378420 4.251522 3.756631 9 C 2.879014 3.573801 2.676908 3.479756 2.776920 10 H 3.573805 4.423835 3.199647 4.043148 2.921774 11 C 2.676909 3.199645 2.020640 2.457424 2.392228 12 H 3.479763 4.043153 2.457434 2.632125 2.545713 13 H 2.776918 2.921768 2.392224 2.545699 3.106402 14 C 2.676776 3.199326 3.146797 4.036662 3.448139 15 H 2.777037 2.921653 3.448236 4.165231 4.023137 16 H 3.479466 4.042646 4.036582 5.000180 4.165069 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.075979 1.801454 0.000000 9 C 2.676767 2.777034 3.479448 0.000000 10 H 3.199320 2.921653 4.042631 1.075849 0.000000 11 C 3.146790 3.448231 4.036572 1.389245 2.121246 12 H 4.036658 4.165225 5.000173 2.130178 2.437517 13 H 3.448133 4.023132 4.165061 2.127283 3.056386 14 C 2.020570 2.392566 2.457079 1.389275 2.121209 15 H 2.392559 3.106982 2.545762 2.127390 3.056406 16 H 2.457094 2.545785 2.631476 2.130131 2.437325 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074225 1.801457 0.000000 14 C 2.412358 3.378480 2.705541 0.000000 15 H 2.705717 3.756797 2.556190 1.074245 0.000000 16 H 3.378417 4.251511 3.756632 1.075977 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412467 -0.000077 0.277716 2 1 0 1.804117 -0.000254 1.279744 3 6 0 0.977223 1.206168 -0.256643 4 1 0 1.301046 2.125722 0.198690 5 1 0 0.822947 1.278102 -1.317297 6 6 0 0.977039 -1.206187 -0.256879 7 1 0 0.822949 -1.278075 -1.317584 8 1 0 1.300598 -2.125799 0.198481 9 6 0 -1.412462 0.000019 -0.277713 10 1 0 -1.804118 -0.000131 -1.279739 11 6 0 -0.977138 1.206235 0.256642 12 1 0 -1.300910 2.125805 -0.198689 13 1 0 -0.822854 1.278160 1.317295 14 6 0 -0.977125 -1.206124 0.256878 15 1 0 -0.823033 -1.278030 1.317579 16 1 0 -1.300764 -2.125706 -0.198482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905964 4.0334862 2.4715686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566186243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322447 A.U. after 9 cycles Convg = 0.3240D-08 -V/T = 2.0017 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 0.000003213 -0.000005354 0.000006581 2 1 0.000005526 0.000005388 0.000001954 3 6 0.000000509 0.000003451 0.000013122 4 1 -0.000005875 -0.000010269 -0.000009438 5 1 -0.000002851 0.000006733 0.000013526 6 6 -0.000006713 -0.000022626 -0.000038110 7 1 0.000013176 -0.000010811 -0.000009206 8 1 -0.000008479 0.000012911 0.000001156 9 6 0.000004591 0.000002832 -0.000006082 10 1 0.000005198 -0.000005691 -0.000002251 11 6 -0.000001318 -0.000003208 -0.000013942 12 1 -0.000003663 0.000010890 0.000010431 13 1 -0.000003737 -0.000006640 -0.000013687 14 6 -0.000003569 0.000024018 0.000038277 15 1 0.000014409 0.000010180 0.000007346 16 1 -0.000010417 -0.000011806 0.000000325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038277 RMS 0.000011999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010123 RMS 0.000003216 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02684 0.00206 0.00618 0.00862 0.00894 Eigenvalues --- 0.00895 0.01087 0.01193 0.01275 0.01300 Eigenvalues --- 0.01342 0.01456 0.01496 0.01747 0.01976 Eigenvalues --- 0.02029 0.02092 0.02204 0.03968 0.04425 Eigenvalues --- 0.05202 0.06455 0.06980 0.07213 0.08177 Eigenvalues --- 0.08217 0.08305 0.10092 0.22708 0.23672 Eigenvalues --- 0.25963 0.26611 0.28477 0.29927 0.31423 Eigenvalues --- 0.31598 0.34363 0.36140 0.38766 0.39154 Eigenvalues --- 0.39318 0.41191 Eigenvectors required to have negative eigenvalues: R8 R16 R9 R11 R21 1 -0.35829 0.27481 -0.26003 -0.25884 0.19988 R18 R10 R13 D10 D50 1 0.19771 -0.14924 -0.14817 -0.12784 -0.12772 RFO step: Lambda0=9.259646851D-10 Lambda=-7.38943067D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017592 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00000 0.00000 -0.00002 -0.00002 2.62528 R3 2.62535 0.00000 0.00000 0.00001 0.00001 2.62536 R4 5.24761 0.00000 0.00000 -0.00032 -0.00032 5.24730 R5 5.24784 -0.00001 0.00000 -0.00003 -0.00003 5.24781 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R7 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R8 3.81846 0.00000 0.00000 -0.00026 -0.00026 3.81820 R9 4.64388 0.00000 0.00000 -0.00048 -0.00048 4.64339 R10 4.52065 0.00001 0.00000 0.00018 0.00018 4.52082 R11 4.64386 0.00000 0.00000 -0.00046 -0.00046 4.64340 R12 5.24762 0.00000 0.00000 -0.00033 -0.00033 5.24729 R13 4.52066 0.00001 0.00000 0.00016 0.00016 4.52082 R14 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R15 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R16 3.81832 -0.00001 0.00000 -0.00042 -0.00042 3.81790 R17 4.52128 -0.00001 0.00000 -0.00068 -0.00068 4.52060 R18 4.64323 0.00000 0.00000 -0.00005 -0.00005 4.64318 R19 5.24783 -0.00001 0.00000 -0.00004 -0.00004 5.24780 R20 4.52129 -0.00001 0.00000 -0.00071 -0.00071 4.52058 R21 4.64321 0.00000 0.00000 -0.00002 -0.00002 4.64318 R22 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R23 2.62529 0.00000 0.00000 -0.00001 -0.00001 2.62528 R24 2.62535 0.00000 0.00000 0.00002 0.00002 2.62537 R25 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R26 2.02999 0.00000 0.00000 0.00003 0.00003 2.03003 R27 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R28 2.03330 0.00001 0.00000 0.00004 0.00004 2.03334 A1 2.06286 0.00000 0.00000 -0.00002 -0.00002 2.06283 A2 2.06275 0.00000 0.00000 0.00007 0.00007 2.06283 A3 1.51520 0.00000 0.00000 -0.00005 -0.00005 1.51516 A4 1.51498 0.00000 0.00000 0.00034 0.00034 1.51533 A5 2.10319 0.00000 0.00000 -0.00004 -0.00004 2.10314 A6 1.86648 0.00000 0.00000 -0.00007 -0.00007 1.86641 A7 1.86647 0.00000 0.00000 -0.00014 -0.00014 1.86633 A8 0.95655 0.00000 0.00000 -0.00007 -0.00007 0.95648 A9 2.07713 0.00000 0.00000 -0.00004 -0.00004 2.07709 A10 2.07478 0.00000 0.00000 -0.00007 -0.00007 2.07471 A11 1.77761 0.00000 0.00000 -0.00004 -0.00004 1.77757 A12 2.22219 0.00000 0.00000 0.00003 0.00003 2.22222 A13 1.98649 0.00000 0.00000 0.00008 0.00008 1.98657 A14 1.51997 0.00000 0.00000 -0.00024 -0.00024 1.51973 A15 1.49303 0.00000 0.00000 0.00002 0.00002 1.49305 A16 1.43547 0.00000 0.00000 0.00030 0.00030 1.43577 A17 2.14069 0.00000 0.00000 0.00023 0.00023 2.14092 A18 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A19 1.28195 0.00000 0.00000 0.00000 0.00000 1.28195 A20 2.07488 -0.00001 0.00000 -0.00016 -0.00016 2.07471 A21 2.07704 0.00000 0.00000 0.00002 0.00002 2.07706 A22 1.77752 0.00000 0.00000 0.00019 0.00019 1.77771 A23 2.22219 0.00000 0.00000 0.00018 0.00018 2.22237 A24 1.98647 0.00000 0.00000 0.00002 0.00002 1.98649 A25 2.14104 0.00000 0.00000 -0.00012 -0.00012 2.14093 A26 1.43584 0.00000 0.00000 -0.00021 -0.00021 1.43562 A27 1.49280 0.00000 0.00000 0.00011 0.00011 1.49291 A28 1.51964 0.00000 0.00000 0.00023 0.00023 1.51987 A29 0.76072 0.00000 0.00000 0.00007 0.00007 0.76079 A30 1.28172 0.00000 0.00000 0.00004 0.00004 1.28175 A31 0.95654 0.00000 0.00000 -0.00005 -0.00005 0.95649 A32 1.51521 0.00000 0.00000 -0.00005 -0.00005 1.51516 A33 1.86647 0.00000 0.00000 -0.00014 -0.00014 1.86633 A34 1.51499 0.00000 0.00000 0.00034 0.00034 1.51533 A35 1.86648 0.00000 0.00000 -0.00006 -0.00006 1.86642 A36 2.06285 0.00000 0.00000 -0.00001 -0.00001 2.06284 A37 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A38 2.10320 0.00000 0.00000 -0.00006 -0.00006 2.10313 A39 1.77761 0.00000 0.00000 -0.00004 -0.00004 1.77757 A40 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A41 2.22219 0.00000 0.00000 0.00003 0.00003 2.22222 A42 1.51998 0.00000 0.00000 -0.00025 -0.00025 1.51973 A43 1.43547 0.00000 0.00000 0.00031 0.00031 1.43577 A44 1.49304 0.00000 0.00000 0.00000 0.00000 1.49305 A45 2.14069 0.00000 0.00000 0.00024 0.00024 2.14093 A46 2.07713 0.00000 0.00000 -0.00004 -0.00004 2.07709 A47 2.07478 0.00000 0.00000 -0.00007 -0.00007 2.07471 A48 1.98649 0.00000 0.00000 0.00008 0.00008 1.98657 A49 1.28195 0.00000 0.00000 -0.00001 -0.00001 1.28195 A50 1.77751 0.00000 0.00000 0.00020 0.00020 1.77771 A51 0.76072 0.00000 0.00000 0.00007 0.00007 0.76079 A52 2.14104 0.00000 0.00000 -0.00009 -0.00009 2.14094 A53 1.49282 0.00000 0.00000 0.00009 0.00009 1.49291 A54 2.22219 0.00000 0.00000 0.00018 0.00018 2.22237 A55 1.43583 0.00000 0.00000 -0.00019 -0.00019 1.43564 A56 1.51965 0.00000 0.00000 0.00022 0.00022 1.51987 A57 2.07488 -0.00001 0.00000 -0.00018 -0.00018 2.07471 A58 2.07703 0.00000 0.00000 0.00003 0.00003 2.07706 A59 1.98647 0.00000 0.00000 0.00002 0.00002 1.98649 A60 1.28172 0.00000 0.00000 0.00002 0.00002 1.28174 D1 0.31572 -0.00001 0.00000 -0.00019 -0.00019 0.31554 D2 2.87131 0.00000 0.00000 -0.00020 -0.00020 2.87110 D3 -1.59224 0.00000 0.00000 0.00002 0.00002 -1.59222 D4 -1.61238 0.00000 0.00000 0.00020 0.00020 -1.61218 D5 3.10282 -0.00001 0.00000 -0.00015 -0.00015 3.10267 D6 -0.62479 0.00000 0.00000 -0.00016 -0.00016 -0.62495 D7 1.19485 0.00000 0.00000 0.00006 0.00006 1.19491 D8 1.17472 0.00000 0.00000 0.00024 0.00024 1.17496 D9 1.98379 0.00000 0.00000 0.00018 0.00018 1.98397 D10 -1.74381 0.00000 0.00000 0.00016 0.00016 -1.74365 D11 0.07583 0.00000 0.00000 0.00038 0.00038 0.07621 D12 0.05569 0.00000 0.00000 0.00056 0.00056 0.05626 D13 -2.87103 0.00000 0.00000 0.00018 0.00018 -2.87085 D14 -0.31546 0.00000 0.00000 -0.00004 -0.00004 -0.31550 D15 1.59202 0.00000 0.00000 0.00035 0.00035 1.59237 D16 1.61203 0.00000 0.00000 0.00050 0.00050 1.61253 D17 0.62504 0.00000 0.00000 0.00016 0.00016 0.62520 D18 -3.10258 0.00000 0.00000 -0.00006 -0.00006 -3.10264 D19 -1.19509 0.00000 0.00000 0.00033 0.00033 -1.19477 D20 -1.17508 0.00000 0.00000 0.00048 0.00048 -1.17460 D21 1.74387 0.00000 0.00000 0.00028 0.00028 1.74415 D22 -1.98375 0.00000 0.00000 0.00007 0.00007 -1.98369 D23 -0.07627 0.00000 0.00000 0.00045 0.00045 -0.07582 D24 -0.05626 0.00000 0.00000 0.00061 0.00061 -0.05565 D25 3.09517 0.00000 0.00000 -0.00048 -0.00048 3.09469 D26 -1.11931 0.00000 0.00000 -0.00044 -0.00044 -1.11974 D27 -1.64634 0.00000 0.00000 -0.00003 -0.00003 -1.64637 D28 -3.09480 0.00000 0.00000 -0.00012 -0.00012 -3.09492 D29 1.11964 0.00000 0.00000 -0.00020 -0.00020 1.11944 D30 1.64628 0.00000 0.00000 0.00018 0.00018 1.64646 D31 1.38645 0.00000 0.00000 0.00014 0.00014 1.38660 D32 -2.31218 0.00000 0.00000 0.00009 0.00009 -2.31209 D33 -0.85779 0.00000 0.00000 -0.00005 -0.00005 -0.85784 D34 -0.55835 0.00000 0.00000 0.00031 0.00031 -0.55804 D35 -0.95925 -0.00001 0.00000 -0.00045 -0.00045 -0.95969 D36 -1.64635 0.00000 0.00000 -0.00001 -0.00001 -1.64636 D37 3.09516 0.00000 0.00000 -0.00047 -0.00047 3.09469 D38 -1.11932 0.00000 0.00000 -0.00042 -0.00041 -1.11973 D39 -1.38667 0.00000 0.00000 -0.00002 -0.00002 -1.38668 D40 2.31201 0.00000 0.00000 0.00018 0.00018 2.31219 D41 0.55830 0.00000 0.00000 0.00009 0.00009 0.55839 D42 0.85782 0.00000 0.00000 0.00003 0.00003 0.85785 D43 0.95974 0.00000 0.00000 -0.00046 -0.00046 0.95929 D44 1.64629 0.00000 0.00000 0.00016 0.00016 1.64645 D45 -3.09479 0.00000 0.00000 -0.00014 -0.00014 -3.09493 D46 1.11965 0.00000 0.00000 -0.00023 -0.00023 1.11942 D47 0.07582 0.00000 0.00000 0.00040 0.00040 0.07622 D48 0.05569 0.00000 0.00000 0.00058 0.00058 0.05626 D49 1.98380 0.00000 0.00000 0.00018 0.00018 1.98398 D50 -1.74381 0.00000 0.00000 0.00017 0.00017 -1.74364 D51 -1.59225 0.00000 0.00000 0.00003 0.00003 -1.59222 D52 -1.61238 0.00000 0.00000 0.00021 0.00021 -1.61218 D53 0.31573 -0.00001 0.00000 -0.00019 -0.00019 0.31554 D54 2.87130 0.00000 0.00000 -0.00020 -0.00020 2.87110 D55 1.19486 0.00000 0.00000 0.00006 0.00006 1.19492 D56 1.17472 0.00000 0.00000 0.00024 0.00024 1.17496 D57 3.10283 -0.00001 0.00000 -0.00016 -0.00016 3.10267 D58 -0.62478 0.00000 0.00000 -0.00017 -0.00017 -0.62495 D59 -0.07626 0.00000 0.00000 0.00044 0.00044 -0.07582 D60 -0.05626 0.00000 0.00000 0.00060 0.00060 -0.05566 D61 1.74386 0.00000 0.00000 0.00030 0.00030 1.74416 D62 -1.98376 0.00000 0.00000 0.00007 0.00007 -1.98369 D63 1.59203 0.00000 0.00000 0.00033 0.00033 1.59236 D64 1.61204 0.00000 0.00000 0.00049 0.00049 1.61253 D65 -2.87103 0.00000 0.00000 0.00019 0.00019 -2.87084 D66 -0.31547 0.00000 0.00000 -0.00004 -0.00004 -0.31550 D67 -1.19509 0.00000 0.00000 0.00032 0.00032 -1.19477 D68 -1.17508 0.00000 0.00000 0.00048 0.00048 -1.17461 D69 0.62503 0.00000 0.00000 0.00017 0.00017 0.62521 D70 -3.10259 0.00000 0.00000 -0.00005 -0.00005 -3.10264 D71 -0.85779 0.00000 0.00000 -0.00005 -0.00005 -0.85784 D72 -0.55835 0.00000 0.00000 0.00031 0.00031 -0.55804 D73 1.38645 0.00000 0.00000 0.00015 0.00015 1.38660 D74 -2.31219 0.00000 0.00000 0.00011 0.00011 -2.31208 D75 0.55830 0.00000 0.00000 0.00009 0.00009 0.55839 D76 0.85782 0.00000 0.00000 0.00002 0.00002 0.85784 D77 -1.38665 0.00000 0.00000 -0.00004 -0.00004 -1.38669 D78 2.31203 0.00000 0.00000 0.00017 0.00017 2.31220 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000625 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-3.648416D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,15) 2.777 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R9 R(3,12) 2.4574 -DE/DX = 0.0 ! ! R10 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R11 R(4,11) 2.4574 -DE/DX = 0.0 ! ! R12 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R13 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,8) 1.076 -DE/DX = 0.0 ! ! R16 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R17 R(6,15) 2.3926 -DE/DX = 0.0 ! ! R18 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R19 R(7,9) 2.777 -DE/DX = 0.0 ! ! R20 R(7,14) 2.3926 -DE/DX = 0.0 ! ! R21 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R23 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R24 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R25 R(11,12) 1.076 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1929 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.187 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8148 -DE/DX = 0.0 ! ! A4 A(2,1,15) 86.8022 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.5038 -DE/DX = 0.0 ! ! A6 A(3,1,15) 106.9415 -DE/DX = 0.0 ! ! A7 A(6,1,13) 106.9408 -DE/DX = 0.0 ! ! A8 A(13,1,15) 54.8061 -DE/DX = 0.0 ! ! A9 A(1,3,4) 119.0109 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.8761 -DE/DX = 0.0 ! ! A11 A(1,3,11) 101.8494 -DE/DX = 0.0 ! ! A12 A(1,3,12) 127.3222 -DE/DX = 0.0 ! ! A13 A(4,3,5) 113.8172 -DE/DX = 0.0 ! ! A14 A(4,3,12) 87.088 -DE/DX = 0.0 ! ! A15 A(4,3,13) 85.5446 -DE/DX = 0.0 ! ! A16 A(5,3,12) 82.2465 -DE/DX = 0.0 ! ! A17 A(5,3,13) 122.6526 -DE/DX = 0.0 ! ! A18 A(12,3,13) 43.5855 -DE/DX = 0.0 ! ! A19 A(3,5,9) 73.4504 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.8817 -DE/DX = 0.0 ! ! A21 A(1,6,8) 119.0055 -DE/DX = 0.0 ! ! A22 A(1,6,14) 101.8442 -DE/DX = 0.0 ! ! A23 A(1,6,16) 127.3221 -DE/DX = 0.0 ! ! A24 A(7,6,8) 113.8166 -DE/DX = 0.0 ! ! A25 A(7,6,15) 122.6728 -DE/DX = 0.0 ! ! A26 A(7,6,16) 82.2674 -DE/DX = 0.0 ! ! A27 A(8,6,15) 85.5312 -DE/DX = 0.0 ! ! A28 A(8,6,16) 87.069 -DE/DX = 0.0 ! ! A29 A(15,6,16) 43.586 -DE/DX = 0.0 ! ! A30 A(6,7,9) 73.4371 -DE/DX = 0.0 ! ! A31 A(5,9,7) 54.8058 -DE/DX = 0.0 ! ! A32 A(5,9,10) 86.815 -DE/DX = 0.0 ! ! A33 A(5,9,14) 106.9411 -DE/DX = 0.0 ! ! A34 A(7,9,10) 86.8023 -DE/DX = 0.0 ! ! A35 A(7,9,11) 106.9414 -DE/DX = 0.0 ! ! A36 A(10,9,11) 118.1927 -DE/DX = 0.0 ! ! A37 A(10,9,14) 118.1869 -DE/DX = 0.0 ! ! A38 A(11,9,14) 120.5043 -DE/DX = 0.0 ! ! A39 A(3,11,9) 101.8494 -DE/DX = 0.0 ! ! A40 A(4,11,5) 43.5856 -DE/DX = 0.0 ! ! A41 A(4,11,9) 127.3224 -DE/DX = 0.0 ! ! A42 A(4,11,12) 87.0885 -DE/DX = 0.0 ! ! A43 A(4,11,13) 82.2463 -DE/DX = 0.0 ! ! A44 A(5,11,12) 85.5452 -DE/DX = 0.0 ! ! A45 A(5,11,13) 122.6524 -DE/DX = 0.0 ! ! A46 A(9,11,12) 119.0106 -DE/DX = 0.0 ! ! A47 A(9,11,13) 118.8761 -DE/DX = 0.0 ! ! A48 A(12,11,13) 113.8172 -DE/DX = 0.0 ! ! A49 A(1,13,11) 73.4506 -DE/DX = 0.0 ! ! A50 A(6,14,9) 101.8438 -DE/DX = 0.0 ! ! A51 A(7,14,8) 43.5861 -DE/DX = 0.0 ! ! A52 A(7,14,15) 122.6723 -DE/DX = 0.0 ! ! A53 A(7,14,16) 85.5322 -DE/DX = 0.0 ! ! A54 A(8,14,9) 127.322 -DE/DX = 0.0 ! ! A55 A(8,14,15) 82.2669 -DE/DX = 0.0 ! ! A56 A(8,14,16) 87.0698 -DE/DX = 0.0 ! ! A57 A(9,14,15) 118.8821 -DE/DX = 0.0 ! ! A58 A(9,14,16) 119.0051 -DE/DX = 0.0 ! ! A59 A(15,14,16) 113.8165 -DE/DX = 0.0 ! ! A60 A(1,15,14) 73.4374 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0897 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5137 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2286 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.3823 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7784 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.7976 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4601 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.3063 -DE/DX = 0.0 ! ! D9 D(15,1,3,4) 113.663 -DE/DX = 0.0 ! ! D10 D(15,1,3,5) -99.913 -DE/DX = 0.0 ! ! D11 D(15,1,3,11) 4.3447 -DE/DX = 0.0 ! ! D12 D(15,1,3,12) 3.191 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.4978 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0748 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) 91.216 -DE/DX = 0.0 ! ! D16 D(2,1,6,16) 92.3625 -DE/DX = 0.0 ! ! D17 D(3,1,6,7) 35.8123 -DE/DX = 0.0 ! ! D18 D(3,1,6,8) -177.7647 -DE/DX = 0.0 ! ! D19 D(3,1,6,14) -68.4738 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -67.3274 -DE/DX = 0.0 ! ! D21 D(13,1,6,7) 99.9163 -DE/DX = 0.0 ! ! D22 D(13,1,6,8) -113.6607 -DE/DX = 0.0 ! ! D23 D(13,1,6,14) -4.3699 -DE/DX = 0.0 ! ! D24 D(13,1,6,16) -3.2234 -DE/DX = 0.0 ! ! D25 D(2,1,13,11) 177.3402 -DE/DX = 0.0 ! ! D26 D(6,1,13,11) -64.1316 -DE/DX = 0.0 ! ! D27 D(15,1,13,11) -94.3285 -DE/DX = 0.0 ! ! D28 D(2,1,15,14) -177.3192 -DE/DX = 0.0 ! ! D29 D(3,1,15,14) 64.1504 -DE/DX = 0.0 ! ! D30 D(13,1,15,14) 94.3251 -DE/DX = 0.0 ! ! D31 D(1,3,5,9) 79.4378 -DE/DX = 0.0 ! ! D32 D(4,3,5,9) -132.4781 -DE/DX = 0.0 ! ! D33 D(12,3,5,9) -49.1478 -DE/DX = 0.0 ! ! D34 D(13,3,5,9) -31.9911 -DE/DX = 0.0 ! ! D35 D(1,3,11,9) -54.9609 -DE/DX = 0.0 ! ! D36 D(3,5,9,7) -94.3288 -DE/DX = 0.0 ! ! D37 D(3,5,9,10) 177.3398 -DE/DX = 0.0 ! ! D38 D(3,5,9,14) -64.1321 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) -79.4501 -DE/DX = 0.0 ! ! D40 D(8,6,7,9) 132.4684 -DE/DX = 0.0 ! ! D41 D(15,6,7,9) 31.9881 -DE/DX = 0.0 ! ! D42 D(16,6,7,9) 49.1495 -DE/DX = 0.0 ! ! D43 D(1,6,14,9) 54.9892 -DE/DX = 0.0 ! ! D44 D(6,7,9,5) 94.3256 -DE/DX = 0.0 ! ! D45 D(6,7,9,10) -177.3186 -DE/DX = 0.0 ! ! D46 D(6,7,9,11) 64.1512 -DE/DX = 0.0 ! ! D47 D(7,9,11,3) 4.3444 -DE/DX = 0.0 ! ! D48 D(7,9,11,4) 3.1907 -DE/DX = 0.0 ! ! D49 D(7,9,11,12) 113.6634 -DE/DX = 0.0 ! ! D50 D(7,9,11,13) -99.9131 -DE/DX = 0.0 ! ! D51 D(10,9,11,3) -91.229 -DE/DX = 0.0 ! ! D52 D(10,9,11,4) -92.3827 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) 18.09 -DE/DX = 0.0 ! ! D54 D(10,9,11,13) 164.5135 -DE/DX = 0.0 ! ! D55 D(14,9,11,3) 68.4602 -DE/DX = 0.0 ! ! D56 D(14,9,11,4) 67.3065 -DE/DX = 0.0 ! ! D57 D(14,9,11,12) 177.7792 -DE/DX = 0.0 ! ! D58 D(14,9,11,13) -35.7973 -DE/DX = 0.0 ! ! D59 D(5,9,14,6) -4.3696 -DE/DX = 0.0 ! ! D60 D(5,9,14,8) -3.2232 -DE/DX = 0.0 ! ! D61 D(5,9,14,15) 99.9159 -DE/DX = 0.0 ! ! D62 D(5,9,14,16) -113.6613 -DE/DX = 0.0 ! ! D63 D(10,9,14,6) 91.2166 -DE/DX = 0.0 ! ! D64 D(10,9,14,8) 92.363 -DE/DX = 0.0 ! ! D65 D(10,9,14,15) -164.4979 -DE/DX = 0.0 ! ! D66 D(10,9,14,16) -18.075 -DE/DX = 0.0 ! ! D67 D(11,9,14,6) -68.4738 -DE/DX = 0.0 ! ! D68 D(11,9,14,8) -67.3273 -DE/DX = 0.0 ! ! D69 D(11,9,14,15) 35.8118 -DE/DX = 0.0 ! ! D70 D(11,9,14,16) -177.7654 -DE/DX = 0.0 ! ! D71 D(4,11,13,1) -49.148 -DE/DX = 0.0 ! ! D72 D(5,11,13,1) -31.9911 -DE/DX = 0.0 ! ! D73 D(9,11,13,1) 79.4377 -DE/DX = 0.0 ! ! D74 D(12,11,13,1) -132.4788 -DE/DX = 0.0 ! ! D75 D(7,14,15,1) 31.988 -DE/DX = 0.0 ! ! D76 D(8,14,15,1) 49.1497 -DE/DX = 0.0 ! ! D77 D(9,14,15,1) -79.4495 -DE/DX = 0.0 ! ! D78 D(16,14,15,1) 132.4693 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036856 0.923848 -0.116527 2 1 0 0.025275 1.471171 -1.042677 3 6 0 1.243562 0.385778 0.312828 4 1 0 2.160784 0.761050 -0.106268 5 1 0 1.333367 0.061945 1.333136 6 6 0 -1.167698 0.431129 0.369652 7 1 0 -1.221644 0.110189 1.393416 8 1 0 -2.088813 0.840889 -0.006346 9 6 0 -0.015166 -1.953095 -0.020510 10 1 0 -0.003912 -2.500417 0.905645 11 6 0 1.189496 -1.460519 -0.506472 12 1 0 2.110564 -1.870484 -0.130536 13 1 0 1.243485 -1.139396 -1.530154 14 6 0 -1.221772 -1.414898 -0.450082 15 1 0 -1.311554 -1.091239 -1.470467 16 1 0 -2.139018 -1.789993 -0.030929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389246 2.121248 0.000000 4 H 2.130183 2.437526 1.075996 0.000000 5 H 2.127284 3.056388 1.074226 1.801458 0.000000 6 C 1.389277 2.121213 2.412356 3.378482 2.705536 7 H 2.127390 3.056408 2.705709 3.756793 2.556177 8 H 2.130138 2.437336 3.378420 4.251522 3.756631 9 C 2.879014 3.573801 2.676908 3.479756 2.776920 10 H 3.573805 4.423835 3.199647 4.043148 2.921774 11 C 2.676909 3.199645 2.020640 2.457424 2.392228 12 H 3.479763 4.043153 2.457434 2.632125 2.545713 13 H 2.776918 2.921768 2.392224 2.545699 3.106402 14 C 2.676776 3.199326 3.146797 4.036662 3.448139 15 H 2.777037 2.921653 3.448236 4.165231 4.023137 16 H 3.479466 4.042646 4.036582 5.000180 4.165069 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.075979 1.801454 0.000000 9 C 2.676767 2.777034 3.479448 0.000000 10 H 3.199320 2.921653 4.042631 1.075849 0.000000 11 C 3.146790 3.448231 4.036572 1.389245 2.121246 12 H 4.036658 4.165225 5.000173 2.130178 2.437517 13 H 3.448133 4.023132 4.165061 2.127283 3.056386 14 C 2.020570 2.392566 2.457079 1.389275 2.121209 15 H 2.392559 3.106982 2.545762 2.127390 3.056406 16 H 2.457094 2.545785 2.631476 2.130131 2.437325 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074225 1.801457 0.000000 14 C 2.412358 3.378480 2.705541 0.000000 15 H 2.705717 3.756797 2.556190 1.074245 0.000000 16 H 3.378417 4.251511 3.756632 1.075977 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412467 -0.000077 0.277716 2 1 0 1.804117 -0.000254 1.279744 3 6 0 0.977223 1.206168 -0.256643 4 1 0 1.301046 2.125722 0.198690 5 1 0 0.822947 1.278102 -1.317297 6 6 0 0.977039 -1.206187 -0.256879 7 1 0 0.822949 -1.278075 -1.317584 8 1 0 1.300598 -2.125799 0.198481 9 6 0 -1.412462 0.000019 -0.277713 10 1 0 -1.804118 -0.000131 -1.279739 11 6 0 -0.977138 1.206235 0.256642 12 1 0 -1.300910 2.125805 -0.198689 13 1 0 -0.822854 1.278160 1.317295 14 6 0 -0.977125 -1.206124 0.256878 15 1 0 -0.823033 -1.278030 1.317579 16 1 0 -1.300764 -2.125706 -0.198482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905964 4.0334862 2.4715686 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65469 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20672 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34106 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.87999 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98265 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12131 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61263 1.62744 1.67679 Alpha virt. eigenvalues -- 1.77714 1.95830 2.00062 2.28239 2.30800 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303703 0.407691 0.438489 -0.044479 -0.049732 0.438438 2 H 0.407691 0.468730 -0.042375 -0.002378 0.002274 -0.042382 3 C 0.438489 -0.042375 5.373063 0.387648 0.397083 -0.112844 4 H -0.044479 -0.002378 0.387648 0.471758 -0.024080 0.003385 5 H -0.049732 0.002274 0.397083 -0.024080 0.474393 0.000555 6 C 0.438438 -0.042382 -0.112844 0.003385 0.000555 5.373055 7 H -0.049715 0.002274 0.000554 -0.000042 0.001854 0.397077 8 H -0.044488 -0.002379 0.003386 -0.000062 -0.000042 0.387638 9 C -0.052663 0.000010 -0.055784 0.001082 -0.006385 -0.055802 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055785 0.000216 0.093284 -0.010538 -0.021000 -0.018449 12 H 0.001082 -0.000016 -0.010538 -0.000291 -0.000563 0.000187 13 H -0.006385 0.000398 -0.021000 -0.000563 0.000959 0.000461 14 C -0.055801 0.000218 -0.018448 0.000187 0.000461 0.093368 15 H -0.006381 0.000398 0.000460 -0.000011 -0.000005 -0.020982 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010552 7 8 9 10 11 12 1 C -0.049715 -0.044488 -0.052663 0.000010 -0.055785 0.001082 2 H 0.002274 -0.002379 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003386 -0.055784 0.000216 0.093284 -0.010538 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010538 -0.000291 5 H 0.001854 -0.000042 -0.006385 0.000398 -0.021000 -0.000563 6 C 0.397077 0.387638 -0.055802 0.000218 -0.018449 0.000187 7 H 0.474380 -0.024080 -0.006381 0.000398 0.000460 -0.000011 8 H -0.024080 0.471768 0.001083 -0.000016 0.000187 0.000000 9 C -0.006381 0.001083 5.303702 0.407691 0.438488 -0.044480 10 H 0.000398 -0.000016 0.407691 0.468731 -0.042375 -0.002378 11 C 0.000460 0.000187 0.438488 -0.042375 5.373065 0.387648 12 H -0.000011 0.000000 -0.044480 -0.002378 0.387648 0.471758 13 H -0.000005 -0.000011 -0.049733 0.002274 0.397084 -0.024080 14 C -0.020982 -0.010553 0.438437 -0.042382 -0.112842 0.003385 15 H 0.000957 -0.000562 -0.049714 0.002274 0.000554 -0.000042 16 H -0.000562 -0.000292 -0.044489 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006385 -0.055801 -0.006381 0.001083 2 H 0.000398 0.000218 0.000398 -0.000016 3 C -0.021000 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093368 -0.020982 -0.010552 7 H -0.000005 -0.020982 0.000957 -0.000562 8 H -0.000011 -0.010553 -0.000562 -0.000292 9 C -0.049733 0.438437 -0.049714 -0.044489 10 H 0.002274 -0.042382 0.002274 -0.002379 11 C 0.397084 -0.112842 0.000554 0.003386 12 H -0.024080 0.003385 -0.000042 -0.000062 13 H 0.474393 0.000555 0.001854 -0.000042 14 C 0.000555 5.373055 0.397077 0.387639 15 H 0.001854 0.397077 0.474380 -0.024080 16 H -0.000042 0.387639 -0.024080 0.471768 Mulliken atomic charges: 1 1 C -0.225067 2 H 0.207333 3 C -0.433380 4 H 0.218401 5 H 0.223840 6 C -0.433372 7 H 0.223823 8 H 0.218422 9 C -0.225063 10 H 0.207334 11 C -0.433383 12 H 0.218401 13 H 0.223840 14 C -0.433374 15 H 0.223824 16 H 0.218422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017734 3 C 0.008860 6 C 0.008874 9 C -0.017730 11 C 0.008857 14 C 0.008872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6415 ZZ= -36.8759 XY= 0.0003 XZ= 2.0247 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3228 ZZ= 2.0884 XY= 0.0003 XZ= 2.0247 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0015 YYZ= 0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6690 YYYY= -308.2219 ZZZZ= -86.4986 XXXY= 0.0022 XXXZ= 13.2323 YYYX= 0.0007 YYYZ= -0.0005 ZZZX= 2.6538 ZZZY= -0.0001 XXYY= -111.4837 XXZZ= -73.4660 YYZZ= -68.8245 XXYZ= -0.0002 YYXZ= 4.0240 ZZXY= 0.0001 N-N= 2.317566186243D+02 E-N=-1.001854007655D+03 KE= 2.312266562150D+02 1\1\GINC-CX1-7-36-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\23-Oct-2012\0\\# o pt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Optimisation_c hair_CH2CHCH2_ss2310\\0,1\C,0.0368557018,0.9238476231,-0.1165270127\H, 0.0252750859,1.4711706114,-1.0426773692\C,1.2435615102,0.3857777732,0. 3128279056\H,2.160784248,0.7610504421,-0.1062679285\H,1.333366558,0.06 19454862,1.333136086\C,-1.1676983301,0.4311293688,0.3696517578\H,-1.22 16443342,0.1101891879,1.3934157232\H,-2.0888129883,0.8408893465,-0.006 3460409\C,-0.0151662753,-1.9530947515,-0.0205104895\H,-0.0039117157,-2 .5004165857,0.9056447646\C,1.1894959183,-1.4605187662,-0.5064719113\H, 2.1105635301,-1.8704838025,-0.1305356938\H,1.2434854294,-1.139395918,- 1.530154236\C,-1.2217716879,-1.4148978435,-0.4500815547\H,-1.311553899 6,-1.0912390264,-1.4704669371\H,-2.1390180707,-1.7899928154,-0.0309288 235\\Version=EM64L-G09RevC.01\State=1-A\HF=-231.6193224\RMSD=3.240e-09 \RMSF=1.200e-05\Dipole=-0.0001879,-0.000008,0.0000038\Quadrupole=2.465 414,-3.4003312,0.9349172,-0.1649101,-0.0795665,-2.3075084\PG=C01 [X(C6 H10)]\\@ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH. -- GOETHE Job cpu time: 0 days 0 hours 2 minutes 54.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 13:12:45 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ---------------------------------- Optimisation_chair_CH2CHCH2_ss2310 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0368557018,0.9238476231,-0.1165270127 H,0,0.0252750859,1.4711706114,-1.0426773692 C,0,1.2435615102,0.3857777732,0.3128279056 H,0,2.160784248,0.7610504421,-0.1062679285 H,0,1.333366558,0.0619454862,1.333136086 C,0,-1.1676983301,0.4311293688,0.3696517578 H,0,-1.2216443342,0.1101891879,1.3934157232 H,0,-2.0888129883,0.8408893465,-0.0063460409 C,0,-0.0151662753,-1.9530947515,-0.0205104895 H,0,-0.0039117157,-2.5004165857,0.9056447646 C,0,1.1894959183,-1.4605187662,-0.5064719113 H,0,2.1105635301,-1.8704838025,-0.1305356938 H,0,1.2434854294,-1.139395918,-1.530154236 C,0,-1.2217716879,-1.4148978435,-0.4500815547 H,0,-1.3115538996,-1.0912390264,-1.4704669371 H,0,-2.1390180707,-1.7899928154,-0.0309288235 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.7769 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.777 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R9 R(3,12) 2.4574 calculate D2E/DX2 analytically ! ! R10 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.4574 calculate D2E/DX2 analytically ! ! R12 R(5,9) 2.7769 calculate D2E/DX2 analytically ! ! R13 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R14 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R16 R(6,14) 2.0206 calculate D2E/DX2 analytically ! ! R17 R(6,15) 2.3926 calculate D2E/DX2 analytically ! ! R18 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R19 R(7,9) 2.777 calculate D2E/DX2 analytically ! ! R20 R(7,14) 2.3926 calculate D2E/DX2 analytically ! ! R21 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R23 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R25 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R26 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R27 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1929 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.187 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 86.8148 calculate D2E/DX2 analytically ! ! A4 A(2,1,15) 86.8022 calculate D2E/DX2 analytically ! ! A5 A(3,1,6) 120.5038 calculate D2E/DX2 analytically ! ! A6 A(3,1,15) 106.9415 calculate D2E/DX2 analytically ! ! A7 A(6,1,13) 106.9408 calculate D2E/DX2 analytically ! ! A8 A(13,1,15) 54.8061 calculate D2E/DX2 analytically ! ! A9 A(1,3,4) 119.0109 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 118.8761 calculate D2E/DX2 analytically ! ! A11 A(1,3,11) 101.8494 calculate D2E/DX2 analytically ! ! A12 A(1,3,12) 127.3222 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 113.8172 calculate D2E/DX2 analytically ! ! A14 A(4,3,12) 87.088 calculate D2E/DX2 analytically ! ! A15 A(4,3,13) 85.5446 calculate D2E/DX2 analytically ! ! A16 A(5,3,12) 82.2465 calculate D2E/DX2 analytically ! ! A17 A(5,3,13) 122.6526 calculate D2E/DX2 analytically ! ! A18 A(12,3,13) 43.5855 calculate D2E/DX2 analytically ! ! A19 A(3,5,9) 73.4504 calculate D2E/DX2 analytically ! ! A20 A(1,6,7) 118.8817 calculate D2E/DX2 analytically ! ! A21 A(1,6,8) 119.0055 calculate D2E/DX2 analytically ! ! A22 A(1,6,14) 101.8442 calculate D2E/DX2 analytically ! ! A23 A(1,6,16) 127.3221 calculate D2E/DX2 analytically ! ! A24 A(7,6,8) 113.8166 calculate D2E/DX2 analytically ! ! A25 A(7,6,15) 122.6728 calculate D2E/DX2 analytically ! ! A26 A(7,6,16) 82.2674 calculate D2E/DX2 analytically ! ! A27 A(8,6,15) 85.5312 calculate D2E/DX2 analytically ! ! A28 A(8,6,16) 87.069 calculate D2E/DX2 analytically ! ! A29 A(15,6,16) 43.586 calculate D2E/DX2 analytically ! ! A30 A(6,7,9) 73.4371 calculate D2E/DX2 analytically ! ! A31 A(5,9,7) 54.8058 calculate D2E/DX2 analytically ! ! A32 A(5,9,10) 86.815 calculate D2E/DX2 analytically ! ! A33 A(5,9,14) 106.9411 calculate D2E/DX2 analytically ! ! A34 A(7,9,10) 86.8023 calculate D2E/DX2 analytically ! ! A35 A(7,9,11) 106.9414 calculate D2E/DX2 analytically ! ! A36 A(10,9,11) 118.1927 calculate D2E/DX2 analytically ! ! A37 A(10,9,14) 118.1869 calculate D2E/DX2 analytically ! ! A38 A(11,9,14) 120.5043 calculate D2E/DX2 analytically ! ! A39 A(3,11,9) 101.8494 calculate D2E/DX2 analytically ! ! A40 A(4,11,5) 43.5856 calculate D2E/DX2 analytically ! ! A41 A(4,11,9) 127.3224 calculate D2E/DX2 analytically ! ! A42 A(4,11,12) 87.0885 calculate D2E/DX2 analytically ! ! A43 A(4,11,13) 82.2463 calculate D2E/DX2 analytically ! ! A44 A(5,11,12) 85.5452 calculate D2E/DX2 analytically ! ! A45 A(5,11,13) 122.6524 calculate D2E/DX2 analytically ! ! A46 A(9,11,12) 119.0106 calculate D2E/DX2 analytically ! ! A47 A(9,11,13) 118.8761 calculate D2E/DX2 analytically ! ! A48 A(12,11,13) 113.8172 calculate D2E/DX2 analytically ! ! A49 A(1,13,11) 73.4506 calculate D2E/DX2 analytically ! ! A50 A(6,14,9) 101.8438 calculate D2E/DX2 analytically ! ! A51 A(7,14,8) 43.5861 calculate D2E/DX2 analytically ! ! A52 A(7,14,15) 122.6723 calculate D2E/DX2 analytically ! ! A53 A(7,14,16) 85.5322 calculate D2E/DX2 analytically ! ! A54 A(8,14,9) 127.322 calculate D2E/DX2 analytically ! ! A55 A(8,14,15) 82.2669 calculate D2E/DX2 analytically ! ! A56 A(8,14,16) 87.0698 calculate D2E/DX2 analytically ! ! A57 A(9,14,15) 118.8821 calculate D2E/DX2 analytically ! ! A58 A(9,14,16) 119.0051 calculate D2E/DX2 analytically ! ! A59 A(15,14,16) 113.8165 calculate D2E/DX2 analytically ! ! A60 A(1,15,14) 73.4374 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0897 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5137 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2286 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -92.3823 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,4) 177.7784 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,5) -35.7976 calculate D2E/DX2 analytically ! ! D7 D(6,1,3,11) 68.4601 calculate D2E/DX2 analytically ! ! D8 D(6,1,3,12) 67.3063 calculate D2E/DX2 analytically ! ! D9 D(15,1,3,4) 113.663 calculate D2E/DX2 analytically ! ! D10 D(15,1,3,5) -99.913 calculate D2E/DX2 analytically ! ! D11 D(15,1,3,11) 4.3447 calculate D2E/DX2 analytically ! ! D12 D(15,1,3,12) 3.191 calculate D2E/DX2 analytically ! ! D13 D(2,1,6,7) -164.4978 calculate D2E/DX2 analytically ! ! D14 D(2,1,6,8) -18.0748 calculate D2E/DX2 analytically ! ! D15 D(2,1,6,14) 91.216 calculate D2E/DX2 analytically ! ! D16 D(2,1,6,16) 92.3625 calculate D2E/DX2 analytically ! ! D17 D(3,1,6,7) 35.8123 calculate D2E/DX2 analytically ! ! D18 D(3,1,6,8) -177.7647 calculate D2E/DX2 analytically ! ! D19 D(3,1,6,14) -68.4738 calculate D2E/DX2 analytically ! ! D20 D(3,1,6,16) -67.3274 calculate D2E/DX2 analytically ! ! D21 D(13,1,6,7) 99.9163 calculate D2E/DX2 analytically ! ! D22 D(13,1,6,8) -113.6607 calculate D2E/DX2 analytically ! ! D23 D(13,1,6,14) -4.3699 calculate D2E/DX2 analytically ! ! D24 D(13,1,6,16) -3.2234 calculate D2E/DX2 analytically ! ! D25 D(2,1,13,11) 177.3402 calculate D2E/DX2 analytically ! ! D26 D(6,1,13,11) -64.1316 calculate D2E/DX2 analytically ! ! D27 D(15,1,13,11) -94.3285 calculate D2E/DX2 analytically ! ! D28 D(2,1,15,14) -177.3192 calculate D2E/DX2 analytically ! ! D29 D(3,1,15,14) 64.1504 calculate D2E/DX2 analytically ! ! D30 D(13,1,15,14) 94.3251 calculate D2E/DX2 analytically ! ! D31 D(1,3,5,9) 79.4378 calculate D2E/DX2 analytically ! ! D32 D(4,3,5,9) -132.4781 calculate D2E/DX2 analytically ! ! D33 D(12,3,5,9) -49.1478 calculate D2E/DX2 analytically ! ! D34 D(13,3,5,9) -31.9911 calculate D2E/DX2 analytically ! ! D35 D(1,3,11,9) -54.9609 calculate D2E/DX2 analytically ! ! D36 D(3,5,9,7) -94.3288 calculate D2E/DX2 analytically ! ! D37 D(3,5,9,10) 177.3398 calculate D2E/DX2 analytically ! ! D38 D(3,5,9,14) -64.1321 calculate D2E/DX2 analytically ! ! D39 D(1,6,7,9) -79.4501 calculate D2E/DX2 analytically ! ! D40 D(8,6,7,9) 132.4684 calculate D2E/DX2 analytically ! ! D41 D(15,6,7,9) 31.9881 calculate D2E/DX2 analytically ! ! D42 D(16,6,7,9) 49.1495 calculate D2E/DX2 analytically ! ! D43 D(1,6,14,9) 54.9892 calculate D2E/DX2 analytically ! ! D44 D(6,7,9,5) 94.3256 calculate D2E/DX2 analytically ! ! D45 D(6,7,9,10) -177.3186 calculate D2E/DX2 analytically ! ! D46 D(6,7,9,11) 64.1512 calculate D2E/DX2 analytically ! ! D47 D(7,9,11,3) 4.3444 calculate D2E/DX2 analytically ! ! D48 D(7,9,11,4) 3.1907 calculate D2E/DX2 analytically ! ! D49 D(7,9,11,12) 113.6634 calculate D2E/DX2 analytically ! ! D50 D(7,9,11,13) -99.9131 calculate D2E/DX2 analytically ! ! D51 D(10,9,11,3) -91.229 calculate D2E/DX2 analytically ! ! D52 D(10,9,11,4) -92.3827 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,12) 18.09 calculate D2E/DX2 analytically ! ! D54 D(10,9,11,13) 164.5135 calculate D2E/DX2 analytically ! ! D55 D(14,9,11,3) 68.4602 calculate D2E/DX2 analytically ! ! D56 D(14,9,11,4) 67.3065 calculate D2E/DX2 analytically ! ! D57 D(14,9,11,12) 177.7792 calculate D2E/DX2 analytically ! ! D58 D(14,9,11,13) -35.7973 calculate D2E/DX2 analytically ! ! D59 D(5,9,14,6) -4.3696 calculate D2E/DX2 analytically ! ! D60 D(5,9,14,8) -3.2232 calculate D2E/DX2 analytically ! ! D61 D(5,9,14,15) 99.9159 calculate D2E/DX2 analytically ! ! D62 D(5,9,14,16) -113.6613 calculate D2E/DX2 analytically ! ! D63 D(10,9,14,6) 91.2166 calculate D2E/DX2 analytically ! ! D64 D(10,9,14,8) 92.363 calculate D2E/DX2 analytically ! ! D65 D(10,9,14,15) -164.4979 calculate D2E/DX2 analytically ! ! D66 D(10,9,14,16) -18.075 calculate D2E/DX2 analytically ! ! D67 D(11,9,14,6) -68.4738 calculate D2E/DX2 analytically ! ! D68 D(11,9,14,8) -67.3273 calculate D2E/DX2 analytically ! ! D69 D(11,9,14,15) 35.8118 calculate D2E/DX2 analytically ! ! D70 D(11,9,14,16) -177.7654 calculate D2E/DX2 analytically ! ! D71 D(4,11,13,1) -49.148 calculate D2E/DX2 analytically ! ! D72 D(5,11,13,1) -31.9911 calculate D2E/DX2 analytically ! ! D73 D(9,11,13,1) 79.4377 calculate D2E/DX2 analytically ! ! D74 D(12,11,13,1) -132.4788 calculate D2E/DX2 analytically ! ! D75 D(7,14,15,1) 31.988 calculate D2E/DX2 analytically ! ! D76 D(8,14,15,1) 49.1497 calculate D2E/DX2 analytically ! ! D77 D(9,14,15,1) -79.4495 calculate D2E/DX2 analytically ! ! D78 D(16,14,15,1) 132.4693 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036856 0.923848 -0.116527 2 1 0 0.025275 1.471171 -1.042677 3 6 0 1.243562 0.385778 0.312828 4 1 0 2.160784 0.761050 -0.106268 5 1 0 1.333367 0.061945 1.333136 6 6 0 -1.167698 0.431129 0.369652 7 1 0 -1.221644 0.110189 1.393416 8 1 0 -2.088813 0.840889 -0.006346 9 6 0 -0.015166 -1.953095 -0.020510 10 1 0 -0.003912 -2.500417 0.905645 11 6 0 1.189496 -1.460519 -0.506472 12 1 0 2.110564 -1.870484 -0.130536 13 1 0 1.243485 -1.139396 -1.530154 14 6 0 -1.221772 -1.414898 -0.450082 15 1 0 -1.311554 -1.091239 -1.470467 16 1 0 -2.139018 -1.789993 -0.030929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389246 2.121248 0.000000 4 H 2.130183 2.437526 1.075996 0.000000 5 H 2.127284 3.056388 1.074226 1.801458 0.000000 6 C 1.389277 2.121213 2.412356 3.378482 2.705536 7 H 2.127390 3.056408 2.705709 3.756793 2.556177 8 H 2.130138 2.437336 3.378420 4.251522 3.756631 9 C 2.879014 3.573801 2.676908 3.479756 2.776920 10 H 3.573805 4.423835 3.199647 4.043148 2.921774 11 C 2.676909 3.199645 2.020640 2.457424 2.392228 12 H 3.479763 4.043153 2.457434 2.632125 2.545713 13 H 2.776918 2.921768 2.392224 2.545699 3.106402 14 C 2.676776 3.199326 3.146797 4.036662 3.448139 15 H 2.777037 2.921653 3.448236 4.165231 4.023137 16 H 3.479466 4.042646 4.036582 5.000180 4.165069 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.075979 1.801454 0.000000 9 C 2.676767 2.777034 3.479448 0.000000 10 H 3.199320 2.921653 4.042631 1.075849 0.000000 11 C 3.146790 3.448231 4.036572 1.389245 2.121246 12 H 4.036658 4.165225 5.000173 2.130178 2.437517 13 H 3.448133 4.023132 4.165061 2.127283 3.056386 14 C 2.020570 2.392566 2.457079 1.389275 2.121209 15 H 2.392559 3.106982 2.545762 2.127390 3.056406 16 H 2.457094 2.545785 2.631476 2.130131 2.437325 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074225 1.801457 0.000000 14 C 2.412358 3.378480 2.705541 0.000000 15 H 2.705717 3.756797 2.556190 1.074245 0.000000 16 H 3.378417 4.251511 3.756632 1.075977 1.801450 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412467 -0.000077 0.277716 2 1 0 1.804117 -0.000254 1.279744 3 6 0 0.977223 1.206168 -0.256643 4 1 0 1.301046 2.125722 0.198690 5 1 0 0.822947 1.278102 -1.317297 6 6 0 0.977039 -1.206187 -0.256879 7 1 0 0.822949 -1.278075 -1.317584 8 1 0 1.300598 -2.125799 0.198481 9 6 0 -1.412462 0.000019 -0.277713 10 1 0 -1.804118 -0.000131 -1.279739 11 6 0 -0.977138 1.206235 0.256642 12 1 0 -1.300910 2.125805 -0.198689 13 1 0 -0.822854 1.278160 1.317295 14 6 0 -0.977125 -1.206124 0.256878 15 1 0 -0.823033 -1.278030 1.317579 16 1 0 -1.300764 -2.125706 -0.198482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905964 4.0334862 2.4715686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566186243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) 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. Keep R1 ints in memory in canonical form, NReq=4687468. SCF Done: E(RHF) = -231.619322447 A.U. after 1 cycles Convg = 0.8549D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-10 5.59D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.61D-11 2.33D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.41D-12 5.09D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.28D-14 8.21D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65469 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50791 -0.50752 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20672 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34106 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57357 0.87999 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98265 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12131 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28952 1.29576 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40631 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61263 1.62744 1.67679 Alpha virt. eigenvalues -- 1.77714 1.95830 2.00062 2.28239 2.30800 Alpha virt. eigenvalues -- 2.75402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303703 0.407691 0.438489 -0.044479 -0.049732 0.438438 2 H 0.407691 0.468730 -0.042375 -0.002378 0.002274 -0.042382 3 C 0.438489 -0.042375 5.373063 0.387648 0.397083 -0.112844 4 H -0.044479 -0.002378 0.387648 0.471758 -0.024080 0.003385 5 H -0.049732 0.002274 0.397083 -0.024080 0.474393 0.000555 6 C 0.438438 -0.042382 -0.112844 0.003385 0.000555 5.373055 7 H -0.049715 0.002274 0.000554 -0.000042 0.001854 0.397077 8 H -0.044488 -0.002379 0.003386 -0.000062 -0.000042 0.387638 9 C -0.052663 0.000010 -0.055784 0.001082 -0.006385 -0.055802 10 H 0.000010 0.000004 0.000216 -0.000016 0.000398 0.000218 11 C -0.055785 0.000216 0.093284 -0.010538 -0.021000 -0.018449 12 H 0.001082 -0.000016 -0.010538 -0.000291 -0.000563 0.000187 13 H -0.006385 0.000398 -0.021000 -0.000563 0.000959 0.000461 14 C -0.055801 0.000218 -0.018448 0.000187 0.000461 0.093368 15 H -0.006381 0.000398 0.000460 -0.000011 -0.000005 -0.020982 16 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010552 7 8 9 10 11 12 1 C -0.049715 -0.044488 -0.052663 0.000010 -0.055785 0.001082 2 H 0.002274 -0.002379 0.000010 0.000004 0.000216 -0.000016 3 C 0.000554 0.003386 -0.055784 0.000216 0.093284 -0.010538 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010538 -0.000291 5 H 0.001854 -0.000042 -0.006385 0.000398 -0.021000 -0.000563 6 C 0.397077 0.387638 -0.055802 0.000218 -0.018449 0.000187 7 H 0.474380 -0.024080 -0.006381 0.000398 0.000460 -0.000011 8 H -0.024080 0.471768 0.001083 -0.000016 0.000187 0.000000 9 C -0.006381 0.001083 5.303702 0.407691 0.438488 -0.044480 10 H 0.000398 -0.000016 0.407691 0.468730 -0.042375 -0.002378 11 C 0.000460 0.000187 0.438488 -0.042375 5.373065 0.387648 12 H -0.000011 0.000000 -0.044480 -0.002378 0.387648 0.471758 13 H -0.000005 -0.000011 -0.049733 0.002274 0.397084 -0.024080 14 C -0.020982 -0.010553 0.438437 -0.042382 -0.112842 0.003385 15 H 0.000957 -0.000562 -0.049714 0.002274 0.000554 -0.000042 16 H -0.000562 -0.000292 -0.044489 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006385 -0.055801 -0.006381 0.001083 2 H 0.000398 0.000218 0.000398 -0.000016 3 C -0.021000 -0.018448 0.000460 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000959 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093368 -0.020982 -0.010552 7 H -0.000005 -0.020982 0.000957 -0.000562 8 H -0.000011 -0.010553 -0.000562 -0.000292 9 C -0.049733 0.438437 -0.049714 -0.044489 10 H 0.002274 -0.042382 0.002274 -0.002379 11 C 0.397084 -0.112842 0.000554 0.003386 12 H -0.024080 0.003385 -0.000042 -0.000062 13 H 0.474393 0.000555 0.001854 -0.000042 14 C 0.000555 5.373055 0.397077 0.387639 15 H 0.001854 0.397077 0.474380 -0.024080 16 H -0.000042 0.387639 -0.024080 0.471768 Mulliken atomic charges: 1 1 C -0.225067 2 H 0.207333 3 C -0.433380 4 H 0.218401 5 H 0.223840 6 C -0.433372 7 H 0.223823 8 H 0.218422 9 C -0.225063 10 H 0.207334 11 C -0.433383 12 H 0.218401 13 H 0.223840 14 C -0.433374 15 H 0.223824 16 H 0.218422 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017734 3 C 0.008860 6 C 0.008874 9 C -0.017730 11 C 0.008857 14 C 0.008872 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212437 2 H 0.027447 3 C 0.084185 4 H 0.018017 5 H -0.009714 6 C 0.084220 7 H -0.009722 8 H 0.018009 9 C -0.212430 10 H 0.027445 11 C 0.084174 12 H 0.018017 13 H -0.009714 14 C 0.084214 15 H -0.009721 16 H 0.018009 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184991 2 H 0.000000 3 C 0.092487 4 H 0.000000 5 H 0.000000 6 C 0.092507 7 H 0.000000 8 H 0.000000 9 C -0.184984 10 H 0.000000 11 C 0.092478 12 H 0.000000 13 H 0.000000 14 C 0.092503 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6415 ZZ= -36.8759 XY= 0.0003 XZ= 2.0247 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4112 YY= 3.3228 ZZ= 2.0884 XY= 0.0003 XZ= 2.0247 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0001 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0015 YYZ= 0.0001 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6690 YYYY= -308.2219 ZZZZ= -86.4986 XXXY= 0.0022 XXXZ= 13.2323 YYYX= 0.0007 YYYZ= -0.0005 ZZZX= 2.6538 ZZZY= -0.0001 XXYY= -111.4837 XXZZ= -73.4660 YYZZ= -68.8245 XXYZ= -0.0002 YYXZ= 4.0240 ZZXY= 0.0001 N-N= 2.317566186243D+02 E-N=-1.001854008137D+03 KE= 2.312266563782D+02 Exact polarizability: 64.158 0.000 70.944 5.799 0.000 49.767 Approx polarizability: 63.863 0.000 69.195 7.396 0.000 45.879 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 --- -817.9178 -0.9262 0.0002 0.0005 0.0006 2.0195 Low frequencies --- 2.3724 209.5428 395.9190 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -817.9178 209.5428 395.9190 Red. masses -- 9.8865 2.2190 6.7651 Frc consts -- 3.8968 0.0574 0.6248 IR Inten -- 5.8509 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9385 Depolar (P) -- 0.2332 0.6292 0.3834 Depolar (U) -- 0.3782 0.7724 0.5543 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 16 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 4 5 6 A A A Frequencies -- 419.1681 422.0125 497.0586 Red. masses -- 4.3763 1.9979 1.8038 Frc consts -- 0.4530 0.2096 0.2626 IR Inten -- 0.0001 6.3571 0.0000 Raman Activ -- 17.2250 0.0003 3.8798 Depolar (P) -- 0.7500 0.7500 0.5426 Depolar (U) -- 0.8571 0.8571 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 16 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.0313 574.7632 876.1367 Red. masses -- 1.5775 2.6368 1.6029 Frc consts -- 0.2591 0.5132 0.7250 IR Inten -- 1.2912 0.0000 171.6747 Raman Activ -- 0.0000 36.1960 0.0003 Depolar (P) -- 0.7322 0.7495 0.7237 Depolar (U) -- 0.8454 0.8568 0.8397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.01 2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6108 905.1750 909.5892 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0050 30.2080 0.0001 Raman Activ -- 9.7523 0.0000 0.7403 Depolar (P) -- 0.7223 0.5817 0.7500 Depolar (U) -- 0.8388 0.7355 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 -0.14 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 8 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.31 0.02 0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 13 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 0.14 0.06 -0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 16 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1071 1087.1639 1097.1193 Red. masses -- 1.2973 1.9466 1.2733 Frc consts -- 0.7938 1.3556 0.9030 IR Inten -- 3.4843 0.0000 38.4387 Raman Activ -- 0.0000 36.3717 0.0000 Depolar (P) -- 0.4811 0.1282 0.7500 Depolar (U) -- 0.6497 0.2272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3655 1135.3466 1137.2131 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2931 0.7819 IR Inten -- 0.0000 4.2974 2.7740 Raman Activ -- 3.5563 0.0000 0.0000 Depolar (P) -- 0.7500 0.7415 0.1209 Depolar (U) -- 0.8571 0.8516 0.2158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 8 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 16 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.8930 1221.9234 1247.2826 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0052 1.0300 1.1302 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9764 12.5748 7.7167 Depolar (P) -- 0.6643 0.0861 0.7500 Depolar (U) -- 0.7983 0.1586 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.0672 1367.8500 1391.5155 Red. masses -- 1.3423 1.4596 1.8724 Frc consts -- 1.2697 1.6090 2.1361 IR Inten -- 6.1976 2.9412 0.0000 Raman Activ -- 0.0000 0.0000 23.8811 Depolar (P) -- 0.7499 0.2330 0.2106 Depolar (U) -- 0.8571 0.3780 0.3479 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8861 1414.3737 1575.2299 Red. masses -- 1.3654 1.9622 1.4007 Frc consts -- 1.6037 2.3127 2.0478 IR Inten -- 0.0001 1.1725 4.9110 Raman Activ -- 26.1190 0.0012 0.0000 Depolar (P) -- 0.7500 0.7500 0.4012 Depolar (U) -- 0.8571 0.8571 0.5727 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9663 1677.7211 1679.4616 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3752 2.0327 IR Inten -- 0.0000 0.1984 11.5201 Raman Activ -- 18.3212 0.0002 0.0000 Depolar (P) -- 0.7500 0.7499 0.7497 Depolar (U) -- 0.8571 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7111 1732.0096 3299.2509 Red. masses -- 1.2186 2.5168 1.0605 Frc consts -- 2.0281 4.4484 6.8010 IR Inten -- 0.0000 0.0000 18.9743 Raman Activ -- 18.7520 3.3374 0.0669 Depolar (P) -- 0.7470 0.7500 0.7473 Depolar (U) -- 0.8552 0.8571 0.8554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 3 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 4 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.27 6 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.24 8 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.10 0.31 -0.16 9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 11 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.33 -0.17 13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.27 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.24 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.10 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.7466 3304.0406 3306.1084 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7928 6.8399 6.8076 IR Inten -- 0.0265 0.0023 42.1465 Raman Activ -- 48.6103 148.6981 0.0080 Depolar (P) -- 0.7500 0.2699 0.1715 Depolar (U) -- 0.8571 0.4251 0.2928 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.10 0.31 0.16 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.31 0.04 -0.01 0.23 0.05 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.06 0.01 0.33 0.04 0.01 0.23 -0.06 -0.02 -0.34 8 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 0.10 -0.31 0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 13 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 -0.05 -0.02 -0.33 14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 16 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9066 3319.4962 3372.5456 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0348 7.4695 IR Inten -- 26.5849 0.0001 6.2411 Raman Activ -- 0.0001 320.4007 0.0015 Depolar (P) -- 0.6971 0.1411 0.2413 Depolar (U) -- 0.8215 0.2473 0.3888 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.04 0.01 -0.21 0.04 -0.02 0.26 -0.06 0.03 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1733 3378.5334 3383.0512 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0001 0.0006 43.2905 Raman Activ -- 124.8227 93.2386 0.0015 Depolar (P) -- 0.6437 0.7500 0.7357 Depolar (U) -- 0.7832 0.8571 0.8477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.09 0.28 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 8 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.10 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.37 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.06 0.03 -0.34 -0.06 0.03 -0.38 -0.06 0.03 -0.36 16 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13872 447.43954 730.20075 X 0.99990 0.00002 0.01382 Y -0.00002 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19358 0.11862 Rotational constants (GHZ): 4.59060 4.03349 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.5 (Joules/Mol) 95.77140 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.64 603.09 607.18 715.16 (Kelvin) 759.72 826.96 1260.56 1261.25 1302.34 1308.69 1466.27 1564.18 1578.51 1593.25 1633.51 1636.19 1676.02 1758.07 1794.56 1823.02 1968.03 2002.08 2031.39 2034.97 2266.40 2310.62 2413.86 2416.37 2418.17 2491.97 4746.88 4747.59 4753.77 4756.75 4772.28 4776.01 4852.33 4860.43 4860.95 4867.45 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814771D-57 -57.088964 -131.452198 Total V=0 0.129382D+14 13.111873 30.191203 Vib (Bot) 0.217285D-69 -69.662969 -160.404915 Vib (Bot) 1 0.948029D+00 -0.023178 -0.053370 Vib (Bot) 2 0.451525D+00 -0.345319 -0.795125 Vib (Bot) 3 0.419166D+00 -0.377614 -0.869488 Vib (Bot) 4 0.415436D+00 -0.381496 -0.878428 Vib (Bot) 5 0.331514D+00 -0.479499 -1.104086 Vib (Bot) 6 0.303433D+00 -0.517937 -1.192595 Vib (Bot) 7 0.266511D+00 -0.574285 -1.322341 Vib (V=0) 0.345039D+01 0.537868 1.238486 Vib (V=0) 1 0.157180D+01 0.196398 0.452222 Vib (V=0) 2 0.117370D+01 0.069558 0.160163 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.115007D+01 0.060723 0.139820 Vib (V=0) 5 0.109992D+01 0.041360 0.095235 Vib (V=0) 6 0.108487D+01 0.035377 0.081459 Vib (V=0) 7 0.106659D+01 0.027999 0.064470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128294D+06 5.108208 11.762083 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003211 -0.000005356 0.000006579 2 1 0.000005526 0.000005387 0.000001954 3 6 0.000000509 0.000003450 0.000013119 4 1 -0.000005874 -0.000010270 -0.000009439 5 1 -0.000002852 0.000006732 0.000013528 6 6 -0.000006710 -0.000022628 -0.000038112 7 1 0.000013176 -0.000010811 -0.000009204 8 1 -0.000008479 0.000012912 0.000001155 9 6 0.000004588 0.000002834 -0.000006081 10 1 0.000005198 -0.000005690 -0.000002249 11 6 -0.000001317 -0.000003206 -0.000013941 12 1 -0.000003663 0.000010890 0.000010431 13 1 -0.000003738 -0.000006640 -0.000013688 14 6 -0.000003566 0.000024022 0.000038278 15 1 0.000014409 0.000010181 0.000007344 16 1 -0.000010417 -0.000011807 0.000000327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038278 RMS 0.000012000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010123 RMS 0.000003216 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03155 0.00268 0.00627 0.00817 0.00874 Eigenvalues --- 0.01028 0.01134 0.01198 0.01428 0.01449 Eigenvalues --- 0.01706 0.01753 0.01873 0.01894 0.01968 Eigenvalues --- 0.02817 0.03012 0.03873 0.03972 0.04554 Eigenvalues --- 0.05458 0.06468 0.07746 0.07873 0.08324 Eigenvalues --- 0.08637 0.08921 0.11247 0.23957 0.24242 Eigenvalues --- 0.26510 0.29400 0.29995 0.30006 0.30512 Eigenvalues --- 0.30727 0.35248 0.37064 0.38543 0.39544 Eigenvalues --- 0.40232 0.40741 Eigenvectors required to have negative eigenvalues: R8 R16 R9 R11 R18 1 -0.32426 0.32425 -0.20951 -0.20951 0.20941 R21 R20 R17 R13 R10 1 0.20940 0.14005 0.14004 -0.13992 -0.13992 Angle between quadratic step and forces= 46.74 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010168 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62529 0.00000 0.00000 0.00004 0.00004 2.62534 R3 2.62535 0.00000 0.00000 -0.00002 -0.00002 2.62534 R4 5.24761 0.00000 0.00000 -0.00008 -0.00008 5.24753 R5 5.24784 -0.00001 0.00000 -0.00031 -0.00031 5.24753 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R7 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R8 3.81846 0.00000 0.00000 -0.00039 -0.00039 3.81806 R9 4.64388 0.00000 0.00000 -0.00057 -0.00057 4.64331 R10 4.52065 0.00001 0.00000 0.00005 0.00005 4.52070 R11 4.64386 0.00000 0.00000 -0.00055 -0.00055 4.64331 R12 5.24762 0.00000 0.00000 -0.00009 -0.00009 5.24753 R13 4.52066 0.00001 0.00000 0.00004 0.00004 4.52070 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 R16 3.81832 -0.00001 0.00000 -0.00026 -0.00026 3.81806 R17 4.52128 -0.00001 0.00000 -0.00058 -0.00058 4.52070 R18 4.64323 0.00000 0.00000 0.00007 0.00007 4.64331 R19 5.24783 -0.00001 0.00000 -0.00030 -0.00030 5.24753 R20 4.52129 -0.00001 0.00000 -0.00059 -0.00059 4.52070 R21 4.64321 0.00000 0.00000 0.00010 0.00010 4.64331 R22 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R23 2.62529 0.00000 0.00000 0.00005 0.00005 2.62534 R24 2.62535 0.00000 0.00000 -0.00001 -0.00001 2.62534 R25 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R26 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R27 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R28 2.03330 0.00001 0.00000 0.00003 0.00003 2.03333 A1 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A2 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A3 1.51520 0.00000 0.00000 0.00000 0.00000 1.51520 A4 1.51498 0.00000 0.00000 0.00022 0.00022 1.51520 A5 2.10319 0.00000 0.00000 -0.00005 -0.00005 2.10314 A6 1.86648 0.00000 0.00000 -0.00008 -0.00008 1.86640 A7 1.86647 0.00000 0.00000 -0.00006 -0.00006 1.86640 A8 0.95655 0.00000 0.00000 -0.00003 -0.00003 0.95651 A9 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A10 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474 A11 1.77761 0.00000 0.00000 0.00002 0.00002 1.77762 A12 2.22219 0.00000 0.00000 0.00009 0.00009 2.22228 A13 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A14 1.51997 0.00000 0.00000 -0.00016 -0.00016 1.51981 A15 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A16 1.43547 0.00000 0.00000 0.00021 0.00021 1.43568 A17 2.14069 0.00000 0.00000 0.00022 0.00022 2.14092 A18 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A19 1.28195 0.00000 0.00000 -0.00010 -0.00010 1.28185 A20 2.07488 -0.00001 0.00000 -0.00013 -0.00013 2.07474 A21 2.07704 0.00000 0.00000 0.00004 0.00004 2.07707 A22 1.77752 0.00000 0.00000 0.00011 0.00011 1.77762 A23 2.22219 0.00000 0.00000 0.00009 0.00009 2.22228 A24 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A25 2.14104 0.00000 0.00000 -0.00013 -0.00013 2.14092 A26 1.43584 0.00000 0.00000 -0.00015 -0.00015 1.43568 A27 1.49280 0.00000 0.00000 0.00017 0.00017 1.49297 A28 1.51964 0.00000 0.00000 0.00017 0.00017 1.51981 A29 0.76072 0.00000 0.00000 0.00005 0.00005 0.76077 A30 1.28172 0.00000 0.00000 0.00013 0.00013 1.28185 A31 0.95654 0.00000 0.00000 -0.00003 -0.00003 0.95651 A32 1.51521 0.00000 0.00000 -0.00001 -0.00001 1.51520 A33 1.86647 0.00000 0.00000 -0.00007 -0.00007 1.86640 A34 1.51499 0.00000 0.00000 0.00022 0.00022 1.51520 A35 1.86648 0.00000 0.00000 -0.00008 -0.00008 1.86640 A36 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A37 2.06275 0.00000 0.00000 0.00008 0.00008 2.06283 A38 2.10320 0.00000 0.00000 -0.00005 -0.00005 2.10314 A39 1.77761 0.00000 0.00000 0.00002 0.00002 1.77762 A40 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A41 2.22219 0.00000 0.00000 0.00008 0.00008 2.22228 A42 1.51998 0.00000 0.00000 -0.00017 -0.00017 1.51981 A43 1.43547 0.00000 0.00000 0.00022 0.00022 1.43568 A44 1.49304 0.00000 0.00000 -0.00007 -0.00007 1.49297 A45 2.14069 0.00000 0.00000 0.00023 0.00023 2.14092 A46 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A47 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474 A48 1.98649 0.00000 0.00000 0.00003 0.00003 1.98651 A49 1.28195 0.00000 0.00000 -0.00010 -0.00010 1.28185 A50 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A51 0.76072 0.00000 0.00000 0.00005 0.00005 0.76077 A52 2.14104 0.00000 0.00000 -0.00012 -0.00012 2.14092 A53 1.49282 0.00000 0.00000 0.00016 0.00016 1.49297 A54 2.22219 0.00000 0.00000 0.00009 0.00009 2.22228 A55 1.43583 0.00000 0.00000 -0.00014 -0.00014 1.43568 A56 1.51965 0.00000 0.00000 0.00015 0.00015 1.51981 A57 2.07488 -0.00001 0.00000 -0.00014 -0.00014 2.07474 A58 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707 A59 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A60 1.28172 0.00000 0.00000 0.00013 0.00013 1.28185 D1 0.31572 -0.00001 0.00000 -0.00016 -0.00016 0.31556 D2 2.87131 0.00000 0.00000 -0.00027 -0.00027 2.87103 D3 -1.59224 0.00000 0.00000 -0.00001 -0.00001 -1.59224 D4 -1.61238 0.00000 0.00000 0.00007 0.00007 -1.61230 D5 3.10282 -0.00001 0.00000 -0.00013 -0.00013 3.10268 D6 -0.62479 0.00000 0.00000 -0.00024 -0.00024 -0.62503 D7 1.19485 0.00000 0.00000 0.00002 0.00002 1.19487 D8 1.17472 0.00000 0.00000 0.00010 0.00010 1.17482 D9 1.98379 0.00000 0.00000 0.00005 0.00005 1.98384 D10 -1.74381 0.00000 0.00000 -0.00006 -0.00006 -1.74388 D11 0.07583 0.00000 0.00000 0.00020 0.00020 0.07603 D12 0.05569 0.00000 0.00000 0.00028 0.00028 0.05597 D13 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D14 -0.31546 0.00000 0.00000 -0.00010 -0.00010 -0.31556 D15 1.59202 0.00000 0.00000 0.00022 0.00022 1.59224 D16 1.61203 0.00000 0.00000 0.00027 0.00027 1.61230 D17 0.62504 0.00000 0.00000 -0.00001 -0.00001 0.62503 D18 -3.10258 0.00000 0.00000 -0.00011 -0.00011 -3.10268 D19 -1.19509 0.00000 0.00000 0.00022 0.00022 -1.19487 D20 -1.17508 0.00000 0.00000 0.00027 0.00027 -1.17482 D21 1.74387 0.00000 0.00000 0.00001 0.00001 1.74388 D22 -1.98375 0.00000 0.00000 -0.00009 -0.00009 -1.98384 D23 -0.07627 0.00000 0.00000 0.00024 0.00024 -0.07603 D24 -0.05626 0.00000 0.00000 0.00029 0.00029 -0.05597 D25 3.09517 0.00000 0.00000 -0.00032 -0.00032 3.09486 D26 -1.11931 0.00000 0.00000 -0.00024 -0.00024 -1.11955 D27 -1.64634 0.00000 0.00000 -0.00005 -0.00005 -1.64639 D28 -3.09480 0.00000 0.00000 -0.00005 -0.00005 -3.09486 D29 1.11964 0.00000 0.00000 -0.00008 -0.00008 1.11955 D30 1.64628 0.00000 0.00000 0.00010 0.00010 1.64639 D31 1.38645 0.00000 0.00000 0.00016 0.00016 1.38661 D32 -2.31218 0.00000 0.00000 0.00003 0.00003 -2.31215 D33 -0.85779 0.00000 0.00000 -0.00006 -0.00006 -0.85785 D34 -0.55835 0.00000 0.00000 0.00010 0.00010 -0.55825 D35 -0.95925 -0.00001 0.00000 -0.00025 -0.00025 -0.95950 D36 -1.64635 0.00000 0.00000 -0.00004 -0.00004 -1.64639 D37 3.09516 0.00000 0.00000 -0.00031 -0.00031 3.09486 D38 -1.11932 0.00000 0.00000 -0.00024 -0.00024 -1.11955 D39 -1.38667 0.00000 0.00000 0.00005 0.00005 -1.38661 D40 2.31201 0.00000 0.00000 0.00014 0.00014 2.31215 D41 0.55830 0.00000 0.00000 -0.00005 -0.00005 0.55825 D42 0.85782 0.00000 0.00000 0.00003 0.00003 0.85785 D43 0.95974 0.00000 0.00000 -0.00024 -0.00024 0.95950 D44 1.64629 0.00000 0.00000 0.00010 0.00010 1.64639 D45 -3.09479 0.00000 0.00000 -0.00006 -0.00006 -3.09486 D46 1.11965 0.00000 0.00000 -0.00010 -0.00010 1.11955 D47 0.07582 0.00000 0.00000 0.00021 0.00021 0.07603 D48 0.05569 0.00000 0.00000 0.00028 0.00028 0.05597 D49 1.98380 0.00000 0.00000 0.00004 0.00004 1.98384 D50 -1.74381 0.00000 0.00000 -0.00006 -0.00006 -1.74388 D51 -1.59225 0.00000 0.00000 0.00000 0.00000 -1.59224 D52 -1.61238 0.00000 0.00000 0.00008 0.00008 -1.61230 D53 0.31573 -0.00001 0.00000 -0.00017 -0.00017 0.31556 D54 2.87130 0.00000 0.00000 -0.00027 -0.00027 2.87103 D55 1.19486 0.00000 0.00000 0.00002 0.00002 1.19487 D56 1.17472 0.00000 0.00000 0.00010 0.00010 1.17482 D57 3.10283 -0.00001 0.00000 -0.00015 -0.00015 3.10268 D58 -0.62478 0.00000 0.00000 -0.00025 -0.00025 -0.62503 D59 -0.07626 0.00000 0.00000 0.00023 0.00023 -0.07603 D60 -0.05626 0.00000 0.00000 0.00028 0.00028 -0.05597 D61 1.74386 0.00000 0.00000 0.00001 0.00001 1.74388 D62 -1.98376 0.00000 0.00000 -0.00008 -0.00008 -1.98384 D63 1.59203 0.00000 0.00000 0.00021 0.00021 1.59224 D64 1.61204 0.00000 0.00000 0.00026 0.00026 1.61230 D65 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D66 -0.31547 0.00000 0.00000 -0.00010 -0.00010 -0.31556 D67 -1.19509 0.00000 0.00000 0.00022 0.00022 -1.19487 D68 -1.17508 0.00000 0.00000 0.00027 0.00027 -1.17482 D69 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D70 -3.10259 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D71 -0.85779 0.00000 0.00000 -0.00005 -0.00005 -0.85785 D72 -0.55835 0.00000 0.00000 0.00010 0.00010 -0.55825 D73 1.38645 0.00000 0.00000 0.00016 0.00016 1.38661 D74 -2.31219 0.00000 0.00000 0.00004 0.00004 -2.31215 D75 0.55830 0.00000 0.00000 -0.00005 -0.00005 0.55825 D76 0.85782 0.00000 0.00000 0.00002 0.00002 0.85785 D77 -1.38665 0.00000 0.00000 0.00004 0.00004 -1.38661 D78 2.31203 0.00000 0.00000 0.00012 0.00012 2.31215 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000425 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.036641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,13) 2.7769 -DE/DX = 0.0 ! ! R5 R(1,15) 2.777 -DE/DX = 0.0 ! ! R6 R(3,4) 1.076 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R9 R(3,12) 2.4574 -DE/DX = 0.0 ! ! R10 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R11 R(4,11) 2.4574 -DE/DX = 0.0 ! ! R12 R(5,9) 2.7769 -DE/DX = 0.0 ! ! R13 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R14 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R15 R(6,8) 1.076 -DE/DX = 0.0 ! ! R16 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R17 R(6,15) 2.3926 -DE/DX = 0.0 ! ! R18 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R19 R(7,9) 2.777 -DE/DX = 0.0 ! ! R20 R(7,14) 2.3926 -DE/DX = 0.0 ! ! R21 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R22 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R23 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R24 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R25 R(11,12) 1.076 -DE/DX = 0.0 ! ! R26 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R27 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R28 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1929 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.187 -DE/DX = 0.0 ! ! A3 A(2,1,13) 86.8148 -DE/DX = 0.0 ! ! A4 A(2,1,15) 86.8022 -DE/DX = 0.0 ! ! A5 A(3,1,6) 120.5038 -DE/DX = 0.0 ! ! A6 A(3,1,15) 106.9415 -DE/DX = 0.0 ! ! A7 A(6,1,13) 106.9408 -DE/DX = 0.0 ! ! A8 A(13,1,15) 54.8061 -DE/DX = 0.0 ! ! A9 A(1,3,4) 119.0109 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.8761 -DE/DX = 0.0 ! ! A11 A(1,3,11) 101.8494 -DE/DX = 0.0 ! ! A12 A(1,3,12) 127.3222 -DE/DX = 0.0 ! ! A13 A(4,3,5) 113.8172 -DE/DX = 0.0 ! ! A14 A(4,3,12) 87.088 -DE/DX = 0.0 ! ! A15 A(4,3,13) 85.5446 -DE/DX = 0.0 ! ! A16 A(5,3,12) 82.2465 -DE/DX = 0.0 ! ! A17 A(5,3,13) 122.6526 -DE/DX = 0.0 ! ! A18 A(12,3,13) 43.5855 -DE/DX = 0.0 ! ! A19 A(3,5,9) 73.4504 -DE/DX = 0.0 ! ! A20 A(1,6,7) 118.8817 -DE/DX = 0.0 ! ! A21 A(1,6,8) 119.0055 -DE/DX = 0.0 ! ! A22 A(1,6,14) 101.8442 -DE/DX = 0.0 ! ! A23 A(1,6,16) 127.3221 -DE/DX = 0.0 ! ! A24 A(7,6,8) 113.8166 -DE/DX = 0.0 ! ! A25 A(7,6,15) 122.6728 -DE/DX = 0.0 ! ! A26 A(7,6,16) 82.2674 -DE/DX = 0.0 ! ! A27 A(8,6,15) 85.5312 -DE/DX = 0.0 ! ! A28 A(8,6,16) 87.069 -DE/DX = 0.0 ! ! A29 A(15,6,16) 43.586 -DE/DX = 0.0 ! ! A30 A(6,7,9) 73.4371 -DE/DX = 0.0 ! ! A31 A(5,9,7) 54.8058 -DE/DX = 0.0 ! ! A32 A(5,9,10) 86.815 -DE/DX = 0.0 ! ! A33 A(5,9,14) 106.9411 -DE/DX = 0.0 ! ! A34 A(7,9,10) 86.8023 -DE/DX = 0.0 ! ! A35 A(7,9,11) 106.9414 -DE/DX = 0.0 ! ! A36 A(10,9,11) 118.1927 -DE/DX = 0.0 ! ! A37 A(10,9,14) 118.1869 -DE/DX = 0.0 ! ! A38 A(11,9,14) 120.5043 -DE/DX = 0.0 ! ! A39 A(3,11,9) 101.8494 -DE/DX = 0.0 ! ! A40 A(4,11,5) 43.5856 -DE/DX = 0.0 ! ! A41 A(4,11,9) 127.3224 -DE/DX = 0.0 ! ! A42 A(4,11,12) 87.0885 -DE/DX = 0.0 ! ! A43 A(4,11,13) 82.2463 -DE/DX = 0.0 ! ! A44 A(5,11,12) 85.5452 -DE/DX = 0.0 ! ! A45 A(5,11,13) 122.6524 -DE/DX = 0.0 ! ! A46 A(9,11,12) 119.0106 -DE/DX = 0.0 ! ! A47 A(9,11,13) 118.8761 -DE/DX = 0.0 ! ! A48 A(12,11,13) 113.8172 -DE/DX = 0.0 ! ! A49 A(1,13,11) 73.4506 -DE/DX = 0.0 ! ! A50 A(6,14,9) 101.8438 -DE/DX = 0.0 ! ! A51 A(7,14,8) 43.5861 -DE/DX = 0.0 ! ! A52 A(7,14,15) 122.6723 -DE/DX = 0.0 ! ! A53 A(7,14,16) 85.5322 -DE/DX = 0.0 ! ! A54 A(8,14,9) 127.322 -DE/DX = 0.0 ! ! A55 A(8,14,15) 82.2669 -DE/DX = 0.0 ! ! A56 A(8,14,16) 87.0698 -DE/DX = 0.0 ! ! A57 A(9,14,15) 118.8821 -DE/DX = 0.0 ! ! A58 A(9,14,16) 119.0051 -DE/DX = 0.0 ! ! A59 A(15,14,16) 113.8165 -DE/DX = 0.0 ! ! A60 A(1,15,14) 73.4374 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0897 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5137 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2286 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -92.3823 -DE/DX = 0.0 ! ! D5 D(6,1,3,4) 177.7784 -DE/DX = 0.0 ! ! D6 D(6,1,3,5) -35.7976 -DE/DX = 0.0 ! ! D7 D(6,1,3,11) 68.4601 -DE/DX = 0.0 ! ! D8 D(6,1,3,12) 67.3063 -DE/DX = 0.0 ! ! D9 D(15,1,3,4) 113.663 -DE/DX = 0.0 ! ! D10 D(15,1,3,5) -99.913 -DE/DX = 0.0 ! ! D11 D(15,1,3,11) 4.3447 -DE/DX = 0.0 ! ! D12 D(15,1,3,12) 3.191 -DE/DX = 0.0 ! ! D13 D(2,1,6,7) -164.4978 -DE/DX = 0.0 ! ! D14 D(2,1,6,8) -18.0748 -DE/DX = 0.0 ! ! D15 D(2,1,6,14) 91.216 -DE/DX = 0.0 ! ! D16 D(2,1,6,16) 92.3625 -DE/DX = 0.0 ! ! D17 D(3,1,6,7) 35.8123 -DE/DX = 0.0 ! ! D18 D(3,1,6,8) -177.7647 -DE/DX = 0.0 ! ! D19 D(3,1,6,14) -68.4738 -DE/DX = 0.0 ! ! D20 D(3,1,6,16) -67.3274 -DE/DX = 0.0 ! ! D21 D(13,1,6,7) 99.9163 -DE/DX = 0.0 ! ! D22 D(13,1,6,8) -113.6607 -DE/DX = 0.0 ! ! D23 D(13,1,6,14) -4.3699 -DE/DX = 0.0 ! ! D24 D(13,1,6,16) -3.2234 -DE/DX = 0.0 ! ! D25 D(2,1,13,11) 177.3402 -DE/DX = 0.0 ! ! D26 D(6,1,13,11) -64.1316 -DE/DX = 0.0 ! ! D27 D(15,1,13,11) -94.3285 -DE/DX = 0.0 ! ! D28 D(2,1,15,14) -177.3192 -DE/DX = 0.0 ! ! D29 D(3,1,15,14) 64.1504 -DE/DX = 0.0 ! ! D30 D(13,1,15,14) 94.3251 -DE/DX = 0.0 ! ! D31 D(1,3,5,9) 79.4378 -DE/DX = 0.0 ! ! D32 D(4,3,5,9) -132.4781 -DE/DX = 0.0 ! ! D33 D(12,3,5,9) -49.1478 -DE/DX = 0.0 ! ! D34 D(13,3,5,9) -31.9911 -DE/DX = 0.0 ! ! D35 D(1,3,11,9) -54.9609 -DE/DX = 0.0 ! ! D36 D(3,5,9,7) -94.3288 -DE/DX = 0.0 ! ! D37 D(3,5,9,10) 177.3398 -DE/DX = 0.0 ! ! D38 D(3,5,9,14) -64.1321 -DE/DX = 0.0 ! ! D39 D(1,6,7,9) -79.4501 -DE/DX = 0.0 ! ! D40 D(8,6,7,9) 132.4684 -DE/DX = 0.0 ! ! D41 D(15,6,7,9) 31.9881 -DE/DX = 0.0 ! ! D42 D(16,6,7,9) 49.1495 -DE/DX = 0.0 ! ! D43 D(1,6,14,9) 54.9892 -DE/DX = 0.0 ! ! D44 D(6,7,9,5) 94.3256 -DE/DX = 0.0 ! ! D45 D(6,7,9,10) -177.3186 -DE/DX = 0.0 ! ! D46 D(6,7,9,11) 64.1512 -DE/DX = 0.0 ! ! D47 D(7,9,11,3) 4.3444 -DE/DX = 0.0 ! ! D48 D(7,9,11,4) 3.1907 -DE/DX = 0.0 ! ! D49 D(7,9,11,12) 113.6634 -DE/DX = 0.0 ! ! D50 D(7,9,11,13) -99.9131 -DE/DX = 0.0 ! ! D51 D(10,9,11,3) -91.229 -DE/DX = 0.0 ! ! D52 D(10,9,11,4) -92.3827 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) 18.09 -DE/DX = 0.0 ! ! D54 D(10,9,11,13) 164.5135 -DE/DX = 0.0 ! ! D55 D(14,9,11,3) 68.4602 -DE/DX = 0.0 ! ! D56 D(14,9,11,4) 67.3065 -DE/DX = 0.0 ! ! D57 D(14,9,11,12) 177.7792 -DE/DX = 0.0 ! ! D58 D(14,9,11,13) -35.7973 -DE/DX = 0.0 ! ! D59 D(5,9,14,6) -4.3696 -DE/DX = 0.0 ! ! D60 D(5,9,14,8) -3.2232 -DE/DX = 0.0 ! ! D61 D(5,9,14,15) 99.9159 -DE/DX = 0.0 ! ! D62 D(5,9,14,16) -113.6613 -DE/DX = 0.0 ! ! D63 D(10,9,14,6) 91.2166 -DE/DX = 0.0 ! ! D64 D(10,9,14,8) 92.363 -DE/DX = 0.0 ! ! D65 D(10,9,14,15) -164.4979 -DE/DX = 0.0 ! ! D66 D(10,9,14,16) -18.075 -DE/DX = 0.0 ! ! D67 D(11,9,14,6) -68.4738 -DE/DX = 0.0 ! ! D68 D(11,9,14,8) -67.3273 -DE/DX = 0.0 ! ! D69 D(11,9,14,15) 35.8118 -DE/DX = 0.0 ! ! D70 D(11,9,14,16) -177.7654 -DE/DX = 0.0 ! ! D71 D(4,11,13,1) -49.148 -DE/DX = 0.0 ! ! D72 D(5,11,13,1) -31.9911 -DE/DX = 0.0 ! ! D73 D(9,11,13,1) 79.4377 -DE/DX = 0.0 ! ! D74 D(12,11,13,1) -132.4788 -DE/DX = 0.0 ! ! D75 D(7,14,15,1) 31.988 -DE/DX = 0.0 ! ! D76 D(8,14,15,1) 49.1497 -DE/DX = 0.0 ! ! D77 D(9,14,15,1) -79.4495 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 34.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 13:12:50 2012.