Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41599/Gau-22641.inp -scrdir=/home/scan-user-1/run/41599/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 22642. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 17-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5347440.cx1/rwf ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=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; -------------------------------------------------- PL1208_Chair Transition State_unfrozen coordinates -------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 H 6 B8 4 A7 1 D6 0 C 6 B9 4 A8 1 D7 0 H 10 B10 6 A9 4 D8 0 C 10 B11 6 A10 4 D9 0 H 12 B12 10 A11 6 D10 0 C 12 B13 10 A12 6 D11 0 H 14 B14 12 A13 10 D12 0 H 14 B15 12 A14 10 D13 0 Variables: B1 1.07288 B2 1.07429 B3 1.38105 B4 1.07601 B5 1.38133 B6 1.07289 B7 1.07425 B8 2.59776 B9 2.2 B10 1.07289 B11 1.38141 B12 1.076 B13 1.38111 B14 1.07285 B15 1.07428 A1 114.99607 A2 119.79007 A3 118.1017 A4 121.98522 A5 119.77847 A6 120.01439 A7 123.72114 A8 99.64807 A9 93.91958 A10 99.64284 A11 118.08819 A12 121.98373 A13 119.78778 A14 120.03856 D1 -154.58548 D2 167.68407 D3 -27.9987 D4 28.08236 D5 -178.71582 D6 -71.04325 D7 -72.15143 D8 -66.15257 D9 54.94844 D10 92.18609 D11 -72.14529 D12 -27.98341 D13 178.70037 The following ModRedundant input section has been read: B 6 10 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0743 estimate D2E/DX2 ! ! R3 R(1,4) 1.3811 estimate D2E/DX2 ! ! R4 R(1,12) 2.7865 estimate D2E/DX2 ! ! R5 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.5121 estimate D2E/DX2 ! ! R7 R(1,16) 2.5972 estimate D2E/DX2 ! ! R8 R(2,12) 2.8441 estimate D2E/DX2 ! ! R9 R(2,14) 2.5123 estimate D2E/DX2 ! ! R10 R(3,14) 2.5973 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,6) 1.3813 estimate D2E/DX2 ! ! R13 R(4,10) 2.7869 estimate D2E/DX2 ! ! R14 R(4,11) 2.8453 estimate D2E/DX2 ! ! R15 R(4,14) 2.7864 estimate D2E/DX2 ! ! R16 R(4,15) 2.8437 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0742 estimate D2E/DX2 ! ! R19 R(6,9) 2.5978 estimate D2E/DX2 ! ! R20 R(6,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,11) 2.5127 estimate D2E/DX2 ! ! R22 R(6,12) 2.7868 estimate D2E/DX2 ! ! R23 R(7,10) 2.5131 estimate D2E/DX2 ! ! R24 R(7,12) 2.8457 estimate D2E/DX2 ! ! R25 R(8,10) 2.5977 estimate D2E/DX2 ! ! R26 R(9,10) 1.0743 estimate D2E/DX2 ! ! R27 R(10,11) 1.0729 estimate D2E/DX2 ! ! R28 R(10,12) 1.3814 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3811 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9961 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7901 estimate D2E/DX2 ! ! A3 A(2,1,15) 118.8979 estimate D2E/DX2 ! ! A4 A(2,1,16) 80.6986 estimate D2E/DX2 ! ! A5 A(3,1,4) 120.0338 estimate D2E/DX2 ! ! A6 A(3,1,12) 128.3757 estimate D2E/DX2 ! ! A7 A(3,1,15) 85.0045 estimate D2E/DX2 ! ! A8 A(3,1,16) 86.5559 estimate D2E/DX2 ! ! A9 A(4,1,12) 82.5192 estimate D2E/DX2 ! ! A10 A(4,1,16) 123.7158 estimate D2E/DX2 ! ! A11 A(12,1,15) 47.0186 estimate D2E/DX2 ! ! A12 A(12,1,16) 46.5011 estimate D2E/DX2 ! ! A13 A(15,1,16) 41.4745 estimate D2E/DX2 ! ! A14 A(1,4,5) 118.1017 estimate D2E/DX2 ! ! A15 A(1,4,6) 121.9852 estimate D2E/DX2 ! ! A16 A(1,4,10) 97.4874 estimate D2E/DX2 ! ! A17 A(1,4,11) 108.3641 estimate D2E/DX2 ! ! A18 A(5,4,6) 118.0884 estimate D2E/DX2 ! ! A19 A(5,4,10) 108.7618 estimate D2E/DX2 ! ! A20 A(5,4,11) 86.8374 estimate D2E/DX2 ! ! A21 A(5,4,14) 108.7468 estimate D2E/DX2 ! ! A22 A(5,4,15) 86.8141 estimate D2E/DX2 ! ! A23 A(6,4,14) 97.4931 estimate D2E/DX2 ! ! A24 A(6,4,15) 108.3632 estimate D2E/DX2 ! ! A25 A(10,4,14) 51.3781 estimate D2E/DX2 ! ! A26 A(10,4,15) 57.3973 estimate D2E/DX2 ! ! A27 A(11,4,14) 57.3878 estimate D2E/DX2 ! ! A28 A(11,4,15) 53.2782 estimate D2E/DX2 ! ! A29 A(4,6,7) 119.7785 estimate D2E/DX2 ! ! A30 A(4,6,8) 120.0144 estimate D2E/DX2 ! ! A31 A(4,6,9) 123.7211 estimate D2E/DX2 ! ! A32 A(4,6,12) 82.5033 estimate D2E/DX2 ! ! A33 A(7,6,8) 114.9869 estimate D2E/DX2 ! ! A34 A(7,6,9) 80.7223 estimate D2E/DX2 ! ! A35 A(7,6,11) 118.9338 estimate D2E/DX2 ! ! A36 A(8,6,9) 86.6143 estimate D2E/DX2 ! ! A37 A(8,6,11) 85.0105 estimate D2E/DX2 ! ! A38 A(8,6,12) 128.4067 estimate D2E/DX2 ! ! A39 A(9,6,11) 41.4633 estimate D2E/DX2 ! ! A40 A(9,6,12) 46.4972 estimate D2E/DX2 ! ! A41 A(11,6,12) 47.0149 estimate D2E/DX2 ! ! A42 A(4,10,7) 47.0104 estimate D2E/DX2 ! ! A43 A(4,10,8) 46.4919 estimate D2E/DX2 ! ! A44 A(4,10,9) 128.4061 estimate D2E/DX2 ! ! A45 A(4,10,12) 82.5001 estimate D2E/DX2 ! ! A46 A(7,10,8) 41.459 estimate D2E/DX2 ! ! A47 A(7,10,9) 85.0158 estimate D2E/DX2 ! ! A48 A(7,10,11) 118.904 estimate D2E/DX2 ! ! A49 A(8,10,9) 86.6164 estimate D2E/DX2 ! ! A50 A(8,10,11) 80.6988 estimate D2E/DX2 ! ! A51 A(8,10,12) 123.7154 estimate D2E/DX2 ! ! A52 A(9,10,11) 114.9904 estimate D2E/DX2 ! ! A53 A(9,10,12) 120.0256 estimate D2E/DX2 ! ! A54 A(11,10,12) 119.7759 estimate D2E/DX2 ! ! A55 A(1,12,6) 51.3753 estimate D2E/DX2 ! ! A56 A(1,12,7) 57.383 estimate D2E/DX2 ! ! A57 A(1,12,10) 97.4933 estimate D2E/DX2 ! ! A58 A(1,12,13) 108.7599 estimate D2E/DX2 ! ! A59 A(2,12,6) 57.3937 estimate D2E/DX2 ! ! A60 A(2,12,7) 53.2738 estimate D2E/DX2 ! ! A61 A(2,12,10) 108.3621 estimate D2E/DX2 ! ! A62 A(2,12,13) 86.8289 estimate D2E/DX2 ! ! A63 A(6,12,13) 108.7741 estimate D2E/DX2 ! ! A64 A(6,12,14) 97.4811 estimate D2E/DX2 ! ! A65 A(7,12,13) 86.8518 estimate D2E/DX2 ! ! A66 A(7,12,14) 108.3556 estimate D2E/DX2 ! ! A67 A(10,12,13) 118.0882 estimate D2E/DX2 ! ! A68 A(10,12,14) 121.9837 estimate D2E/DX2 ! ! A69 A(13,12,14) 118.1061 estimate D2E/DX2 ! ! A70 A(2,14,3) 41.4721 estimate D2E/DX2 ! ! A71 A(2,14,4) 47.018 estimate D2E/DX2 ! ! A72 A(2,14,15) 118.8798 estimate D2E/DX2 ! ! A73 A(2,14,16) 85.0045 estimate D2E/DX2 ! ! A74 A(3,14,4) 46.4998 estimate D2E/DX2 ! ! A75 A(3,14,12) 123.7193 estimate D2E/DX2 ! ! A76 A(3,14,15) 80.6841 estimate D2E/DX2 ! ! A77 A(3,14,16) 86.5544 estimate D2E/DX2 ! ! A78 A(4,14,12) 82.5225 estimate D2E/DX2 ! ! A79 A(4,14,16) 128.3744 estimate D2E/DX2 ! ! A80 A(12,14,15) 119.7878 estimate D2E/DX2 ! ! A81 A(12,14,16) 120.0386 estimate D2E/DX2 ! ! A82 A(15,14,16) 114.9993 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.6841 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -27.9987 estimate D2E/DX2 ! ! D3 D(2,1,4,10) -76.3438 estimate D2E/DX2 ! ! D4 D(2,1,4,11) -95.922 estimate D2E/DX2 ! ! D5 D(3,1,4,5) 14.3825 estimate D2E/DX2 ! ! D6 D(3,1,4,6) 178.6997 estimate D2E/DX2 ! ! D7 D(3,1,4,10) 130.3546 estimate D2E/DX2 ! ! D8 D(3,1,4,11) 110.7764 estimate D2E/DX2 ! ! D9 D(12,1,4,5) -115.9589 estimate D2E/DX2 ! ! D10 D(12,1,4,6) 48.3584 estimate D2E/DX2 ! ! D11 D(12,1,4,10) 0.0133 estimate D2E/DX2 ! ! D12 D(12,1,4,11) -19.5649 estimate D2E/DX2 ! ! D13 D(16,1,4,5) -93.2179 estimate D2E/DX2 ! ! D14 D(16,1,4,6) 71.0993 estimate D2E/DX2 ! ! D15 D(16,1,4,10) 22.7542 estimate D2E/DX2 ! ! D16 D(16,1,4,11) 3.176 estimate D2E/DX2 ! ! D17 D(3,1,12,6) -146.3921 estimate D2E/DX2 ! ! D18 D(3,1,12,7) -172.4446 estimate D2E/DX2 ! ! D19 D(3,1,12,10) -122.7062 estimate D2E/DX2 ! ! D20 D(3,1,12,13) 114.1868 estimate D2E/DX2 ! ! D21 D(4,1,12,6) -23.7128 estimate D2E/DX2 ! ! D22 D(4,1,12,7) -49.7653 estimate D2E/DX2 ! ! D23 D(4,1,12,10) -0.0268 estimate D2E/DX2 ! ! D24 D(4,1,12,13) -123.1338 estimate D2E/DX2 ! ! D25 D(15,1,12,6) -119.2411 estimate D2E/DX2 ! ! D26 D(15,1,12,7) -145.2936 estimate D2E/DX2 ! ! D27 D(15,1,12,10) -95.5551 estimate D2E/DX2 ! ! D28 D(15,1,12,13) 141.3379 estimate D2E/DX2 ! ! D29 D(16,1,12,6) -177.3998 estimate D2E/DX2 ! ! D30 D(16,1,12,7) 156.5477 estimate D2E/DX2 ! ! D31 D(16,1,12,10) -153.7138 estimate D2E/DX2 ! ! D32 D(16,1,12,13) 83.1792 estimate D2E/DX2 ! ! D33 D(1,2,12,14) 54.2554 estimate D2E/DX2 ! ! D34 D(1,4,6,7) 28.0824 estimate D2E/DX2 ! ! D35 D(1,4,6,8) -178.7158 estimate D2E/DX2 ! ! D36 D(1,4,6,9) -71.0433 estimate D2E/DX2 ! ! D37 D(1,4,6,12) -48.3539 estimate D2E/DX2 ! ! D38 D(5,4,6,7) -167.5984 estimate D2E/DX2 ! ! D39 D(5,4,6,8) -14.3966 estimate D2E/DX2 ! ! D40 D(5,4,6,9) 93.276 estimate D2E/DX2 ! ! D41 D(5,4,6,12) 115.9654 estimate D2E/DX2 ! ! D42 D(14,4,6,7) 76.4491 estimate D2E/DX2 ! ! D43 D(14,4,6,8) -130.3491 estimate D2E/DX2 ! ! D44 D(14,4,6,9) -22.6765 estimate D2E/DX2 ! ! D45 D(14,4,6,12) 0.0129 estimate D2E/DX2 ! ! D46 D(15,4,6,7) 96.0414 estimate D2E/DX2 ! ! D47 D(15,4,6,8) -110.7568 estimate D2E/DX2 ! ! D48 D(15,4,6,9) -3.0842 estimate D2E/DX2 ! ! D49 D(15,4,6,12) 19.6052 estimate D2E/DX2 ! ! D50 D(1,4,10,7) 95.5802 estimate D2E/DX2 ! ! D51 D(1,4,10,8) 153.7253 estimate D2E/DX2 ! ! D52 D(1,4,10,9) 122.6361 estimate D2E/DX2 ! ! D53 D(1,4,10,12) -0.0268 estimate D2E/DX2 ! ! D54 D(5,4,10,7) -141.2998 estimate D2E/DX2 ! ! D55 D(5,4,10,8) -83.1548 estimate D2E/DX2 ! ! D56 D(5,4,10,9) -114.244 estimate D2E/DX2 ! ! D57 D(5,4,10,12) 123.0932 estimate D2E/DX2 ! ! D58 D(14,4,10,7) 119.3154 estimate D2E/DX2 ! ! D59 D(14,4,10,8) 177.4605 estimate D2E/DX2 ! ! D60 D(14,4,10,9) 146.3713 estimate D2E/DX2 ! ! D61 D(14,4,10,12) 23.7084 estimate D2E/DX2 ! ! D62 D(15,4,10,7) 145.3746 estimate D2E/DX2 ! ! D63 D(15,4,10,8) -156.4803 estimate D2E/DX2 ! ! D64 D(15,4,10,9) 172.4305 estimate D2E/DX2 ! ! D65 D(15,4,10,12) 49.7676 estimate D2E/DX2 ! ! D66 D(5,4,14,2) 141.3373 estimate D2E/DX2 ! ! D67 D(5,4,14,3) 83.181 estimate D2E/DX2 ! ! D68 D(5,4,14,12) -123.1282 estimate D2E/DX2 ! ! D69 D(5,4,14,16) 114.1839 estimate D2E/DX2 ! ! D70 D(6,4,14,2) -95.5606 estimate D2E/DX2 ! ! D71 D(6,4,14,3) -153.7168 estimate D2E/DX2 ! ! D72 D(6,4,14,12) -0.026 estimate D2E/DX2 ! ! D73 D(6,4,14,16) -122.714 estimate D2E/DX2 ! ! D74 D(10,4,14,2) -119.2472 estimate D2E/DX2 ! ! D75 D(10,4,14,3) -177.4034 estimate D2E/DX2 ! ! D76 D(10,4,14,12) -23.7126 estimate D2E/DX2 ! ! D77 D(10,4,14,16) -146.4006 estimate D2E/DX2 ! ! D78 D(11,4,14,2) -145.3003 estimate D2E/DX2 ! ! D79 D(11,4,14,3) 156.5435 estimate D2E/DX2 ! ! D80 D(11,4,14,12) -49.7657 estimate D2E/DX2 ! ! D81 D(11,4,14,16) -172.4537 estimate D2E/DX2 ! ! D82 D(14,4,15,1) -54.2581 estimate D2E/DX2 ! ! D83 D(10,6,11,4) -115.5994 estimate D2E/DX2 ! ! D84 D(4,6,12,1) 23.7086 estimate D2E/DX2 ! ! D85 D(4,6,12,2) 49.7668 estimate D2E/DX2 ! ! D86 D(4,6,12,13) 123.1004 estimate D2E/DX2 ! ! D87 D(4,6,12,14) -0.026 estimate D2E/DX2 ! ! D88 D(8,6,12,1) 146.3595 estimate D2E/DX2 ! ! D89 D(8,6,12,2) 172.4177 estimate D2E/DX2 ! ! D90 D(8,6,12,13) -114.2487 estimate D2E/DX2 ! ! D91 D(8,6,12,14) 122.6249 estimate D2E/DX2 ! ! D92 D(9,6,12,1) 177.4564 estimate D2E/DX2 ! ! D93 D(9,6,12,2) -156.4853 estimate D2E/DX2 ! ! D94 D(9,6,12,13) -83.1517 estimate D2E/DX2 ! ! D95 D(9,6,12,14) 153.7218 estimate D2E/DX2 ! ! D96 D(11,6,12,1) 119.3101 estimate D2E/DX2 ! ! D97 D(11,6,12,2) 145.3684 estimate D2E/DX2 ! ! D98 D(11,6,12,13) -141.298 estimate D2E/DX2 ! ! D99 D(11,6,12,14) 95.5755 estimate D2E/DX2 ! ! D100 D(6,7,10,12) 115.5887 estimate D2E/DX2 ! ! D101 D(4,10,12,1) 0.0133 estimate D2E/DX2 ! ! D102 D(4,10,12,2) 19.6043 estimate D2E/DX2 ! ! D103 D(4,10,12,13) 115.9816 estimate D2E/DX2 ! ! D104 D(4,10,12,14) -48.3498 estimate D2E/DX2 ! ! D105 D(8,10,12,1) -22.6687 estimate D2E/DX2 ! ! D106 D(8,10,12,2) -3.0778 estimate D2E/DX2 ! ! D107 D(8,10,12,13) 93.2995 estimate D2E/DX2 ! ! D108 D(8,10,12,14) -71.0318 estimate D2E/DX2 ! ! D109 D(9,10,12,1) -130.3495 estimate D2E/DX2 ! ! D110 D(9,10,12,2) -110.7585 estimate D2E/DX2 ! ! D111 D(9,10,12,13) -14.3812 estimate D2E/DX2 ! ! D112 D(9,10,12,14) -178.7126 estimate D2E/DX2 ! ! D113 D(11,10,12,1) 76.4183 estimate D2E/DX2 ! ! D114 D(11,10,12,2) 96.0093 estimate D2E/DX2 ! ! D115 D(11,10,12,13) -167.6134 estimate D2E/DX2 ! ! D116 D(11,10,12,14) 28.0552 estimate D2E/DX2 ! ! D117 D(6,12,14,3) 22.7511 estimate D2E/DX2 ! ! D118 D(6,12,14,4) 0.0129 estimate D2E/DX2 ! ! D119 D(6,12,14,15) -76.3275 estimate D2E/DX2 ! ! D120 D(6,12,14,16) 130.3563 estimate D2E/DX2 ! ! D121 D(7,12,14,3) 3.1745 estimate D2E/DX2 ! ! D122 D(7,12,14,4) -19.5636 estimate D2E/DX2 ! ! D123 D(7,12,14,15) -95.904 estimate D2E/DX2 ! ! D124 D(7,12,14,16) 110.7798 estimate D2E/DX2 ! ! D125 D(10,12,14,3) 71.0952 estimate D2E/DX2 ! ! D126 D(10,12,14,4) 48.357 estimate D2E/DX2 ! ! D127 D(10,12,14,15) -27.9834 estimate D2E/DX2 ! ! D128 D(10,12,14,16) 178.7004 estimate D2E/DX2 ! ! D129 D(13,12,14,3) -93.2335 estimate D2E/DX2 ! ! D130 D(13,12,14,4) -115.9717 estimate D2E/DX2 ! ! D131 D(13,12,14,15) 167.6879 estimate D2E/DX2 ! ! D132 D(13,12,14,16) 14.3717 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072883 3 1 0 0.973666 0.000000 -0.453947 4 6 0 -1.082559 0.514373 -0.686138 5 1 0 -0.976839 0.688290 -1.742720 6 6 0 -2.356382 0.510673 -0.151871 7 1 0 -2.487866 0.540576 0.912511 8 1 0 -3.179295 0.900434 -0.721876 9 1 0 -3.785702 -1.636846 0.154054 10 6 0 -2.812275 -1.636445 -0.300408 11 1 0 -2.812948 -1.637225 -1.373299 12 6 0 -1.729062 -2.150972 0.385307 13 1 0 -1.834572 -2.325191 1.441857 14 6 0 -0.455719 -2.147076 -0.149517 15 1 0 -0.324628 -2.175189 -1.213960 16 1 0 0.367866 -2.536543 0.419784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072883 0.000000 3 H 1.074288 1.810866 0.000000 4 C 1.381050 2.128537 2.132265 0.000000 5 H 2.113062 3.058689 2.437037 1.076006 0.000000 6 C 2.415862 2.704320 3.382493 1.381333 2.113170 7 H 2.704510 2.550964 3.760536 2.128674 3.058638 8 H 3.382278 3.760300 4.257894 2.132281 2.436789 9 H 4.127291 4.225523 5.069567 3.555369 4.110197 10 C 3.267581 3.531681 4.127333 2.786884 3.294462 11 H 3.532582 4.071485 4.226602 2.845314 2.985932 12 C 2.786539 2.844134 3.554683 2.944491 3.627085 13 H 3.294103 2.984679 4.109353 3.627259 4.467471 14 C 2.199993 2.512345 2.597259 2.786432 3.293806 15 H 2.512077 3.172772 2.644737 2.843730 2.984037 16 H 2.597228 2.644979 2.750354 3.554559 4.109039 6 7 8 9 10 6 C 0.000000 7 H 1.072889 0.000000 8 H 1.074246 1.810743 0.000000 9 H 2.597765 2.645903 2.751867 0.000000 10 C 2.200003 2.513132 2.597710 1.074288 0.000000 11 H 2.512728 3.173865 2.645426 1.810816 1.072892 12 C 2.786834 2.845727 3.555294 2.132504 1.381410 13 H 3.294598 2.986573 4.110314 2.437040 2.113235 14 C 3.267439 3.532845 4.127079 3.382496 2.415961 15 H 3.531276 4.071469 4.225013 3.760360 2.704295 16 H 4.127208 4.226896 5.069374 4.258191 3.382625 11 12 13 14 15 11 H 0.000000 12 C 2.128718 0.000000 13 H 3.058696 1.076003 0.000000 14 C 2.704463 1.381106 2.113157 0.000000 15 H 2.550791 2.128539 3.058725 1.072853 0.000000 16 H 3.760519 2.132360 2.437219 1.074281 1.810868 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 1.070576 -1.207643 0.253865 2 1 0 0.894986 -1.274914 1.310142 3 1 0 1.358286 -2.128840 -0.218060 4 6 0 1.440339 0.000085 -0.304676 5 1 0 1.803717 0.000021 -1.317466 6 6 0 1.070134 1.208219 0.253393 7 1 0 0.895878 1.276049 1.309861 8 1 0 1.357944 2.129054 -0.219083 9 1 0 -1.358834 2.128716 0.218974 10 6 0 -1.070706 1.207869 -0.253382 11 1 0 -0.896013 1.275633 -1.309785 12 6 0 -1.440406 -0.000502 0.304698 13 1 0 -1.804022 -0.000705 1.317400 14 6 0 -1.070025 -1.208092 -0.253873 15 1 0 -0.894124 -1.275157 -1.310081 16 1 0 -1.357289 -2.129476 0.217944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619989 3.6639217 2.3300717 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 227.7251844971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.615185219 A.U. after 11 cycles Convg = 0.5087D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17051 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15285 -1.08959 -1.03948 -0.94008 -0.87947 Alpha occ. eigenvalues -- -0.75812 -0.74719 -0.65312 -0.63691 -0.60338 Alpha occ. eigenvalues -- -0.57891 -0.52959 -0.51245 -0.50422 -0.49623 Alpha occ. eigenvalues -- -0.47968 -0.30275 -0.30057 Alpha virt. eigenvalues -- 0.15805 0.16896 0.28175 0.28799 0.31313 Alpha virt. eigenvalues -- 0.31976 0.32727 0.32986 0.37698 0.38181 Alpha virt. eigenvalues -- 0.38744 0.38746 0.41752 0.53954 0.54001 Alpha virt. eigenvalues -- 0.58239 0.58639 0.87530 0.88083 0.88580 Alpha virt. eigenvalues -- 0.93202 0.98205 0.99651 1.06222 1.07162 Alpha virt. eigenvalues -- 1.07223 1.08357 1.11644 1.13245 1.18320 Alpha virt. eigenvalues -- 1.24300 1.30027 1.30333 1.31631 1.33877 Alpha virt. eigenvalues -- 1.34742 1.38110 1.40393 1.41096 1.43299 Alpha virt. eigenvalues -- 1.46202 1.51023 1.60787 1.64802 1.65628 Alpha virt. eigenvalues -- 1.75812 1.86363 1.97254 2.23363 2.26218 Alpha virt. eigenvalues -- 2.66217 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304298 0.397124 0.389719 0.441417 -0.040923 -0.106027 2 H 0.397124 0.469641 -0.023620 -0.051644 0.002196 0.000588 3 H 0.389719 -0.023620 0.470969 -0.046134 -0.002142 0.003066 4 C 0.441417 -0.051644 -0.046134 5.272783 0.405916 0.441159 5 H -0.040923 0.002196 -0.002142 0.405916 0.464234 -0.040913 6 C -0.106027 0.000588 0.003066 0.441159 -0.040913 5.303994 7 H 0.000586 0.001810 -0.000016 -0.051644 0.002196 0.397091 8 H 0.003069 -0.000016 -0.000058 -0.046143 -0.002146 0.389707 9 H 0.000124 -0.000005 0.000000 0.000513 -0.000007 -0.006577 10 C -0.016859 0.000323 0.000124 -0.036272 0.000135 0.096654 11 H 0.000321 0.000002 -0.000005 -0.003737 0.000264 -0.011852 12 C -0.036295 -0.003750 0.000513 -0.038471 0.000025 -0.036269 13 H 0.000129 0.000266 -0.000007 0.000025 0.000003 0.000135 14 C 0.096168 -0.011860 -0.006578 -0.036316 0.000129 -0.016866 15 H -0.011869 0.000525 -0.000247 -0.003753 0.000266 0.000323 16 H -0.006576 -0.000246 -0.000047 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000586 0.003069 0.000124 -0.016859 0.000321 -0.036295 2 H 0.001810 -0.000016 -0.000005 0.000323 0.000002 -0.003750 3 H -0.000016 -0.000058 0.000000 0.000124 -0.000005 0.000513 4 C -0.051644 -0.046143 0.000513 -0.036272 -0.003737 -0.038471 5 H 0.002196 -0.002146 -0.000007 0.000135 0.000264 0.000025 6 C 0.397091 0.389707 -0.006577 0.096654 -0.011852 -0.036269 7 H 0.469731 -0.023640 -0.000245 -0.011837 0.000522 -0.003734 8 H -0.023640 0.471055 -0.000047 -0.006581 -0.000245 0.000513 9 H -0.000245 -0.000047 0.471012 0.389700 -0.023634 -0.046116 10 C -0.011837 -0.006581 0.389700 5.303953 0.397088 0.441157 11 H 0.000522 -0.000245 -0.023634 0.397088 0.469722 -0.051646 12 C -0.003734 0.000513 -0.046116 0.441157 -0.051646 5.272732 13 H 0.000264 -0.000007 -0.002142 -0.040905 0.002195 0.405903 14 C 0.000321 0.000124 0.003066 -0.105997 0.000591 0.441431 15 H 0.000002 -0.000005 -0.000016 0.000590 0.001810 -0.051647 16 H -0.000005 0.000000 -0.000058 0.003064 -0.000016 -0.046121 13 14 15 16 1 C 0.000129 0.096168 -0.011869 -0.006576 2 H 0.000266 -0.011860 0.000525 -0.000246 3 H -0.000007 -0.006578 -0.000247 -0.000047 4 C 0.000025 -0.036316 -0.003753 0.000513 5 H 0.000003 0.000129 0.000266 -0.000007 6 C 0.000135 -0.016866 0.000323 0.000124 7 H 0.000264 0.000321 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 H -0.002142 0.003066 -0.000016 -0.000058 10 C -0.040905 -0.105997 0.000590 0.003064 11 H 0.002195 0.000591 0.001810 -0.000016 12 C 0.405903 0.441431 -0.051647 -0.046121 13 H 0.464205 -0.040907 0.002195 -0.002140 14 C -0.040907 5.304267 0.397129 0.389718 15 H 0.002195 0.397129 0.469628 -0.023617 16 H -0.002140 0.389718 -0.023617 0.470936 Mulliken atomic charges: 1 1 C -0.414406 2 H 0.218668 3 H 0.214465 4 C -0.248213 5 H 0.210774 6 C -0.414338 7 H 0.218599 8 H 0.214422 9 H 0.214435 10 C -0.414336 11 H 0.218621 12 C -0.248225 13 H 0.210788 14 C -0.414420 15 H 0.218687 16 H 0.214480 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018727 4 C -0.037439 6 C 0.018683 10 C 0.018719 12 C -0.037437 14 C 0.018747 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0008 Z= 0.0000 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9745 YY= -35.6217 ZZ= -36.6087 XY= -0.0020 XZ= -1.9065 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2395 YY= 3.1133 ZZ= 2.1263 XY= -0.0020 XZ= -1.9065 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= -0.0106 ZZZ= 0.0003 XYY= -0.0004 XXY= 0.0089 XXZ= 0.0030 XZZ= 0.0017 YZZ= 0.0018 YYZ= 0.0003 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8998 YYYY= -307.7778 ZZZZ= -87.0760 XXXY= -0.0143 XXXZ= -13.5764 YYYX= -0.0056 YYYZ= -0.0021 ZZZX= -2.5943 ZZZY= -0.0004 XXYY= -116.4203 XXZZ= -78.7468 YYZZ= -68.7491 XXYZ= -0.0004 YYXZ= -4.1297 ZZXY= 0.0001 N-N= 2.277251844971D+02 E-N=-9.937238850527D+02 KE= 2.311167884810D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002157894 -0.010998849 -0.000719397 2 1 -0.000020207 0.000012785 0.000014028 3 1 -0.000014893 0.000007854 0.000015710 4 6 -0.000072690 0.000030092 -0.000100061 5 1 0.000009246 -0.000012957 0.000005332 6 6 -0.002424203 -0.011031948 -0.000764127 7 1 0.000014805 -0.000051823 0.000023858 8 1 -0.000023424 -0.000004332 -0.000001045 9 1 0.000019584 0.000000283 -0.000008360 10 6 0.002334987 0.011093420 0.000786762 11 1 0.000024627 0.000013470 -0.000015599 12 6 -0.000114760 0.000005800 0.000038821 13 1 0.000020099 0.000011156 -0.000004288 14 6 0.002441980 0.010955838 0.000778143 15 1 -0.000017831 -0.000021532 -0.000035533 16 1 -0.000019427 -0.000009257 -0.000014244 ------------------------------------------------------------------- Cartesian Forces: Max 0.011093420 RMS 0.003259885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002355149 RMS 0.000463456 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006930 RMS(Int)= 0.00028439 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000020 -0.000274 0.000021 2 1 0 0.000051 -0.000133 1.072983 3 1 0 0.973769 -0.000153 -0.453987 4 6 0 -1.082611 0.514314 -0.686157 5 1 0 -0.976885 0.688235 -1.742737 6 6 0 -2.356444 0.510685 -0.151873 7 1 0 -2.487918 0.540601 0.912522 8 1 0 -3.179351 0.900466 -0.721871 9 1 0 -3.785764 -1.636852 0.154043 10 6 0 -2.812336 -1.636431 -0.300414 11 1 0 -2.813005 -1.637227 -1.373317 12 6 0 -1.729087 -2.150897 0.385321 13 1 0 -1.834593 -2.325121 1.441871 14 6 0 -0.455621 -2.146819 -0.149533 15 1 0 -0.324514 -2.175092 -1.214049 16 1 0 0.368017 -2.536445 0.419840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072962 0.000000 3 H 1.074424 1.811011 0.000000 4 C 1.381175 2.128706 2.132435 0.000000 5 H 2.113177 3.058846 2.437172 1.076006 0.000000 6 C 2.415965 2.704492 3.382684 1.381349 2.113187 7 H 2.704597 2.551105 3.760723 2.128698 3.058663 8 H 3.382396 3.760476 4.258084 2.132300 2.436814 9 H 4.127223 4.225601 5.069679 3.555347 4.110184 10 C 3.267475 3.531744 4.127418 2.786835 3.294427 11 H 3.532500 4.071578 4.226681 2.845273 2.985897 12 C 2.786271 2.844044 3.554654 2.944375 3.626998 13 H 3.293858 2.984555 4.109337 3.627172 4.467405 14 C 2.199453 2.512060 2.596925 2.786164 3.293561 15 H 2.511791 3.172744 2.644540 2.843640 2.983914 16 H 2.596895 2.644782 2.750142 3.554530 4.109022 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074245 1.810752 0.000000 9 H 2.597779 2.645940 2.751899 0.000000 10 C 2.200002 2.513151 2.597724 1.074287 0.000000 11 H 2.512747 3.173905 2.645463 1.810825 1.072903 12 C 2.786785 2.845686 3.555272 2.132523 1.381426 13 H 3.294563 2.986538 4.110301 2.437065 2.113252 14 C 3.267332 3.532764 4.127011 3.382614 2.416064 15 H 3.531339 4.071561 4.225090 3.760536 2.704467 16 H 4.127293 4.226975 5.069485 4.258382 3.382815 11 12 13 14 15 11 H 0.000000 12 C 2.128742 0.000000 13 H 3.058720 1.076003 0.000000 14 C 2.704550 1.381232 2.113272 0.000000 15 H 2.550932 2.128708 3.058882 1.072932 0.000000 16 H 3.760706 2.132530 2.437354 1.074418 1.811014 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 1.070298 -1.207696 0.253869 2 1 0 0.894817 -1.275012 1.310241 3 1 0 1.358174 -2.128983 -0.218090 4 6 0 1.440283 0.000111 -0.304663 5 1 0 1.803694 0.000042 -1.317441 6 6 0 1.070125 1.208269 0.253425 7 1 0 0.895852 1.276092 1.309903 8 1 0 1.357967 2.129101 -0.219034 9 1 0 -1.358859 2.128762 0.218925 10 6 0 -1.070698 1.207919 -0.253415 11 1 0 -0.895988 1.275675 -1.309827 12 6 0 -1.440349 -0.000477 0.304685 13 1 0 -1.803999 -0.000685 1.317375 14 6 0 -1.069746 -1.208146 -0.253876 15 1 0 -0.893954 -1.275255 -1.310180 16 1 0 -1.357176 -2.129620 0.217975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616208 3.6644303 2.3301968 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 227.7244309828 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.615196727 A.U. after 8 cycles Convg = 0.4529D-08 -V/T = 2.0022 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 -0.002116643 -0.011031193 -0.000733890 2 1 -0.000021548 0.000023764 -0.000044434 3 1 -0.000104756 0.000010118 0.000059193 4 6 -0.000108803 0.000028055 -0.000047520 5 1 0.000012476 -0.000015015 0.000007630 6 6 -0.002334565 -0.010971562 -0.000780338 7 1 0.000014007 -0.000062204 0.000013554 8 1 -0.000024152 -0.000008180 -0.000004498 9 1 0.000020088 0.000004176 -0.000004918 10 6 0.002389016 0.011001917 0.000812192 11 1 0.000026924 0.000023520 -0.000005197 12 6 -0.000140107 0.000021162 -0.000017672 13 1 0.000024148 0.000011634 -0.000006112 14 6 0.002490806 0.010968681 0.000798467 15 1 -0.000030713 -0.000029455 0.000021964 16 1 -0.000096176 0.000024580 -0.000068420 ------------------------------------------------------------------- Cartesian Forces: Max 0.011031193 RMS 0.003252501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002333202 RMS 0.000460193 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028402 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000061 -0.000014 0.000007 2 1 0 0.000058 0.000000 1.072903 3 1 0 0.973728 0.000007 -0.453935 4 6 0 -1.082536 0.514298 -0.686154 5 1 0 -0.976821 0.688222 -1.742735 6 6 0 -2.356484 0.510414 -0.151853 7 1 0 -2.487961 0.540481 0.912604 8 1 0 -3.179453 0.900336 -0.721931 9 1 0 -3.785810 -1.636689 0.154093 10 6 0 -2.812258 -1.636167 -0.300431 11 1 0 -2.812984 -1.637102 -1.373400 12 6 0 -1.729012 -2.150913 0.385328 13 1 0 -1.834530 -2.325136 1.441876 14 6 0 -0.455657 -2.147088 -0.149516 15 1 0 -0.324573 -2.175213 -1.213973 16 1 0 0.367920 -2.536575 0.419779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072896 0.000000 3 H 1.074286 1.810875 0.000000 4 C 1.381068 2.128566 2.132286 0.000000 5 H 2.113082 3.058719 2.437065 1.076006 0.000000 6 C 2.415968 2.704411 3.382615 1.381462 2.113289 7 H 2.704666 2.551089 3.760696 2.128833 3.058790 8 H 3.382474 3.760495 4.258089 2.132455 2.436928 9 H 4.127380 4.225607 5.069682 3.555341 4.110181 10 C 3.267475 3.531601 4.127265 2.786615 3.294215 11 H 3.532637 4.071573 4.226669 2.845221 2.985806 12 C 2.786491 2.844094 3.554663 2.944377 3.627001 13 H 3.294071 2.984645 4.109343 3.627175 4.467409 14 C 2.199992 2.512364 2.597274 2.786384 3.293774 15 H 2.512096 3.172812 2.644774 2.843690 2.984004 16 H 2.597243 2.645015 2.750387 3.554539 4.109029 6 7 8 9 10 6 C 0.000000 7 H 1.072967 0.000000 8 H 1.074386 1.810900 0.000000 9 H 2.597427 2.645718 2.751651 0.000000 10 C 2.199458 2.512851 2.597372 1.074428 0.000000 11 H 2.512448 3.173850 2.645241 1.810973 1.072970 12 C 2.786565 2.845633 3.555266 2.132677 1.381539 13 H 3.294351 2.986447 4.110298 2.437179 2.113354 14 C 3.267333 3.532901 4.127167 3.382691 2.416067 15 H 3.531197 4.071557 4.225097 3.760555 2.704386 16 H 4.127140 4.226963 5.069489 4.258387 3.382746 11 12 13 14 15 11 H 0.000000 12 C 2.128878 0.000000 13 H 3.058847 1.076003 0.000000 14 C 2.704620 1.381125 2.113177 0.000000 15 H 2.550916 2.128568 3.058755 1.072867 0.000000 16 H 3.760678 2.132381 2.437247 1.074280 1.810877 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 1.070567 -1.207693 0.253898 2 1 0 0.894959 -1.274960 1.310185 3 1 0 1.358311 -2.128886 -0.218010 4 6 0 1.440284 0.000061 -0.304664 5 1 0 1.803695 0.000003 -1.317443 6 6 0 1.069851 1.208275 0.253399 7 1 0 0.895714 1.276129 1.309964 8 1 0 1.357829 2.129202 -0.219113 9 1 0 -1.358720 2.128864 0.219004 10 6 0 -1.070425 1.207925 -0.253388 11 1 0 -0.895850 1.275713 -1.309888 12 6 0 -1.440350 -0.000528 0.304687 13 1 0 -1.804000 -0.000724 1.317377 14 6 0 -1.070016 -1.208142 -0.253905 15 1 0 -0.894096 -1.275203 -1.310124 16 1 0 -1.357313 -2.129523 0.217895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616116 3.6644310 2.3301965 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 227.7242754818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.615196966 A.U. after 7 cycles Convg = 0.8941D-08 -V/T = 2.0022 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 -0.002214036 -0.010905359 -0.000745531 2 1 -0.000022888 0.000002879 0.000002252 3 1 -0.000015275 0.000003870 0.000012139 4 6 -0.000046824 0.000013690 -0.000041666 5 1 0.000005387 -0.000013618 0.000007232 6 6 -0.002470232 -0.011045254 -0.000787376 7 1 0.000025210 -0.000043994 -0.000033320 8 1 0.000054632 -0.000038741 0.000055468 9 1 0.000111142 -0.000002067 -0.000053956 10 6 0.002296018 0.011125184 0.000804609 11 1 0.000023801 0.000003531 0.000042102 12 6 -0.000077446 0.000008501 -0.000015502 13 1 0.000017114 0.000013300 -0.000006621 14 6 0.002349570 0.010894554 0.000794723 15 1 -0.000017607 -0.000011098 -0.000023913 16 1 -0.000018565 -0.000005379 -0.000010639 ------------------------------------------------------------------- Cartesian Forces: Max 0.011125184 RMS 0.003252175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002343441 RMS 0.000460098 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 -- first step. ITU= 0 Eigenvalues --- -0.02327 0.00454 0.01791 0.01863 0.02072 Eigenvalues --- 0.02534 0.03354 0.03811 0.03859 0.03917 Eigenvalues --- 0.04144 0.04220 0.04427 0.04915 0.04926 Eigenvalues --- 0.05012 0.05097 0.05631 0.05874 0.06215 Eigenvalues --- 0.06549 0.06582 0.06715 0.09481 0.09924 Eigenvalues --- 0.10228 0.10401 0.12326 0.25439 0.25475 Eigenvalues --- 0.25740 0.26719 0.27795 0.28261 0.28824 Eigenvalues --- 0.28837 0.32111 0.32854 0.33118 0.33534 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R20 R5 R19 R25 R10 1 -0.31420 0.30929 -0.23903 -0.23903 0.23526 R7 R9 R6 R23 R21 1 0.23526 0.16246 0.16243 -0.16202 -0.16197 RFO step: Lambda0=3.049814894D-07 Lambda=-4.99010715D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.461 Iteration 1 RMS(Cart)= 0.00853408 RMS(Int)= 0.00010923 Iteration 2 RMS(Cart)= 0.00007573 RMS(Int)= 0.00007488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00040 0.00000 0.00087 0.00088 2.02834 R2 2.03011 0.00056 0.00000 0.00070 0.00065 2.03076 R3 2.60981 0.00070 0.00000 0.00310 0.00298 2.61279 R4 5.26580 -0.00131 0.00000 -0.07075 -0.07070 5.19510 R5 4.15738 -0.00231 0.00000 -0.10285 -0.10285 4.05454 R6 4.74714 -0.00112 0.00000 -0.06025 -0.06027 4.68687 R7 4.90805 -0.00136 0.00000 -0.07440 -0.07435 4.83370 R8 5.37463 -0.00054 0.00000 -0.03488 -0.03488 5.33976 R9 4.74764 -0.00113 0.00000 -0.06032 -0.06033 4.68731 R10 4.90811 -0.00136 0.00000 -0.07441 -0.07437 4.83374 R11 2.03336 -0.00001 0.00000 -0.00125 -0.00125 2.03211 R12 2.61034 0.00067 0.00000 0.00288 0.00275 2.61310 R13 5.26645 -0.00136 0.00000 -0.07022 -0.07018 5.19627 R14 5.37686 -0.00058 0.00000 -0.03499 -0.03499 5.34187 R15 5.26559 -0.00131 0.00000 -0.07075 -0.07070 5.19489 R16 5.37387 -0.00054 0.00000 -0.03482 -0.03481 5.33906 R17 2.02747 0.00040 0.00000 0.00087 0.00089 2.02835 R18 2.03003 0.00061 0.00000 0.00062 0.00058 2.03061 R19 4.90906 -0.00140 0.00000 -0.07312 -0.07310 4.83597 R20 4.15740 -0.00236 0.00000 -0.10098 -0.10098 4.05642 R21 4.74837 -0.00112 0.00000 -0.05808 -0.05808 4.69029 R22 5.26635 -0.00135 0.00000 -0.07018 -0.07013 5.19622 R23 4.74913 -0.00113 0.00000 -0.05817 -0.05817 4.69096 R24 5.37764 -0.00058 0.00000 -0.03505 -0.03505 5.34260 R25 4.90896 -0.00139 0.00000 -0.07310 -0.07308 4.83588 R26 2.03011 0.00058 0.00000 0.00058 0.00054 2.03065 R27 2.02747 0.00040 0.00000 0.00087 0.00088 2.02836 R28 2.61049 0.00062 0.00000 0.00281 0.00269 2.61318 R29 2.03335 -0.00001 0.00000 -0.00125 -0.00125 2.03211 R30 2.60991 0.00066 0.00000 0.00305 0.00293 2.61285 R31 2.02740 0.00041 0.00000 0.00089 0.00090 2.02830 R32 2.03010 0.00057 0.00000 0.00070 0.00065 2.03075 A1 2.00706 -0.00013 0.00000 -0.00711 -0.00748 1.99958 A2 2.09073 -0.00005 0.00000 -0.00157 -0.00183 2.08890 A3 2.07516 0.00062 0.00000 0.02320 0.02320 2.09836 A4 1.40846 0.00025 0.00000 0.01130 0.01125 1.41971 A5 2.09499 -0.00018 0.00000 -0.00811 -0.00825 2.08674 A6 2.24058 0.00053 0.00000 0.01854 0.01862 2.25920 A7 1.48361 0.00009 0.00000 0.00477 0.00475 1.48836 A8 1.51069 0.00016 0.00000 0.00929 0.00927 1.51995 A9 1.44023 -0.00002 0.00000 0.00322 0.00319 1.44342 A10 2.15925 0.00036 0.00000 0.01445 0.01451 2.17376 A11 0.82063 0.00041 0.00000 0.01204 0.01212 0.83275 A12 0.81160 0.00041 0.00000 0.01094 0.01103 0.82262 A13 0.72387 0.00035 0.00000 0.00927 0.00930 0.73316 A14 2.06126 0.00002 0.00000 -0.00016 -0.00018 2.06108 A15 2.12904 -0.00014 0.00000 -0.00486 -0.00501 2.12404 A16 1.70148 0.00001 0.00000 -0.00328 -0.00326 1.69822 A17 1.89131 0.00001 0.00000 -0.00381 -0.00386 1.88745 A18 2.06103 0.00003 0.00000 0.00020 0.00018 2.06121 A19 1.89825 0.00006 0.00000 0.00117 0.00116 1.89941 A20 1.51560 -0.00008 0.00000 -0.00242 -0.00240 1.51320 A21 1.89799 0.00006 0.00000 0.00122 0.00122 1.89921 A22 1.51519 -0.00008 0.00000 -0.00239 -0.00237 1.51282 A23 1.70158 0.00000 0.00000 -0.00299 -0.00297 1.69861 A24 1.89129 0.00003 0.00000 -0.00307 -0.00311 1.88819 A25 0.89672 0.00044 0.00000 0.01266 0.01275 0.90947 A26 1.00177 0.00044 0.00000 0.01224 0.01228 1.01405 A27 1.00161 0.00042 0.00000 0.01198 0.01201 1.01362 A28 0.92988 0.00034 0.00000 0.00960 0.00959 0.93947 A29 2.09053 -0.00009 0.00000 -0.00236 -0.00264 2.08789 A30 2.09465 -0.00019 0.00000 -0.00789 -0.00802 2.08663 A31 2.15934 0.00038 0.00000 0.01385 0.01391 2.17326 A32 1.43995 0.00000 0.00000 0.00304 0.00301 1.44297 A33 2.00690 -0.00009 0.00000 -0.00641 -0.00676 2.00014 A34 1.40887 0.00028 0.00000 0.01210 0.01208 1.42095 A35 2.07579 0.00064 0.00000 0.02336 0.02338 2.09916 A36 1.51171 0.00015 0.00000 0.00895 0.00893 1.52064 A37 1.48371 0.00011 0.00000 0.00520 0.00520 1.48891 A38 2.24112 0.00052 0.00000 0.01828 0.01835 2.25947 A39 0.72367 0.00036 0.00000 0.00915 0.00918 0.73285 A40 0.81153 0.00041 0.00000 0.01078 0.01086 0.82239 A41 0.82056 0.00040 0.00000 0.01159 0.01165 0.83221 A42 0.82049 0.00040 0.00000 0.01161 0.01166 0.83215 A43 0.81144 0.00042 0.00000 0.01081 0.01089 0.82233 A44 2.24111 0.00052 0.00000 0.01830 0.01838 2.25949 A45 1.43990 0.00001 0.00000 0.00307 0.00304 1.44294 A46 0.72360 0.00037 0.00000 0.00916 0.00919 0.73278 A47 1.48381 0.00010 0.00000 0.00520 0.00519 1.48900 A48 2.07527 0.00064 0.00000 0.02340 0.02343 2.09869 A49 1.51174 0.00014 0.00000 0.00895 0.00893 1.52067 A50 1.40846 0.00028 0.00000 0.01214 0.01212 1.42058 A51 2.15924 0.00039 0.00000 0.01390 0.01396 2.17320 A52 2.00696 -0.00010 0.00000 -0.00642 -0.00676 2.00020 A53 2.09484 -0.00020 0.00000 -0.00794 -0.00807 2.08677 A54 2.09048 -0.00009 0.00000 -0.00233 -0.00261 2.08788 A55 0.89667 0.00046 0.00000 0.01268 0.01277 0.90944 A56 1.00152 0.00043 0.00000 0.01199 0.01202 1.01354 A57 1.70158 0.00001 0.00000 -0.00300 -0.00297 1.69861 A58 1.89822 0.00005 0.00000 0.00121 0.00121 1.89942 A59 1.00171 0.00045 0.00000 0.01225 0.01228 1.01399 A60 0.92980 0.00035 0.00000 0.00961 0.00959 0.93940 A61 1.89127 0.00003 0.00000 -0.00308 -0.00312 1.88816 A62 1.51545 -0.00008 0.00000 -0.00240 -0.00238 1.51307 A63 1.89847 0.00005 0.00000 0.00116 0.00116 1.89962 A64 1.70137 0.00002 0.00000 -0.00327 -0.00324 1.69812 A65 1.51585 -0.00008 0.00000 -0.00243 -0.00241 1.51344 A66 1.89116 0.00002 0.00000 -0.00381 -0.00386 1.88731 A67 2.06103 0.00003 0.00000 0.00021 0.00019 2.06121 A68 2.12902 -0.00014 0.00000 -0.00486 -0.00501 2.12401 A69 2.06134 0.00002 0.00000 -0.00017 -0.00019 2.06115 A70 0.72382 0.00035 0.00000 0.00927 0.00930 0.73312 A71 0.82062 0.00041 0.00000 0.01204 0.01212 0.83274 A72 2.07484 0.00061 0.00000 0.02323 0.02322 2.09807 A73 1.48361 0.00009 0.00000 0.00478 0.00476 1.48837 A74 0.81157 0.00042 0.00000 0.01096 0.01104 0.82262 A75 2.15931 0.00037 0.00000 0.01446 0.01453 2.17384 A76 1.40820 0.00025 0.00000 0.01133 0.01128 1.41948 A77 1.51066 0.00015 0.00000 0.00929 0.00927 1.51993 A78 1.44029 -0.00001 0.00000 0.00323 0.00319 1.44348 A79 2.24056 0.00053 0.00000 0.01856 0.01864 2.25920 A80 2.09069 -0.00004 0.00000 -0.00155 -0.00182 2.08887 A81 2.09507 -0.00018 0.00000 -0.00813 -0.00827 2.08680 A82 2.00712 -0.00014 0.00000 -0.00711 -0.00748 1.99963 D1 2.92664 -0.00044 0.00000 -0.02017 -0.02014 2.90650 D2 -0.48867 -0.00081 0.00000 -0.04038 -0.04034 -0.52901 D3 -1.33245 -0.00035 0.00000 -0.02099 -0.02095 -1.35340 D4 -1.67415 -0.00051 0.00000 -0.02533 -0.02530 -1.69946 D5 0.25102 0.00048 0.00000 0.02236 0.02231 0.27333 D6 3.11890 0.00010 0.00000 0.00214 0.00211 3.12101 D7 2.27512 0.00056 0.00000 0.02154 0.02150 2.29661 D8 1.93341 0.00040 0.00000 0.01720 0.01715 1.95056 D9 -2.02386 -0.00008 0.00000 0.00064 0.00063 -2.02323 D10 0.84401 -0.00045 0.00000 -0.01957 -0.01957 0.82445 D11 0.00023 0.00000 0.00000 -0.00018 -0.00018 0.00005 D12 -0.34147 -0.00016 0.00000 -0.00452 -0.00453 -0.34600 D13 -1.62696 0.00012 0.00000 0.00420 0.00422 -1.62274 D14 1.24092 -0.00026 0.00000 -0.01602 -0.01598 1.22494 D15 0.39714 0.00020 0.00000 0.00338 0.00341 0.40054 D16 0.05543 0.00004 0.00000 -0.00096 -0.00094 0.05449 D17 -2.55502 0.00015 0.00000 0.00587 0.00594 -2.54909 D18 -3.00973 0.00011 0.00000 0.00503 0.00510 -3.00463 D19 -2.14163 0.00007 0.00000 0.00181 0.00183 -2.13980 D20 1.99294 0.00002 0.00000 0.00259 0.00262 1.99556 D21 -0.41387 0.00007 0.00000 0.00443 0.00447 -0.40939 D22 -0.86857 0.00003 0.00000 0.00359 0.00363 -0.86493 D23 -0.00047 0.00000 0.00000 0.00036 0.00036 -0.00011 D24 -2.14909 -0.00005 0.00000 0.00115 0.00116 -2.14793 D25 -2.08115 0.00008 0.00000 0.00030 0.00032 -2.08083 D26 -2.53585 0.00004 0.00000 -0.00054 -0.00051 -2.53636 D27 -1.66775 0.00001 0.00000 -0.00376 -0.00379 -1.67154 D28 2.46681 -0.00005 0.00000 -0.00298 -0.00299 2.46382 D29 -3.09621 0.00000 0.00000 -0.00128 -0.00126 -3.09747 D30 2.73227 -0.00004 0.00000 -0.00212 -0.00210 2.73018 D31 -2.68281 -0.00007 0.00000 -0.00534 -0.00537 -2.68818 D32 1.45175 -0.00013 0.00000 -0.00456 -0.00457 1.44718 D33 0.94694 -0.00035 0.00000 -0.01107 -0.01126 0.93567 D34 0.49013 0.00082 0.00000 0.04016 0.04012 0.53025 D35 -3.11918 -0.00011 0.00000 -0.00168 -0.00165 -3.12083 D36 -1.23994 0.00025 0.00000 0.01571 0.01566 -1.22428 D37 -0.84393 0.00045 0.00000 0.01967 0.01966 -0.82427 D38 -2.92514 0.00045 0.00000 0.01989 0.01986 -2.90528 D39 -0.25127 -0.00048 0.00000 -0.02195 -0.02191 -0.27318 D40 1.62797 -0.00012 0.00000 -0.00456 -0.00459 1.62338 D41 2.02398 0.00008 0.00000 -0.00060 -0.00060 2.02338 D42 1.33429 0.00037 0.00000 0.02031 0.02027 1.35456 D43 -2.27502 -0.00056 0.00000 -0.02153 -0.02150 -2.29652 D44 -0.39578 -0.00020 0.00000 -0.00415 -0.00418 -0.39996 D45 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00004 D46 1.67624 0.00052 0.00000 0.02444 0.02442 1.70065 D47 -1.93307 -0.00041 0.00000 -0.01740 -0.01735 -1.95043 D48 -0.05383 -0.00005 0.00000 -0.00001 -0.00004 -0.05387 D49 0.34217 0.00015 0.00000 0.00395 0.00396 0.34613 D50 1.66819 -0.00003 0.00000 0.00356 0.00358 1.67177 D51 2.68301 0.00008 0.00000 0.00528 0.00531 2.68832 D52 2.14040 -0.00007 0.00000 -0.00107 -0.00109 2.13931 D53 -0.00047 0.00000 0.00000 0.00036 0.00036 -0.00011 D54 -2.46615 0.00002 0.00000 0.00221 0.00222 -2.46393 D55 -1.45132 0.00013 0.00000 0.00393 0.00395 -1.44738 D56 -1.99393 -0.00002 0.00000 -0.00242 -0.00245 -1.99639 D57 2.14838 0.00005 0.00000 -0.00099 -0.00100 2.14738 D58 2.08245 -0.00010 0.00000 -0.00119 -0.00121 2.08124 D59 3.09727 0.00001 0.00000 0.00054 0.00052 3.09779 D60 2.55466 -0.00015 0.00000 -0.00582 -0.00588 2.54878 D61 0.41379 -0.00007 0.00000 -0.00438 -0.00443 0.40936 D62 2.53727 -0.00007 0.00000 -0.00045 -0.00048 2.53679 D63 -2.73110 0.00004 0.00000 0.00127 0.00125 -2.72985 D64 3.00948 -0.00011 0.00000 -0.00508 -0.00515 3.00433 D65 0.86861 -0.00004 0.00000 -0.00365 -0.00370 0.86491 D66 2.46680 -0.00005 0.00000 -0.00297 -0.00298 2.46382 D67 1.45178 -0.00012 0.00000 -0.00454 -0.00455 1.44723 D68 -2.14899 -0.00005 0.00000 0.00116 0.00117 -2.14782 D69 1.99288 0.00002 0.00000 0.00262 0.00265 1.99554 D70 -1.66785 0.00000 0.00000 -0.00375 -0.00378 -1.67163 D71 -2.68286 -0.00007 0.00000 -0.00533 -0.00535 -2.68822 D72 -0.00045 0.00001 0.00000 0.00037 0.00037 -0.00008 D73 -2.14176 0.00008 0.00000 0.00184 0.00185 -2.13991 D74 -2.08126 0.00008 0.00000 0.00031 0.00033 -2.08093 D75 -3.09627 0.00000 0.00000 -0.00127 -0.00124 -3.09752 D76 -0.41386 0.00008 0.00000 0.00443 0.00448 -0.40938 D77 -2.55517 0.00015 0.00000 0.00589 0.00596 -2.54921 D78 -2.53597 0.00003 0.00000 -0.00053 -0.00051 -2.53648 D79 2.73220 -0.00004 0.00000 -0.00211 -0.00208 2.73011 D80 -0.86858 0.00004 0.00000 0.00359 0.00364 -0.86494 D81 -3.00989 0.00011 0.00000 0.00505 0.00512 -3.00476 D82 -0.94698 0.00034 0.00000 0.01107 0.01125 -0.93573 D83 -2.01759 -0.00006 0.00000 0.00007 0.00002 -2.01757 D84 0.41379 -0.00007 0.00000 -0.00438 -0.00442 0.40937 D85 0.86860 -0.00004 0.00000 -0.00365 -0.00370 0.86489 D86 2.14851 0.00005 0.00000 -0.00099 -0.00100 2.14751 D87 -0.00045 0.00001 0.00000 0.00037 0.00037 -0.00008 D88 2.55445 -0.00014 0.00000 -0.00578 -0.00584 2.54861 D89 3.00926 -0.00011 0.00000 -0.00505 -0.00512 3.00414 D90 -1.99402 -0.00002 0.00000 -0.00239 -0.00242 -1.99643 D91 2.14021 -0.00007 0.00000 -0.00103 -0.00105 2.13916 D92 3.09720 0.00001 0.00000 0.00055 0.00053 3.09773 D93 -2.73118 0.00004 0.00000 0.00128 0.00126 -2.72993 D94 -1.45127 0.00013 0.00000 0.00394 0.00396 -1.44731 D95 2.68295 0.00008 0.00000 0.00530 0.00533 2.68828 D96 2.08235 -0.00010 0.00000 -0.00118 -0.00120 2.08115 D97 2.53716 -0.00008 0.00000 -0.00045 -0.00048 2.53668 D98 -2.46612 0.00002 0.00000 0.00221 0.00222 -2.46389 D99 1.66811 -0.00003 0.00000 0.00357 0.00359 1.67170 D100 2.01740 0.00008 0.00000 -0.00002 0.00004 2.01744 D101 0.00023 0.00000 0.00000 -0.00018 -0.00018 0.00005 D102 0.34216 0.00015 0.00000 0.00396 0.00396 0.34612 D103 2.02426 0.00008 0.00000 -0.00061 -0.00060 2.02366 D104 -0.84386 0.00045 0.00000 0.01968 0.01967 -0.82419 D105 -0.39564 -0.00021 0.00000 -0.00417 -0.00421 -0.39985 D106 -0.05372 -0.00006 0.00000 -0.00004 -0.00007 -0.05379 D107 1.62838 -0.00013 0.00000 -0.00460 -0.00464 1.62375 D108 -1.23974 0.00024 0.00000 0.01569 0.01564 -1.22410 D109 -2.27503 -0.00057 0.00000 -0.02156 -0.02152 -2.29655 D110 -1.93310 -0.00042 0.00000 -0.01742 -0.01738 -1.95048 D111 -0.25100 -0.00049 0.00000 -0.02199 -0.02195 -0.27295 D112 -3.11912 -0.00012 0.00000 -0.00170 -0.00167 -3.12079 D113 1.33375 0.00038 0.00000 0.02038 0.02035 1.35410 D114 1.67568 0.00053 0.00000 0.02452 0.02449 1.70016 D115 -2.92541 0.00046 0.00000 0.01995 0.01992 -2.90548 D116 0.48966 0.00083 0.00000 0.04024 0.04020 0.52985 D117 0.39708 0.00020 0.00000 0.00339 0.00342 0.40050 D118 0.00022 0.00000 0.00000 -0.00018 -0.00018 0.00004 D119 -1.33217 -0.00036 0.00000 -0.02103 -0.02099 -1.35316 D120 2.27515 0.00056 0.00000 0.02155 0.02151 2.29666 D121 0.05541 0.00004 0.00000 -0.00095 -0.00093 0.05447 D122 -0.34145 -0.00017 0.00000 -0.00452 -0.00454 -0.34599 D123 -1.67384 -0.00052 0.00000 -0.02537 -0.02535 -1.69919 D124 1.93347 0.00040 0.00000 0.01721 0.01716 1.95063 D125 1.24084 -0.00025 0.00000 -0.01602 -0.01598 1.22486 D126 0.84399 -0.00045 0.00000 -0.01959 -0.01959 0.82440 D127 -0.48840 -0.00081 0.00000 -0.04044 -0.04040 -0.52880 D128 3.11891 0.00011 0.00000 0.00214 0.00211 3.12102 D129 -1.62723 0.00012 0.00000 0.00421 0.00424 -1.62300 D130 -2.02409 -0.00009 0.00000 0.00064 0.00063 -2.02346 D131 2.92671 -0.00044 0.00000 -0.02020 -0.02018 2.90653 D132 0.25083 0.00048 0.00000 0.02238 0.02233 0.27316 Item Value Threshold Converged? Maximum Force 0.002355 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.050653 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.041216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006293 -0.026593 0.000669 2 1 0 0.001964 -0.010907 1.073871 3 1 0 0.967376 -0.012979 -0.453877 4 6 0 -1.085933 0.500560 -0.683543 5 1 0 -0.980032 0.675213 -1.739312 6 6 0 -2.361898 0.484406 -0.150850 7 1 0 -2.493241 0.531793 0.913386 8 1 0 -3.179329 0.886462 -0.720781 9 1 0 -3.779767 -1.624151 0.153356 10 6 0 -2.806259 -1.610258 -0.301398 11 1 0 -2.814081 -1.627053 -1.374598 12 6 0 -1.726092 -2.137059 0.382670 13 1 0 -1.831638 -2.312044 1.438419 14 6 0 -0.450369 -2.120272 -0.150242 15 1 0 -0.318233 -2.166117 -1.214422 16 1 0 0.367511 -2.522142 0.419312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073349 0.000000 3 H 1.074630 1.807219 0.000000 4 C 1.382627 2.129230 2.128978 0.000000 5 H 2.113820 3.057626 2.432767 1.075346 0.000000 6 C 2.415151 2.707974 3.379835 1.382791 2.114042 7 H 2.707353 2.558579 3.760593 2.128773 3.057316 8 H 3.379692 3.761206 4.251517 2.128994 2.432887 9 H 4.100562 4.213240 5.049750 3.531506 4.087516 10 C 3.230952 3.512179 4.100594 2.749747 3.259767 11 H 3.512336 4.066575 4.213358 2.826798 2.966004 12 C 2.749127 2.825678 3.530764 2.916101 3.601151 13 H 3.259186 2.964830 4.086681 3.601324 4.443750 14 C 2.145569 2.480418 2.557905 2.749020 3.258899 15 H 2.480184 3.159705 2.620539 2.825307 2.964228 16 H 2.557881 2.620758 2.723637 3.530654 4.086394 6 7 8 9 10 6 C 0.000000 7 H 1.073357 0.000000 8 H 1.074552 1.807487 0.000000 9 H 2.559083 2.623144 2.725403 0.000000 10 C 2.146565 2.482351 2.559039 1.074576 0.000000 11 H 2.481992 3.162028 2.622716 1.807540 1.073360 12 C 2.749722 2.827181 3.531457 2.129141 1.382834 13 H 3.259921 2.966612 4.087647 2.433062 2.114084 14 C 3.230834 3.512560 4.100388 3.379822 2.415197 15 H 3.511841 4.066565 4.212813 3.761218 2.707926 16 H 4.100499 4.213613 5.049601 4.251709 3.379906 11 12 13 14 15 11 H 0.000000 12 C 2.128807 0.000000 13 H 3.057363 1.075344 0.000000 14 C 2.707295 1.382658 2.113887 0.000000 15 H 2.558419 2.129228 3.057654 1.073332 0.000000 16 H 3.760562 2.129038 2.432894 1.074625 1.807231 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 1.042549 -1.207259 0.254075 2 1 0 0.879743 -1.279287 1.312557 3 1 0 1.345264 -2.125536 -0.214922 4 6 0 1.427041 0.000210 -0.298956 5 1 0 1.794913 0.000080 -1.309420 6 6 0 1.042508 1.207892 0.253989 7 1 0 0.881060 1.279292 1.312730 8 1 0 1.345126 2.125981 -0.215265 9 1 0 -1.346071 2.125547 0.215176 10 6 0 -1.043089 1.207498 -0.253974 11 1 0 -0.881254 1.278868 -1.312660 12 6 0 -1.427103 -0.000401 0.298966 13 1 0 -1.795212 -0.000685 1.309342 14 6 0 -1.041977 -1.207699 -0.254076 15 1 0 -0.878884 -1.279549 -1.312509 16 1 0 -1.344255 -2.126162 0.214829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683013 3.7773991 2.3750573 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 228.9812867959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.617173323 A.U. after 11 cycles Convg = 0.5102D-08 -V/T = 2.0020 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 -0.001070376 -0.008073806 -0.000790524 2 1 -0.000378349 -0.000312129 -0.000047426 3 1 0.000190805 -0.000462330 -0.000043489 4 6 0.000015014 0.000828478 0.000276482 5 1 0.000035859 0.000049206 -0.000447287 6 6 -0.001956984 -0.007795504 -0.000931411 7 1 0.000096931 -0.000547459 -0.000019924 8 1 -0.000416824 -0.000342683 -0.000078021 9 1 -0.000221353 0.000476309 0.000031931 10 6 0.001377027 0.007960247 0.000908146 11 1 0.000300471 0.000434256 0.000051356 12 6 -0.000310544 -0.000769996 -0.000324483 13 1 -0.000038242 -0.000044206 0.000446129 14 6 0.002237921 0.007837247 0.000889125 15 1 -0.000215862 0.000425346 -0.000000175 16 1 0.000354507 0.000337026 0.000079572 ------------------------------------------------------------------- Cartesian Forces: Max 0.008073806 RMS 0.002370957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001761768 RMS 0.000362071 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 --- -0.02322 0.00547 0.01776 0.01871 0.02062 Eigenvalues --- 0.02491 0.03324 0.03782 0.03825 0.03951 Eigenvalues --- 0.04164 0.04201 0.04439 0.04930 0.04940 Eigenvalues --- 0.04967 0.05135 0.05664 0.05903 0.06190 Eigenvalues --- 0.06622 0.06643 0.06735 0.09513 0.10017 Eigenvalues --- 0.10234 0.10457 0.12443 0.25204 0.25284 Eigenvalues --- 0.25486 0.26576 0.27520 0.28014 0.28538 Eigenvalues --- 0.28640 0.31963 0.32722 0.32930 0.33401 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R5 R19 R25 R10 1 -0.31379 0.31069 -0.23811 -0.23811 0.23563 R7 R9 R6 R23 R21 1 0.23563 0.16311 0.16308 -0.16147 -0.16143 RFO step: Lambda0=5.246645653D-11 Lambda=-3.02431974D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.555 Iteration 1 RMS(Cart)= 0.00857242 RMS(Int)= 0.00010105 Iteration 2 RMS(Cart)= 0.00007250 RMS(Int)= 0.00006725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 0.00030 0.00000 0.00134 0.00130 2.02964 R2 2.03076 0.00061 0.00000 0.00132 0.00124 2.03200 R3 2.61279 0.00084 0.00000 0.00477 0.00465 2.61744 R4 5.19510 -0.00069 0.00000 -0.06482 -0.06479 5.13030 R5 4.05454 -0.00174 0.00000 -0.10055 -0.10058 3.95396 R6 4.68687 -0.00099 0.00000 -0.06502 -0.06500 4.62187 R7 4.83370 -0.00110 0.00000 -0.07466 -0.07462 4.75907 R8 5.33976 -0.00042 0.00000 -0.03818 -0.03813 5.30163 R9 4.68731 -0.00099 0.00000 -0.06511 -0.06509 4.62222 R10 4.83374 -0.00110 0.00000 -0.07469 -0.07466 4.75908 R11 2.03211 0.00045 0.00000 0.00068 0.00068 2.03279 R12 2.61310 0.00076 0.00000 0.00469 0.00458 2.61767 R13 5.19627 -0.00074 0.00000 -0.06510 -0.06507 5.13120 R14 5.34187 -0.00045 0.00000 -0.03862 -0.03857 5.30330 R15 5.19489 -0.00069 0.00000 -0.06480 -0.06477 5.13013 R16 5.33906 -0.00041 0.00000 -0.03806 -0.03801 5.30105 R17 2.02835 0.00034 0.00000 0.00137 0.00132 2.02967 R18 2.03061 0.00064 0.00000 0.00132 0.00125 2.03186 R19 4.83597 -0.00111 0.00000 -0.07465 -0.07463 4.76134 R20 4.05642 -0.00176 0.00000 -0.10045 -0.10049 3.95593 R21 4.69029 -0.00101 0.00000 -0.06459 -0.06456 4.62573 R22 5.19622 -0.00073 0.00000 -0.06504 -0.06502 5.13121 R23 4.69096 -0.00101 0.00000 -0.06473 -0.06470 4.62627 R24 5.34260 -0.00045 0.00000 -0.03872 -0.03868 5.30392 R25 4.83588 -0.00110 0.00000 -0.07464 -0.07462 4.76126 R26 2.03065 0.00063 0.00000 0.00129 0.00122 2.03188 R27 2.02836 0.00034 0.00000 0.00136 0.00132 2.02967 R28 2.61318 0.00074 0.00000 0.00464 0.00453 2.61771 R29 2.03211 0.00045 0.00000 0.00068 0.00068 2.03279 R30 2.61285 0.00082 0.00000 0.00474 0.00462 2.61747 R31 2.02830 0.00031 0.00000 0.00136 0.00132 2.02962 R32 2.03075 0.00061 0.00000 0.00132 0.00124 2.03199 A1 1.99958 0.00004 0.00000 -0.00570 -0.00599 1.99359 A2 2.08890 -0.00022 0.00000 -0.00501 -0.00520 2.08369 A3 2.09836 0.00042 0.00000 0.02031 0.02037 2.11873 A4 1.41971 0.00015 0.00000 0.00902 0.00898 1.42869 A5 2.08674 -0.00004 0.00000 -0.00560 -0.00575 2.08099 A6 2.25920 0.00033 0.00000 0.01669 0.01676 2.27596 A7 1.48836 0.00004 0.00000 0.00454 0.00451 1.49287 A8 1.51995 -0.00005 0.00000 0.00601 0.00597 1.52593 A9 1.44342 -0.00002 0.00000 0.00395 0.00393 1.44735 A10 2.17376 0.00038 0.00000 0.01624 0.01633 2.19009 A11 0.83275 0.00031 0.00000 0.01157 0.01165 0.84440 A12 0.82262 0.00041 0.00000 0.01175 0.01184 0.83447 A13 0.73316 0.00035 0.00000 0.01044 0.01050 0.74367 A14 2.06108 -0.00001 0.00000 -0.00062 -0.00064 2.06044 A15 2.12404 -0.00009 0.00000 -0.00472 -0.00492 2.11912 A16 1.69822 0.00000 0.00000 -0.00397 -0.00394 1.69428 A17 1.88745 -0.00003 0.00000 -0.00502 -0.00506 1.88239 A18 2.06121 0.00000 0.00000 -0.00048 -0.00050 2.06070 A19 1.89941 0.00006 0.00000 0.00159 0.00159 1.90100 A20 1.51320 -0.00004 0.00000 -0.00209 -0.00208 1.51112 A21 1.89921 0.00006 0.00000 0.00174 0.00174 1.90095 A22 1.51282 -0.00004 0.00000 -0.00191 -0.00190 1.51092 A23 1.69861 0.00000 0.00000 -0.00404 -0.00401 1.69459 A24 1.88819 -0.00003 0.00000 -0.00490 -0.00493 1.88326 A25 0.90947 0.00040 0.00000 0.01269 0.01276 0.92224 A26 1.01405 0.00035 0.00000 0.01184 0.01187 1.02592 A27 1.01362 0.00036 0.00000 0.01182 0.01184 1.02546 A28 0.93947 0.00026 0.00000 0.00885 0.00884 0.94831 A29 2.08789 -0.00018 0.00000 -0.00511 -0.00531 2.08257 A30 2.08663 -0.00006 0.00000 -0.00548 -0.00564 2.08099 A31 2.17326 0.00039 0.00000 0.01607 0.01616 2.18942 A32 1.44297 0.00001 0.00000 0.00404 0.00402 1.44699 A33 2.00014 0.00001 0.00000 -0.00576 -0.00603 1.99411 A34 1.42095 0.00012 0.00000 0.00946 0.00943 1.43038 A35 2.09916 0.00041 0.00000 0.02047 0.02054 2.11971 A36 1.52064 -0.00006 0.00000 0.00574 0.00570 1.52634 A37 1.48891 0.00002 0.00000 0.00483 0.00480 1.49371 A38 2.25947 0.00031 0.00000 0.01670 0.01677 2.27625 A39 0.73285 0.00036 0.00000 0.01038 0.01044 0.74329 A40 0.82239 0.00040 0.00000 0.01176 0.01186 0.83425 A41 0.83221 0.00031 0.00000 0.01151 0.01159 0.84380 A42 0.83215 0.00032 0.00000 0.01153 0.01160 0.84375 A43 0.82233 0.00040 0.00000 0.01179 0.01189 0.83422 A44 2.25949 0.00032 0.00000 0.01673 0.01680 2.27628 A45 1.44294 0.00002 0.00000 0.00407 0.00404 1.44698 A46 0.73278 0.00036 0.00000 0.01040 0.01046 0.74324 A47 1.48900 0.00002 0.00000 0.00483 0.00481 1.49381 A48 2.09869 0.00042 0.00000 0.02056 0.02063 2.11933 A49 1.52067 -0.00006 0.00000 0.00575 0.00571 1.52638 A50 1.42058 0.00013 0.00000 0.00952 0.00949 1.43007 A51 2.17320 0.00040 0.00000 0.01612 0.01621 2.18942 A52 2.00020 0.00000 0.00000 -0.00578 -0.00605 1.99415 A53 2.08677 -0.00006 0.00000 -0.00553 -0.00569 2.08109 A54 2.08788 -0.00017 0.00000 -0.00508 -0.00530 2.08258 A55 0.90944 0.00041 0.00000 0.01270 0.01277 0.92221 A56 1.01354 0.00037 0.00000 0.01182 0.01185 1.02539 A57 1.69861 0.00000 0.00000 -0.00405 -0.00403 1.69458 A58 1.89942 0.00006 0.00000 0.00173 0.00172 1.90115 A59 1.01399 0.00036 0.00000 0.01184 0.01188 1.02587 A60 0.93940 0.00027 0.00000 0.00885 0.00885 0.94824 A61 1.88816 -0.00003 0.00000 -0.00491 -0.00495 1.88321 A62 1.51307 -0.00004 0.00000 -0.00193 -0.00192 1.51115 A63 1.89962 0.00006 0.00000 0.00158 0.00157 1.90119 A64 1.69812 0.00000 0.00000 -0.00395 -0.00392 1.69420 A65 1.51344 -0.00005 0.00000 -0.00211 -0.00209 1.51135 A66 1.88731 -0.00002 0.00000 -0.00500 -0.00504 1.88227 A67 2.06121 0.00000 0.00000 -0.00047 -0.00049 2.06072 A68 2.12401 -0.00009 0.00000 -0.00472 -0.00492 2.11909 A69 2.06115 -0.00001 0.00000 -0.00064 -0.00066 2.06049 A70 0.73312 0.00035 0.00000 0.01045 0.01051 0.74364 A71 0.83274 0.00031 0.00000 0.01157 0.01165 0.84440 A72 2.09807 0.00042 0.00000 0.02036 0.02042 2.11849 A73 1.48837 0.00004 0.00000 0.00456 0.00453 1.49290 A74 0.82262 0.00041 0.00000 0.01176 0.01185 0.83447 A75 2.17384 0.00038 0.00000 0.01624 0.01633 2.19017 A76 1.41948 0.00015 0.00000 0.00906 0.00902 1.42850 A77 1.51993 -0.00005 0.00000 0.00603 0.00599 1.52592 A78 1.44348 -0.00001 0.00000 0.00395 0.00392 1.44741 A79 2.25920 0.00033 0.00000 0.01671 0.01678 2.27598 A80 2.08887 -0.00022 0.00000 -0.00500 -0.00519 2.08368 A81 2.08680 -0.00005 0.00000 -0.00561 -0.00577 2.08103 A82 1.99963 0.00003 0.00000 -0.00572 -0.00601 1.99363 D1 2.90650 -0.00020 0.00000 -0.01585 -0.01580 2.89070 D2 -0.52901 -0.00058 0.00000 -0.03854 -0.03847 -0.56748 D3 -1.35340 -0.00013 0.00000 -0.01679 -0.01673 -1.37013 D4 -1.69946 -0.00027 0.00000 -0.02146 -0.02141 -1.72087 D5 0.27333 0.00029 0.00000 0.02148 0.02145 0.29478 D6 3.12101 -0.00008 0.00000 -0.00122 -0.00122 3.11979 D7 2.29661 0.00036 0.00000 0.02054 0.02052 2.31713 D8 1.95056 0.00023 0.00000 0.01586 0.01583 1.96640 D9 -2.02323 -0.00007 0.00000 0.00082 0.00080 -2.02243 D10 0.82445 -0.00045 0.00000 -0.02188 -0.02187 0.80258 D11 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D12 -0.34600 -0.00014 0.00000 -0.00480 -0.00481 -0.35081 D13 -1.62274 0.00010 0.00000 0.00428 0.00428 -1.61846 D14 1.22494 -0.00028 0.00000 -0.01842 -0.01839 1.20655 D15 0.40054 0.00016 0.00000 0.00334 0.00335 0.40389 D16 0.05449 0.00003 0.00000 -0.00133 -0.00133 0.05316 D17 -2.54909 0.00006 0.00000 0.00336 0.00340 -2.54568 D18 -3.00463 0.00004 0.00000 0.00224 0.00227 -3.00236 D19 -2.13980 -0.00004 0.00000 -0.00199 -0.00200 -2.14180 D20 1.99556 -0.00006 0.00000 -0.00012 -0.00012 1.99544 D21 -0.40939 0.00010 0.00000 0.00559 0.00565 -0.40375 D22 -0.86493 0.00008 0.00000 0.00447 0.00452 -0.86042 D23 -0.00011 0.00001 0.00000 0.00025 0.00024 0.00014 D24 -2.14793 -0.00002 0.00000 0.00211 0.00213 -2.14581 D25 -2.08083 0.00013 0.00000 0.00204 0.00207 -2.07876 D26 -2.53636 0.00011 0.00000 0.00092 0.00094 -2.53543 D27 -1.67154 0.00004 0.00000 -0.00330 -0.00334 -1.67487 D28 2.46382 0.00001 0.00000 -0.00144 -0.00145 2.46237 D29 -3.09747 -0.00001 0.00000 -0.00118 -0.00118 -3.09865 D30 2.73018 -0.00003 0.00000 -0.00230 -0.00231 2.72786 D31 -2.68818 -0.00011 0.00000 -0.00653 -0.00659 -2.69477 D32 1.44718 -0.00013 0.00000 -0.00466 -0.00470 1.44247 D33 0.93567 -0.00037 0.00000 -0.01211 -0.01227 0.92341 D34 0.53025 0.00058 0.00000 0.03837 0.03829 0.56854 D35 -3.12083 0.00008 0.00000 0.00108 0.00108 -3.11976 D36 -1.22428 0.00027 0.00000 0.01785 0.01781 -1.20647 D37 -0.82427 0.00044 0.00000 0.02185 0.02183 -0.80245 D38 -2.90528 0.00020 0.00000 0.01564 0.01560 -2.88969 D39 -0.27318 -0.00029 0.00000 -0.02165 -0.02162 -0.29480 D40 1.62338 -0.00011 0.00000 -0.00487 -0.00488 1.61849 D41 2.02338 0.00006 0.00000 -0.00088 -0.00087 2.02252 D42 1.35456 0.00013 0.00000 0.01639 0.01633 1.37090 D43 -2.29652 -0.00036 0.00000 -0.02090 -0.02088 -2.31740 D44 -0.39996 -0.00018 0.00000 -0.00413 -0.00415 -0.40411 D45 0.00004 -0.00001 0.00000 -0.00013 -0.00013 -0.00009 D46 1.70065 0.00027 0.00000 0.02092 0.02088 1.72153 D47 -1.95043 -0.00023 0.00000 -0.01637 -0.01634 -1.96677 D48 -0.05387 -0.00004 0.00000 0.00041 0.00039 -0.05348 D49 0.34613 0.00013 0.00000 0.00440 0.00441 0.35055 D50 1.67177 -0.00003 0.00000 0.00318 0.00320 1.67497 D51 2.68832 0.00012 0.00000 0.00634 0.00639 2.69472 D52 2.13931 0.00005 0.00000 0.00268 0.00269 2.14200 D53 -0.00011 0.00001 0.00000 0.00025 0.00024 0.00014 D54 -2.46393 -0.00001 0.00000 0.00114 0.00115 -2.46278 D55 -1.44738 0.00014 0.00000 0.00430 0.00434 -1.44304 D56 -1.99639 0.00007 0.00000 0.00064 0.00063 -1.99575 D57 2.14738 0.00002 0.00000 -0.00180 -0.00181 2.14557 D58 2.08124 -0.00013 0.00000 -0.00266 -0.00269 2.07854 D59 3.09779 0.00002 0.00000 0.00050 0.00050 3.09829 D60 2.54878 -0.00005 0.00000 -0.00316 -0.00320 2.54557 D61 0.40936 -0.00009 0.00000 -0.00560 -0.00565 0.40371 D62 2.53679 -0.00011 0.00000 -0.00158 -0.00161 2.53518 D63 -2.72985 0.00004 0.00000 0.00157 0.00158 -2.72827 D64 3.00433 -0.00003 0.00000 -0.00208 -0.00212 3.00221 D65 0.86491 -0.00008 0.00000 -0.00452 -0.00457 0.86034 D66 2.46382 0.00001 0.00000 -0.00142 -0.00143 2.46239 D67 1.44723 -0.00013 0.00000 -0.00465 -0.00469 1.44254 D68 -2.14782 -0.00001 0.00000 0.00212 0.00214 -2.14568 D69 1.99554 -0.00006 0.00000 -0.00010 -0.00009 1.99544 D70 -1.67163 0.00004 0.00000 -0.00328 -0.00331 -1.67494 D71 -2.68822 -0.00010 0.00000 -0.00651 -0.00657 -2.69478 D72 -0.00008 0.00001 0.00000 0.00026 0.00026 0.00017 D73 -2.13991 -0.00004 0.00000 -0.00196 -0.00197 -2.14188 D74 -2.08093 0.00013 0.00000 0.00206 0.00209 -2.07884 D75 -3.09752 -0.00001 0.00000 -0.00117 -0.00117 -3.09868 D76 -0.40938 0.00011 0.00000 0.00560 0.00566 -0.40372 D77 -2.54921 0.00006 0.00000 0.00339 0.00343 -2.54578 D78 -2.53648 0.00011 0.00000 0.00094 0.00096 -2.53552 D79 2.73011 -0.00003 0.00000 -0.00229 -0.00230 2.72782 D80 -0.86494 0.00008 0.00000 0.00448 0.00453 -0.86041 D81 -3.00476 0.00004 0.00000 0.00226 0.00230 -3.00247 D82 -0.93573 0.00037 0.00000 0.01212 0.01227 -0.92346 D83 -2.01757 -0.00014 0.00000 -0.00210 -0.00214 -2.01971 D84 0.40937 -0.00009 0.00000 -0.00559 -0.00564 0.40373 D85 0.86489 -0.00008 0.00000 -0.00451 -0.00456 0.86034 D86 2.14751 0.00002 0.00000 -0.00180 -0.00181 2.14570 D87 -0.00008 0.00001 0.00000 0.00026 0.00026 0.00017 D88 2.54861 -0.00005 0.00000 -0.00312 -0.00316 2.54545 D89 3.00414 -0.00003 0.00000 -0.00204 -0.00208 3.00206 D90 -1.99643 0.00007 0.00000 0.00067 0.00066 -1.99577 D91 2.13916 0.00006 0.00000 0.00273 0.00273 2.14189 D92 3.09773 0.00002 0.00000 0.00051 0.00051 3.09824 D93 -2.72993 0.00004 0.00000 0.00159 0.00160 -2.72833 D94 -1.44731 0.00014 0.00000 0.00430 0.00434 -1.44297 D95 2.68828 0.00012 0.00000 0.00636 0.00641 2.69469 D96 2.08115 -0.00013 0.00000 -0.00264 -0.00268 2.07847 D97 2.53668 -0.00012 0.00000 -0.00157 -0.00159 2.53509 D98 -2.46389 -0.00002 0.00000 0.00114 0.00115 -2.46274 D99 1.67170 -0.00003 0.00000 0.00320 0.00322 1.67492 D100 2.01744 0.00015 0.00000 0.00215 0.00219 2.01963 D101 0.00005 0.00000 0.00000 -0.00012 -0.00012 -0.00007 D102 0.34612 0.00013 0.00000 0.00441 0.00442 0.35054 D103 2.02366 0.00007 0.00000 -0.00090 -0.00089 2.02277 D104 -0.82419 0.00044 0.00000 0.02186 0.02184 -0.80235 D105 -0.39985 -0.00018 0.00000 -0.00415 -0.00417 -0.40403 D106 -0.05379 -0.00005 0.00000 0.00039 0.00037 -0.05341 D107 1.62375 -0.00011 0.00000 -0.00492 -0.00494 1.61881 D108 -1.22410 0.00026 0.00000 0.01783 0.01779 -1.20631 D109 -2.29655 -0.00037 0.00000 -0.02093 -0.02091 -2.31746 D110 -1.95048 -0.00024 0.00000 -0.01639 -0.01637 -1.96685 D111 -0.27295 -0.00030 0.00000 -0.02170 -0.02168 -0.29462 D112 -3.12079 0.00007 0.00000 0.00105 0.00105 -3.11975 D113 1.35410 0.00014 0.00000 0.01650 0.01645 1.37055 D114 1.70016 0.00027 0.00000 0.02104 0.02099 1.72116 D115 -2.90548 0.00021 0.00000 0.01573 0.01568 -2.88980 D116 0.52985 0.00059 0.00000 0.03848 0.03841 0.56826 D117 0.40050 0.00017 0.00000 0.00334 0.00335 0.40385 D118 0.00004 -0.00001 0.00000 -0.00013 -0.00013 -0.00009 D119 -1.35316 -0.00014 0.00000 -0.01684 -0.01678 -1.36994 D120 2.29666 0.00037 0.00000 0.02055 0.02053 2.31719 D121 0.05447 0.00003 0.00000 -0.00134 -0.00134 0.05314 D122 -0.34599 -0.00014 0.00000 -0.00481 -0.00482 -0.35081 D123 -1.69919 -0.00028 0.00000 -0.02152 -0.02147 -1.72066 D124 1.95063 0.00023 0.00000 0.01587 0.01584 1.96648 D125 1.22486 -0.00027 0.00000 -0.01843 -0.01840 1.20646 D126 0.82440 -0.00045 0.00000 -0.02191 -0.02189 0.80252 D127 -0.52880 -0.00058 0.00000 -0.03862 -0.03854 -0.56734 D128 3.12102 -0.00008 0.00000 -0.00122 -0.00122 3.11980 D129 -1.62300 0.00010 0.00000 0.00429 0.00429 -1.61871 D130 -2.02346 -0.00007 0.00000 0.00082 0.00081 -2.02265 D131 2.90653 -0.00021 0.00000 -0.01589 -0.01584 2.89068 D132 0.27316 0.00030 0.00000 0.02150 0.02147 0.29463 Item Value Threshold Converged? Maximum Force 0.001762 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.049416 0.001800 NO RMS Displacement 0.008569 0.001200 NO Predicted change in Energy=-1.377001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011442 -0.052731 0.000113 2 1 0 0.001335 -0.023646 1.073681 3 1 0 0.963150 -0.028167 -0.453548 4 6 0 -1.088746 0.488590 -0.681696 5 1 0 -0.982726 0.664041 -1.737690 6 6 0 -2.367979 0.458490 -0.151159 7 1 0 -2.497531 0.519760 0.913293 8 1 0 -3.182035 0.871059 -0.719653 9 1 0 -3.775657 -1.609041 0.152335 10 6 0 -2.801062 -1.584109 -0.301150 11 1 0 -2.813020 -1.614363 -1.374714 12 6 0 -1.723462 -2.125029 0.380796 13 1 0 -1.829248 -2.300776 1.436762 14 6 0 -0.444311 -2.094324 -0.149625 15 1 0 -0.313553 -2.154300 -1.213976 16 1 0 0.369973 -2.506594 0.418890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074038 0.000000 3 H 1.075287 1.804864 0.000000 4 C 1.385090 2.128852 2.128231 0.000000 5 H 2.115918 3.056974 2.431996 1.075707 0.000000 6 C 2.416091 2.710413 3.380044 1.385212 2.116189 7 H 2.709664 2.562293 3.760956 2.128294 3.056658 8 H 3.379957 3.761700 4.249939 2.128281 2.432327 9 H 4.076099 4.198574 5.032152 3.509295 4.066885 10 C 3.196538 3.489790 4.075963 2.715312 3.228648 11 H 3.489654 4.055319 4.198099 2.806387 2.944971 12 C 2.714840 2.805499 3.508682 2.891844 3.579886 13 H 3.228325 2.944178 4.066388 3.580051 4.425368 14 C 2.092343 2.445973 2.518397 2.714746 3.228067 15 H 2.445787 3.142007 2.593967 2.805194 2.943656 16 H 2.518392 2.594161 2.693624 3.508601 4.066147 6 7 8 9 10 6 C 0.000000 7 H 1.074056 0.000000 8 H 1.075214 1.805123 0.000000 9 H 2.519593 2.597009 2.695115 0.000000 10 C 2.093387 2.448115 2.519550 1.075223 0.000000 11 H 2.447829 3.144677 2.596651 1.805153 1.074057 12 C 2.715318 2.806714 3.509269 2.128366 1.385232 13 H 3.228819 2.945512 4.067025 2.432438 2.116216 14 C 3.196461 3.489834 4.075974 3.380021 2.416103 15 H 3.489544 4.055321 4.198254 3.761685 2.710363 16 H 4.075912 4.198313 5.032055 4.250047 3.380074 11 12 13 14 15 11 H 0.000000 12 C 2.128317 0.000000 13 H 3.056692 1.075705 0.000000 14 C 2.709611 1.385106 2.115962 0.000000 15 H 2.562168 2.128849 3.056991 1.074029 0.000000 16 H 3.760923 2.128266 2.432077 1.075283 1.804874 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 1.015010 -1.207776 0.254452 2 1 0 0.860348 -1.281398 1.314742 3 1 0 1.330767 -2.124700 -0.210080 4 6 0 1.416179 0.000253 -0.291630 5 1 0 1.790272 0.000180 -1.300194 6 6 0 1.014991 1.208315 0.254671 7 1 0 0.861582 1.280895 1.315234 8 1 0 1.330719 2.125239 -0.209713 9 1 0 -1.331571 2.124811 0.209639 10 6 0 -1.015490 1.207952 -0.254654 11 1 0 -0.861772 1.280528 -1.315173 12 6 0 -1.416235 -0.000289 0.291630 13 1 0 -1.790554 -0.000505 1.300106 14 6 0 -1.014504 -1.208151 -0.254446 15 1 0 -0.859604 -1.281640 -1.314702 16 1 0 -1.329897 -2.125236 0.210007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710062 3.8911079 2.4173925 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 230.1600320809 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.618525214 A.U. after 9 cycles Convg = 0.9908D-08 -V/T = 2.0019 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 -0.000827108 -0.004738689 -0.000471372 2 1 -0.000348262 -0.000428231 -0.000240150 3 1 0.000059737 -0.000659960 -0.000035576 4 6 0.000214760 0.001465542 -0.000273867 5 1 0.000018182 0.000085529 -0.000187490 6 6 -0.000852289 -0.004633705 -0.000565966 7 1 0.000034418 -0.000666802 -0.000223308 8 1 -0.000373907 -0.000581195 -0.000066084 9 1 -0.000095221 0.000679565 0.000034626 10 6 0.001095372 0.004610544 0.000586349 11 1 0.000271751 0.000578901 0.000247243 12 6 -0.000451675 -0.001418256 0.000242697 13 1 -0.000039066 -0.000076479 0.000186282 14 6 0.001138494 0.004683260 0.000502430 15 1 -0.000165701 0.000527352 0.000203386 16 1 0.000320515 0.000572624 0.000060799 ------------------------------------------------------------------- Cartesian Forces: Max 0.004738689 RMS 0.001445493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001015771 RMS 0.000226452 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 --- -0.02312 0.00599 0.01761 0.01879 0.02052 Eigenvalues --- 0.02447 0.03288 0.03748 0.03785 0.03980 Eigenvalues --- 0.04179 0.04183 0.04442 0.04924 0.04938 Eigenvalues --- 0.04960 0.05165 0.05708 0.05930 0.06164 Eigenvalues --- 0.06697 0.06713 0.06763 0.09556 0.10111 Eigenvalues --- 0.10250 0.10512 0.12578 0.25006 0.25095 Eigenvalues --- 0.25257 0.26425 0.27265 0.27782 0.28275 Eigenvalues --- 0.28458 0.31818 0.32603 0.32738 0.33264 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R5 R19 R25 R10 1 -0.31419 0.31162 -0.23766 -0.23765 0.23555 R7 R9 R6 R23 R21 1 0.23555 0.16329 0.16326 -0.16129 -0.16125 RFO step: Lambda0=5.833061060D-09 Lambda=-1.33214992D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.775 Iteration 1 RMS(Cart)= 0.00870553 RMS(Int)= 0.00009995 Iteration 2 RMS(Cart)= 0.00007035 RMS(Int)= 0.00006642 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02964 0.00009 0.00000 0.00077 0.00070 2.03034 R2 2.03200 0.00034 0.00000 0.00078 0.00068 2.03268 R3 2.61744 0.00046 0.00000 0.00491 0.00482 2.62226 R4 5.13030 -0.00025 0.00000 -0.05975 -0.05974 5.07056 R5 3.95396 -0.00101 0.00000 -0.09842 -0.09847 3.85549 R6 4.62187 -0.00074 0.00000 -0.06866 -0.06864 4.55323 R7 4.75907 -0.00076 0.00000 -0.07594 -0.07591 4.68316 R8 5.30163 -0.00028 0.00000 -0.03990 -0.03983 5.26179 R9 4.62222 -0.00074 0.00000 -0.06878 -0.06876 4.55346 R10 4.75908 -0.00076 0.00000 -0.07599 -0.07596 4.68312 R11 2.03279 0.00020 0.00000 0.00042 0.00042 2.03321 R12 2.61767 0.00038 0.00000 0.00480 0.00472 2.62239 R13 5.13120 -0.00028 0.00000 -0.06027 -0.06025 5.07094 R14 5.30330 -0.00030 0.00000 -0.04085 -0.04079 5.26251 R15 5.13013 -0.00024 0.00000 -0.05970 -0.05969 5.07044 R16 5.30105 -0.00028 0.00000 -0.03972 -0.03965 5.26140 R17 2.02967 0.00013 0.00000 0.00080 0.00072 2.03040 R18 2.03186 0.00037 0.00000 0.00084 0.00074 2.03260 R19 4.76134 -0.00076 0.00000 -0.07633 -0.07630 4.68504 R20 3.95593 -0.00102 0.00000 -0.09888 -0.09893 3.85699 R21 4.62573 -0.00077 0.00000 -0.06940 -0.06937 4.55636 R22 5.13121 -0.00028 0.00000 -0.06021 -0.06020 5.07101 R23 4.62627 -0.00078 0.00000 -0.06959 -0.06956 4.55671 R24 5.30392 -0.00031 0.00000 -0.04101 -0.04095 5.26297 R25 4.76126 -0.00076 0.00000 -0.07634 -0.07631 4.68495 R26 2.03188 0.00036 0.00000 0.00082 0.00073 2.03260 R27 2.02967 0.00013 0.00000 0.00080 0.00072 2.03040 R28 2.61771 0.00037 0.00000 0.00477 0.00469 2.62240 R29 2.03279 0.00020 0.00000 0.00042 0.00042 2.03321 R30 2.61747 0.00045 0.00000 0.00489 0.00480 2.62227 R31 2.02962 0.00009 0.00000 0.00079 0.00072 2.03034 R32 2.03199 0.00034 0.00000 0.00079 0.00069 2.03268 A1 1.99359 0.00005 0.00000 -0.00512 -0.00533 1.98826 A2 2.08369 -0.00010 0.00000 -0.00583 -0.00598 2.07771 A3 2.11873 0.00017 0.00000 0.01789 0.01797 2.13669 A4 1.42869 0.00002 0.00000 0.00676 0.00670 1.43539 A5 2.08099 -0.00006 0.00000 -0.00485 -0.00501 2.07598 A6 2.27596 0.00008 0.00000 0.01434 0.01440 2.29036 A7 1.49287 -0.00004 0.00000 0.00337 0.00333 1.49620 A8 1.52593 -0.00012 0.00000 0.00318 0.00314 1.52907 A9 1.44735 0.00012 0.00000 0.00582 0.00581 1.45315 A10 2.19009 0.00032 0.00000 0.01811 0.01823 2.20832 A11 0.84440 0.00016 0.00000 0.01127 0.01136 0.85576 A12 0.83447 0.00022 0.00000 0.01177 0.01186 0.84633 A13 0.74367 0.00022 0.00000 0.01109 0.01118 0.75484 A14 2.06044 0.00005 0.00000 -0.00015 -0.00018 2.06027 A15 2.11912 -0.00020 0.00000 -0.00660 -0.00683 2.11229 A16 1.69428 -0.00014 0.00000 -0.00583 -0.00582 1.68846 A17 1.88239 -0.00013 0.00000 -0.00679 -0.00683 1.87556 A18 2.06070 0.00006 0.00000 -0.00019 -0.00022 2.06048 A19 1.90100 0.00008 0.00000 0.00222 0.00222 1.90322 A20 1.51112 0.00003 0.00000 -0.00136 -0.00135 1.50977 A21 1.90095 0.00008 0.00000 0.00243 0.00244 1.90338 A22 1.51092 0.00004 0.00000 -0.00108 -0.00107 1.50985 A23 1.69459 -0.00013 0.00000 -0.00600 -0.00599 1.68861 A24 1.88326 -0.00015 0.00000 -0.00697 -0.00701 1.87625 A25 0.92224 0.00015 0.00000 0.01161 0.01166 0.93389 A26 1.02592 0.00013 0.00000 0.01083 0.01086 1.03678 A27 1.02546 0.00015 0.00000 0.01098 0.01101 1.03647 A28 0.94831 0.00011 0.00000 0.00807 0.00807 0.95637 A29 2.08257 -0.00003 0.00000 -0.00549 -0.00565 2.07692 A30 2.08099 -0.00008 0.00000 -0.00475 -0.00491 2.07608 A31 2.18942 0.00033 0.00000 0.01811 0.01823 2.20765 A32 1.44699 0.00015 0.00000 0.00600 0.00599 1.45298 A33 1.99411 0.00000 0.00000 -0.00548 -0.00567 1.98844 A34 1.43038 -0.00003 0.00000 0.00667 0.00662 1.43700 A35 2.11971 0.00015 0.00000 0.01774 0.01783 2.13754 A36 1.52634 -0.00012 0.00000 0.00292 0.00287 1.52921 A37 1.49371 -0.00007 0.00000 0.00351 0.00346 1.49718 A38 2.27625 0.00007 0.00000 0.01442 0.01448 2.29073 A39 0.74329 0.00022 0.00000 0.01108 0.01118 0.75447 A40 0.83425 0.00021 0.00000 0.01185 0.01194 0.84618 A41 0.84380 0.00018 0.00000 0.01143 0.01151 0.85531 A42 0.84375 0.00018 0.00000 0.01145 0.01154 0.85529 A43 0.83422 0.00021 0.00000 0.01187 0.01197 0.84618 A44 2.27628 0.00007 0.00000 0.01445 0.01451 2.29079 A45 1.44698 0.00015 0.00000 0.00602 0.00601 1.45300 A46 0.74324 0.00022 0.00000 0.01110 0.01120 0.75444 A47 1.49381 -0.00007 0.00000 0.00351 0.00346 1.49727 A48 2.11933 0.00016 0.00000 0.01787 0.01796 2.13728 A49 1.52638 -0.00012 0.00000 0.00293 0.00288 1.52926 A50 1.43007 -0.00003 0.00000 0.00676 0.00672 1.43679 A51 2.18942 0.00034 0.00000 0.01816 0.01827 2.20769 A52 1.99415 0.00000 0.00000 -0.00551 -0.00570 1.98845 A53 2.08109 -0.00008 0.00000 -0.00480 -0.00497 2.07612 A54 2.08258 -0.00003 0.00000 -0.00548 -0.00565 2.07693 A55 0.92221 0.00015 0.00000 0.01162 0.01166 0.93388 A56 1.02539 0.00016 0.00000 0.01100 0.01102 1.03641 A57 1.69458 -0.00013 0.00000 -0.00601 -0.00600 1.68858 A58 1.90115 0.00008 0.00000 0.00241 0.00241 1.90356 A59 1.02587 0.00013 0.00000 0.01084 0.01086 1.03674 A60 0.94824 0.00011 0.00000 0.00807 0.00807 0.95632 A61 1.88321 -0.00014 0.00000 -0.00699 -0.00703 1.87618 A62 1.51115 0.00004 0.00000 -0.00111 -0.00110 1.51005 A63 1.90119 0.00008 0.00000 0.00220 0.00220 1.90339 A64 1.69420 -0.00013 0.00000 -0.00581 -0.00580 1.68840 A65 1.51135 0.00003 0.00000 -0.00139 -0.00138 1.50997 A66 1.88227 -0.00012 0.00000 -0.00677 -0.00680 1.87546 A67 2.06072 0.00006 0.00000 -0.00019 -0.00022 2.06050 A68 2.11909 -0.00020 0.00000 -0.00659 -0.00683 2.11227 A69 2.06049 0.00005 0.00000 -0.00017 -0.00019 2.06030 A70 0.74364 0.00022 0.00000 0.01110 0.01119 0.75483 A71 0.84440 0.00016 0.00000 0.01127 0.01136 0.85575 A72 2.11849 0.00018 0.00000 0.01796 0.01804 2.13653 A73 1.49290 -0.00004 0.00000 0.00340 0.00335 1.49625 A74 0.83447 0.00022 0.00000 0.01178 0.01187 0.84634 A75 2.19017 0.00032 0.00000 0.01810 0.01822 2.20839 A76 1.42850 0.00002 0.00000 0.00681 0.00675 1.43525 A77 1.52592 -0.00012 0.00000 0.00321 0.00317 1.52909 A78 1.44741 0.00012 0.00000 0.00580 0.00579 1.45320 A79 2.27598 0.00009 0.00000 0.01437 0.01443 2.29041 A80 2.08368 -0.00010 0.00000 -0.00582 -0.00597 2.07771 A81 2.08103 -0.00006 0.00000 -0.00487 -0.00503 2.07600 A82 1.99363 0.00005 0.00000 -0.00514 -0.00536 1.98827 D1 2.89070 -0.00008 0.00000 -0.01290 -0.01285 2.87785 D2 -0.56748 -0.00040 0.00000 -0.03776 -0.03766 -0.60513 D3 -1.37013 -0.00005 0.00000 -0.01410 -0.01404 -1.38417 D4 -1.72087 -0.00009 0.00000 -0.01844 -0.01840 -1.73927 D5 0.29478 0.00013 0.00000 0.02036 0.02035 0.31513 D6 3.11979 -0.00020 0.00000 -0.00450 -0.00446 3.11533 D7 2.31713 0.00015 0.00000 0.01916 0.01916 2.33629 D8 1.96640 0.00011 0.00000 0.01482 0.01480 1.98119 D9 -2.02243 -0.00003 0.00000 0.00110 0.00110 -2.02133 D10 0.80258 -0.00036 0.00000 -0.02376 -0.02371 0.77888 D11 -0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00016 D12 -0.35081 -0.00004 0.00000 -0.00444 -0.00445 -0.35526 D13 -1.61846 0.00009 0.00000 0.00488 0.00488 -1.61358 D14 1.20655 -0.00023 0.00000 -0.01998 -0.01992 1.18662 D15 0.40389 0.00012 0.00000 0.00368 0.00369 0.40758 D16 0.05316 0.00008 0.00000 -0.00066 -0.00067 0.05248 D17 -2.54568 0.00000 0.00000 0.00156 0.00158 -2.54410 D18 -3.00236 -0.00001 0.00000 0.00028 0.00030 -3.00206 D19 -2.14180 -0.00005 0.00000 -0.00431 -0.00436 -2.14616 D20 1.99544 -0.00008 0.00000 -0.00205 -0.00207 1.99337 D21 -0.40375 0.00006 0.00000 0.00605 0.00612 -0.39763 D22 -0.86042 0.00005 0.00000 0.00477 0.00483 -0.85559 D23 0.00014 0.00001 0.00000 0.00018 0.00018 0.00032 D24 -2.14581 -0.00002 0.00000 0.00244 0.00247 -2.14334 D25 -2.07876 0.00012 0.00000 0.00333 0.00336 -2.07539 D26 -2.53543 0.00011 0.00000 0.00206 0.00207 -2.53335 D27 -1.67487 0.00007 0.00000 -0.00253 -0.00258 -1.67745 D28 2.46237 0.00004 0.00000 -0.00028 -0.00029 2.46208 D29 -3.09865 -0.00001 0.00000 -0.00101 -0.00103 -3.09968 D30 2.72786 -0.00002 0.00000 -0.00229 -0.00232 2.72554 D31 -2.69477 -0.00006 0.00000 -0.00688 -0.00698 -2.70174 D32 1.44247 -0.00009 0.00000 -0.00462 -0.00469 1.43779 D33 0.92341 -0.00025 0.00000 -0.01272 -0.01284 0.91057 D34 0.56854 0.00040 0.00000 0.03728 0.03718 0.60572 D35 -3.11976 0.00020 0.00000 0.00418 0.00413 -3.11562 D36 -1.20647 0.00023 0.00000 0.01936 0.01929 -1.18717 D37 -0.80245 0.00035 0.00000 0.02369 0.02363 -0.77881 D38 -2.88969 0.00007 0.00000 0.01242 0.01238 -2.87730 D39 -0.29480 -0.00012 0.00000 -0.02068 -0.02066 -0.31546 D40 1.61849 -0.00010 0.00000 -0.00550 -0.00551 1.61299 D41 2.02252 0.00002 0.00000 -0.00117 -0.00116 2.02135 D42 1.37090 0.00004 0.00000 0.01349 0.01345 1.38434 D43 -2.31740 -0.00015 0.00000 -0.01961 -0.01960 -2.33700 D44 -0.40411 -0.00013 0.00000 -0.00443 -0.00444 -0.40855 D45 -0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00019 D46 1.72153 0.00008 0.00000 0.01776 0.01772 1.73925 D47 -1.96677 -0.00011 0.00000 -0.01534 -0.01533 -1.98209 D48 -0.05348 -0.00009 0.00000 -0.00017 -0.00017 -0.05364 D49 0.35055 0.00004 0.00000 0.00416 0.00417 0.35472 D50 1.67497 -0.00005 0.00000 0.00243 0.00246 1.67743 D51 2.69472 0.00007 0.00000 0.00665 0.00675 2.70146 D52 2.14200 0.00007 0.00000 0.00498 0.00502 2.14702 D53 0.00014 0.00001 0.00000 0.00018 0.00018 0.00032 D54 -2.46278 -0.00003 0.00000 0.00023 0.00023 -2.46255 D55 -1.44304 0.00009 0.00000 0.00446 0.00453 -1.43851 D56 -1.99575 0.00009 0.00000 0.00278 0.00280 -1.99295 D57 2.14557 0.00003 0.00000 -0.00201 -0.00204 2.14352 D58 2.07854 -0.00011 0.00000 -0.00381 -0.00384 2.07470 D59 3.09829 0.00002 0.00000 0.00042 0.00045 3.09873 D60 2.54557 0.00001 0.00000 -0.00126 -0.00128 2.54429 D61 0.40371 -0.00005 0.00000 -0.00605 -0.00612 0.39759 D62 2.53518 -0.00010 0.00000 -0.00255 -0.00257 2.53260 D63 -2.72827 0.00003 0.00000 0.00168 0.00172 -2.72655 D64 3.00221 0.00002 0.00000 0.00001 -0.00001 3.00220 D65 0.86034 -0.00004 0.00000 -0.00479 -0.00485 0.85549 D66 2.46239 0.00004 0.00000 -0.00025 -0.00026 2.46213 D67 1.44254 -0.00008 0.00000 -0.00461 -0.00468 1.43786 D68 -2.14568 -0.00002 0.00000 0.00244 0.00247 -2.14322 D69 1.99544 -0.00008 0.00000 -0.00203 -0.00204 1.99341 D70 -1.67494 0.00007 0.00000 -0.00249 -0.00254 -1.67747 D71 -2.69478 -0.00006 0.00000 -0.00686 -0.00695 -2.70174 D72 0.00017 0.00001 0.00000 0.00020 0.00019 0.00037 D73 -2.14188 -0.00005 0.00000 -0.00427 -0.00432 -2.14620 D74 -2.07884 0.00012 0.00000 0.00337 0.00340 -2.07544 D75 -3.09868 -0.00001 0.00000 -0.00099 -0.00102 -3.09970 D76 -0.40372 0.00006 0.00000 0.00606 0.00613 -0.39760 D77 -2.54578 0.00000 0.00000 0.00159 0.00162 -2.54416 D78 -2.53552 0.00011 0.00000 0.00209 0.00211 -2.53341 D79 2.72782 -0.00002 0.00000 -0.00227 -0.00231 2.72551 D80 -0.86041 0.00005 0.00000 0.00478 0.00484 -0.85557 D81 -3.00247 -0.00001 0.00000 0.00032 0.00033 -3.00213 D82 -0.92346 0.00025 0.00000 0.01273 0.01285 -0.91061 D83 -2.01971 -0.00014 0.00000 -0.00379 -0.00381 -2.02352 D84 0.40373 -0.00005 0.00000 -0.00604 -0.00611 0.39761 D85 0.86034 -0.00004 0.00000 -0.00477 -0.00483 0.85550 D86 2.14570 0.00003 0.00000 -0.00202 -0.00205 2.14365 D87 0.00017 0.00001 0.00000 0.00020 0.00019 0.00037 D88 2.54545 0.00001 0.00000 -0.00121 -0.00124 2.54421 D89 3.00206 0.00002 0.00000 0.00006 0.00004 3.00210 D90 -1.99577 0.00009 0.00000 0.00282 0.00283 -1.99294 D91 2.14189 0.00007 0.00000 0.00503 0.00507 2.14696 D92 3.09824 0.00002 0.00000 0.00043 0.00046 3.09871 D93 -2.72833 0.00003 0.00000 0.00170 0.00174 -2.72659 D94 -1.44297 0.00009 0.00000 0.00446 0.00453 -1.43844 D95 2.69469 0.00007 0.00000 0.00667 0.00677 2.70146 D96 2.07847 -0.00011 0.00000 -0.00379 -0.00382 2.07465 D97 2.53509 -0.00010 0.00000 -0.00251 -0.00254 2.53254 D98 -2.46274 -0.00003 0.00000 0.00024 0.00025 -2.46250 D99 1.67492 -0.00005 0.00000 0.00246 0.00248 1.67741 D100 2.01963 0.00014 0.00000 0.00384 0.00386 2.02350 D101 -0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00016 D102 0.35054 0.00004 0.00000 0.00418 0.00419 0.35473 D103 2.02277 0.00002 0.00000 -0.00120 -0.00120 2.02157 D104 -0.80235 0.00035 0.00000 0.02369 0.02364 -0.77872 D105 -0.40403 -0.00013 0.00000 -0.00445 -0.00446 -0.40849 D106 -0.05341 -0.00009 0.00000 -0.00018 -0.00018 -0.05360 D107 1.61881 -0.00010 0.00000 -0.00556 -0.00557 1.61325 D108 -1.20631 0.00023 0.00000 0.01933 0.01927 -1.18705 D109 -2.31746 -0.00016 0.00000 -0.01963 -0.01962 -2.33709 D110 -1.96685 -0.00012 0.00000 -0.01536 -0.01534 -1.98219 D111 -0.29462 -0.00013 0.00000 -0.02074 -0.02073 -0.31535 D112 -3.11975 0.00020 0.00000 0.00415 0.00411 -3.11564 D113 1.37055 0.00005 0.00000 0.01364 0.01360 1.38414 D114 1.72116 0.00009 0.00000 0.01791 0.01788 1.73903 D115 -2.88980 0.00007 0.00000 0.01253 0.01249 -2.87731 D116 0.56826 0.00040 0.00000 0.03743 0.03733 0.60559 D117 0.40385 0.00012 0.00000 0.00368 0.00369 0.40754 D118 -0.00009 0.00000 0.00000 -0.00010 -0.00010 -0.00019 D119 -1.36994 -0.00005 0.00000 -0.01417 -0.01412 -1.38406 D120 2.31719 0.00015 0.00000 0.01917 0.01917 2.33636 D121 0.05314 0.00008 0.00000 -0.00067 -0.00068 0.05246 D122 -0.35081 -0.00005 0.00000 -0.00445 -0.00447 -0.35527 D123 -1.72066 -0.00009 0.00000 -0.01852 -0.01848 -1.73914 D124 1.96648 0.00011 0.00000 0.01482 0.01480 1.98128 D125 1.20646 -0.00023 0.00000 -0.01999 -0.01994 1.18652 D126 0.80252 -0.00036 0.00000 -0.02378 -0.02372 0.77879 D127 -0.56734 -0.00041 0.00000 -0.03785 -0.03774 -0.60508 D128 3.11980 -0.00020 0.00000 -0.00450 -0.00446 3.11534 D129 -1.61871 0.00009 0.00000 0.00490 0.00490 -1.61381 D130 -2.02265 -0.00003 0.00000 0.00112 0.00111 -2.02154 D131 2.89068 -0.00008 0.00000 -0.01295 -0.01291 2.87778 D132 0.29463 0.00013 0.00000 0.02039 0.02038 0.31501 Item Value Threshold Converged? Maximum Force 0.001016 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.048371 0.001800 NO RMS Displacement 0.008705 0.001200 NO Predicted change in Energy=-7.035609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016919 -0.078159 -0.001356 2 1 0 -0.001316 -0.037767 1.072181 3 1 0 0.958647 -0.045219 -0.453245 4 6 0 -1.090969 0.478754 -0.680924 5 1 0 -0.984930 0.655014 -1.737008 6 6 0 -2.373252 0.432893 -0.152358 7 1 0 -2.500789 0.505121 0.912037 8 1 0 -3.185167 0.853724 -0.718595 9 1 0 -3.771150 -1.591986 0.151385 10 6 0 -2.795381 -1.558549 -0.299932 11 1 0 -2.810109 -1.599718 -1.373482 12 6 0 -1.721307 -2.115151 0.380003 13 1 0 -1.827411 -2.291619 1.436044 14 6 0 -0.438942 -2.068866 -0.148163 15 1 0 -0.310277 -2.140377 -1.212440 16 1 0 0.372960 -2.489236 0.418512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074410 0.000000 3 H 1.075648 1.802363 0.000000 4 C 1.387641 2.127796 2.127749 0.000000 5 H 2.118272 3.055976 2.432255 1.075931 0.000000 6 C 2.415839 2.710553 3.379450 1.387708 2.118465 7 H 2.710002 2.562761 3.759597 2.127395 3.055771 8 H 3.379442 3.760126 4.248495 2.127836 2.432632 9 H 4.050833 4.180325 5.012888 3.487703 4.046982 10 C 3.162365 3.464430 4.050482 2.683427 3.200435 11 H 3.464070 4.038598 4.179333 2.784802 2.923568 12 C 2.683227 2.784422 3.487273 2.872496 3.563398 13 H 3.200532 2.923503 4.046956 3.563547 4.411427 14 C 2.040238 2.409589 2.478200 2.683159 3.200321 15 H 2.409466 3.120243 2.564416 2.784212 2.923104 16 H 2.478222 2.564579 2.660114 3.487236 4.046781 6 7 8 9 10 6 C 0.000000 7 H 1.074439 0.000000 8 H 1.075606 1.802458 0.000000 9 H 2.479216 2.567151 2.661153 0.000000 10 C 2.041033 2.411305 2.479168 1.075607 0.000000 11 H 2.411119 3.122439 2.566890 1.802465 1.074440 12 C 2.683462 2.785045 3.487695 2.127868 1.387714 13 H 3.200614 2.924001 4.047117 2.432685 2.118483 14 C 3.162337 3.464195 4.050763 3.379461 2.415836 15 H 3.464297 4.038614 4.180133 3.760105 2.710523 16 H 4.050483 4.179495 5.012849 4.248537 3.379456 11 12 13 14 15 11 H 0.000000 12 C 2.127408 0.000000 13 H 3.055791 1.075928 0.000000 14 C 2.709970 1.387647 2.118296 0.000000 15 H 2.562694 2.127796 3.055983 1.074409 0.000000 16 H 3.759576 2.127764 2.432295 1.075646 1.802365 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 0.987825 1.207788 -0.255178 2 1 0 0.837474 1.281759 -1.316442 3 1 0 1.314554 2.124031 0.203914 4 6 0 1.408047 -0.000187 0.283114 5 1 0 1.789734 -0.000236 1.289067 6 6 0 0.987861 -1.208051 -0.255626 7 1 0 0.838266 -1.281002 -1.317096 8 1 0 1.314788 -2.124463 0.202889 9 1 0 -1.315255 -2.124228 -0.202833 10 6 0 -0.988108 -1.207856 0.255608 11 1 0 -0.838307 -1.280809 1.317050 12 6 0 -1.408091 0.000098 -0.283103 13 1 0 -1.789984 0.000127 -1.288976 14 6 0 -0.987553 1.207979 0.255166 15 1 0 -0.837043 1.281885 1.316410 16 1 0 -1.314118 2.124308 -0.203866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5781815 4.0033965 2.4587908 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 231.3586270606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.619203681 A.U. after 12 cycles Convg = 0.4133D-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 -0.000520682 -0.001280769 0.000028500 2 1 -0.000159945 -0.000274231 -0.000203742 3 1 0.000133737 -0.000642613 -0.000071715 4 6 0.000350459 0.001721026 -0.000805353 5 1 0.000031524 0.000195463 -0.000006960 6 6 0.000122808 -0.001341577 0.000007033 7 1 -0.000031299 -0.000432452 -0.000207786 8 1 -0.000404606 -0.000549795 -0.000124884 9 1 -0.000151077 0.000669613 0.000090310 10 6 0.000672222 0.001183281 0.000043044 11 1 0.000121500 0.000399858 0.000216476 12 6 -0.000493440 -0.001691494 0.000789411 13 1 -0.000051658 -0.000186371 0.000006353 14 6 0.000059761 0.001385983 -0.000056130 15 1 -0.000056174 0.000313804 0.000189959 16 1 0.000376869 0.000530275 0.000105483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721026 RMS 0.000605713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000379390 RMS 0.000122707 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 --- -0.02298 0.00670 0.01746 0.01887 0.02043 Eigenvalues --- 0.02406 0.03251 0.03711 0.03744 0.04005 Eigenvalues --- 0.04166 0.04188 0.04436 0.04887 0.04947 Eigenvalues --- 0.04973 0.05183 0.05761 0.05960 0.06137 Eigenvalues --- 0.06776 0.06792 0.06799 0.09605 0.10206 Eigenvalues --- 0.10268 0.10566 0.12732 0.24837 0.24916 Eigenvalues --- 0.25057 0.26270 0.27027 0.27571 0.28038 Eigenvalues --- 0.28279 0.31661 0.32486 0.32540 0.33125 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R5 R19 R25 R10 1 -0.31465 0.31257 -0.23711 -0.23710 0.23538 R7 R9 R6 R23 R21 1 0.23537 0.16342 0.16339 -0.16106 -0.16104 RFO step: Lambda0=6.071042386D-09 Lambda=-1.62665105D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00394905 RMS(Int)= 0.00002311 Iteration 2 RMS(Cart)= 0.00001432 RMS(Int)= 0.00001599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03034 -0.00003 0.00000 0.00001 0.00000 2.03034 R2 2.03268 0.00022 0.00000 0.00039 0.00036 2.03304 R3 2.62226 0.00021 0.00000 0.00281 0.00281 2.62507 R4 5.07056 0.00018 0.00000 -0.02082 -0.02082 5.04974 R5 3.85549 -0.00027 0.00000 -0.04063 -0.04065 3.81484 R6 4.55323 -0.00034 0.00000 -0.03165 -0.03165 4.52158 R7 4.68316 -0.00030 0.00000 -0.03388 -0.03387 4.64929 R8 5.26179 -0.00004 0.00000 -0.01667 -0.01664 5.24515 R9 4.55346 -0.00034 0.00000 -0.03173 -0.03173 4.52174 R10 4.68312 -0.00030 0.00000 -0.03390 -0.03390 4.64922 R11 2.03321 0.00004 0.00000 0.00011 0.00011 2.03333 R12 2.62239 0.00016 0.00000 0.00274 0.00273 2.62512 R13 5.07094 0.00016 0.00000 -0.02120 -0.02120 5.04974 R14 5.26251 -0.00005 0.00000 -0.01762 -0.01760 5.24491 R15 5.07044 0.00018 0.00000 -0.02078 -0.02078 5.04965 R16 5.26140 -0.00004 0.00000 -0.01654 -0.01652 5.24488 R17 2.03040 0.00000 0.00000 0.00000 -0.00001 2.03038 R18 2.03260 0.00023 0.00000 0.00043 0.00040 2.03300 R19 4.68504 -0.00030 0.00000 -0.03438 -0.03438 4.65066 R20 3.85699 -0.00027 0.00000 -0.04121 -0.04122 3.81577 R21 4.55636 -0.00038 0.00000 -0.03295 -0.03294 4.52341 R22 5.07101 0.00016 0.00000 -0.02118 -0.02118 5.04983 R23 4.55671 -0.00038 0.00000 -0.03307 -0.03307 4.52363 R24 5.26297 -0.00005 0.00000 -0.01775 -0.01773 5.24524 R25 4.68495 -0.00030 0.00000 -0.03439 -0.03438 4.65056 R26 2.03260 0.00023 0.00000 0.00043 0.00040 2.03300 R27 2.03040 -0.00001 0.00000 0.00000 -0.00001 2.03038 R28 2.62240 0.00016 0.00000 0.00273 0.00273 2.62512 R29 2.03321 0.00004 0.00000 0.00011 0.00011 2.03332 R30 2.62227 0.00020 0.00000 0.00281 0.00280 2.62507 R31 2.03034 -0.00003 0.00000 0.00002 0.00000 2.03034 R32 2.03268 0.00022 0.00000 0.00039 0.00036 2.03304 A1 1.98826 0.00005 0.00000 -0.00195 -0.00197 1.98629 A2 2.07771 0.00002 0.00000 -0.00271 -0.00273 2.07498 A3 2.13669 -0.00001 0.00000 0.00604 0.00606 2.14275 A4 1.43539 -0.00008 0.00000 0.00134 0.00132 1.43671 A5 2.07598 -0.00006 0.00000 -0.00134 -0.00137 2.07461 A6 2.29036 -0.00010 0.00000 0.00393 0.00393 2.29429 A7 1.49620 -0.00010 0.00000 0.00024 0.00022 1.49642 A8 1.52907 -0.00017 0.00000 -0.00128 -0.00129 1.52778 A9 1.45315 0.00018 0.00000 0.00439 0.00439 1.45754 A10 2.20832 0.00023 0.00000 0.00970 0.00973 2.21805 A11 0.85576 0.00005 0.00000 0.00458 0.00460 0.86035 A12 0.84633 0.00007 0.00000 0.00511 0.00512 0.85145 A13 0.75484 0.00010 0.00000 0.00521 0.00524 0.76008 A14 2.06027 0.00009 0.00000 0.00043 0.00043 2.06069 A15 2.11229 -0.00025 0.00000 -0.00459 -0.00466 2.10763 A16 1.68846 -0.00019 0.00000 -0.00439 -0.00440 1.68406 A17 1.87556 -0.00016 0.00000 -0.00468 -0.00469 1.87087 A18 2.06048 0.00009 0.00000 0.00030 0.00029 2.06077 A19 1.90322 0.00008 0.00000 0.00178 0.00179 1.90501 A20 1.50977 0.00009 0.00000 0.00039 0.00039 1.51016 A21 1.90338 0.00008 0.00000 0.00190 0.00191 1.90529 A22 1.50985 0.00009 0.00000 0.00058 0.00058 1.51043 A23 1.68861 -0.00019 0.00000 -0.00452 -0.00453 1.68408 A24 1.87625 -0.00018 0.00000 -0.00497 -0.00498 1.87127 A25 0.93389 -0.00003 0.00000 0.00393 0.00393 0.93782 A26 1.03678 -0.00003 0.00000 0.00374 0.00373 1.04051 A27 1.03647 -0.00001 0.00000 0.00392 0.00392 1.04039 A28 0.95637 0.00000 0.00000 0.00286 0.00286 0.95923 A29 2.07692 0.00009 0.00000 -0.00230 -0.00232 2.07460 A30 2.07608 -0.00007 0.00000 -0.00131 -0.00134 2.07474 A31 2.20765 0.00024 0.00000 0.00983 0.00986 2.21751 A32 1.45298 0.00020 0.00000 0.00453 0.00453 1.45751 A33 1.98844 0.00001 0.00000 -0.00219 -0.00221 1.98623 A34 1.43700 -0.00013 0.00000 0.00085 0.00083 1.43783 A35 2.13754 -0.00004 0.00000 0.00569 0.00571 2.14324 A36 1.52921 -0.00017 0.00000 -0.00141 -0.00143 1.52779 A37 1.49718 -0.00013 0.00000 0.00014 0.00013 1.49731 A38 2.29073 -0.00011 0.00000 0.00396 0.00396 2.29469 A39 0.75447 0.00010 0.00000 0.00530 0.00533 0.75979 A40 0.84618 0.00006 0.00000 0.00518 0.00519 0.85138 A41 0.85531 0.00006 0.00000 0.00480 0.00482 0.86013 A42 0.85529 0.00006 0.00000 0.00482 0.00483 0.86012 A43 0.84618 0.00006 0.00000 0.00519 0.00521 0.85139 A44 2.29079 -0.00011 0.00000 0.00397 0.00397 2.29476 A45 1.45300 0.00020 0.00000 0.00453 0.00454 1.45754 A46 0.75444 0.00010 0.00000 0.00531 0.00534 0.75979 A47 1.49727 -0.00013 0.00000 0.00013 0.00012 1.49739 A48 2.13728 -0.00004 0.00000 0.00578 0.00580 2.14308 A49 1.52926 -0.00017 0.00000 -0.00141 -0.00142 1.52783 A50 1.43679 -0.00012 0.00000 0.00092 0.00090 1.43769 A51 2.20769 0.00024 0.00000 0.00984 0.00988 2.21757 A52 1.98845 0.00001 0.00000 -0.00221 -0.00223 1.98622 A53 2.07612 -0.00007 0.00000 -0.00134 -0.00137 2.07475 A54 2.07693 0.00008 0.00000 -0.00230 -0.00232 2.07461 A55 0.93388 -0.00003 0.00000 0.00393 0.00393 0.93780 A56 1.03641 -0.00001 0.00000 0.00393 0.00393 1.04034 A57 1.68858 -0.00019 0.00000 -0.00453 -0.00453 1.68405 A58 1.90356 0.00008 0.00000 0.00188 0.00188 1.90544 A59 1.03674 -0.00003 0.00000 0.00374 0.00374 1.04047 A60 0.95632 0.00000 0.00000 0.00287 0.00286 0.95918 A61 1.87618 -0.00018 0.00000 -0.00497 -0.00498 1.87121 A62 1.51005 0.00009 0.00000 0.00055 0.00055 1.51060 A63 1.90339 0.00008 0.00000 0.00176 0.00176 1.90516 A64 1.68840 -0.00019 0.00000 -0.00438 -0.00438 1.68402 A65 1.50997 0.00008 0.00000 0.00036 0.00036 1.51033 A66 1.87546 -0.00016 0.00000 -0.00466 -0.00467 1.87079 A67 2.06050 0.00009 0.00000 0.00030 0.00029 2.06079 A68 2.11227 -0.00025 0.00000 -0.00459 -0.00465 2.10762 A69 2.06030 0.00009 0.00000 0.00042 0.00042 2.06072 A70 0.75483 0.00010 0.00000 0.00522 0.00525 0.76008 A71 0.85575 0.00005 0.00000 0.00458 0.00460 0.86035 A72 2.13653 -0.00001 0.00000 0.00609 0.00611 2.14264 A73 1.49625 -0.00010 0.00000 0.00025 0.00023 1.49648 A74 0.84634 0.00007 0.00000 0.00511 0.00513 0.85146 A75 2.20839 0.00023 0.00000 0.00969 0.00972 2.21811 A76 1.43525 -0.00008 0.00000 0.00138 0.00136 1.43661 A77 1.52909 -0.00017 0.00000 -0.00126 -0.00127 1.52782 A78 1.45320 0.00018 0.00000 0.00437 0.00438 1.45758 A79 2.29041 -0.00010 0.00000 0.00394 0.00394 2.29435 A80 2.07771 0.00002 0.00000 -0.00271 -0.00273 2.07498 A81 2.07600 -0.00006 0.00000 -0.00136 -0.00139 2.07461 A82 1.98827 0.00005 0.00000 -0.00197 -0.00199 1.98628 D1 2.87785 0.00000 0.00000 -0.00419 -0.00419 2.87366 D2 -0.60513 -0.00020 0.00000 -0.01681 -0.01678 -0.62191 D3 -1.38417 0.00001 0.00000 -0.00474 -0.00473 -1.38890 D4 -1.73927 0.00004 0.00000 -0.00622 -0.00621 -1.74548 D5 0.31513 -0.00004 0.00000 0.00762 0.00762 0.32275 D6 3.11533 -0.00024 0.00000 -0.00500 -0.00497 3.11036 D7 2.33629 -0.00003 0.00000 0.00708 0.00708 2.34337 D8 1.98119 0.00001 0.00000 0.00560 0.00560 1.98679 D9 -2.02133 -0.00001 0.00000 0.00053 0.00053 -2.02080 D10 0.77888 -0.00022 0.00000 -0.01209 -0.01206 0.76681 D11 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D12 -0.35526 0.00003 0.00000 -0.00150 -0.00150 -0.35676 D13 -1.61358 0.00008 0.00000 0.00248 0.00248 -1.61110 D14 1.18662 -0.00012 0.00000 -0.01014 -0.01012 1.17651 D15 0.40758 0.00009 0.00000 0.00193 0.00193 0.40951 D16 0.05248 0.00012 0.00000 0.00046 0.00045 0.05293 D17 -2.54410 -0.00004 0.00000 -0.00104 -0.00104 -2.54513 D18 -3.00206 -0.00004 0.00000 -0.00163 -0.00163 -3.00369 D19 -2.14616 -0.00005 0.00000 -0.00402 -0.00404 -2.15020 D20 1.99337 -0.00009 0.00000 -0.00283 -0.00284 1.99054 D21 -0.39763 0.00001 0.00000 0.00301 0.00303 -0.39459 D22 -0.85559 0.00001 0.00000 0.00243 0.00244 -0.85314 D23 0.00032 0.00000 0.00000 0.00003 0.00003 0.00035 D24 -2.14334 -0.00004 0.00000 0.00122 0.00123 -2.14211 D25 -2.07539 0.00009 0.00000 0.00226 0.00227 -2.07313 D26 -2.53335 0.00009 0.00000 0.00167 0.00167 -2.53168 D27 -1.67745 0.00009 0.00000 -0.00072 -0.00074 -1.67819 D28 2.46208 0.00005 0.00000 0.00047 0.00046 2.46254 D29 -3.09968 0.00000 0.00000 -0.00037 -0.00038 -3.10007 D30 2.72554 0.00000 0.00000 -0.00096 -0.00097 2.72457 D31 -2.70174 -0.00001 0.00000 -0.00335 -0.00339 -2.70513 D32 1.43779 -0.00004 0.00000 -0.00216 -0.00218 1.43560 D33 0.91057 -0.00012 0.00000 -0.00580 -0.00582 0.90475 D34 0.60572 0.00019 0.00000 0.01629 0.01626 0.62198 D35 -3.11562 0.00024 0.00000 0.00480 0.00477 -3.11085 D36 -1.18717 0.00012 0.00000 0.00987 0.00985 -1.17733 D37 -0.77881 0.00021 0.00000 0.01204 0.01201 -0.76680 D38 -2.87730 -0.00001 0.00000 0.00370 0.00369 -2.87361 D39 -0.31546 0.00004 0.00000 -0.00779 -0.00780 -0.32326 D40 1.61299 -0.00008 0.00000 -0.00272 -0.00272 1.61026 D41 2.02135 0.00001 0.00000 -0.00056 -0.00056 2.02079 D42 1.38434 -0.00002 0.00000 0.00423 0.00423 1.38858 D43 -2.33700 0.00003 0.00000 -0.00725 -0.00726 -2.34426 D44 -0.40855 -0.00009 0.00000 -0.00218 -0.00218 -0.41074 D45 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D46 1.73925 -0.00005 0.00000 0.00571 0.00571 1.74496 D47 -1.98209 0.00000 0.00000 -0.00578 -0.00578 -1.98788 D48 -0.05364 -0.00012 0.00000 -0.00071 -0.00071 -0.05435 D49 0.35472 -0.00003 0.00000 0.00145 0.00146 0.35617 D50 1.67743 -0.00007 0.00000 0.00064 0.00065 1.67808 D51 2.70146 0.00002 0.00000 0.00325 0.00329 2.70475 D52 2.14702 0.00005 0.00000 0.00425 0.00426 2.15129 D53 0.00032 0.00000 0.00000 0.00003 0.00003 0.00035 D54 -2.46255 -0.00003 0.00000 -0.00037 -0.00037 -2.46291 D55 -1.43851 0.00005 0.00000 0.00225 0.00227 -1.43624 D56 -1.99295 0.00009 0.00000 0.00324 0.00325 -1.98971 D57 2.14352 0.00004 0.00000 -0.00098 -0.00099 2.14254 D58 2.07470 -0.00007 0.00000 -0.00240 -0.00241 2.07229 D59 3.09873 0.00001 0.00000 0.00021 0.00022 3.09896 D60 2.54429 0.00005 0.00000 0.00120 0.00120 2.54550 D61 0.39759 0.00000 0.00000 -0.00301 -0.00303 0.39455 D62 2.53260 -0.00008 0.00000 -0.00181 -0.00182 2.53079 D63 -2.72655 0.00001 0.00000 0.00080 0.00082 -2.72573 D64 3.00220 0.00004 0.00000 0.00179 0.00179 3.00399 D65 0.85549 0.00000 0.00000 -0.00242 -0.00244 0.85305 D66 2.46213 0.00005 0.00000 0.00048 0.00048 2.46261 D67 1.43786 -0.00004 0.00000 -0.00216 -0.00218 1.43568 D68 -2.14322 -0.00004 0.00000 0.00121 0.00122 -2.14199 D69 1.99341 -0.00009 0.00000 -0.00281 -0.00282 1.99059 D70 -1.67747 0.00009 0.00000 -0.00070 -0.00071 -1.67818 D71 -2.70174 0.00000 0.00000 -0.00334 -0.00337 -2.70511 D72 0.00037 0.00000 0.00000 0.00004 0.00003 0.00040 D73 -2.14620 -0.00005 0.00000 -0.00399 -0.00401 -2.15021 D74 -2.07544 0.00009 0.00000 0.00229 0.00229 -2.07314 D75 -3.09970 0.00000 0.00000 -0.00036 -0.00037 -3.10007 D76 -0.39760 0.00001 0.00000 0.00302 0.00304 -0.39456 D77 -2.54416 -0.00004 0.00000 -0.00101 -0.00101 -2.54517 D78 -2.53341 0.00009 0.00000 0.00170 0.00170 -2.53171 D79 2.72551 0.00000 0.00000 -0.00094 -0.00096 2.72455 D80 -0.85557 0.00001 0.00000 0.00243 0.00245 -0.85312 D81 -3.00213 -0.00004 0.00000 -0.00159 -0.00159 -3.00373 D82 -0.91061 0.00012 0.00000 0.00581 0.00583 -0.90478 D83 -2.02352 -0.00012 0.00000 -0.00287 -0.00287 -2.02639 D84 0.39761 0.00000 0.00000 -0.00301 -0.00303 0.39459 D85 0.85550 0.00000 0.00000 -0.00241 -0.00243 0.85307 D86 2.14365 0.00004 0.00000 -0.00098 -0.00100 2.14265 D87 0.00037 0.00000 0.00000 0.00004 0.00003 0.00040 D88 2.54421 0.00005 0.00000 0.00124 0.00124 2.54545 D89 3.00210 0.00004 0.00000 0.00184 0.00184 3.00394 D90 -1.99294 0.00009 0.00000 0.00326 0.00327 -1.98967 D91 2.14696 0.00005 0.00000 0.00428 0.00430 2.15126 D92 3.09871 0.00001 0.00000 0.00022 0.00024 3.09894 D93 -2.72659 0.00001 0.00000 0.00082 0.00084 -2.72575 D94 -1.43844 0.00005 0.00000 0.00225 0.00227 -1.43618 D95 2.70146 0.00002 0.00000 0.00327 0.00330 2.70476 D96 2.07465 -0.00007 0.00000 -0.00238 -0.00239 2.07227 D97 2.53254 -0.00008 0.00000 -0.00178 -0.00179 2.53076 D98 -2.46250 -0.00003 0.00000 -0.00036 -0.00036 -2.46285 D99 1.67741 -0.00007 0.00000 0.00066 0.00067 1.67808 D100 2.02350 0.00012 0.00000 0.00289 0.00289 2.02639 D101 -0.00016 0.00000 0.00000 -0.00002 -0.00002 -0.00018 D102 0.35473 -0.00003 0.00000 0.00146 0.00147 0.35619 D103 2.02157 0.00001 0.00000 -0.00059 -0.00059 2.02099 D104 -0.77872 0.00021 0.00000 0.01203 0.01200 -0.76671 D105 -0.40849 -0.00009 0.00000 -0.00220 -0.00220 -0.41069 D106 -0.05360 -0.00012 0.00000 -0.00072 -0.00072 -0.05431 D107 1.61325 -0.00008 0.00000 -0.00277 -0.00277 1.61048 D108 -1.18705 0.00012 0.00000 0.00985 0.00982 -1.17722 D109 -2.33709 0.00003 0.00000 -0.00726 -0.00726 -2.34434 D110 -1.98219 0.00000 0.00000 -0.00578 -0.00578 -1.98797 D111 -0.31535 0.00004 0.00000 -0.00783 -0.00783 -0.32318 D112 -3.11564 0.00024 0.00000 0.00479 0.00476 -3.11088 D113 1.38414 -0.00002 0.00000 0.00433 0.00433 1.38847 D114 1.73903 -0.00005 0.00000 0.00581 0.00581 1.74484 D115 -2.87731 -0.00001 0.00000 0.00376 0.00376 -2.87355 D116 0.60559 0.00019 0.00000 0.01638 0.01635 0.62193 D117 0.40754 0.00009 0.00000 0.00194 0.00193 0.40947 D118 -0.00019 0.00000 0.00000 -0.00002 -0.00002 -0.00021 D119 -1.38406 0.00001 0.00000 -0.00479 -0.00478 -1.38884 D120 2.33636 -0.00003 0.00000 0.00707 0.00708 2.34343 D121 0.05246 0.00012 0.00000 0.00045 0.00045 0.05290 D122 -0.35527 0.00003 0.00000 -0.00150 -0.00151 -0.35678 D123 -1.73914 0.00004 0.00000 -0.00627 -0.00627 -1.74541 D124 1.98128 0.00001 0.00000 0.00559 0.00559 1.98687 D125 1.18652 -0.00012 0.00000 -0.01014 -0.01011 1.17641 D126 0.77879 -0.00022 0.00000 -0.01210 -0.01207 0.76673 D127 -0.60508 -0.00020 0.00000 -0.01686 -0.01683 -0.62191 D128 3.11534 -0.00024 0.00000 -0.00500 -0.00497 3.11037 D129 -1.61381 0.00008 0.00000 0.00250 0.00250 -1.61131 D130 -2.02154 -0.00001 0.00000 0.00055 0.00055 -2.02099 D131 2.87778 0.00000 0.00000 -0.00422 -0.00421 2.87356 D132 0.31501 -0.00004 0.00000 0.00764 0.00764 0.32265 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.020192 0.001800 NO RMS Displacement 0.003950 0.001200 NO Predicted change in Energy=-8.282682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019348 -0.088567 -0.002680 2 1 0 -0.003432 -0.044646 1.070712 3 1 0 0.957012 -0.054409 -0.453216 4 6 0 -1.091368 0.476662 -0.681623 5 1 0 -0.985304 0.653626 -1.737648 6 6 0 -2.375094 0.422208 -0.153577 7 1 0 -2.501785 0.497236 0.910717 8 1 0 -3.187491 0.844574 -0.718383 9 1 0 -3.769422 -1.582692 0.151151 10 6 0 -2.792774 -1.548003 -0.298670 11 1 0 -2.807945 -1.592142 -1.372088 12 6 0 -1.720883 -2.113044 0.380693 13 1 0 -1.827242 -2.290142 1.436664 14 6 0 -0.436997 -2.058349 -0.146873 15 1 0 -0.309509 -2.133249 -1.211059 16 1 0 0.375268 -2.480202 0.418541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074408 0.000000 3 H 1.075838 1.801362 0.000000 4 C 1.389127 2.127450 2.128395 0.000000 5 H 2.119914 3.055903 2.433859 1.075990 0.000000 6 C 2.415202 2.709542 3.379331 1.389155 2.119988 7 H 2.709235 2.561446 3.758710 2.127263 3.055816 8 H 3.379365 3.758963 4.249163 2.128483 2.434130 9 H 4.039694 4.170594 5.004007 3.479429 4.039801 10 C 3.147928 3.451915 4.039257 2.672210 3.191360 11 H 3.451418 4.028313 4.169394 2.775488 2.915327 12 C 2.672209 2.775614 3.479152 2.869039 3.561307 13 H 3.191727 2.915897 4.040076 3.561440 4.410316 14 C 2.018728 2.392800 2.460260 2.672161 3.191554 15 H 2.392717 3.108444 2.549505 2.775472 2.915591 16 H 2.460298 2.549641 2.642509 3.479142 4.039949 6 7 8 9 10 6 C 0.000000 7 H 1.074431 0.000000 8 H 1.075819 1.801333 0.000000 9 H 2.461023 2.551460 2.643171 0.000000 10 C 2.019218 2.393804 2.460972 1.075818 0.000000 11 H 2.393687 3.109732 2.551268 1.801329 1.074432 12 C 2.672254 2.775662 3.479426 2.128492 1.389156 13 H 3.191528 2.915666 4.039919 2.434151 2.120001 14 C 3.147925 3.451502 4.039654 3.379368 2.415198 15 H 3.451851 4.028333 4.170484 3.758953 2.709533 16 H 4.039281 4.169510 5.003996 4.249174 3.379330 11 12 13 14 15 11 H 0.000000 12 C 2.127271 0.000000 13 H 3.055825 1.075988 0.000000 14 C 2.709224 1.389129 2.119929 0.000000 15 H 2.561427 2.127453 3.055906 1.074409 0.000000 16 H 3.758703 2.128400 2.433875 1.075838 1.801358 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 0.976426 1.207594 -0.255837 2 1 0 0.825347 1.281099 -1.317027 3 1 0 1.305979 2.124469 0.200413 4 6 0 1.407187 -0.000079 0.278619 5 1 0 1.793520 -0.000215 1.282861 6 6 0 0.976528 -1.207607 -0.256321 7 1 0 0.825627 -1.280346 -1.317612 8 1 0 1.306453 -2.124693 0.199189 9 1 0 -1.306530 -2.124676 -0.199149 10 6 0 -0.976536 -1.207588 0.256304 11 1 0 -0.825497 -1.280322 1.317577 12 6 0 -1.407220 -0.000053 -0.278603 13 1 0 -1.793737 -0.000181 -1.282772 14 6 0 -0.976384 1.207610 0.255823 15 1 0 -0.825206 1.281105 1.317000 16 1 0 -1.305958 2.124497 -0.200385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5829596 4.0467164 2.4745912 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 231.8275896859 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.619292013 A.U. after 10 cycles Convg = 0.3820D-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 -0.000447067 0.000258107 0.000167839 2 1 -0.000022408 -0.000039804 -0.000090510 3 1 0.000129656 -0.000463235 -0.000060670 4 6 0.000244805 0.001144498 -0.000645298 5 1 0.000045728 0.000252366 0.000069169 6 6 0.000577227 0.000091007 0.000211475 7 1 -0.000021497 -0.000112999 -0.000100411 8 1 -0.000311534 -0.000395124 -0.000114991 9 1 -0.000132296 0.000492485 0.000088203 10 6 0.000510206 -0.000322731 -0.000143946 11 1 0.000014023 0.000107645 0.000101698 12 6 -0.000329562 -0.001126566 0.000636496 13 1 -0.000053456 -0.000245940 -0.000068698 14 6 -0.000489097 -0.000054217 -0.000228839 15 1 -0.000015712 0.000044188 0.000089176 16 1 0.000300984 0.000370320 0.000089307 ------------------------------------------------------------------- Cartesian Forces: Max 0.001144498 RMS 0.000357630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000212162 RMS 0.000082059 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 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02289 0.00740 0.01740 0.01891 0.02041 Eigenvalues --- 0.02390 0.03235 0.03694 0.03724 0.04012 Eigenvalues --- 0.04159 0.04190 0.04427 0.04872 0.04952 Eigenvalues --- 0.04971 0.05185 0.05786 0.05973 0.06125 Eigenvalues --- 0.06789 0.06818 0.06833 0.09629 0.10247 Eigenvalues --- 0.10277 0.10589 0.12775 0.24789 0.24855 Eigenvalues --- 0.24994 0.26206 0.26941 0.27502 0.27957 Eigenvalues --- 0.28209 0.31591 0.32444 0.32453 0.33068 Eigenvalues --- 0.36481 0.36485 Eigenvectors required to have negative eigenvalues: R20 R5 R19 R25 R10 1 -0.31438 0.31357 -0.23635 -0.23634 0.23564 R7 R9 R6 R23 R21 1 0.23563 0.16381 0.16379 -0.16053 -0.16051 RFO step: Lambda0=3.386459124D-09 Lambda=-1.70622826D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070129 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03034 -0.00006 0.00000 -0.00015 -0.00015 2.03018 R2 2.03304 0.00011 0.00000 0.00012 0.00012 2.03316 R3 2.62507 -0.00002 0.00000 0.00032 0.00032 2.62539 R4 5.04974 0.00021 0.00000 0.00164 0.00164 5.05138 R5 3.81484 0.00007 0.00000 -0.00130 -0.00130 3.81355 R6 4.52158 -0.00007 0.00000 -0.00255 -0.00255 4.51903 R7 4.64929 -0.00005 0.00000 -0.00313 -0.00313 4.64616 R8 5.24515 0.00005 0.00000 -0.00017 -0.00017 5.24498 R9 4.52174 -0.00007 0.00000 -0.00258 -0.00258 4.51916 R10 4.64922 -0.00005 0.00000 -0.00313 -0.00313 4.64609 R11 2.03333 -0.00002 0.00000 -0.00006 -0.00006 2.03327 R12 2.62512 -0.00005 0.00000 0.00030 0.00030 2.62542 R13 5.04974 0.00020 0.00000 0.00150 0.00150 5.05125 R14 5.24491 0.00004 0.00000 -0.00057 -0.00057 5.24434 R15 5.04965 0.00021 0.00000 0.00165 0.00166 5.05131 R16 5.24488 0.00005 0.00000 -0.00013 -0.00013 5.24475 R17 2.03038 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R18 2.03300 0.00012 0.00000 0.00014 0.00014 2.03314 R19 4.65066 -0.00005 0.00000 -0.00347 -0.00347 4.64719 R20 3.81577 0.00007 0.00000 -0.00161 -0.00161 3.81416 R21 4.52341 -0.00009 0.00000 -0.00324 -0.00324 4.52017 R22 5.04983 0.00020 0.00000 0.00150 0.00150 5.05132 R23 4.52363 -0.00009 0.00000 -0.00329 -0.00329 4.52035 R24 5.24524 0.00004 0.00000 -0.00063 -0.00063 5.24461 R25 4.65056 -0.00005 0.00000 -0.00346 -0.00346 4.64710 R26 2.03300 0.00012 0.00000 0.00014 0.00014 2.03314 R27 2.03038 -0.00004 0.00000 -0.00017 -0.00017 2.03021 R28 2.62512 -0.00005 0.00000 0.00030 0.00030 2.62542 R29 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R30 2.62507 -0.00003 0.00000 0.00032 0.00032 2.62540 R31 2.03034 -0.00006 0.00000 -0.00015 -0.00015 2.03019 R32 2.03304 0.00011 0.00000 0.00012 0.00012 2.03316 A1 1.98629 0.00002 0.00000 0.00000 0.00000 1.98629 A2 2.07498 0.00007 0.00000 -0.00012 -0.00012 2.07486 A3 2.14275 -0.00006 0.00000 -0.00046 -0.00046 2.14229 A4 1.43671 -0.00007 0.00000 -0.00060 -0.00060 1.43611 A5 2.07461 -0.00004 0.00000 0.00046 0.00046 2.07506 A6 2.29429 -0.00015 0.00000 -0.00149 -0.00149 2.29280 A7 1.49642 -0.00010 0.00000 -0.00092 -0.00092 1.49550 A8 1.52778 -0.00013 0.00000 -0.00196 -0.00196 1.52582 A9 1.45754 0.00016 0.00000 0.00158 0.00158 1.45912 A10 2.21805 0.00013 0.00000 0.00180 0.00180 2.21985 A11 0.86035 -0.00002 0.00000 -0.00001 -0.00001 0.86034 A12 0.85145 -0.00002 0.00000 0.00026 0.00026 0.85171 A13 0.76008 0.00003 0.00000 0.00049 0.00049 0.76057 A14 2.06069 0.00008 0.00000 0.00048 0.00048 2.06117 A15 2.10763 -0.00020 0.00000 -0.00147 -0.00147 2.10616 A16 1.68406 -0.00017 0.00000 -0.00158 -0.00158 1.68248 A17 1.87087 -0.00014 0.00000 -0.00151 -0.00151 1.86935 A18 2.06077 0.00008 0.00000 0.00041 0.00041 2.06119 A19 1.90501 0.00007 0.00000 0.00084 0.00084 1.90585 A20 1.51016 0.00008 0.00000 0.00088 0.00088 1.51104 A21 1.90529 0.00007 0.00000 0.00086 0.00086 1.90615 A22 1.51043 0.00009 0.00000 0.00092 0.00092 1.51135 A23 1.68408 -0.00017 0.00000 -0.00163 -0.00163 1.68245 A24 1.87127 -0.00015 0.00000 -0.00166 -0.00166 1.86961 A25 0.93782 -0.00011 0.00000 -0.00062 -0.00062 0.93720 A26 1.04051 -0.00010 0.00000 -0.00055 -0.00055 1.03996 A27 1.04039 -0.00009 0.00000 -0.00048 -0.00048 1.03991 A28 0.95923 -0.00006 0.00000 -0.00042 -0.00043 0.95881 A29 2.07460 0.00010 0.00000 0.00004 0.00004 2.07464 A30 2.07474 -0.00005 0.00000 0.00043 0.00043 2.07516 A31 2.21751 0.00014 0.00000 0.00191 0.00191 2.21942 A32 1.45751 0.00017 0.00000 0.00164 0.00164 1.45914 A33 1.98623 0.00000 0.00000 -0.00001 -0.00001 1.98622 A34 1.43783 -0.00010 0.00000 -0.00091 -0.00091 1.43693 A35 2.14324 -0.00008 0.00000 -0.00063 -0.00063 2.14261 A36 1.52779 -0.00014 0.00000 -0.00200 -0.00200 1.52579 A37 1.49731 -0.00011 0.00000 -0.00106 -0.00106 1.49625 A38 2.29469 -0.00016 0.00000 -0.00152 -0.00152 2.29316 A39 0.75979 0.00003 0.00000 0.00058 0.00058 0.76037 A40 0.85138 -0.00002 0.00000 0.00029 0.00029 0.85167 A41 0.86013 -0.00001 0.00000 0.00009 0.00009 0.86022 A42 0.86012 -0.00001 0.00000 0.00009 0.00009 0.86021 A43 0.85139 -0.00002 0.00000 0.00029 0.00029 0.85168 A44 2.29476 -0.00016 0.00000 -0.00153 -0.00153 2.29324 A45 1.45754 0.00017 0.00000 0.00163 0.00163 1.45917 A46 0.75979 0.00003 0.00000 0.00058 0.00058 0.76037 A47 1.49739 -0.00012 0.00000 -0.00106 -0.00106 1.49633 A48 2.14308 -0.00008 0.00000 -0.00060 -0.00060 2.14248 A49 1.52783 -0.00014 0.00000 -0.00200 -0.00200 1.52583 A50 1.43769 -0.00010 0.00000 -0.00088 -0.00088 1.43681 A51 2.21757 0.00014 0.00000 0.00190 0.00190 2.21947 A52 1.98622 0.00000 0.00000 -0.00001 -0.00001 1.98621 A53 2.07475 -0.00005 0.00000 0.00042 0.00042 2.07517 A54 2.07461 0.00010 0.00000 0.00004 0.00004 2.07465 A55 0.93780 -0.00011 0.00000 -0.00062 -0.00062 0.93719 A56 1.04034 -0.00008 0.00000 -0.00047 -0.00047 1.03987 A57 1.68405 -0.00017 0.00000 -0.00163 -0.00163 1.68241 A58 1.90544 0.00007 0.00000 0.00084 0.00085 1.90629 A59 1.04047 -0.00010 0.00000 -0.00055 -0.00055 1.03993 A60 0.95918 -0.00006 0.00000 -0.00042 -0.00042 0.95876 A61 1.87121 -0.00014 0.00000 -0.00165 -0.00165 1.86955 A62 1.51060 0.00008 0.00000 0.00090 0.00090 1.51150 A63 1.90516 0.00007 0.00000 0.00083 0.00083 1.90599 A64 1.68402 -0.00017 0.00000 -0.00158 -0.00158 1.68244 A65 1.51033 0.00008 0.00000 0.00086 0.00086 1.51119 A66 1.87079 -0.00013 0.00000 -0.00150 -0.00150 1.86929 A67 2.06079 0.00008 0.00000 0.00041 0.00041 2.06121 A68 2.10762 -0.00020 0.00000 -0.00146 -0.00146 2.10616 A69 2.06072 0.00008 0.00000 0.00047 0.00047 2.06119 A70 0.76008 0.00003 0.00000 0.00050 0.00050 0.76057 A71 0.86035 -0.00002 0.00000 -0.00001 -0.00001 0.86034 A72 2.14264 -0.00006 0.00000 -0.00044 -0.00044 2.14220 A73 1.49648 -0.00010 0.00000 -0.00093 -0.00093 1.49556 A74 0.85146 -0.00002 0.00000 0.00026 0.00026 0.85172 A75 2.21811 0.00013 0.00000 0.00179 0.00179 2.21990 A76 1.43661 -0.00007 0.00000 -0.00059 -0.00059 1.43602 A77 1.52782 -0.00013 0.00000 -0.00196 -0.00196 1.52585 A78 1.45758 0.00016 0.00000 0.00157 0.00157 1.45915 A79 2.29435 -0.00015 0.00000 -0.00149 -0.00149 2.29286 A80 2.07498 0.00007 0.00000 -0.00012 -0.00012 2.07486 A81 2.07461 -0.00004 0.00000 0.00045 0.00045 2.07506 A82 1.98628 0.00002 0.00000 0.00000 0.00000 1.98628 D1 2.87366 -0.00001 0.00000 -0.00012 -0.00012 2.87355 D2 -0.62191 -0.00009 0.00000 -0.00183 -0.00183 -0.62374 D3 -1.38890 0.00000 0.00000 0.00005 0.00005 -1.38885 D4 -1.74548 0.00004 0.00000 0.00024 0.00024 -1.74524 D5 0.32275 -0.00009 0.00000 -0.00073 -0.00073 0.32202 D6 3.11036 -0.00018 0.00000 -0.00245 -0.00245 3.10791 D7 2.34337 -0.00009 0.00000 -0.00056 -0.00056 2.34281 D8 1.98679 -0.00004 0.00000 -0.00037 -0.00037 1.98642 D9 -2.02080 -0.00001 0.00000 -0.00015 -0.00015 -2.02095 D10 0.76681 -0.00009 0.00000 -0.00187 -0.00187 0.76494 D11 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D12 -0.35676 0.00005 0.00000 0.00021 0.00021 -0.35655 D13 -1.61110 0.00004 0.00000 0.00023 0.00023 -1.61087 D14 1.17651 -0.00004 0.00000 -0.00149 -0.00149 1.17502 D15 0.40951 0.00005 0.00000 0.00040 0.00040 0.40991 D16 0.05293 0.00009 0.00000 0.00059 0.00059 0.05352 D17 -2.54513 -0.00005 0.00000 -0.00120 -0.00120 -2.54633 D18 -3.00369 -0.00005 0.00000 -0.00128 -0.00128 -3.00497 D19 -2.15020 -0.00003 0.00000 -0.00156 -0.00156 -2.15176 D20 1.99054 -0.00007 0.00000 -0.00153 -0.00153 1.98901 D21 -0.39459 -0.00002 0.00000 0.00033 0.00033 -0.39426 D22 -0.85314 -0.00002 0.00000 0.00025 0.00025 -0.85290 D23 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D24 -2.14211 -0.00003 0.00000 0.00000 0.00000 -2.14210 D25 -2.07313 0.00005 0.00000 0.00058 0.00058 -2.07254 D26 -2.53168 0.00004 0.00000 0.00050 0.00050 -2.53118 D27 -1.67819 0.00007 0.00000 0.00022 0.00022 -1.67797 D28 2.46254 0.00003 0.00000 0.00025 0.00025 2.46280 D29 -3.10007 -0.00001 0.00000 0.00000 0.00000 -3.10006 D30 2.72457 -0.00001 0.00000 -0.00008 -0.00008 2.72448 D31 -2.70513 0.00001 0.00000 -0.00036 -0.00036 -2.70549 D32 1.43560 -0.00002 0.00000 -0.00033 -0.00033 1.43528 D33 0.90475 -0.00004 0.00000 -0.00059 -0.00059 0.90417 D34 0.62198 0.00009 0.00000 0.00162 0.00162 0.62360 D35 -3.11085 0.00019 0.00000 0.00244 0.00244 -3.10841 D36 -1.17733 0.00005 0.00000 0.00149 0.00149 -1.17584 D37 -0.76680 0.00009 0.00000 0.00185 0.00185 -0.76495 D38 -2.87361 0.00000 0.00000 -0.00008 -0.00008 -2.87369 D39 -0.32326 0.00010 0.00000 0.00074 0.00074 -0.32252 D40 1.61026 -0.00004 0.00000 -0.00021 -0.00021 1.61005 D41 2.02079 0.00000 0.00000 0.00014 0.00014 2.02094 D42 1.38858 0.00000 0.00000 -0.00021 -0.00021 1.38836 D43 -2.34426 0.00009 0.00000 0.00061 0.00061 -2.34365 D44 -0.41074 -0.00005 0.00000 -0.00034 -0.00034 -0.41108 D45 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D46 1.74496 -0.00005 0.00000 -0.00039 -0.00039 1.74457 D47 -1.98788 0.00005 0.00000 0.00043 0.00043 -1.98745 D48 -0.05435 -0.00009 0.00000 -0.00052 -0.00052 -0.05487 D49 0.35617 -0.00005 0.00000 -0.00017 -0.00016 0.35601 D50 1.67808 -0.00006 0.00000 -0.00026 -0.00026 1.67782 D51 2.70475 -0.00001 0.00000 0.00037 0.00037 2.70512 D52 2.15129 0.00003 0.00000 0.00149 0.00149 2.15277 D53 0.00035 0.00000 0.00000 -0.00003 -0.00003 0.00032 D54 -2.46291 -0.00003 0.00000 -0.00019 -0.00019 -2.46311 D55 -1.43624 0.00003 0.00000 0.00044 0.00044 -1.43580 D56 -1.98971 0.00006 0.00000 0.00155 0.00155 -1.98815 D57 2.14254 0.00004 0.00000 0.00004 0.00004 2.14257 D58 2.07229 -0.00004 0.00000 -0.00056 -0.00056 2.07173 D59 3.09896 0.00001 0.00000 0.00007 0.00007 3.09903 D60 2.54550 0.00005 0.00000 0.00119 0.00118 2.54668 D61 0.39455 0.00002 0.00000 -0.00033 -0.00033 0.39422 D62 2.53079 -0.00003 0.00000 -0.00048 -0.00048 2.53031 D63 -2.72573 0.00002 0.00000 0.00016 0.00016 -2.72557 D64 3.00399 0.00006 0.00000 0.00127 0.00127 3.00526 D65 0.85305 0.00003 0.00000 -0.00024 -0.00025 0.85280 D66 2.46261 0.00003 0.00000 0.00025 0.00025 2.46286 D67 1.43568 -0.00002 0.00000 -0.00033 -0.00033 1.43535 D68 -2.14199 -0.00003 0.00000 -0.00001 -0.00001 -2.14200 D69 1.99059 -0.00007 0.00000 -0.00153 -0.00153 1.98906 D70 -1.67818 0.00007 0.00000 0.00023 0.00023 -1.67795 D71 -2.70511 0.00001 0.00000 -0.00035 -0.00035 -2.70547 D72 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00037 D73 -2.15021 -0.00003 0.00000 -0.00155 -0.00155 -2.15176 D74 -2.07314 0.00005 0.00000 0.00059 0.00059 -2.07255 D75 -3.10007 -0.00001 0.00000 0.00001 0.00001 -3.10006 D76 -0.39456 -0.00002 0.00000 0.00033 0.00033 -0.39423 D77 -2.54517 -0.00005 0.00000 -0.00119 -0.00119 -2.54635 D78 -2.53171 0.00004 0.00000 0.00051 0.00051 -2.53120 D79 2.72455 -0.00001 0.00000 -0.00007 -0.00008 2.72448 D80 -0.85312 -0.00002 0.00000 0.00025 0.00025 -0.85287 D81 -3.00373 -0.00005 0.00000 -0.00127 -0.00127 -3.00500 D82 -0.90478 0.00004 0.00000 0.00059 0.00059 -0.90419 D83 -2.02639 -0.00007 0.00000 -0.00096 -0.00096 -2.02735 D84 0.39459 0.00002 0.00000 -0.00033 -0.00033 0.39425 D85 0.85307 0.00003 0.00000 -0.00024 -0.00024 0.85283 D86 2.14265 0.00004 0.00000 0.00003 0.00003 2.14268 D87 0.00040 0.00000 0.00000 -0.00003 -0.00003 0.00037 D88 2.54545 0.00005 0.00000 0.00120 0.00120 2.54665 D89 3.00394 0.00006 0.00000 0.00129 0.00129 3.00522 D90 -1.98967 0.00006 0.00000 0.00156 0.00156 -1.98811 D91 2.15126 0.00003 0.00000 0.00150 0.00150 2.15276 D92 3.09894 0.00002 0.00000 0.00008 0.00008 3.09902 D93 -2.72575 0.00002 0.00000 0.00017 0.00017 -2.72559 D94 -1.43618 0.00003 0.00000 0.00044 0.00044 -1.43574 D95 2.70476 -0.00001 0.00000 0.00038 0.00038 2.70514 D96 2.07227 -0.00004 0.00000 -0.00055 -0.00055 2.07171 D97 2.53076 -0.00003 0.00000 -0.00047 -0.00047 2.53029 D98 -2.46285 -0.00003 0.00000 -0.00019 -0.00019 -2.46305 D99 1.67808 -0.00006 0.00000 -0.00025 -0.00025 1.67783 D100 2.02639 0.00007 0.00000 0.00097 0.00097 2.02735 D101 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00016 D102 0.35619 -0.00005 0.00000 -0.00016 -0.00016 0.35603 D103 2.02099 0.00000 0.00000 0.00013 0.00013 2.02111 D104 -0.76671 0.00009 0.00000 0.00184 0.00184 -0.76487 D105 -0.41069 -0.00005 0.00000 -0.00035 -0.00035 -0.41104 D106 -0.05431 -0.00009 0.00000 -0.00052 -0.00052 -0.05484 D107 1.61048 -0.00004 0.00000 -0.00023 -0.00023 1.61024 D108 -1.17722 0.00004 0.00000 0.00148 0.00148 -1.17574 D109 -2.34434 0.00009 0.00000 0.00062 0.00062 -2.34373 D110 -1.98797 0.00005 0.00000 0.00044 0.00044 -1.98753 D111 -0.32318 0.00010 0.00000 0.00073 0.00073 -0.32245 D112 -3.11088 0.00019 0.00000 0.00244 0.00244 -3.10844 D113 1.38847 0.00000 0.00000 -0.00018 -0.00018 1.38828 D114 1.74484 -0.00005 0.00000 -0.00036 -0.00036 1.74448 D115 -2.87355 0.00000 0.00000 -0.00007 -0.00007 -2.87362 D116 0.62193 0.00009 0.00000 0.00164 0.00164 0.62358 D117 0.40947 0.00005 0.00000 0.00040 0.00040 0.40987 D118 -0.00021 0.00000 0.00000 0.00002 0.00002 -0.00019 D119 -1.38884 0.00000 0.00000 0.00004 0.00004 -1.38880 D120 2.34343 -0.00009 0.00000 -0.00057 -0.00057 2.34287 D121 0.05290 0.00009 0.00000 0.00059 0.00059 0.05349 D122 -0.35678 0.00005 0.00000 0.00021 0.00020 -0.35657 D123 -1.74541 0.00004 0.00000 0.00023 0.00023 -1.74518 D124 1.98687 -0.00004 0.00000 -0.00038 -0.00038 1.98649 D125 1.17641 -0.00004 0.00000 -0.00148 -0.00148 1.17493 D126 0.76673 -0.00009 0.00000 -0.00187 -0.00186 0.76486 D127 -0.62191 -0.00009 0.00000 -0.00184 -0.00184 -0.62375 D128 3.11037 -0.00018 0.00000 -0.00245 -0.00245 3.10792 D129 -1.61131 0.00004 0.00000 0.00025 0.00025 -1.61106 D130 -2.02099 0.00000 0.00000 -0.00014 -0.00014 -2.02113 D131 2.87356 -0.00001 0.00000 -0.00012 -0.00012 2.87345 D132 0.32265 -0.00009 0.00000 -0.00072 -0.00072 0.32193 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003786 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-8.522249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019718 -0.088807 -0.003139 2 1 0 -0.004196 -0.045218 1.070191 3 1 0 0.956958 -0.056296 -0.453265 4 6 0 -1.091047 0.477896 -0.682293 5 1 0 -0.984909 0.655401 -1.738187 6 6 0 -2.374775 0.421738 -0.154015 7 1 0 -2.501412 0.496086 0.910243 8 1 0 -3.188192 0.842702 -0.718534 9 1 0 -3.769298 -1.580689 0.151273 10 6 0 -2.792345 -1.547692 -0.298188 11 1 0 -2.807205 -1.591258 -1.371543 12 6 0 -1.721182 -2.114276 0.381361 13 1 0 -1.827677 -2.291884 1.437199 14 6 0 -0.437285 -2.057967 -0.146459 15 1 0 -0.310020 -2.132417 -1.210622 16 1 0 0.375990 -2.478459 0.418638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074327 0.000000 3 H 1.075902 1.801349 0.000000 4 C 1.389298 2.127463 2.128882 0.000000 5 H 2.120338 3.056085 2.434827 1.075958 0.000000 6 C 2.414480 2.708573 3.379128 1.389312 2.120360 7 H 2.708352 2.560211 3.758271 2.127353 3.056034 8 H 3.379161 3.758427 4.249804 2.128947 2.435002 9 H 4.038428 4.168701 5.002672 3.479315 4.040171 10 C 3.146881 3.450168 4.038017 2.673005 3.192811 11 H 3.449633 4.026060 4.167524 2.775187 2.915934 12 C 2.673078 2.775523 3.479125 2.871896 3.564504 13 H 3.193249 2.916725 4.040532 3.564626 4.413596 14 C 2.018042 2.391435 2.458603 2.673037 3.193095 15 H 2.391366 3.106772 2.547371 2.775404 2.916459 16 H 2.458641 2.547493 2.639054 3.479121 4.040423 6 7 8 9 10 6 C 0.000000 7 H 1.074341 0.000000 8 H 1.075891 1.801311 0.000000 9 H 2.459188 2.548835 2.639521 0.000000 10 C 2.018366 2.392064 2.459140 1.075890 0.000000 11 H 2.391971 3.107581 2.548673 1.801305 1.074342 12 C 2.673046 2.775331 3.479311 2.128951 1.389314 13 H 3.192964 2.916226 4.040274 2.435014 2.120371 14 C 3.146881 3.449699 4.038396 3.379163 2.414479 15 H 3.450121 4.026076 4.168616 3.758425 2.708575 16 H 4.038041 4.167617 5.002665 4.249810 3.379129 11 12 13 14 15 11 H 0.000000 12 C 2.127360 0.000000 13 H 3.056040 1.075956 0.000000 14 C 2.708351 1.389301 2.120350 0.000000 15 H 2.560211 2.127467 3.056087 1.074328 0.000000 16 H 3.758271 2.128884 2.434836 1.075902 1.801344 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 0.975989 1.207255 -0.256092 2 1 0 0.823708 1.280440 -1.317051 3 1 0 1.304293 2.124816 0.199829 4 6 0 1.408773 -0.000065 0.277974 5 1 0 1.796381 -0.000229 1.281689 6 6 0 0.976046 -1.207224 -0.256537 7 1 0 0.823706 -1.279771 -1.317545 8 1 0 1.304709 -2.124988 0.198689 9 1 0 -1.304732 -2.124999 -0.198659 10 6 0 -0.976023 -1.207229 0.256522 11 1 0 -0.823571 -1.279774 1.317514 12 6 0 -1.408802 -0.000072 -0.277957 13 1 0 -1.796577 -0.000238 -1.281606 14 6 0 -0.975978 1.207250 0.256078 15 1 0 -0.823616 1.280436 1.317026 16 1 0 -1.304327 2.124811 -0.199810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5851534 4.0452630 2.4744409 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 231.8295249098 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.619306239 A.U. after 8 cycles Convg = 0.5275D-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 -0.000344751 0.000288059 0.000115513 2 1 -0.000005870 0.000021789 -0.000038068 3 1 0.000090459 -0.000346662 -0.000033370 4 6 0.000143182 0.000675287 -0.000424744 5 1 0.000045801 0.000234479 0.000061404 6 6 0.000469407 0.000152668 0.000158018 7 1 -0.000000979 -0.000020941 -0.000043377 8 1 -0.000227493 -0.000302943 -0.000074712 9 1 -0.000089497 0.000373143 0.000055774 10 6 0.000380318 -0.000335257 -0.000105286 11 1 0.000002112 0.000015639 0.000044766 12 6 -0.000200883 -0.000663281 0.000418244 13 1 -0.000046978 -0.000229620 -0.000060581 14 6 -0.000415739 -0.000123267 -0.000165116 15 1 -0.000019933 -0.000019101 0.000037341 16 1 0.000220844 0.000280008 0.000054194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000675287 RMS 0.000248602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000136902 RMS 0.000058157 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 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02286 0.01506 0.01740 0.01891 0.02045 Eigenvalues --- 0.02391 0.02651 0.03235 0.03701 0.04010 Eigenvalues --- 0.04077 0.04174 0.04189 0.04481 0.04952 Eigenvalues --- 0.04963 0.05182 0.05353 0.05788 0.05973 Eigenvalues --- 0.06124 0.06822 0.06839 0.09632 0.10120 Eigenvalues --- 0.10277 0.10559 0.11542 0.24800 0.24859 Eigenvalues --- 0.25004 0.25990 0.26946 0.27512 0.27785 Eigenvalues --- 0.28209 0.31585 0.32437 0.32448 0.33066 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R5 R20 R10 R7 R19 1 0.31731 -0.31061 0.23909 0.23908 -0.23260 R25 R9 R6 R21 R23 1 -0.23259 0.16714 0.16710 -0.15675 -0.15674 RFO step: Lambda0=2.827355046D-09 Lambda=-2.61283872D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147287 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 -0.00004 0.00000 -0.00020 -0.00020 2.02998 R2 2.03316 0.00007 0.00000 0.00015 0.00015 2.03331 R3 2.62539 -0.00005 0.00000 0.00026 0.00026 2.62566 R4 5.05138 0.00014 0.00000 0.00443 0.00443 5.05582 R5 3.81355 0.00007 0.00000 -0.00042 -0.00042 3.81313 R6 4.51903 -0.00002 0.00000 -0.00286 -0.00286 4.51617 R7 4.64616 -0.00003 0.00000 -0.00547 -0.00548 4.64068 R8 5.24498 0.00004 0.00000 0.00097 0.00097 5.24595 R9 4.51916 -0.00002 0.00000 -0.00292 -0.00292 4.51624 R10 4.64609 -0.00003 0.00000 -0.00547 -0.00547 4.64061 R11 2.03327 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R12 2.62542 -0.00007 0.00000 0.00019 0.00019 2.62561 R13 5.05125 0.00013 0.00000 0.00423 0.00423 5.05548 R14 5.24434 0.00003 0.00000 0.00024 0.00024 5.24458 R15 5.05131 0.00014 0.00000 0.00446 0.00447 5.05578 R16 5.24475 0.00004 0.00000 0.00108 0.00108 5.24583 R17 2.03021 -0.00003 0.00000 -0.00025 -0.00024 2.02997 R18 2.03314 0.00008 0.00000 0.00017 0.00017 2.03331 R19 4.64719 -0.00003 0.00000 -0.00619 -0.00620 4.64099 R20 3.81416 0.00007 0.00000 -0.00094 -0.00094 3.81322 R21 4.52017 -0.00003 0.00000 -0.00414 -0.00414 4.51602 R22 5.05132 0.00013 0.00000 0.00420 0.00421 5.05553 R23 4.52035 -0.00003 0.00000 -0.00424 -0.00425 4.51610 R24 5.24461 0.00003 0.00000 0.00009 0.00010 5.24471 R25 4.64710 -0.00003 0.00000 -0.00618 -0.00618 4.64092 R26 2.03314 0.00008 0.00000 0.00017 0.00017 2.03331 R27 2.03021 -0.00003 0.00000 -0.00025 -0.00024 2.02997 R28 2.62542 -0.00007 0.00000 0.00019 0.00019 2.62561 R29 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R30 2.62540 -0.00005 0.00000 0.00026 0.00026 2.62566 R31 2.03019 -0.00004 0.00000 -0.00020 -0.00020 2.02999 R32 2.03316 0.00007 0.00000 0.00015 0.00016 2.03332 A1 1.98629 0.00001 0.00000 -0.00002 -0.00003 1.98626 A2 2.07486 0.00005 0.00000 -0.00025 -0.00025 2.07460 A3 2.14229 -0.00004 0.00000 -0.00098 -0.00099 2.14131 A4 1.43611 -0.00005 0.00000 -0.00093 -0.00093 1.43518 A5 2.07506 -0.00003 0.00000 0.00138 0.00139 2.07645 A6 2.29280 -0.00011 0.00000 -0.00384 -0.00385 2.28895 A7 1.49550 -0.00007 0.00000 -0.00222 -0.00221 1.49328 A8 1.52582 -0.00010 0.00000 -0.00471 -0.00471 1.52110 A9 1.45912 0.00011 0.00000 0.00312 0.00313 1.46225 A10 2.21985 0.00009 0.00000 0.00333 0.00333 2.22318 A11 0.86034 -0.00002 0.00000 -0.00039 -0.00039 0.85995 A12 0.85171 -0.00002 0.00000 0.00035 0.00035 0.85206 A13 0.76057 0.00001 0.00000 0.00073 0.00073 0.76130 A14 2.06117 0.00006 0.00000 0.00109 0.00109 2.06227 A15 2.10616 -0.00014 0.00000 -0.00289 -0.00289 2.10327 A16 1.68248 -0.00012 0.00000 -0.00313 -0.00314 1.67934 A17 1.86935 -0.00010 0.00000 -0.00307 -0.00307 1.86628 A18 2.06119 0.00006 0.00000 0.00100 0.00100 2.06219 A19 1.90585 0.00005 0.00000 0.00214 0.00214 1.90799 A20 1.51104 0.00006 0.00000 0.00230 0.00230 1.51334 A21 1.90615 0.00005 0.00000 0.00214 0.00214 1.90829 A22 1.51135 0.00006 0.00000 0.00235 0.00235 1.51370 A23 1.68245 -0.00012 0.00000 -0.00321 -0.00321 1.67923 A24 1.86961 -0.00010 0.00000 -0.00330 -0.00331 1.86631 A25 0.93720 -0.00009 0.00000 -0.00161 -0.00161 0.93559 A26 1.03996 -0.00008 0.00000 -0.00154 -0.00154 1.03842 A27 1.03991 -0.00007 0.00000 -0.00142 -0.00142 1.03849 A28 0.95881 -0.00006 0.00000 -0.00136 -0.00137 0.95744 A29 2.07464 0.00007 0.00000 0.00000 -0.00001 2.07463 A30 2.07516 -0.00003 0.00000 0.00133 0.00133 2.07650 A31 2.21942 0.00009 0.00000 0.00355 0.00355 2.22297 A32 1.45914 0.00012 0.00000 0.00322 0.00322 1.46236 A33 1.98622 0.00000 0.00000 0.00006 0.00006 1.98628 A34 1.43693 -0.00006 0.00000 -0.00154 -0.00154 1.43539 A35 2.14261 -0.00005 0.00000 -0.00135 -0.00135 2.14126 A36 1.52579 -0.00010 0.00000 -0.00483 -0.00483 1.52096 A37 1.49625 -0.00008 0.00000 -0.00255 -0.00255 1.49370 A38 2.29316 -0.00012 0.00000 -0.00401 -0.00401 2.28915 A39 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-0.00015 2.72433 D31 -2.70549 0.00001 0.00000 -0.00047 -0.00048 -2.70596 D32 1.43528 -0.00002 0.00000 -0.00078 -0.00078 1.43450 D33 0.90417 -0.00003 0.00000 -0.00113 -0.00113 0.90304 D34 0.62360 0.00006 0.00000 0.00279 0.00279 0.62639 D35 -3.10841 0.00013 0.00000 0.00533 0.00532 -3.10309 D36 -1.17584 0.00002 0.00000 0.00240 0.00240 -1.17344 D37 -0.76495 0.00005 0.00000 0.00314 0.00313 -0.76182 D38 -2.87369 0.00002 0.00000 0.00056 0.00056 -2.87314 D39 -0.32252 0.00009 0.00000 0.00309 0.00309 -0.31943 D40 1.61005 -0.00002 0.00000 0.00017 0.00017 1.61022 D41 2.02094 0.00001 0.00000 0.00090 0.00090 2.02184 D42 1.38836 0.00001 0.00000 -0.00031 -0.00031 1.38805 D43 -2.34365 0.00008 0.00000 0.00223 0.00222 -2.34143 D44 -0.41108 -0.00003 0.00000 -0.00070 -0.00070 -0.41178 D45 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00016 D46 1.74457 -0.00002 0.00000 -0.00073 -0.00073 1.74384 D47 -1.98745 0.00005 0.00000 0.00181 0.00181 -1.98564 D48 -0.05487 -0.00006 0.00000 -0.00112 -0.00112 -0.05599 D49 0.35601 -0.00003 0.00000 -0.00038 -0.00038 0.35563 D50 1.67782 -0.00004 0.00000 -0.00067 -0.00067 1.67716 D51 2.70512 -0.00001 0.00000 0.00055 0.00056 2.70568 D52 2.15277 0.00002 0.00000 0.00313 0.00313 2.15590 D53 0.00032 0.00000 0.00000 -0.00006 -0.00006 0.00025 D54 -2.46311 -0.00002 0.00000 -0.00021 -0.00021 -2.46331 D55 -1.43580 0.00002 0.00000 0.00102 0.00102 -1.43479 D56 -1.98815 0.00005 0.00000 0.00360 0.00359 -1.98456 D57 2.14257 0.00003 0.00000 0.00040 0.00040 2.14297 D58 2.07173 -0.00003 0.00000 -0.00108 -0.00108 2.07065 D59 3.09903 0.00001 0.00000 0.00014 0.00014 3.09917 D60 2.54668 0.00004 0.00000 0.00272 0.00272 2.54940 D61 0.39422 0.00002 0.00000 -0.00048 -0.00048 0.39374 D62 2.53031 -0.00002 0.00000 -0.00086 -0.00086 2.52945 D63 -2.72557 0.00002 0.00000 0.00036 0.00036 -2.72521 D64 3.00526 0.00005 0.00000 0.00294 0.00294 3.00820 D65 0.85280 0.00003 0.00000 -0.00026 -0.00026 0.85255 D66 2.46286 0.00002 0.00000 0.00027 0.00027 2.46314 D67 1.43535 -0.00002 0.00000 -0.00079 -0.00079 1.43456 D68 -2.14200 -0.00003 0.00000 -0.00039 -0.00039 -2.14239 D69 1.98906 -0.00005 0.00000 -0.00365 -0.00365 1.98541 D70 -1.67795 0.00005 0.00000 0.00060 0.00060 -1.67736 D71 -2.70547 0.00001 0.00000 -0.00047 -0.00047 -2.70594 D72 0.00037 0.00000 0.00000 -0.00007 -0.00007 0.00030 D73 -2.15176 -0.00002 0.00000 -0.00333 -0.00333 -2.15508 D74 -2.07255 0.00003 0.00000 0.00115 0.00115 -2.07140 D75 -3.10006 -0.00001 0.00000 0.00009 0.00009 -3.09998 D76 -0.39423 -0.00002 0.00000 0.00048 0.00049 -0.39374 D77 -2.54635 -0.00004 0.00000 -0.00278 -0.00277 -2.54913 D78 -2.53120 0.00003 0.00000 0.00093 0.00093 -2.53027 D79 2.72448 -0.00001 0.00000 -0.00013 -0.00014 2.72434 D80 -0.85287 -0.00002 0.00000 0.00026 0.00026 -0.85261 D81 -3.00500 -0.00005 0.00000 -0.00300 -0.00299 -3.00799 D82 -0.90419 0.00003 0.00000 0.00113 0.00113 -0.90306 D83 -2.02735 -0.00005 0.00000 -0.00201 -0.00201 -2.02936 D84 0.39425 0.00002 0.00000 -0.00048 -0.00048 0.39377 D85 0.85283 0.00003 0.00000 -0.00025 -0.00025 0.85258 D86 2.14268 0.00003 0.00000 0.00037 0.00037 2.14305 D87 0.00037 0.00000 0.00000 -0.00007 -0.00007 0.00030 D88 2.54665 0.00004 0.00000 0.00276 0.00275 2.54940 D89 3.00522 0.00005 0.00000 0.00298 0.00298 3.00820 D90 -1.98811 0.00005 0.00000 0.00361 0.00360 -1.98451 D91 2.15276 0.00002 0.00000 0.00317 0.00316 2.15592 D92 3.09902 0.00001 0.00000 0.00016 0.00016 3.09918 D93 -2.72559 0.00002 0.00000 0.00038 0.00038 -2.72520 D94 -1.43574 0.00002 0.00000 0.00101 0.00101 -1.43473 D95 2.70514 -0.00001 0.00000 0.00057 0.00057 2.70571 D96 2.07171 -0.00003 0.00000 -0.00106 -0.00106 2.07065 D97 2.53029 -0.00002 0.00000 -0.00083 -0.00083 2.52946 D98 -2.46305 -0.00002 0.00000 -0.00021 -0.00021 -2.46325 D99 1.67783 -0.00004 0.00000 -0.00065 -0.00065 1.67718 D100 2.02735 0.00005 0.00000 0.00202 0.00202 2.02938 D101 -0.00016 0.00000 0.00000 0.00003 0.00003 -0.00013 D102 0.35603 -0.00003 0.00000 -0.00038 -0.00038 0.35565 D103 2.02111 0.00001 0.00000 0.00086 0.00086 2.02197 D104 -0.76487 0.00005 0.00000 0.00312 0.00311 -0.76176 D105 -0.41104 -0.00003 0.00000 -0.00071 -0.00071 -0.41175 D106 -0.05484 -0.00006 0.00000 -0.00113 -0.00113 -0.05596 D107 1.61024 -0.00002 0.00000 0.00011 0.00011 1.61035 D108 -1.17574 0.00002 0.00000 0.00237 0.00237 -1.17338 D109 -2.34373 0.00008 0.00000 0.00226 0.00225 -2.34147 D110 -1.98753 0.00005 0.00000 0.00184 0.00184 -1.98569 D111 -0.32245 0.00009 0.00000 0.00308 0.00308 -0.31937 D112 -3.10844 0.00013 0.00000 0.00534 0.00534 -3.10310 D113 1.38828 0.00001 0.00000 -0.00025 -0.00025 1.38804 D114 1.74448 -0.00002 0.00000 -0.00066 -0.00066 1.74382 D115 -2.87362 0.00002 0.00000 0.00058 0.00058 -2.87305 D116 0.62358 0.00006 0.00000 0.00284 0.00283 0.62641 D117 0.40987 0.00003 0.00000 0.00089 0.00089 0.41077 D118 -0.00019 0.00000 0.00000 0.00004 0.00004 -0.00016 D119 -1.38880 -0.00001 0.00000 -0.00004 -0.00004 -1.38884 D120 2.34287 -0.00007 0.00000 -0.00202 -0.00202 2.34084 D121 0.05349 0.00006 0.00000 0.00133 0.00133 0.05482 D122 -0.35657 0.00003 0.00000 0.00048 0.00047 -0.35610 D123 -1.74518 0.00002 0.00000 0.00040 0.00039 -1.74479 D124 1.98649 -0.00004 0.00000 -0.00159 -0.00159 1.98490 D125 1.17493 -0.00002 0.00000 -0.00230 -0.00229 1.17264 D126 0.76486 -0.00005 0.00000 -0.00315 -0.00315 0.76171 D127 -0.62375 -0.00006 0.00000 -0.00323 -0.00323 -0.62698 D128 3.10792 -0.00012 0.00000 -0.00522 -0.00521 3.10271 D129 -1.61106 0.00002 0.00000 -0.00002 -0.00001 -1.61107 D130 -2.02113 -0.00001 0.00000 -0.00087 -0.00087 -2.02200 D131 2.87345 -0.00002 0.00000 -0.00095 -0.00095 2.87250 D132 0.32193 -0.00008 0.00000 -0.00293 -0.00293 0.31900 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.008138 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-1.306581D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020515 -0.088688 -0.004031 2 1 0 -0.005863 -0.045589 1.069225 3 1 0 0.956822 -0.060236 -0.453188 4 6 0 -1.090369 0.480576 -0.683655 5 1 0 -0.983940 0.659708 -1.739168 6 6 0 -2.373858 0.421353 -0.154867 7 1 0 -2.500188 0.494480 0.909382 8 1 0 -3.189678 0.838735 -0.718751 9 1 0 -3.769020 -1.576443 0.151430 10 6 0 -2.791465 -1.547693 -0.297230 11 1 0 -2.805575 -1.590334 -1.370503 12 6 0 -1.721838 -2.116944 0.382716 13 1 0 -1.828687 -2.296117 1.438179 14 6 0 -0.438159 -2.057726 -0.145682 15 1 0 -0.311477 -2.131410 -1.209860 16 1 0 0.377498 -2.474811 0.418664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074221 0.000000 3 H 1.075984 1.801310 0.000000 4 C 1.389438 2.127344 2.129926 0.000000 5 H 2.121081 3.056330 2.436929 1.075883 0.000000 6 C 2.412698 2.706259 3.378514 1.389413 2.121013 7 H 2.706138 2.557124 3.757024 2.127334 3.056325 8 H 3.378540 3.757069 4.251134 2.129931 2.436920 9 H 4.035948 4.164999 4.999804 3.479062 4.041214 10 C 3.145286 3.447186 4.035655 2.675244 3.196710 11 H 3.446556 4.022052 4.163929 2.775313 2.918383 12 C 2.675424 2.776037 3.479081 2.878023 3.571650 13 H 3.197217 2.919536 4.041719 3.571739 4.421089 14 C 2.017821 2.389890 2.455707 2.675401 3.197112 15 H 2.389852 3.104557 2.543796 2.775975 2.919369 16 H 2.455742 2.543878 2.631713 3.479088 4.041654 6 7 8 9 10 6 C 0.000000 7 H 1.074212 0.000000 8 H 1.075982 1.801312 0.000000 9 H 2.455908 2.544238 2.631718 0.000000 10 C 2.017871 2.389817 2.455869 1.075982 0.000000 11 H 2.389777 3.104446 2.544149 1.801305 1.074213 12 C 2.675271 2.775381 3.479055 2.129927 1.389415 13 H 3.196818 2.918556 4.041279 2.436913 2.121019 14 C 3.145289 3.446575 4.035932 3.378542 2.412705 15 H 3.447176 4.022056 4.164971 3.757087 2.706281 16 H 4.035673 4.163961 4.999804 4.251128 3.378516 11 12 13 14 15 11 H 0.000000 12 C 2.127341 0.000000 13 H 3.056327 1.075882 0.000000 14 C 2.706160 1.389440 2.121087 0.000000 15 H 2.557165 2.127351 3.056331 1.074222 0.000000 16 H 3.757043 2.129923 2.436923 1.075984 1.801305 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 0.975742 1.206391 -0.256535 2 1 0 0.821427 1.278826 -1.317144 3 1 0 1.300710 2.125520 0.198810 4 6 0 1.412101 -0.000056 0.276958 5 1 0 1.802573 -0.000252 1.279482 6 6 0 0.975711 -1.206307 -0.256886 7 1 0 0.820884 -1.278298 -1.317441 8 1 0 1.300903 -2.125614 0.197934 9 1 0 -1.300871 -2.125646 -0.197929 10 6 0 -0.975662 -1.206336 0.256874 11 1 0 -0.820786 -1.278340 1.317423 12 6 0 -1.412118 -0.000094 -0.276941 13 1 0 -1.802711 -0.000302 -1.279417 14 6 0 -0.975763 1.206369 0.256524 15 1 0 -0.821405 1.278825 1.317126 16 1 0 -1.300792 2.125482 -0.198809 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903288 4.0397524 2.4734742 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 231.8174904183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.619320305 A.U. after 8 cycles Convg = 0.9766D-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 -0.000044679 0.000207316 0.000106154 2 1 0.000014859 0.000086214 0.000029926 3 1 0.000026431 -0.000065188 -0.000005001 4 6 -0.000035829 -0.000168507 -0.000111771 5 1 0.000033672 0.000143796 0.000028183 6 6 0.000123787 0.000196333 0.000122996 7 1 0.000018809 0.000102299 0.000033853 8 1 -0.000053686 -0.000062209 -0.000015562 9 1 -0.000024729 0.000080997 0.000011149 10 6 0.000045444 -0.000235696 -0.000113052 11 1 -0.000020153 -0.000102961 -0.000033055 12 6 0.000023496 0.000170390 0.000109078 13 1 -0.000024688 -0.000141801 -0.000026852 14 6 -0.000113588 -0.000174848 -0.000116898 15 1 -0.000019711 -0.000085990 -0.000029542 16 1 0.000050564 0.000049854 0.000010393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235696 RMS 0.000096411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057143 RMS 0.000015074 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 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02281 0.00892 0.01740 0.01894 0.01971 Eigenvalues --- 0.02055 0.02396 0.03237 0.03702 0.03953 Eigenvalues --- 0.04006 0.04163 0.04187 0.04493 0.04952 Eigenvalues --- 0.04953 0.05174 0.05272 0.05789 0.05973 Eigenvalues --- 0.06121 0.06827 0.06850 0.09639 0.10090 Eigenvalues --- 0.10277 0.10557 0.11427 0.24823 0.24870 Eigenvalues --- 0.25025 0.25914 0.26963 0.27542 0.27752 Eigenvalues --- 0.28217 0.31579 0.32417 0.32458 0.33069 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R5 R20 R10 R7 R19 1 0.31494 -0.31316 0.23764 0.23762 -0.23371 R25 R9 R6 R21 R23 1 -0.23370 0.16584 0.16580 -0.15768 -0.15765 RFO step: Lambda0=1.375614171D-09 Lambda=-2.59405164D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038235 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02998 -0.00001 0.00000 0.00001 0.00001 2.03000 R2 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R3 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R4 5.05582 0.00001 0.00000 0.00257 0.00257 5.05839 R5 3.81313 0.00004 0.00000 0.00399 0.00399 3.81712 R6 4.51617 0.00005 0.00000 0.00313 0.00313 4.51930 R7 4.64068 0.00001 0.00000 0.00223 0.00223 4.64291 R8 5.24595 0.00002 0.00000 0.00185 0.00185 5.24780 R9 4.51624 0.00005 0.00000 0.00313 0.00313 4.51936 R10 4.64061 0.00001 0.00000 0.00224 0.00224 4.64285 R11 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R12 2.62561 -0.00002 0.00000 -0.00020 -0.00020 2.62541 R13 5.05548 0.00001 0.00000 0.00257 0.00257 5.05804 R14 5.24458 0.00002 0.00000 0.00195 0.00195 5.24653 R15 5.05578 0.00001 0.00000 0.00258 0.00258 5.05835 R16 5.24583 0.00002 0.00000 0.00187 0.00187 5.24770 R17 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R18 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R19 4.64099 0.00001 0.00000 0.00206 0.00206 4.64305 R20 3.81322 0.00004 0.00000 0.00390 0.00390 3.81713 R21 4.51602 0.00006 0.00000 0.00309 0.00309 4.51912 R22 5.05553 0.00001 0.00000 0.00256 0.00256 5.05809 R23 4.51610 0.00006 0.00000 0.00308 0.00308 4.51918 R24 5.24471 0.00002 0.00000 0.00193 0.00193 5.24664 R25 4.64092 0.00001 0.00000 0.00207 0.00207 4.64299 R26 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R27 2.02997 0.00000 0.00000 0.00001 0.00001 2.02998 R28 2.62561 -0.00002 0.00000 -0.00020 -0.00020 2.62542 R29 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R30 2.62566 -0.00002 0.00000 -0.00021 -0.00021 2.62545 R31 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R32 2.03332 0.00002 0.00000 0.00001 0.00001 2.03332 A1 1.98626 0.00000 0.00000 0.00020 0.00020 1.98646 A2 2.07460 0.00000 0.00000 0.00017 0.00017 2.07478 A3 2.14131 0.00000 0.00000 -0.00057 -0.00057 2.14074 A4 1.43518 0.00001 0.00000 -0.00003 -0.00003 1.43515 A5 2.07645 0.00000 0.00000 0.00044 0.00044 2.07689 A6 2.28895 -0.00002 0.00000 -0.00112 -0.00112 2.28783 A7 1.49328 -0.00001 0.00000 -0.00045 -0.00045 1.49283 A8 1.52110 -0.00002 0.00000 -0.00084 -0.00084 1.52026 A9 1.46225 0.00000 0.00000 -0.00002 -0.00002 1.46223 A10 2.22318 0.00000 0.00000 -0.00052 -0.00052 2.22266 A11 0.85995 -0.00001 0.00000 -0.00053 -0.00053 0.85942 A12 0.85206 0.00000 0.00000 -0.00038 -0.00038 0.85168 A13 0.76130 0.00000 0.00000 -0.00041 -0.00041 0.76090 A14 2.06227 0.00001 0.00000 0.00022 0.00022 2.06248 A15 2.10327 -0.00001 0.00000 -0.00002 -0.00002 2.10326 A16 1.67934 -0.00001 0.00000 0.00002 0.00002 1.67937 A17 1.86628 -0.00001 0.00000 0.00003 0.00003 1.86632 A18 2.06219 0.00001 0.00000 0.00023 0.00023 2.06242 A19 1.90799 0.00001 0.00000 0.00040 0.00040 1.90839 A20 1.51334 0.00002 0.00000 0.00056 0.00056 1.51390 A21 1.90829 0.00001 0.00000 0.00037 0.00037 1.90866 A22 1.51370 0.00002 0.00000 0.00053 0.00053 1.51423 A23 1.67923 0.00000 0.00000 0.00002 0.00002 1.67925 A24 1.86631 -0.00001 0.00000 0.00002 0.00002 1.86632 A25 0.93559 -0.00001 0.00000 -0.00060 -0.00060 0.93499 A26 1.03842 -0.00002 0.00000 -0.00062 -0.00062 1.03780 A27 1.03849 -0.00002 0.00000 -0.00063 -0.00063 1.03785 A28 0.95744 -0.00002 0.00000 -0.00059 -0.00059 0.95685 A29 2.07463 0.00000 0.00000 0.00016 0.00016 2.07479 A30 2.07650 0.00000 0.00000 0.00043 0.00043 2.07693 A31 2.22297 0.00000 0.00000 -0.00047 -0.00047 2.22250 A32 1.46236 0.00000 0.00000 -0.00002 -0.00002 1.46234 A33 1.98628 0.00000 0.00000 0.00023 0.00023 1.98651 A34 1.43539 0.00001 0.00000 -0.00005 -0.00005 1.43534 A35 2.14126 0.00001 0.00000 -0.00055 -0.00054 2.14072 A36 1.52096 -0.00002 0.00000 -0.00086 -0.00086 1.52009 A37 1.49370 -0.00001 0.00000 -0.00053 -0.00053 1.49317 A38 2.28915 -0.00003 0.00000 -0.00118 -0.00118 2.28797 A39 0.76129 0.00000 0.00000 -0.00038 -0.00038 0.76091 A40 0.85207 0.00000 0.00000 -0.00037 -0.00037 0.85171 A41 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85947 A42 0.85999 -0.00001 0.00000 -0.00053 -0.00053 0.85946 A43 0.85209 0.00000 0.00000 -0.00037 -0.00037 0.85172 A44 2.28920 -0.00003 0.00000 -0.00119 -0.00119 2.28802 A45 1.46238 0.00000 0.00000 -0.00002 -0.00002 1.46236 A46 0.76129 0.00000 0.00000 -0.00038 -0.00038 0.76091 A47 1.49376 -0.00001 0.00000 -0.00054 -0.00054 1.49322 A48 2.14121 0.00001 0.00000 -0.00054 -0.00054 2.14067 A49 1.52099 -0.00002 0.00000 -0.00087 -0.00087 1.52012 A50 1.43534 0.00001 0.00000 -0.00004 -0.00004 1.43529 A51 2.22301 0.00000 0.00000 -0.00047 -0.00047 2.22253 A52 1.98626 0.00000 0.00000 0.00023 0.00023 1.98649 A53 2.07649 0.00000 0.00000 0.00043 0.00043 2.07692 A54 2.07464 0.00000 0.00000 0.00016 0.00016 2.07480 A55 0.93558 -0.00001 0.00000 -0.00059 -0.00059 0.93498 A56 1.03846 -0.00002 0.00000 -0.00063 -0.00063 1.03783 A57 1.67921 0.00000 0.00000 0.00002 0.00002 1.67923 A58 1.90839 0.00001 0.00000 0.00036 0.00036 1.90874 A59 1.03839 -0.00002 0.00000 -0.00062 -0.00062 1.03777 A60 0.95740 -0.00002 0.00000 -0.00058 -0.00058 0.95682 A61 1.86626 0.00000 0.00000 0.00002 0.00002 1.86628 A62 1.51381 0.00001 0.00000 0.00052 0.00052 1.51433 A63 1.90809 0.00001 0.00000 0.00039 0.00039 1.90848 A64 1.67932 -0.00001 0.00000 0.00003 0.00003 1.67935 A65 1.51345 0.00002 0.00000 0.00055 0.00055 1.51400 A66 1.86624 -0.00001 0.00000 0.00004 0.00004 1.86628 A67 2.06220 0.00001 0.00000 0.00023 0.00023 2.06243 A68 2.10328 -0.00001 0.00000 -0.00002 -0.00002 2.10326 A69 2.06227 0.00001 0.00000 0.00022 0.00022 2.06249 A70 0.76131 0.00000 0.00000 -0.00041 -0.00041 0.76090 A71 0.85995 -0.00001 0.00000 -0.00053 -0.00053 0.85942 A72 2.14126 0.00000 0.00000 -0.00056 -0.00056 2.14070 A73 1.49333 -0.00001 0.00000 -0.00046 -0.00046 1.49288 A74 0.85207 0.00000 0.00000 -0.00038 -0.00038 0.85169 A75 2.22321 0.00000 0.00000 -0.00052 -0.00052 2.22269 A76 1.43513 0.00001 0.00000 -0.00002 -0.00002 1.43511 A77 1.52114 -0.00002 0.00000 -0.00085 -0.00085 1.52029 A78 1.46227 0.00000 0.00000 -0.00002 -0.00002 1.46224 A79 2.28900 -0.00002 0.00000 -0.00113 -0.00113 2.28787 A80 2.07461 0.00000 0.00000 0.00017 0.00017 2.07478 A81 2.07644 0.00000 0.00000 0.00044 0.00044 2.07689 A82 1.98625 0.00000 0.00000 0.00020 0.00020 1.98645 D1 2.87259 -0.00003 0.00000 -0.00020 -0.00020 2.87239 D2 -0.62695 0.00001 0.00000 0.00121 0.00121 -0.62575 D3 -1.38886 -0.00001 0.00000 0.00038 0.00038 -1.38848 D4 -1.74480 -0.00001 0.00000 0.00057 0.00057 -1.74423 D5 0.31907 -0.00004 0.00000 -0.00176 -0.00176 0.31731 D6 3.10271 -0.00001 0.00000 -0.00036 -0.00036 3.10236 D7 2.34081 -0.00002 0.00000 -0.00118 -0.00118 2.33962 D8 1.98486 -0.00002 0.00000 -0.00099 -0.00099 1.98387 D9 -2.02187 -0.00002 0.00000 -0.00056 -0.00056 -2.02243 D10 0.76177 0.00001 0.00000 0.00084 0.00084 0.76262 D11 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D12 -0.35608 0.00000 0.00000 0.00020 0.00020 -0.35587 D13 -1.61094 -0.00001 0.00000 -0.00047 -0.00047 -1.61141 D14 1.17270 0.00002 0.00000 0.00093 0.00093 1.17364 D15 0.41080 0.00001 0.00000 0.00011 0.00011 0.41090 D16 0.05485 0.00001 0.00000 0.00030 0.00030 0.05515 D17 -2.54913 -0.00001 0.00000 -0.00041 -0.00041 -2.54954 D18 -3.00799 -0.00001 0.00000 -0.00041 -0.00041 -3.00840 D19 -2.15511 0.00000 0.00000 -0.00012 -0.00012 -2.15523 D20 1.98536 -0.00001 0.00000 -0.00052 -0.00052 1.98484 D21 -0.39377 -0.00001 0.00000 -0.00031 -0.00031 -0.39408 D22 -0.85264 -0.00001 0.00000 -0.00031 -0.00031 -0.85295 D23 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00023 D24 -2.14247 -0.00001 0.00000 -0.00042 -0.00042 -2.14289 D25 -2.07141 0.00000 0.00000 0.00000 0.00000 -2.07141 D26 -2.53027 0.00000 0.00000 0.00000 0.00000 -2.53027 D27 -1.67739 0.00001 0.00000 0.00029 0.00029 -1.67710 D28 2.46308 0.00000 0.00000 -0.00011 -0.00011 2.46297 D29 -3.09999 0.00000 0.00000 0.00013 0.00013 -3.09986 D30 2.72433 0.00000 0.00000 0.00013 0.00013 2.72446 D31 -2.70596 0.00001 0.00000 0.00041 0.00041 -2.70555 D32 1.43450 -0.00001 0.00000 0.00002 0.00002 1.43452 D33 0.90304 -0.00001 0.00000 0.00024 0.00024 0.90328 D34 0.62639 0.00000 0.00000 -0.00115 -0.00115 0.62524 D35 -3.10309 0.00001 0.00000 0.00042 0.00042 -3.10267 D36 -1.17344 -0.00002 0.00000 -0.00087 -0.00087 -1.17431 D37 -0.76182 -0.00001 0.00000 -0.00084 -0.00084 -0.76266 D38 -2.87314 0.00003 0.00000 0.00025 0.00025 -2.87289 D39 -0.31943 0.00004 0.00000 0.00182 0.00182 -0.31761 D40 1.61022 0.00001 0.00000 0.00053 0.00053 1.61075 D41 2.02184 0.00002 0.00000 0.00055 0.00055 2.02239 D42 1.38805 0.00001 0.00000 -0.00029 -0.00029 1.38777 D43 -2.34143 0.00003 0.00000 0.00128 0.00128 -2.34014 D44 -0.41178 -0.00001 0.00000 -0.00001 -0.00001 -0.41179 D45 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D46 1.74384 0.00001 0.00000 -0.00047 -0.00047 1.74337 D47 -1.98564 0.00002 0.00000 0.00110 0.00110 -1.98454 D48 -0.05599 -0.00001 0.00000 -0.00019 -0.00019 -0.05619 D49 0.35563 0.00000 0.00000 -0.00017 -0.00017 0.35546 D50 1.67716 -0.00001 0.00000 -0.00028 -0.00028 1.67688 D51 2.70568 -0.00001 0.00000 -0.00037 -0.00037 2.70531 D52 2.15590 0.00000 0.00000 0.00003 0.00003 2.15593 D53 0.00025 0.00000 0.00000 -0.00003 -0.00003 0.00023 D54 -2.46331 0.00000 0.00000 0.00012 0.00012 -2.46320 D55 -1.43479 0.00000 0.00000 0.00002 0.00002 -1.43476 D56 -1.98456 0.00001 0.00000 0.00042 0.00042 -1.98414 D57 2.14297 0.00001 0.00000 0.00037 0.00037 2.14334 D58 2.07065 0.00000 0.00000 0.00006 0.00006 2.07071 D59 3.09917 0.00000 0.00000 -0.00004 -0.00004 3.09914 D60 2.54940 0.00001 0.00000 0.00036 0.00036 2.54976 D61 0.39374 0.00001 0.00000 0.00031 0.00031 0.39406 D62 2.52945 0.00000 0.00000 0.00006 0.00006 2.52951 D63 -2.72521 0.00000 0.00000 -0.00004 -0.00004 -2.72524 D64 3.00820 0.00001 0.00000 0.00036 0.00036 3.00856 D65 0.85255 0.00001 0.00000 0.00031 0.00031 0.85286 D66 2.46314 0.00000 0.00000 -0.00012 -0.00012 2.46302 D67 1.43456 -0.00001 0.00000 0.00001 0.00001 1.43457 D68 -2.14239 -0.00002 0.00000 -0.00043 -0.00043 -2.14282 D69 1.98541 -0.00001 0.00000 -0.00052 -0.00052 1.98489 D70 -1.67736 0.00001 0.00000 0.00028 0.00028 -1.67707 D71 -2.70594 0.00001 0.00000 0.00041 0.00041 -2.70553 D72 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00027 D73 -2.15508 0.00000 0.00000 -0.00012 -0.00013 -2.15521 D74 -2.07140 0.00000 0.00000 0.00000 0.00000 -2.07140 D75 -3.09998 0.00000 0.00000 0.00013 0.00013 -3.09985 D76 -0.39374 -0.00001 0.00000 -0.00031 -0.00031 -0.39406 D77 -2.54913 -0.00001 0.00000 -0.00041 -0.00041 -2.54953 D78 -2.53027 0.00000 0.00000 0.00000 0.00000 -2.53026 D79 2.72434 0.00000 0.00000 0.00013 0.00013 2.72447 D80 -0.85261 -0.00001 0.00000 -0.00031 -0.00031 -0.85292 D81 -3.00799 -0.00001 0.00000 -0.00041 -0.00041 -3.00840 D82 -0.90306 0.00001 0.00000 -0.00024 -0.00024 -0.90330 D83 -2.02936 -0.00001 0.00000 -0.00010 -0.00010 -2.02947 D84 0.39377 0.00001 0.00000 0.00031 0.00031 0.39408 D85 0.85258 0.00001 0.00000 0.00031 0.00031 0.85289 D86 2.14305 0.00001 0.00000 0.00036 0.00036 2.14341 D87 0.00030 0.00000 0.00000 -0.00003 -0.00003 0.00027 D88 2.54940 0.00001 0.00000 0.00037 0.00037 2.54976 D89 3.00820 0.00001 0.00000 0.00037 0.00037 3.00857 D90 -1.98451 0.00001 0.00000 0.00042 0.00042 -1.98409 D91 2.15592 0.00000 0.00000 0.00003 0.00003 2.15595 D92 3.09918 0.00000 0.00000 -0.00003 -0.00003 3.09914 D93 -2.72520 0.00000 0.00000 -0.00003 -0.00003 -2.72524 D94 -1.43473 0.00000 0.00000 0.00002 0.00002 -1.43471 D95 2.70571 -0.00001 0.00000 -0.00037 -0.00038 2.70533 D96 2.07065 0.00000 0.00000 0.00006 0.00006 2.07071 D97 2.52946 0.00000 0.00000 0.00006 0.00006 2.52952 D98 -2.46325 0.00000 0.00000 0.00011 0.00011 -2.46314 D99 1.67718 -0.00001 0.00000 -0.00028 -0.00028 1.67690 D100 2.02938 0.00001 0.00000 0.00010 0.00010 2.02948 D101 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D102 0.35565 0.00000 0.00000 -0.00017 -0.00017 0.35549 D103 2.02197 0.00002 0.00000 0.00054 0.00054 2.02251 D104 -0.76176 -0.00001 0.00000 -0.00085 -0.00085 -0.76261 D105 -0.41175 -0.00001 0.00000 -0.00001 -0.00001 -0.41176 D106 -0.05596 -0.00001 0.00000 -0.00020 -0.00020 -0.05616 D107 1.61035 0.00001 0.00000 0.00051 0.00051 1.61086 D108 -1.17338 -0.00002 0.00000 -0.00088 -0.00088 -1.17425 D109 -2.34147 0.00003 0.00000 0.00129 0.00129 -2.34018 D110 -1.98569 0.00002 0.00000 0.00111 0.00111 -1.98458 D111 -0.31937 0.00004 0.00000 0.00182 0.00182 -0.31755 D112 -3.10310 0.00001 0.00000 0.00043 0.00043 -3.10267 D113 1.38804 0.00001 0.00000 -0.00028 -0.00028 1.38775 D114 1.74382 0.00001 0.00000 -0.00047 -0.00047 1.74336 D115 -2.87305 0.00003 0.00000 0.00024 0.00024 -2.87280 D116 0.62641 0.00000 0.00000 -0.00115 -0.00115 0.62526 D117 0.41077 0.00001 0.00000 0.00011 0.00011 0.41088 D118 -0.00016 0.00000 0.00000 0.00002 0.00002 -0.00014 D119 -1.38884 -0.00001 0.00000 0.00038 0.00038 -1.38847 D120 2.34084 -0.00002 0.00000 -0.00119 -0.00119 2.33965 D121 0.05482 0.00001 0.00000 0.00030 0.00030 0.05512 D122 -0.35610 0.00000 0.00000 0.00021 0.00021 -0.35589 D123 -1.74479 -0.00001 0.00000 0.00057 0.00057 -1.74422 D124 1.98490 -0.00002 0.00000 -0.00100 -0.00100 1.98390 D125 1.17264 0.00002 0.00000 0.00094 0.00094 1.17358 D126 0.76171 0.00001 0.00000 0.00085 0.00085 0.76256 D127 -0.62698 0.00001 0.00000 0.00121 0.00121 -0.62577 D128 3.10271 -0.00001 0.00000 -0.00036 -0.00036 3.10236 D129 -1.61107 -0.00001 0.00000 -0.00045 -0.00045 -1.61153 D130 -2.02200 -0.00002 0.00000 -0.00054 -0.00054 -2.02254 D131 2.87250 -0.00003 0.00000 -0.00019 -0.00019 2.87231 D132 0.31900 -0.00004 0.00000 -0.00175 -0.00175 0.31725 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001987 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.296419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020395 -0.087637 -0.003975 2 1 0 -0.005971 -0.044768 1.069299 3 1 0 0.957001 -0.060109 -0.453076 4 6 0 -1.090241 0.481094 -0.683836 5 1 0 -0.983696 0.660685 -1.739255 6 6 0 -2.373548 0.422340 -0.154830 7 1 0 -2.499786 0.495225 0.909452 8 1 0 -3.189800 0.838836 -0.718752 9 1 0 -3.769172 -1.576481 0.151415 10 6 0 -2.791590 -1.548725 -0.297257 11 1 0 -2.805514 -1.591191 -1.370545 12 6 0 -1.721958 -2.117462 0.382898 13 1 0 -1.828878 -2.297087 1.438272 14 6 0 -0.438478 -2.058737 -0.145751 15 1 0 -0.311907 -2.132122 -1.209969 16 1 0 0.377620 -2.475000 0.418572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.075989 1.801437 0.000000 4 C 1.389329 2.127359 2.130105 0.000000 5 H 2.121115 3.056401 2.437233 1.075878 0.000000 6 C 2.412502 2.705939 3.378501 1.389309 2.121061 7 H 2.705820 2.556611 3.756895 2.127342 3.056395 8 H 3.378518 3.756947 4.251428 2.130105 2.437223 9 H 4.036600 4.165374 5.000151 3.479646 4.042081 10 C 3.146477 3.448048 4.036358 2.676602 3.198332 11 H 3.447474 4.022649 4.164430 2.776346 2.919916 12 C 2.676786 2.777017 3.479709 2.879146 3.573047 13 H 3.198806 2.920972 4.042572 3.573125 4.422604 14 C 2.019933 2.391544 2.456893 2.676765 3.198714 15 H 2.391510 3.105754 2.544848 2.776962 2.920825 16 H 2.456923 2.544920 2.631948 3.479715 4.042514 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075985 1.801453 0.000000 9 H 2.456998 2.545177 2.631847 0.000000 10 C 2.019936 2.391448 2.456965 1.075985 0.000000 11 H 2.391415 3.105637 2.545101 1.801448 1.074218 12 C 2.676624 2.776402 3.479639 2.130101 1.389310 13 H 3.198425 2.920064 4.042137 2.437215 2.121066 14 C 3.146478 3.447487 4.036586 3.378521 2.412509 15 H 3.448037 4.022650 4.165351 3.756965 2.705960 16 H 4.036372 4.164453 5.000150 4.251423 3.378504 11 12 13 14 15 11 H 0.000000 12 C 2.127350 0.000000 13 H 3.056397 1.075877 0.000000 14 C 2.705842 1.389331 2.121121 0.000000 15 H 2.556651 2.127365 3.056402 1.074228 0.000000 16 H 3.756914 2.130102 2.437227 1.075989 1.801433 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 0.976838 1.206280 -0.256565 2 1 0 0.822497 1.278543 -1.317188 3 1 0 1.300827 2.125660 0.198981 4 6 0 1.412595 -0.000066 0.277365 5 1 0 1.803281 -0.000246 1.279801 6 6 0 0.976765 -1.206222 -0.256882 7 1 0 0.821965 -1.278068 -1.317456 8 1 0 1.300905 -2.125768 0.198214 9 1 0 -1.300914 -2.125772 -0.198213 10 6 0 -0.976745 -1.206231 0.256872 11 1 0 -0.821905 -1.278093 1.317440 12 6 0 -1.412609 -0.000074 -0.277350 13 1 0 -1.803402 -0.000257 -1.279743 14 6 0 -0.976834 1.206278 0.256555 15 1 0 -0.822453 1.278558 1.317172 16 1 0 -1.300860 2.125651 -0.198982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904666 4.0347472 2.4718346 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 231.7679380281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.619321992 A.U. after 8 cycles Convg = 0.4404D-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 -0.000025539 0.000044082 0.000059549 2 1 0.000003124 0.000047814 0.000013575 3 1 0.000006448 -0.000022411 -0.000000492 4 6 -0.000035452 -0.000179714 -0.000065041 5 1 0.000022116 0.000093805 0.000023697 6 6 0.000041860 0.000044090 0.000066771 7 1 0.000013342 0.000062813 0.000018230 8 1 -0.000019090 -0.000025854 -0.000004477 9 1 -0.000007072 0.000032969 0.000003220 10 6 0.000027606 -0.000061243 -0.000062951 11 1 -0.000010762 -0.000064141 -0.000017331 12 6 0.000034088 0.000179099 0.000063305 13 1 -0.000015101 -0.000091788 -0.000022578 14 6 -0.000034584 -0.000032624 -0.000063840 15 1 -0.000016332 -0.000045704 -0.000013844 16 1 0.000015349 0.000018806 0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179714 RMS 0.000054103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029286 RMS 0.000007901 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 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02281 0.00799 0.01741 0.01809 0.01900 Eigenvalues --- 0.02047 0.02398 0.03239 0.03704 0.03903 Eigenvalues --- 0.04005 0.04162 0.04186 0.04470 0.04951 Eigenvalues --- 0.04952 0.05173 0.05287 0.05786 0.05971 Eigenvalues --- 0.06121 0.06826 0.06846 0.09639 0.10082 Eigenvalues --- 0.10277 0.10556 0.11429 0.24829 0.24876 Eigenvalues --- 0.25032 0.25913 0.26975 0.27554 0.27753 Eigenvalues --- 0.28226 0.31586 0.32422 0.32464 0.33074 Eigenvalues --- 0.36481 0.36482 Eigenvectors required to have negative eigenvalues: R20 R5 R10 R7 R19 1 -0.31553 0.31252 0.23592 0.23591 -0.23544 R25 R9 R6 R21 R23 1 -0.23543 0.16440 0.16436 -0.15901 -0.15899 RFO step: Lambda0=4.523564925D-10 Lambda=-5.75941166D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017815 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 R3 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R4 5.05839 -0.00001 0.00000 0.00062 0.00062 5.05901 R5 3.81712 0.00000 0.00000 0.00149 0.00149 3.81861 R6 4.51930 0.00002 0.00000 0.00156 0.00156 4.52086 R7 4.64291 0.00000 0.00000 0.00074 0.00074 4.64365 R8 5.24780 0.00000 0.00000 0.00060 0.00060 5.24840 R9 4.51936 0.00002 0.00000 0.00155 0.00155 4.52092 R10 4.64285 0.00000 0.00000 0.00075 0.00075 4.64360 R11 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R12 2.62541 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R13 5.05804 -0.00001 0.00000 0.00063 0.00063 5.05868 R14 5.24653 0.00001 0.00000 0.00084 0.00084 5.24737 R15 5.05835 -0.00001 0.00000 0.00063 0.00063 5.05898 R16 5.24770 0.00000 0.00000 0.00061 0.00061 5.24831 R17 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R18 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R19 4.64305 0.00000 0.00000 0.00061 0.00061 4.64366 R20 3.81713 0.00001 0.00000 0.00143 0.00143 3.81855 R21 4.51912 0.00003 0.00000 0.00165 0.00165 4.52077 R22 5.05809 -0.00001 0.00000 0.00063 0.00063 5.05871 R23 4.51918 0.00003 0.00000 0.00164 0.00164 4.52083 R24 5.24664 0.00001 0.00000 0.00082 0.00082 5.24746 R25 4.64299 0.00000 0.00000 0.00062 0.00062 4.64361 R26 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R27 2.02998 0.00000 0.00000 0.00003 0.00003 2.03000 R28 2.62542 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R30 2.62545 -0.00001 0.00000 -0.00013 -0.00013 2.62533 R31 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03334 A1 1.98646 0.00000 0.00000 0.00010 0.00010 1.98656 A2 2.07478 0.00000 0.00000 0.00007 0.00007 2.07485 A3 2.14074 0.00001 0.00000 -0.00003 -0.00003 2.14071 A4 1.43515 0.00001 0.00000 0.00020 0.00020 1.43535 A5 2.07689 0.00000 0.00000 0.00013 0.00013 2.07703 A6 2.28783 0.00000 0.00000 -0.00043 -0.00043 2.28740 A7 1.49283 0.00000 0.00000 -0.00018 -0.00018 1.49266 A8 1.52026 -0.00001 0.00000 -0.00036 -0.00036 1.51990 A9 1.46223 0.00000 0.00000 -0.00010 -0.00010 1.46212 A10 2.22266 0.00000 0.00000 -0.00033 -0.00033 2.22233 A11 0.85942 0.00000 0.00000 -0.00019 -0.00019 0.85923 A12 0.85168 0.00000 0.00000 -0.00011 -0.00011 0.85157 A13 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A14 2.06248 0.00000 0.00000 0.00017 0.00017 2.06266 A15 2.10326 0.00000 0.00000 -0.00004 -0.00004 2.10321 A16 1.67937 0.00000 0.00000 0.00011 0.00011 1.67947 A17 1.86632 0.00000 0.00000 0.00010 0.00010 1.86642 A18 2.06242 0.00001 0.00000 0.00019 0.00019 2.06262 A19 1.90839 0.00001 0.00000 0.00034 0.00034 1.90873 A20 1.51390 0.00001 0.00000 0.00040 0.00040 1.51430 A21 1.90866 0.00001 0.00000 0.00030 0.00030 1.90896 A22 1.51423 0.00001 0.00000 0.00035 0.00035 1.51458 A23 1.67925 0.00000 0.00000 0.00010 0.00010 1.67935 A24 1.86632 0.00000 0.00000 0.00010 0.00010 1.86642 A25 0.93499 0.00000 0.00000 -0.00018 -0.00018 0.93481 A26 1.03780 0.00000 0.00000 -0.00023 -0.00023 1.03757 A27 1.03785 -0.00001 0.00000 -0.00025 -0.00025 1.03761 A28 0.95685 -0.00001 0.00000 -0.00028 -0.00028 0.95657 A29 2.07479 0.00000 0.00000 0.00006 0.00006 2.07485 A30 2.07693 0.00000 0.00000 0.00013 0.00013 2.07705 A31 2.22250 0.00000 0.00000 -0.00029 -0.00029 2.22222 A32 1.46234 0.00000 0.00000 -0.00011 -0.00011 1.46224 A33 1.98651 0.00000 0.00000 0.00008 0.00008 1.98659 A34 1.43534 0.00001 0.00000 0.00023 0.00023 1.43557 A35 2.14072 0.00001 0.00000 0.00003 0.00003 2.14075 A36 1.52009 -0.00001 0.00000 -0.00038 -0.00038 1.51972 A37 1.49317 0.00000 0.00000 -0.00025 -0.00025 1.49293 A38 2.28797 -0.00001 0.00000 -0.00047 -0.00047 2.28750 A39 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A40 0.85171 0.00000 0.00000 -0.00010 -0.00010 0.85161 A41 0.85947 0.00000 0.00000 -0.00019 -0.00019 0.85927 A42 0.85946 0.00000 0.00000 -0.00019 -0.00019 0.85927 A43 0.85172 0.00000 0.00000 -0.00010 -0.00010 0.85162 A44 2.28802 -0.00001 0.00000 -0.00048 -0.00048 2.28754 A45 1.46236 0.00000 0.00000 -0.00011 -0.00011 1.46225 A46 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A47 1.49322 0.00000 0.00000 -0.00026 -0.00026 1.49296 A48 2.14067 0.00001 0.00000 0.00004 0.00004 2.14071 A49 1.52012 -0.00001 0.00000 -0.00038 -0.00038 1.51974 A50 1.43529 0.00001 0.00000 0.00024 0.00024 1.43553 A51 2.22253 0.00000 0.00000 -0.00029 -0.00029 2.22224 A52 1.98649 0.00000 0.00000 0.00009 0.00009 1.98658 A53 2.07692 0.00000 0.00000 0.00013 0.00013 2.07705 A54 2.07480 0.00000 0.00000 0.00006 0.00006 2.07486 A55 0.93498 0.00000 0.00000 -0.00018 -0.00018 0.93480 A56 1.03783 0.00000 0.00000 -0.00024 -0.00024 1.03758 A57 1.67923 0.00000 0.00000 0.00011 0.00011 1.67934 A58 1.90874 0.00001 0.00000 0.00029 0.00029 1.90903 A59 1.03777 0.00000 0.00000 -0.00023 -0.00023 1.03755 A60 0.95682 -0.00001 0.00000 -0.00027 -0.00027 0.95654 A61 1.86628 0.00000 0.00000 0.00010 0.00010 1.86639 A62 1.51433 0.00001 0.00000 0.00034 0.00034 1.51466 A63 1.90848 0.00001 0.00000 0.00032 0.00032 1.90880 A64 1.67935 0.00000 0.00000 0.00011 0.00011 1.67946 A65 1.51400 0.00001 0.00000 0.00038 0.00038 1.51438 A66 1.86628 0.00000 0.00000 0.00011 0.00011 1.86639 A67 2.06243 0.00001 0.00000 0.00019 0.00019 2.06262 A68 2.10326 0.00000 0.00000 -0.00004 -0.00004 2.10322 A69 2.06249 0.00000 0.00000 0.00017 0.00017 2.06266 A70 0.76090 0.00000 0.00000 -0.00016 -0.00016 0.76074 A71 0.85942 0.00000 0.00000 -0.00019 -0.00019 0.85923 A72 2.14070 0.00001 0.00000 -0.00003 -0.00003 2.14067 A73 1.49288 0.00000 0.00000 -0.00019 -0.00019 1.49269 A74 0.85169 0.00000 0.00000 -0.00011 -0.00011 0.85158 A75 2.22269 0.00000 0.00000 -0.00033 -0.00033 2.22236 A76 1.43511 0.00001 0.00000 0.00020 0.00020 1.43531 A77 1.52029 -0.00001 0.00000 -0.00037 -0.00037 1.51992 A78 1.46224 0.00000 0.00000 -0.00011 -0.00011 1.46214 A79 2.28787 0.00000 0.00000 -0.00043 -0.00043 2.28744 A80 2.07478 0.00000 0.00000 0.00007 0.00007 2.07485 A81 2.07689 0.00000 0.00000 0.00014 0.00014 2.07702 A82 1.98645 0.00000 0.00000 0.00011 0.00011 1.98656 D1 2.87239 -0.00002 0.00000 -0.00046 -0.00046 2.87193 D2 -0.62575 0.00000 0.00000 0.00059 0.00059 -0.62515 D3 -1.38848 -0.00001 0.00000 0.00008 0.00008 -1.38840 D4 -1.74423 -0.00001 0.00000 0.00013 0.00013 -1.74410 D5 0.31731 -0.00002 0.00000 -0.00106 -0.00106 0.31625 D6 3.10236 0.00000 0.00000 -0.00001 -0.00001 3.10235 D7 2.33962 -0.00001 0.00000 -0.00052 -0.00052 2.33910 D8 1.98387 -0.00001 0.00000 -0.00047 -0.00047 1.98340 D9 -2.02243 -0.00001 0.00000 -0.00052 -0.00052 -2.02295 D10 0.76262 0.00001 0.00000 0.00053 0.00053 0.76314 D11 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D12 -0.35587 0.00000 0.00000 0.00007 0.00007 -0.35580 D13 -1.61141 -0.00001 0.00000 -0.00035 -0.00035 -1.61176 D14 1.17364 0.00001 0.00000 0.00070 0.00070 1.17434 D15 0.41090 0.00000 0.00000 0.00019 0.00019 0.41109 D16 0.05515 0.00000 0.00000 0.00024 0.00024 0.05539 D17 -2.54954 0.00000 0.00000 -0.00012 -0.00012 -2.54966 D18 -3.00840 0.00000 0.00000 -0.00014 -0.00014 -3.00854 D19 -2.15523 0.00000 0.00000 0.00008 0.00008 -2.15515 D20 1.98484 -0.00001 0.00000 -0.00029 -0.00029 1.98455 D21 -0.39408 0.00000 0.00000 -0.00023 -0.00023 -0.39431 D22 -0.85295 -0.00001 0.00000 -0.00024 -0.00024 -0.85319 D23 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D24 -2.14289 -0.00001 0.00000 -0.00040 -0.00040 -2.14329 D25 -2.07141 0.00000 0.00000 0.00004 0.00004 -2.07136 D26 -2.53027 0.00000 0.00000 0.00003 0.00003 -2.53025 D27 -1.67710 0.00001 0.00000 0.00025 0.00025 -1.67685 D28 2.46297 0.00000 0.00000 -0.00012 -0.00012 2.46285 D29 -3.09986 0.00000 0.00000 0.00012 0.00012 -3.09974 D30 2.72446 0.00000 0.00000 0.00011 0.00011 2.72457 D31 -2.70555 0.00001 0.00000 0.00032 0.00033 -2.70523 D32 1.43452 0.00000 0.00000 -0.00005 -0.00005 1.43447 D33 0.90328 -0.00001 0.00000 -0.00005 -0.00005 0.90323 D34 0.62524 0.00000 0.00000 -0.00046 -0.00046 0.62478 D35 -3.10267 0.00000 0.00000 0.00006 0.00006 -3.10260 D36 -1.17431 -0.00001 0.00000 -0.00064 -0.00064 -1.17495 D37 -0.76266 -0.00001 0.00000 -0.00053 -0.00053 -0.76319 D38 -2.87289 0.00002 0.00000 0.00059 0.00059 -2.87230 D39 -0.31761 0.00002 0.00000 0.00111 0.00111 -0.31650 D40 1.61075 0.00001 0.00000 0.00041 0.00041 1.61115 D41 2.02239 0.00001 0.00000 0.00052 0.00052 2.02291 D42 1.38777 0.00001 0.00000 0.00008 0.00008 1.38785 D43 -2.34014 0.00001 0.00000 0.00061 0.00061 -2.33954 D44 -0.41179 0.00000 0.00000 -0.00009 -0.00009 -0.41188 D45 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D46 1.74337 0.00001 0.00000 0.00004 0.00004 1.74341 D47 -1.98454 0.00001 0.00000 0.00057 0.00057 -1.98397 D48 -0.05619 0.00000 0.00000 -0.00013 -0.00013 -0.05632 D49 0.35546 0.00000 0.00000 -0.00002 -0.00002 0.35544 D50 1.67688 -0.00001 0.00000 -0.00021 -0.00021 1.67667 D51 2.70531 0.00000 0.00000 -0.00029 -0.00029 2.70502 D52 2.15593 0.00000 0.00000 -0.00017 -0.00017 2.15577 D53 0.00023 0.00000 0.00000 -0.00003 -0.00003 0.00020 D54 -2.46320 0.00000 0.00000 0.00015 0.00015 -2.46304 D55 -1.43476 0.00000 0.00000 0.00008 0.00008 -1.43469 D56 -1.98414 0.00001 0.00000 0.00020 0.00020 -1.98394 D57 2.14334 0.00001 0.00000 0.00034 0.00034 2.14368 D58 2.07071 0.00000 0.00000 0.00004 0.00004 2.07075 D59 3.09914 0.00000 0.00000 -0.00004 -0.00004 3.09910 D60 2.54976 0.00000 0.00000 0.00009 0.00009 2.54985 D61 0.39406 0.00000 0.00000 0.00023 0.00023 0.39429 D62 2.52951 0.00000 0.00000 0.00007 0.00007 2.52958 D63 -2.72524 0.00000 0.00000 -0.00001 -0.00001 -2.72526 D64 3.00856 0.00000 0.00000 0.00011 0.00011 3.00868 D65 0.85286 0.00001 0.00000 0.00025 0.00025 0.85311 D66 2.46302 0.00000 0.00000 -0.00013 -0.00013 2.46289 D67 1.43457 0.00000 0.00000 -0.00005 -0.00005 1.43452 D68 -2.14282 -0.00001 0.00000 -0.00041 -0.00041 -2.14323 D69 1.98489 -0.00001 0.00000 -0.00030 -0.00030 1.98459 D70 -1.67707 0.00001 0.00000 0.00024 0.00024 -1.67683 D71 -2.70553 0.00001 0.00000 0.00032 0.00032 -2.70521 D72 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D73 -2.15521 0.00000 0.00000 0.00007 0.00007 -2.15513 D74 -2.07140 0.00000 0.00000 0.00004 0.00004 -2.07136 D75 -3.09985 0.00000 0.00000 0.00012 0.00012 -3.09973 D76 -0.39406 0.00000 0.00000 -0.00023 -0.00023 -0.39429 D77 -2.54953 0.00000 0.00000 -0.00013 -0.00013 -2.54966 D78 -2.53026 0.00000 0.00000 0.00002 0.00002 -2.53024 D79 2.72447 0.00000 0.00000 0.00010 0.00010 2.72457 D80 -0.85292 -0.00001 0.00000 -0.00025 -0.00025 -0.85317 D81 -3.00840 0.00000 0.00000 -0.00014 -0.00014 -3.00854 D82 -0.90330 0.00001 0.00000 0.00005 0.00005 -0.90325 D83 -2.02947 0.00000 0.00000 -0.00006 -0.00006 -2.02952 D84 0.39408 0.00000 0.00000 0.00022 0.00022 0.39431 D85 0.85289 0.00001 0.00000 0.00025 0.00025 0.85314 D86 2.14341 0.00001 0.00000 0.00033 0.00033 2.14374 D87 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D88 2.54976 0.00000 0.00000 0.00009 0.00009 2.54985 D89 3.00857 0.00000 0.00000 0.00011 0.00011 3.00868 D90 -1.98409 0.00000 0.00000 0.00019 0.00019 -1.98390 D91 2.15595 0.00000 0.00000 -0.00017 -0.00017 2.15578 D92 3.09914 0.00000 0.00000 -0.00004 -0.00004 3.09911 D93 -2.72524 0.00000 0.00000 -0.00001 -0.00001 -2.72525 D94 -1.43471 0.00000 0.00000 0.00007 0.00007 -1.43464 D95 2.70533 0.00000 0.00000 -0.00029 -0.00029 2.70504 D96 2.07071 0.00000 0.00000 0.00004 0.00004 2.07076 D97 2.52952 0.00000 0.00000 0.00006 0.00006 2.52958 D98 -2.46314 0.00000 0.00000 0.00014 0.00014 -2.46300 D99 1.67690 -0.00001 0.00000 -0.00022 -0.00022 1.67669 D100 2.02948 0.00000 0.00000 0.00005 0.00005 2.02953 D101 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00011 D102 0.35549 0.00000 0.00000 -0.00003 -0.00003 0.35546 D103 2.02251 0.00001 0.00000 0.00050 0.00050 2.02301 D104 -0.76261 -0.00001 0.00000 -0.00054 -0.00054 -0.76315 D105 -0.41176 0.00000 0.00000 -0.00010 -0.00010 -0.41186 D106 -0.05616 0.00000 0.00000 -0.00014 -0.00014 -0.05630 D107 1.61086 0.00001 0.00000 0.00039 0.00039 1.61126 D108 -1.17425 -0.00001 0.00000 -0.00065 -0.00065 -1.17490 D109 -2.34018 0.00001 0.00000 0.00061 0.00062 -2.33957 D110 -1.98458 0.00001 0.00000 0.00057 0.00057 -1.98400 D111 -0.31755 0.00002 0.00000 0.00110 0.00110 -0.31645 D112 -3.10267 0.00000 0.00000 0.00007 0.00007 -3.10261 D113 1.38775 0.00001 0.00000 0.00008 0.00008 1.38784 D114 1.74336 0.00001 0.00000 0.00004 0.00004 1.74340 D115 -2.87280 0.00002 0.00000 0.00057 0.00057 -2.87223 D116 0.62526 0.00000 0.00000 -0.00046 -0.00046 0.62480 D117 0.41088 0.00000 0.00000 0.00019 0.00019 0.41107 D118 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D119 -1.38847 -0.00001 0.00000 0.00008 0.00008 -1.38839 D120 2.33965 -0.00001 0.00000 -0.00053 -0.00053 2.33913 D121 0.05512 0.00000 0.00000 0.00025 0.00025 0.05537 D122 -0.35589 0.00000 0.00000 0.00007 0.00007 -0.35582 D123 -1.74422 -0.00001 0.00000 0.00013 0.00013 -1.74409 D124 1.98390 -0.00001 0.00000 -0.00047 -0.00047 1.98343 D125 1.17358 0.00001 0.00000 0.00071 0.00071 1.17429 D126 0.76256 0.00001 0.00000 0.00054 0.00054 0.76310 D127 -0.62577 0.00000 0.00000 0.00060 0.00060 -0.62517 D128 3.10236 0.00000 0.00000 -0.00001 -0.00001 3.10235 D129 -1.61153 -0.00001 0.00000 -0.00033 -0.00033 -1.61186 D130 -2.02254 -0.00001 0.00000 -0.00051 -0.00051 -2.02305 D131 2.87231 -0.00002 0.00000 -0.00045 -0.00045 2.87187 D132 0.31725 -0.00002 0.00000 -0.00105 -0.00105 0.31620 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001069 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-2.877531D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0199 -DE/DX = 0.0 ! ! R6 R(1,15) 2.3915 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4569 -DE/DX = 0.0 ! ! R8 R(2,12) 2.777 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3915 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4569 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3893 -DE/DX = 0.0 ! ! R13 R(4,10) 2.6766 -DE/DX = 0.0 ! ! R14 R(4,11) 2.7763 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,15) 2.777 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.457 -DE/DX = 0.0 ! ! R20 R(6,10) 2.0199 -DE/DX = 0.0 ! ! R21 R(6,11) 2.3914 -DE/DX = 0.0 ! ! R22 R(6,12) 2.6766 -DE/DX = 0.0 ! ! R23 R(7,10) 2.3914 -DE/DX = 0.0 ! ! R24 R(7,12) 2.7764 -DE/DX = 0.0 ! ! R25 R(8,10) 2.457 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R28 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R31 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8157 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8759 -DE/DX = 0.0 ! ! A3 A(2,1,15) 122.6555 -DE/DX = 0.0 ! ! A4 A(2,1,16) 82.2282 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.9973 -DE/DX = 0.0 ! ! A6 A(3,1,12) 131.083 -DE/DX = 0.0 ! ! A7 A(3,1,15) 85.5331 -DE/DX = 0.0 ! ! A8 A(3,1,16) 87.1047 -DE/DX = 0.0 ! ! A9 A(4,1,12) 83.7795 -DE/DX = 0.0 ! ! A10 A(4,1,16) 127.3492 -DE/DX = 0.0 ! ! A11 A(12,1,15) 49.2414 -DE/DX = 0.0 ! ! A12 A(12,1,16) 48.7979 -DE/DX = 0.0 ! ! A13 A(15,1,16) 43.5963 -DE/DX = 0.0 ! ! A14 A(1,4,5) 118.1716 -DE/DX = 0.0 ! ! A15 A(1,4,6) 120.5076 -DE/DX = 0.0 ! ! A16 A(1,4,10) 96.2206 -DE/DX = 0.0 ! ! A17 A(1,4,11) 106.932 -DE/DX = 0.0 ! ! A18 A(5,4,6) 118.1682 -DE/DX = 0.0 ! ! A19 A(5,4,10) 109.3427 -DE/DX = 0.0 ! ! A20 A(5,4,11) 86.7402 -DE/DX = 0.0 ! ! A21 A(5,4,14) 109.3581 -DE/DX = 0.0 ! ! A22 A(5,4,15) 86.7591 -DE/DX = 0.0 ! ! A23 A(6,4,14) 96.214 -DE/DX = 0.0 ! ! A24 A(6,4,15) 106.9324 -DE/DX = 0.0 ! ! A25 A(10,4,14) 53.5711 -DE/DX = 0.0 ! ! A26 A(10,4,15) 59.4615 -DE/DX = 0.0 ! ! A27 A(11,4,14) 59.4646 -DE/DX = 0.0 ! ! A28 A(11,4,15) 54.8237 -DE/DX = 0.0 ! ! A29 A(4,6,7) 118.8768 -DE/DX = 0.0 ! ! A30 A(4,6,8) 118.9992 -DE/DX = 0.0 ! ! A31 A(4,6,9) 127.3401 -DE/DX = 0.0 ! ! A32 A(4,6,12) 83.7861 -DE/DX = 0.0 ! ! A33 A(7,6,8) 113.8184 -DE/DX = 0.0 ! ! A34 A(7,6,9) 82.2389 -DE/DX = 0.0 ! ! A35 A(7,6,11) 122.654 -DE/DX = 0.0 ! ! A36 A(8,6,9) 87.095 -DE/DX = 0.0 ! ! A37 A(8,6,11) 85.5525 -DE/DX = 0.0 ! ! A38 A(8,6,12) 131.0913 -DE/DX = 0.0 ! ! A39 A(9,6,11) 43.5968 -DE/DX = 0.0 ! ! A40 A(9,6,12) 48.7992 -DE/DX = 0.0 ! ! A41 A(11,6,12) 49.2439 -DE/DX = 0.0 ! ! A42 A(4,10,7) 49.2437 -DE/DX = 0.0 ! ! A43 A(4,10,8) 48.7999 -DE/DX = 0.0 ! ! A44 A(4,10,9) 131.0938 -DE/DX = 0.0 ! ! A45 A(4,10,12) 83.787 -DE/DX = 0.0 ! ! A46 A(7,10,8) 43.597 -DE/DX = 0.0 ! ! A47 A(7,10,9) 85.5551 -DE/DX = 0.0 ! ! A48 A(7,10,11) 122.6513 -DE/DX = 0.0 ! ! A49 A(8,10,9) 87.0967 -DE/DX = 0.0 ! ! A50 A(8,10,11) 82.2363 -DE/DX = 0.0 ! ! A51 A(8,10,12) 127.3418 -DE/DX = 0.0 ! ! A52 A(9,10,11) 113.8178 -DE/DX = 0.0 ! ! A53 A(9,10,12) 118.9987 -DE/DX = 0.0 ! ! A54 A(11,10,12) 118.8773 -DE/DX = 0.0 ! ! A55 A(1,12,6) 53.5705 -DE/DX = 0.0 ! ! A56 A(1,12,7) 59.4631 -DE/DX = 0.0 ! ! A57 A(1,12,10) 96.213 -DE/DX = 0.0 ! ! A58 A(1,12,13) 109.363 -DE/DX = 0.0 ! ! A59 A(2,12,6) 59.46 -DE/DX = 0.0 ! ! A60 A(2,12,7) 54.8216 -DE/DX = 0.0 ! ! A61 A(2,12,10) 106.9302 -DE/DX = 0.0 ! ! A62 A(2,12,13) 86.7645 -DE/DX = 0.0 ! ! A63 A(6,12,13) 109.3476 -DE/DX = 0.0 ! ! A64 A(6,12,14) 96.2196 -DE/DX = 0.0 ! ! A65 A(7,12,13) 86.7456 -DE/DX = 0.0 ! ! A66 A(7,12,14) 106.9298 -DE/DX = 0.0 ! ! A67 A(10,12,13) 118.1686 -DE/DX = 0.0 ! ! A68 A(10,12,14) 120.508 -DE/DX = 0.0 ! ! A69 A(13,12,14) 118.172 -DE/DX = 0.0 ! ! A70 A(2,14,3) 43.5965 -DE/DX = 0.0 ! ! A71 A(2,14,4) 49.2412 -DE/DX = 0.0 ! ! A72 A(2,14,15) 122.6529 -DE/DX = 0.0 ! ! A73 A(2,14,16) 85.5355 -DE/DX = 0.0 ! ! A74 A(3,14,4) 48.7984 -DE/DX = 0.0 ! ! A75 A(3,14,12) 127.3507 -DE/DX = 0.0 ! ! A76 A(3,14,15) 82.2257 -DE/DX = 0.0 ! ! A77 A(3,14,16) 87.1062 -DE/DX = 0.0 ! ! A78 A(4,14,12) 83.7803 -DE/DX = 0.0 ! ! A79 A(4,14,16) 131.0853 -DE/DX = 0.0 ! ! A80 A(12,14,15) 118.8763 -DE/DX = 0.0 ! ! A81 A(12,14,16) 118.9968 -DE/DX = 0.0 ! ! A82 A(15,14,16) 113.8152 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5761 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8527 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -79.5541 -DE/DX = 0.0 ! ! D4 D(2,1,4,11) -99.9373 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 18.1806 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 177.7519 -DE/DX = 0.0 ! ! D7 D(3,1,4,10) 134.0504 -DE/DX = 0.0 ! ! D8 D(3,1,4,11) 113.6672 -DE/DX = 0.0 ! ! D9 D(12,1,4,5) -115.8766 -DE/DX = 0.0 ! ! D10 D(12,1,4,6) 43.6947 -DE/DX = 0.0 ! ! D11 D(12,1,4,10) -0.0068 -DE/DX = 0.0 ! ! D12 D(12,1,4,11) -20.3899 -DE/DX = 0.0 ! ! D13 D(16,1,4,5) -92.3268 -DE/DX = 0.0 ! ! D14 D(16,1,4,6) 67.2445 -DE/DX = 0.0 ! ! D15 D(16,1,4,10) 23.543 -DE/DX = 0.0 ! ! D16 D(16,1,4,11) 3.1599 -DE/DX = 0.0 ! ! D17 D(3,1,12,6) -146.0778 -DE/DX = 0.0 ! ! D18 D(3,1,12,7) -172.3688 -DE/DX = 0.0 ! ! D19 D(3,1,12,10) -123.4855 -DE/DX = 0.0 ! ! D20 D(3,1,12,13) 113.7229 -DE/DX = 0.0 ! ! D21 D(4,1,12,6) -22.5792 -DE/DX = 0.0 ! ! D22 D(4,1,12,7) -48.8702 -DE/DX = 0.0 ! ! D23 D(4,1,12,10) 0.013 -DE/DX = 0.0 ! ! D24 D(4,1,12,13) -122.7785 -DE/DX = 0.0 ! ! D25 D(15,1,12,6) -118.683 -DE/DX = 0.0 ! ! D26 D(15,1,12,7) -144.974 -DE/DX = 0.0 ! ! D27 D(15,1,12,10) -96.0907 -DE/DX = 0.0 ! ! D28 D(15,1,12,13) 141.1177 -DE/DX = 0.0 ! ! D29 D(16,1,12,6) -177.6089 -DE/DX = 0.0 ! ! D30 D(16,1,12,7) 156.1 -DE/DX = 0.0 ! ! D31 D(16,1,12,10) -155.0167 -DE/DX = 0.0 ! ! D32 D(16,1,12,13) 82.1917 -DE/DX = 0.0 ! ! D33 D(1,2,12,14) 51.754 -DE/DX = 0.0 ! ! D34 D(1,4,6,7) 35.8238 -DE/DX = 0.0 ! ! D35 D(1,4,6,8) -177.7697 -DE/DX = 0.0 ! ! D36 D(1,4,6,9) -67.283 -DE/DX = 0.0 ! ! D37 D(1,4,6,12) -43.6973 -DE/DX = 0.0 ! ! D38 D(5,4,6,7) -164.6042 -DE/DX = 0.0 ! ! D39 D(5,4,6,8) -18.1977 -DE/DX = 0.0 ! ! D40 D(5,4,6,9) 92.2889 -DE/DX = 0.0 ! ! D41 D(5,4,6,12) 115.8746 -DE/DX = 0.0 ! ! D42 D(14,4,6,7) 79.5131 -DE/DX = 0.0 ! ! D43 D(14,4,6,8) -134.0803 -DE/DX = 0.0 ! ! D44 D(14,4,6,9) -23.5937 -DE/DX = 0.0 ! ! D45 D(14,4,6,12) -0.008 -DE/DX = 0.0 ! ! D46 D(15,4,6,7) 99.8877 -DE/DX = 0.0 ! ! D47 D(15,4,6,8) -113.7058 -DE/DX = 0.0 ! ! D48 D(15,4,6,9) -3.2192 -DE/DX = 0.0 ! ! D49 D(15,4,6,12) 20.3665 -DE/DX = 0.0 ! ! D50 D(1,4,10,7) 96.078 -DE/DX = 0.0 ! ! D51 D(1,4,10,8) 155.0027 -DE/DX = 0.0 ! ! D52 D(1,4,10,9) 123.5257 -DE/DX = 0.0 ! ! D53 D(1,4,10,12) 0.013 -DE/DX = 0.0 ! ! D54 D(5,4,10,7) -141.1307 -DE/DX = 0.0 ! ! D55 D(5,4,10,8) -82.2059 -DE/DX = 0.0 ! ! D56 D(5,4,10,9) -113.6829 -DE/DX = 0.0 ! ! D57 D(5,4,10,12) 122.8044 -DE/DX = 0.0 ! ! D58 D(14,4,10,7) 118.6428 -DE/DX = 0.0 ! ! D59 D(14,4,10,8) 177.5675 -DE/DX = 0.0 ! ! D60 D(14,4,10,9) 146.0905 -DE/DX = 0.0 ! ! D61 D(14,4,10,12) 22.5778 -DE/DX = 0.0 ! ! D62 D(15,4,10,7) 144.9302 -DE/DX = 0.0 ! ! D63 D(15,4,10,8) -156.145 -DE/DX = 0.0 ! ! D64 D(15,4,10,9) 172.378 -DE/DX = 0.0 ! ! D65 D(15,4,10,12) 48.8653 -DE/DX = 0.0 ! ! D66 D(5,4,14,2) 141.1208 -DE/DX = 0.0 ! ! D67 D(5,4,14,3) 82.1949 -DE/DX = 0.0 ! ! D68 D(5,4,14,12) -122.7745 -DE/DX = 0.0 ! ! D69 D(5,4,14,16) 113.7258 -DE/DX = 0.0 ! ! D70 D(6,4,14,2) -96.0893 -DE/DX = 0.0 ! ! D71 D(6,4,14,3) -155.0152 -DE/DX = 0.0 ! ! D72 D(6,4,14,12) 0.0154 -DE/DX = 0.0 ! ! D73 D(6,4,14,16) -123.4843 -DE/DX = 0.0 ! ! D74 D(10,4,14,2) -118.6825 -DE/DX = 0.0 ! ! D75 D(10,4,14,3) -177.6085 -DE/DX = 0.0 ! ! D76 D(10,4,14,12) -22.5778 -DE/DX = 0.0 ! ! D77 D(10,4,14,16) -146.0775 -DE/DX = 0.0 ! ! D78 D(11,4,14,2) -144.9734 -DE/DX = 0.0 ! ! D79 D(11,4,14,3) 156.1006 -DE/DX = 0.0 ! ! D80 D(11,4,14,12) -48.8687 -DE/DX = 0.0 ! ! D81 D(11,4,14,16) -172.3685 -DE/DX = 0.0 ! ! D82 D(14,4,15,1) -51.755 -DE/DX = 0.0 ! ! D83 D(10,6,11,4) -116.28 -DE/DX = 0.0 ! ! D84 D(4,6,12,1) 22.5793 -DE/DX = 0.0 ! ! D85 D(4,6,12,2) 48.8668 -DE/DX = 0.0 ! ! D86 D(4,6,12,13) 122.8085 -DE/DX = 0.0 ! ! D87 D(4,6,12,14) 0.0154 -DE/DX = 0.0 ! ! D88 D(8,6,12,1) 146.0908 -DE/DX = 0.0 ! ! D89 D(8,6,12,2) 172.3783 -DE/DX = 0.0 ! ! D90 D(8,6,12,13) -113.68 -DE/DX = 0.0 ! ! D91 D(8,6,12,14) 123.5269 -DE/DX = 0.0 ! ! D92 D(9,6,12,1) 177.5679 -DE/DX = 0.0 ! ! D93 D(9,6,12,2) -156.1445 -DE/DX = 0.0 ! ! D94 D(9,6,12,13) -82.2028 -DE/DX = 0.0 ! ! D95 D(9,6,12,14) 155.0041 -DE/DX = 0.0 ! ! D96 D(11,6,12,1) 118.6432 -DE/DX = 0.0 ! ! D97 D(11,6,12,2) 144.9307 -DE/DX = 0.0 ! ! D98 D(11,6,12,13) -141.1275 -DE/DX = 0.0 ! ! D99 D(11,6,12,14) 96.0794 -DE/DX = 0.0 ! ! D100 D(6,7,10,12) 116.2806 -DE/DX = 0.0 ! ! D101 D(4,10,12,1) -0.0068 -DE/DX = 0.0 ! ! D102 D(4,10,12,2) 20.3678 -DE/DX = 0.0 ! ! D103 D(4,10,12,13) 115.8813 -DE/DX = 0.0 ! ! D104 D(4,10,12,14) -43.6943 -DE/DX = 0.0 ! ! D105 D(8,10,12,1) -23.5923 -DE/DX = 0.0 ! ! D106 D(8,10,12,2) -3.2177 -DE/DX = 0.0 ! ! D107 D(8,10,12,13) 92.2957 -DE/DX = 0.0 ! ! D108 D(8,10,12,14) -67.2798 -DE/DX = 0.0 ! ! D109 D(9,10,12,1) -134.0825 -DE/DX = 0.0 ! ! D110 D(9,10,12,2) -113.7079 -DE/DX = 0.0 ! ! D111 D(9,10,12,13) -18.1945 -DE/DX = 0.0 ! ! D112 D(9,10,12,14) -177.77 -DE/DX = 0.0 ! ! D113 D(11,10,12,1) 79.5124 -DE/DX = 0.0 ! ! D114 D(11,10,12,2) 99.887 -DE/DX = 0.0 ! ! D115 D(11,10,12,13) -164.5995 -DE/DX = 0.0 ! ! D116 D(11,10,12,14) 35.8249 -DE/DX = 0.0 ! ! D117 D(6,12,14,3) 23.5416 -DE/DX = 0.0 ! ! D118 D(6,12,14,4) -0.008 -DE/DX = 0.0 ! ! D119 D(6,12,14,15) -79.5534 -DE/DX = 0.0 ! ! D120 D(6,12,14,16) 134.0523 -DE/DX = 0.0 ! ! D121 D(7,12,14,3) 3.1584 -DE/DX = 0.0 ! ! D122 D(7,12,14,4) -20.3912 -DE/DX = 0.0 ! ! D123 D(7,12,14,15) -99.9366 -DE/DX = 0.0 ! ! D124 D(7,12,14,16) 113.6691 -DE/DX = 0.0 ! ! D125 D(10,12,14,3) 67.2413 -DE/DX = 0.0 ! ! D126 D(10,12,14,4) 43.6916 -DE/DX = 0.0 ! ! D127 D(10,12,14,15) -35.8538 -DE/DX = 0.0 ! ! D128 D(10,12,14,16) 177.7519 -DE/DX = 0.0 ! ! D129 D(13,12,14,3) -92.3336 -DE/DX = 0.0 ! ! D130 D(13,12,14,4) -115.8832 -DE/DX = 0.0 ! ! D131 D(13,12,14,15) 164.5713 -DE/DX = 0.0 ! ! D132 D(13,12,14,16) 18.1771 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020395 -0.087637 -0.003975 2 1 0 -0.005971 -0.044768 1.069299 3 1 0 0.957001 -0.060109 -0.453076 4 6 0 -1.090241 0.481094 -0.683836 5 1 0 -0.983696 0.660685 -1.739255 6 6 0 -2.373548 0.422340 -0.154830 7 1 0 -2.499786 0.495225 0.909452 8 1 0 -3.189800 0.838836 -0.718752 9 1 0 -3.769172 -1.576481 0.151415 10 6 0 -2.791590 -1.548725 -0.297257 11 1 0 -2.805514 -1.591191 -1.370545 12 6 0 -1.721958 -2.117462 0.382898 13 1 0 -1.828878 -2.297087 1.438272 14 6 0 -0.438478 -2.058737 -0.145751 15 1 0 -0.311907 -2.132122 -1.209969 16 1 0 0.377620 -2.475000 0.418572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.075989 1.801437 0.000000 4 C 1.389329 2.127359 2.130105 0.000000 5 H 2.121115 3.056401 2.437233 1.075878 0.000000 6 C 2.412502 2.705939 3.378501 1.389309 2.121061 7 H 2.705820 2.556611 3.756895 2.127342 3.056395 8 H 3.378518 3.756947 4.251428 2.130105 2.437223 9 H 4.036600 4.165374 5.000151 3.479646 4.042081 10 C 3.146477 3.448048 4.036358 2.676602 3.198332 11 H 3.447474 4.022649 4.164430 2.776346 2.919916 12 C 2.676786 2.777017 3.479709 2.879146 3.573047 13 H 3.198806 2.920972 4.042572 3.573125 4.422604 14 C 2.019933 2.391544 2.456893 2.676765 3.198714 15 H 2.391510 3.105754 2.544848 2.776962 2.920825 16 H 2.456923 2.544920 2.631948 3.479715 4.042514 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075985 1.801453 0.000000 9 H 2.456998 2.545177 2.631847 0.000000 10 C 2.019936 2.391448 2.456965 1.075985 0.000000 11 H 2.391415 3.105637 2.545101 1.801448 1.074218 12 C 2.676624 2.776402 3.479639 2.130101 1.389310 13 H 3.198425 2.920064 4.042137 2.437215 2.121066 14 C 3.146478 3.447487 4.036586 3.378521 2.412509 15 H 3.448037 4.022650 4.165351 3.756965 2.705960 16 H 4.036372 4.164453 5.000150 4.251423 3.378504 11 12 13 14 15 11 H 0.000000 12 C 2.127350 0.000000 13 H 3.056397 1.075877 0.000000 14 C 2.705842 1.389331 2.121121 0.000000 15 H 2.556651 2.127365 3.056402 1.074228 0.000000 16 H 3.756914 2.130102 2.437227 1.075989 1.801433 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 0.976838 1.206280 -0.256565 2 1 0 0.822497 1.278543 -1.317188 3 1 0 1.300827 2.125660 0.198981 4 6 0 1.412595 -0.000066 0.277365 5 1 0 1.803281 -0.000246 1.279801 6 6 0 0.976765 -1.206222 -0.256882 7 1 0 0.821965 -1.278068 -1.317456 8 1 0 1.300905 -2.125768 0.198214 9 1 0 -1.300914 -2.125772 -0.198213 10 6 0 -0.976745 -1.206231 0.256872 11 1 0 -0.821905 -1.278093 1.317440 12 6 0 -1.412609 -0.000074 -0.277350 13 1 0 -1.803402 -0.000257 -1.279743 14 6 0 -0.976834 1.206278 0.256555 15 1 0 -0.822453 1.278558 1.317172 16 1 0 -1.300860 2.125651 -0.198982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904666 4.0347472 2.4718346 ********************************************************************** 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61257 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95874 2.00076 2.28258 2.30807 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373405 0.397046 0.387646 0.438444 -0.042436 -0.112799 2 H 0.397046 0.474413 -0.024078 -0.049699 0.002277 0.000549 3 H 0.387646 -0.024078 0.471751 -0.044482 -0.002382 0.003386 4 C 0.438444 -0.049699 -0.044482 5.303562 0.407689 0.438462 5 H -0.042436 0.002277 -0.002382 0.407689 0.468937 -0.042447 6 C -0.112799 0.000549 0.003386 0.438462 -0.042447 5.373477 7 H 0.000552 0.001855 -0.000042 -0.049700 0.002277 0.397048 8 H 0.003386 -0.000042 -0.000062 -0.044479 -0.002381 0.387651 9 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010556 10 C -0.018448 0.000461 0.000187 -0.055860 0.000217 0.093251 11 H 0.000462 -0.000005 -0.000011 -0.006391 0.000402 -0.021057 12 C -0.055833 -0.006382 0.001084 -0.052678 0.000011 -0.055855 13 H 0.000220 0.000401 -0.000017 0.000011 0.000004 0.000217 14 C 0.093291 -0.021046 -0.010561 -0.055837 0.000220 -0.018448 15 H -0.021049 0.000963 -0.000567 -0.006384 0.000401 0.000461 16 H -0.010559 -0.000567 -0.000291 0.001084 -0.000017 0.000187 7 8 9 10 11 12 1 C 0.000552 0.003386 0.000187 -0.018448 0.000462 -0.055833 2 H 0.001855 -0.000042 -0.000011 0.000461 -0.000005 -0.006382 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001084 4 C -0.049700 -0.044479 0.001084 -0.055860 -0.006391 -0.052678 5 H 0.002277 -0.002381 -0.000017 0.000217 0.000402 0.000011 6 C 0.397048 0.387651 -0.010556 0.093251 -0.021057 -0.055855 7 H 0.474408 -0.024072 -0.000567 -0.021053 0.000964 -0.006390 8 H -0.024072 0.471722 -0.000291 -0.010559 -0.000567 0.001084 9 H -0.000567 -0.000291 0.471725 0.387651 -0.024074 -0.044480 10 C -0.021053 -0.010559 0.387651 5.373477 0.397049 0.438461 11 H 0.000964 -0.000567 -0.024074 0.397049 0.474413 -0.049700 12 C -0.006390 0.001084 -0.044480 0.438461 -0.049700 5.303555 13 H 0.000402 -0.000017 -0.002381 -0.042446 0.002277 0.407689 14 C 0.000462 0.000187 0.003386 -0.112796 0.000552 0.438443 15 H -0.000005 -0.000011 -0.000042 0.000550 0.001854 -0.049698 16 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044483 13 14 15 16 1 C 0.000220 0.093291 -0.021049 -0.010559 2 H 0.000401 -0.021046 0.000963 -0.000567 3 H -0.000017 -0.010561 -0.000567 -0.000291 4 C 0.000011 -0.055837 -0.006384 0.001084 5 H 0.000004 0.000220 0.000401 -0.000017 6 C 0.000217 -0.018448 0.000461 0.000187 7 H 0.000402 0.000462 -0.000005 -0.000011 8 H -0.000017 0.000187 -0.000011 0.000000 9 H -0.002381 0.003386 -0.000042 -0.000062 10 C -0.042446 -0.112796 0.000550 0.003386 11 H 0.002277 0.000552 0.001854 -0.000042 12 C 0.407689 0.438443 -0.049698 -0.044483 13 H 0.468932 -0.042435 0.002276 -0.002382 14 C -0.042435 5.373404 0.397048 0.387646 15 H 0.002276 0.397048 0.474417 -0.024079 16 H -0.002382 0.387646 -0.024079 0.471753 Mulliken atomic charges: 1 1 C -0.433516 2 H 0.223864 3 H 0.218440 4 C -0.224825 5 H 0.207244 6 C -0.433526 7 H 0.223872 8 H 0.218451 9 H 0.218448 10 C -0.433528 11 H 0.223872 12 C -0.224829 13 H 0.207248 14 C -0.433518 15 H 0.223865 16 H 0.218437 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008788 4 C -0.017581 6 C 0.008797 10 C 0.008793 12 C -0.017581 14 C 0.008784 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3845 YY= -35.6400 ZZ= -36.8780 XY= 0.0000 XZ= 2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4170 YY= 3.3275 ZZ= 2.0895 XY= 0.0000 XZ= 2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0021 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0015 XXZ= -0.0007 XZZ= 0.0002 YZZ= 0.0014 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6173 YYYY= -308.2517 ZZZZ= -86.4862 XXXY= -0.0002 XXXZ= 13.2164 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6619 ZZZY= 0.0000 XXYY= -111.4661 XXZZ= -73.4694 YYZZ= -68.8283 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317679380281D+02 E-N=-1.001876171896D+03 KE= 2.312270785592D+02 B after Tr= -2.656967 -1.546222 -0.284300 Rot= -0.082331 0.776501 0.622516 -0.052367 Ang= 189.45 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 H,6,B8,4,A7,1,D6,0 C,6,B9,4,A8,1,D7,0 H,10,B10,6,A9,4,D8,0 C,10,B11,6,A10,4,D9,0 H,12,B12,10,A11,6,D10,0 C,12,B13,10,A12,6,D11,0 H,14,B14,12,A13,10,D12,0 H,14,B15,12,A14,10,D13,0 Variables: B1=1.0742271 B2=1.07598851 B3=1.38932916 B4=1.07587807 B5=1.38930879 B6=1.07421726 B7=1.07598488 B8=2.45699767 B9=2.01993618 B10=1.07421816 B11=1.38931037 B12=1.0758774 B13=1.38933072 B14=1.07422774 B15=1.07598899 A1=113.8157265 A2=118.87589862 A3=118.17156299 A4=120.50763981 A5=118.87682957 A6=118.99923558 A7=127.34010228 A8=101.86378668 A9=96.41375659 A10=101.86495956 A11=118.16860323 A12=120.50799179 A13=118.87633795 A14=118.99682937 D1=-148.05305105 D2=164.57605336 D3=-35.85266165 D4=35.82382533 D5=-177.76965982 D6=-67.28302703 D7=-68.43210762 D8=-66.37330056 D9=54.97263576 D10=91.14621931 D11=-68.42929939 D12=-35.85381092 D13=177.75192015 1\1\GINC-CX1-7-36-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\17-Mar-2011\0\\# o pt=(ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity\\PL1208_ Chair Transition State_unfrozen coordinates\\0,1\C,-0.0203945591,-0.08 76366388,-0.0039754684\H,-0.005970686,-0.0447677538,1.0692989919\H,0.9 570009584,-0.060109269,-0.4530762665\C,-1.0902405854,0.4810939699,-0.6 838361168\H,-0.9836964752,0.6606847401,-1.7392550545\C,-2.3735484198,0 .4223401134,-0.1548296064\H,-2.4997863792,0.4952247207,0.9094516224\H, -3.1897998257,0.8388356884,-0.7187520582\H,-3.7691722468,-1.5764810682 ,0.1514146932\C,-2.7915895431,-1.5487251478,-0.2972568228\H,-2.8055139 179,-1.5911907219,-1.3705449684\C,-1.7219581683,-2.1174620378,0.382897 8518\H,-1.8288778258,-2.2970872941,1.4382722613\C,-0.43847796,-2.05873 67574,-0.1457511265\H,-0.3119074785,-2.132122453,-1.209969008\H,0.3776 201909,-2.4750004936,0.4185720309\\Version=EM64L-G09RevB.01\State=1-A\ HF=-231.619322\RMSD=4.404e-09\RMSF=5.410e-05\Dipole=-0.0000899,0.00000 68,-0.0000008\Quadrupole=2.1741554,-4.0870948,1.9129394,-1.3972554,-0. 0473244,-0.3846657\PG=C01 [X(C6H10)]\\@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 1.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 23:38:18 2011. 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; -------------------------------------------------- PL1208_Chair Transition State_unfrozen coordinates -------------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,-0.0203945591,-0.0876366388,-0.0039754684 H,0,-0.005970686,-0.0447677538,1.0692989919 H,0,0.9570009584,-0.060109269,-0.4530762665 C,0,-1.0902405854,0.4810939699,-0.6838361168 H,0,-0.9836964752,0.6606847401,-1.7392550545 C,0,-2.3735484198,0.4223401134,-0.1548296064 H,0,-2.4997863792,0.4952247207,0.9094516224 H,0,-3.1897998257,0.8388356884,-0.7187520582 H,0,-3.7691722468,-1.5764810682,0.1514146932 C,0,-2.7915895431,-1.5487251478,-0.2972568228 H,0,-2.8055139179,-1.5911907219,-1.3705449684 C,0,-1.7219581683,-2.1174620378,0.3828978518 H,0,-1.8288778258,-2.2970872941,1.4382722613 C,0,-0.43847796,-2.0587367574,-0.1457511265 H,0,-0.3119074785,-2.132122453,-1.209969008 H,0,0.3776201909,-2.4750004936,0.4185720309 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0199 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.3915 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4569 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.777 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3915 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4569 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(4,10) 2.6766 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.7763 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6768 calculate D2E/DX2 analytically ! ! R16 R(4,15) 2.777 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.457 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.0199 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.3914 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.6766 calculate D2E/DX2 analytically ! ! R23 R(7,10) 2.3914 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.7764 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.457 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8157 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8759 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 122.6555 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 82.2282 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.9973 calculate D2E/DX2 analytically ! ! A6 A(3,1,12) 131.083 calculate D2E/DX2 analytically ! ! A7 A(3,1,15) 85.5331 calculate D2E/DX2 analytically ! ! A8 A(3,1,16) 87.1047 calculate D2E/DX2 analytically ! ! A9 A(4,1,12) 83.7795 calculate D2E/DX2 analytically ! ! A10 A(4,1,16) 127.3492 calculate D2E/DX2 analytically ! ! A11 A(12,1,15) 49.2414 calculate D2E/DX2 analytically ! ! A12 A(12,1,16) 48.7979 calculate D2E/DX2 analytically ! ! A13 A(15,1,16) 43.5963 calculate D2E/DX2 analytically ! ! A14 A(1,4,5) 118.1716 calculate D2E/DX2 analytically ! ! A15 A(1,4,6) 120.5076 calculate D2E/DX2 analytically ! ! A16 A(1,4,10) 96.2206 calculate D2E/DX2 analytically ! ! A17 A(1,4,11) 106.932 calculate D2E/DX2 analytically ! ! A18 A(5,4,6) 118.1682 calculate D2E/DX2 analytically ! ! A19 A(5,4,10) 109.3427 calculate D2E/DX2 analytically ! ! A20 A(5,4,11) 86.7402 calculate D2E/DX2 analytically ! ! A21 A(5,4,14) 109.3581 calculate D2E/DX2 analytically ! ! A22 A(5,4,15) 86.7591 calculate D2E/DX2 analytically ! ! A23 A(6,4,14) 96.214 calculate D2E/DX2 analytically ! ! A24 A(6,4,15) 106.9324 calculate D2E/DX2 analytically ! ! A25 A(10,4,14) 53.5711 calculate D2E/DX2 analytically ! ! A26 A(10,4,15) 59.4615 calculate D2E/DX2 analytically ! ! A27 A(11,4,14) 59.4646 calculate D2E/DX2 analytically ! ! A28 A(11,4,15) 54.8237 calculate D2E/DX2 analytically ! ! A29 A(4,6,7) 118.8768 calculate D2E/DX2 analytically ! ! A30 A(4,6,8) 118.9992 calculate D2E/DX2 analytically ! ! A31 A(4,6,9) 127.3401 calculate D2E/DX2 analytically ! ! A32 A(4,6,12) 83.7861 calculate D2E/DX2 analytically ! ! A33 A(7,6,8) 113.8184 calculate D2E/DX2 analytically ! ! A34 A(7,6,9) 82.2389 calculate D2E/DX2 analytically ! ! A35 A(7,6,11) 122.654 calculate D2E/DX2 analytically ! ! A36 A(8,6,9) 87.095 calculate D2E/DX2 analytically ! ! A37 A(8,6,11) 85.5525 calculate D2E/DX2 analytically ! ! A38 A(8,6,12) 131.0913 calculate D2E/DX2 analytically ! ! A39 A(9,6,11) 43.5968 calculate D2E/DX2 analytically ! ! A40 A(9,6,12) 48.7992 calculate D2E/DX2 analytically ! ! A41 A(11,6,12) 49.2439 calculate D2E/DX2 analytically ! ! A42 A(4,10,7) 49.2437 calculate D2E/DX2 analytically ! ! A43 A(4,10,8) 48.7999 calculate D2E/DX2 analytically ! ! A44 A(4,10,9) 131.0938 calculate D2E/DX2 analytically ! ! A45 A(4,10,12) 83.787 calculate D2E/DX2 analytically ! ! A46 A(7,10,8) 43.597 calculate D2E/DX2 analytically ! ! A47 A(7,10,9) 85.5551 calculate D2E/DX2 analytically ! ! A48 A(7,10,11) 122.6513 calculate D2E/DX2 analytically ! ! A49 A(8,10,9) 87.0967 calculate D2E/DX2 analytically ! ! A50 A(8,10,11) 82.2363 calculate D2E/DX2 analytically ! ! A51 A(8,10,12) 127.3418 calculate D2E/DX2 analytically ! ! A52 A(9,10,11) 113.8178 calculate D2E/DX2 analytically ! ! A53 A(9,10,12) 118.9987 calculate D2E/DX2 analytically ! ! A54 A(11,10,12) 118.8773 calculate D2E/DX2 analytically ! ! A55 A(1,12,6) 53.5705 calculate D2E/DX2 analytically ! ! A56 A(1,12,7) 59.4631 calculate D2E/DX2 analytically ! ! A57 A(1,12,10) 96.213 calculate D2E/DX2 analytically ! ! A58 A(1,12,13) 109.363 calculate D2E/DX2 analytically ! ! A59 A(2,12,6) 59.46 calculate D2E/DX2 analytically ! ! A60 A(2,12,7) 54.8216 calculate D2E/DX2 analytically ! ! A61 A(2,12,10) 106.9302 calculate D2E/DX2 analytically ! ! A62 A(2,12,13) 86.7645 calculate D2E/DX2 analytically ! ! A63 A(6,12,13) 109.3476 calculate D2E/DX2 analytically ! ! A64 A(6,12,14) 96.2196 calculate D2E/DX2 analytically ! ! A65 A(7,12,13) 86.7456 calculate D2E/DX2 analytically ! ! A66 A(7,12,14) 106.9298 calculate D2E/DX2 analytically ! ! A67 A(10,12,13) 118.1686 calculate D2E/DX2 analytically ! ! A68 A(10,12,14) 120.508 calculate D2E/DX2 analytically ! ! A69 A(13,12,14) 118.172 calculate D2E/DX2 analytically ! ! A70 A(2,14,3) 43.5965 calculate D2E/DX2 analytically ! ! A71 A(2,14,4) 49.2412 calculate D2E/DX2 analytically ! ! A72 A(2,14,15) 122.6529 calculate D2E/DX2 analytically ! ! A73 A(2,14,16) 85.5355 calculate D2E/DX2 analytically ! ! A74 A(3,14,4) 48.7984 calculate D2E/DX2 analytically ! ! A75 A(3,14,12) 127.3507 calculate D2E/DX2 analytically ! ! A76 A(3,14,15) 82.2257 calculate D2E/DX2 analytically ! ! A77 A(3,14,16) 87.1062 calculate D2E/DX2 analytically ! ! A78 A(4,14,12) 83.7803 calculate D2E/DX2 analytically ! ! A79 A(4,14,16) 131.0853 calculate D2E/DX2 analytically ! ! A80 A(12,14,15) 118.8763 calculate D2E/DX2 analytically ! ! A81 A(12,14,16) 118.9968 calculate D2E/DX2 analytically ! ! A82 A(15,14,16) 113.8152 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5761 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8527 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) -79.5541 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,11) -99.9373 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 18.1806 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 177.7519 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,10) 134.0504 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,11) 113.6672 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,5) -115.8766 calculate D2E/DX2 analytically ! ! D10 D(12,1,4,6) 43.6947 calculate D2E/DX2 analytically ! ! D11 D(12,1,4,10) -0.0068 calculate D2E/DX2 analytically ! ! D12 D(12,1,4,11) -20.3899 calculate D2E/DX2 analytically ! ! D13 D(16,1,4,5) -92.3268 calculate D2E/DX2 analytically ! ! D14 D(16,1,4,6) 67.2445 calculate D2E/DX2 analytically ! ! D15 D(16,1,4,10) 23.543 calculate D2E/DX2 analytically ! ! D16 D(16,1,4,11) 3.1599 calculate D2E/DX2 analytically ! ! D17 D(3,1,12,6) -146.0778 calculate D2E/DX2 analytically ! ! D18 D(3,1,12,7) -172.3688 calculate D2E/DX2 analytically ! ! D19 D(3,1,12,10) -123.4855 calculate D2E/DX2 analytically ! ! D20 D(3,1,12,13) 113.7229 calculate D2E/DX2 analytically ! ! D21 D(4,1,12,6) -22.5792 calculate D2E/DX2 analytically ! ! D22 D(4,1,12,7) -48.8702 calculate D2E/DX2 analytically ! ! D23 D(4,1,12,10) 0.013 calculate D2E/DX2 analytically ! ! D24 D(4,1,12,13) -122.7785 calculate D2E/DX2 analytically ! ! D25 D(15,1,12,6) -118.683 calculate D2E/DX2 analytically ! ! D26 D(15,1,12,7) -144.974 calculate D2E/DX2 analytically ! ! D27 D(15,1,12,10) -96.0907 calculate D2E/DX2 analytically ! ! D28 D(15,1,12,13) 141.1177 calculate D2E/DX2 analytically ! ! D29 D(16,1,12,6) -177.6089 calculate D2E/DX2 analytically ! ! D30 D(16,1,12,7) 156.1 calculate D2E/DX2 analytically ! ! D31 D(16,1,12,10) -155.0167 calculate D2E/DX2 analytically ! ! D32 D(16,1,12,13) 82.1917 calculate D2E/DX2 analytically ! ! D33 D(1,2,12,14) 51.754 calculate D2E/DX2 analytically ! ! D34 D(1,4,6,7) 35.8238 calculate D2E/DX2 analytically ! ! D35 D(1,4,6,8) -177.7697 calculate D2E/DX2 analytically ! ! D36 D(1,4,6,9) -67.283 calculate D2E/DX2 analytically ! ! D37 D(1,4,6,12) -43.6973 calculate D2E/DX2 analytically ! ! D38 D(5,4,6,7) -164.6042 calculate D2E/DX2 analytically ! ! D39 D(5,4,6,8) -18.1977 calculate D2E/DX2 analytically ! ! D40 D(5,4,6,9) 92.2889 calculate D2E/DX2 analytically ! ! D41 D(5,4,6,12) 115.8746 calculate D2E/DX2 analytically ! ! D42 D(14,4,6,7) 79.5131 calculate D2E/DX2 analytically ! ! D43 D(14,4,6,8) -134.0803 calculate D2E/DX2 analytically ! ! D44 D(14,4,6,9) -23.5937 calculate D2E/DX2 analytically ! ! D45 D(14,4,6,12) -0.008 calculate D2E/DX2 analytically ! ! D46 D(15,4,6,7) 99.8877 calculate D2E/DX2 analytically ! ! D47 D(15,4,6,8) -113.7058 calculate D2E/DX2 analytically ! ! D48 D(15,4,6,9) -3.2192 calculate D2E/DX2 analytically ! ! D49 D(15,4,6,12) 20.3665 calculate D2E/DX2 analytically ! ! D50 D(1,4,10,7) 96.078 calculate D2E/DX2 analytically ! ! D51 D(1,4,10,8) 155.0027 calculate D2E/DX2 analytically ! ! D52 D(1,4,10,9) 123.5257 calculate D2E/DX2 analytically ! ! D53 D(1,4,10,12) 0.013 calculate D2E/DX2 analytically ! ! D54 D(5,4,10,7) -141.1307 calculate D2E/DX2 analytically ! ! D55 D(5,4,10,8) -82.2059 calculate D2E/DX2 analytically ! ! D56 D(5,4,10,9) -113.6829 calculate D2E/DX2 analytically ! ! D57 D(5,4,10,12) 122.8044 calculate D2E/DX2 analytically ! ! D58 D(14,4,10,7) 118.6428 calculate D2E/DX2 analytically ! ! D59 D(14,4,10,8) 177.5675 calculate D2E/DX2 analytically ! ! D60 D(14,4,10,9) 146.0905 calculate D2E/DX2 analytically ! ! D61 D(14,4,10,12) 22.5778 calculate D2E/DX2 analytically ! ! D62 D(15,4,10,7) 144.9302 calculate D2E/DX2 analytically ! ! D63 D(15,4,10,8) -156.145 calculate D2E/DX2 analytically ! ! D64 D(15,4,10,9) 172.378 calculate D2E/DX2 analytically ! ! D65 D(15,4,10,12) 48.8653 calculate D2E/DX2 analytically ! ! D66 D(5,4,14,2) 141.1208 calculate D2E/DX2 analytically ! ! D67 D(5,4,14,3) 82.1949 calculate D2E/DX2 analytically ! ! D68 D(5,4,14,12) -122.7745 calculate D2E/DX2 analytically ! ! D69 D(5,4,14,16) 113.7258 calculate D2E/DX2 analytically ! ! D70 D(6,4,14,2) -96.0893 calculate D2E/DX2 analytically ! ! D71 D(6,4,14,3) -155.0152 calculate D2E/DX2 analytically ! ! D72 D(6,4,14,12) 0.0154 calculate D2E/DX2 analytically ! ! D73 D(6,4,14,16) -123.4843 calculate D2E/DX2 analytically ! ! D74 D(10,4,14,2) -118.6825 calculate D2E/DX2 analytically ! ! D75 D(10,4,14,3) -177.6085 calculate D2E/DX2 analytically ! ! D76 D(10,4,14,12) -22.5778 calculate D2E/DX2 analytically ! ! D77 D(10,4,14,16) -146.0775 calculate D2E/DX2 analytically ! ! D78 D(11,4,14,2) -144.9734 calculate D2E/DX2 analytically ! ! D79 D(11,4,14,3) 156.1006 calculate D2E/DX2 analytically ! ! D80 D(11,4,14,12) -48.8687 calculate D2E/DX2 analytically ! ! D81 D(11,4,14,16) -172.3685 calculate D2E/DX2 analytically ! ! D82 D(14,4,15,1) -51.755 calculate D2E/DX2 analytically ! ! D83 D(10,6,11,4) -116.28 calculate D2E/DX2 analytically ! ! D84 D(4,6,12,1) 22.5793 calculate D2E/DX2 analytically ! ! D85 D(4,6,12,2) 48.8668 calculate D2E/DX2 analytically ! ! D86 D(4,6,12,13) 122.8085 calculate D2E/DX2 analytically ! ! D87 D(4,6,12,14) 0.0154 calculate D2E/DX2 analytically ! ! D88 D(8,6,12,1) 146.0908 calculate D2E/DX2 analytically ! ! D89 D(8,6,12,2) 172.3783 calculate D2E/DX2 analytically ! ! D90 D(8,6,12,13) -113.68 calculate D2E/DX2 analytically ! ! D91 D(8,6,12,14) 123.5269 calculate D2E/DX2 analytically ! ! D92 D(9,6,12,1) 177.5679 calculate D2E/DX2 analytically ! ! D93 D(9,6,12,2) -156.1445 calculate D2E/DX2 analytically ! ! D94 D(9,6,12,13) -82.2028 calculate D2E/DX2 analytically ! ! D95 D(9,6,12,14) 155.0041 calculate D2E/DX2 analytically ! ! D96 D(11,6,12,1) 118.6432 calculate D2E/DX2 analytically ! ! D97 D(11,6,12,2) 144.9307 calculate D2E/DX2 analytically ! ! D98 D(11,6,12,13) -141.1275 calculate D2E/DX2 analytically ! ! D99 D(11,6,12,14) 96.0794 calculate D2E/DX2 analytically ! ! D100 D(6,7,10,12) 116.2806 calculate D2E/DX2 analytically ! ! D101 D(4,10,12,1) -0.0068 calculate D2E/DX2 analytically ! ! D102 D(4,10,12,2) 20.3678 calculate D2E/DX2 analytically ! ! D103 D(4,10,12,13) 115.8813 calculate D2E/DX2 analytically ! ! D104 D(4,10,12,14) -43.6943 calculate D2E/DX2 analytically ! ! D105 D(8,10,12,1) -23.5923 calculate D2E/DX2 analytically ! ! D106 D(8,10,12,2) -3.2177 calculate D2E/DX2 analytically ! ! D107 D(8,10,12,13) 92.2957 calculate D2E/DX2 analytically ! ! D108 D(8,10,12,14) -67.2798 calculate D2E/DX2 analytically ! ! D109 D(9,10,12,1) -134.0825 calculate D2E/DX2 analytically ! ! D110 D(9,10,12,2) -113.7079 calculate D2E/DX2 analytically ! ! D111 D(9,10,12,13) -18.1945 calculate D2E/DX2 analytically ! ! D112 D(9,10,12,14) -177.77 calculate D2E/DX2 analytically ! ! D113 D(11,10,12,1) 79.5124 calculate D2E/DX2 analytically ! ! D114 D(11,10,12,2) 99.887 calculate D2E/DX2 analytically ! ! D115 D(11,10,12,13) -164.5995 calculate D2E/DX2 analytically ! ! D116 D(11,10,12,14) 35.8249 calculate D2E/DX2 analytically ! ! D117 D(6,12,14,3) 23.5416 calculate D2E/DX2 analytically ! ! D118 D(6,12,14,4) -0.008 calculate D2E/DX2 analytically ! ! D119 D(6,12,14,15) -79.5534 calculate D2E/DX2 analytically ! ! D120 D(6,12,14,16) 134.0523 calculate D2E/DX2 analytically ! ! D121 D(7,12,14,3) 3.1584 calculate D2E/DX2 analytically ! ! D122 D(7,12,14,4) -20.3912 calculate D2E/DX2 analytically ! ! D123 D(7,12,14,15) -99.9366 calculate D2E/DX2 analytically ! ! D124 D(7,12,14,16) 113.6691 calculate D2E/DX2 analytically ! ! D125 D(10,12,14,3) 67.2413 calculate D2E/DX2 analytically ! ! D126 D(10,12,14,4) 43.6916 calculate D2E/DX2 analytically ! ! D127 D(10,12,14,15) -35.8538 calculate D2E/DX2 analytically ! ! D128 D(10,12,14,16) 177.7519 calculate D2E/DX2 analytically ! ! D129 D(13,12,14,3) -92.3336 calculate D2E/DX2 analytically ! ! D130 D(13,12,14,4) -115.8832 calculate D2E/DX2 analytically ! ! D131 D(13,12,14,15) 164.5713 calculate D2E/DX2 analytically ! ! D132 D(13,12,14,16) 18.1771 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 -0.020395 -0.087637 -0.003975 2 1 0 -0.005971 -0.044768 1.069299 3 1 0 0.957001 -0.060109 -0.453076 4 6 0 -1.090241 0.481094 -0.683836 5 1 0 -0.983696 0.660685 -1.739255 6 6 0 -2.373548 0.422340 -0.154830 7 1 0 -2.499786 0.495225 0.909452 8 1 0 -3.189800 0.838836 -0.718752 9 1 0 -3.769172 -1.576481 0.151415 10 6 0 -2.791590 -1.548725 -0.297257 11 1 0 -2.805514 -1.591191 -1.370545 12 6 0 -1.721958 -2.117462 0.382898 13 1 0 -1.828878 -2.297087 1.438272 14 6 0 -0.438478 -2.058737 -0.145751 15 1 0 -0.311907 -2.132122 -1.209969 16 1 0 0.377620 -2.475000 0.418572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.075989 1.801437 0.000000 4 C 1.389329 2.127359 2.130105 0.000000 5 H 2.121115 3.056401 2.437233 1.075878 0.000000 6 C 2.412502 2.705939 3.378501 1.389309 2.121061 7 H 2.705820 2.556611 3.756895 2.127342 3.056395 8 H 3.378518 3.756947 4.251428 2.130105 2.437223 9 H 4.036600 4.165374 5.000151 3.479646 4.042081 10 C 3.146477 3.448048 4.036358 2.676602 3.198332 11 H 3.447474 4.022649 4.164430 2.776346 2.919916 12 C 2.676786 2.777017 3.479709 2.879146 3.573047 13 H 3.198806 2.920972 4.042572 3.573125 4.422604 14 C 2.019933 2.391544 2.456893 2.676765 3.198714 15 H 2.391510 3.105754 2.544848 2.776962 2.920825 16 H 2.456923 2.544920 2.631948 3.479715 4.042514 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075985 1.801453 0.000000 9 H 2.456998 2.545177 2.631847 0.000000 10 C 2.019936 2.391448 2.456965 1.075985 0.000000 11 H 2.391415 3.105637 2.545101 1.801448 1.074218 12 C 2.676624 2.776402 3.479639 2.130101 1.389310 13 H 3.198425 2.920064 4.042137 2.437215 2.121066 14 C 3.146478 3.447487 4.036586 3.378521 2.412509 15 H 3.448037 4.022650 4.165351 3.756965 2.705960 16 H 4.036372 4.164453 5.000150 4.251423 3.378504 11 12 13 14 15 11 H 0.000000 12 C 2.127350 0.000000 13 H 3.056397 1.075877 0.000000 14 C 2.705842 1.389331 2.121121 0.000000 15 H 2.556651 2.127365 3.056402 1.074228 0.000000 16 H 3.756914 2.130102 2.437227 1.075989 1.801433 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 0.976838 1.206280 -0.256565 2 1 0 0.822497 1.278543 -1.317188 3 1 0 1.300827 2.125660 0.198981 4 6 0 1.412595 -0.000066 0.277365 5 1 0 1.803281 -0.000246 1.279801 6 6 0 0.976765 -1.206222 -0.256882 7 1 0 0.821965 -1.278068 -1.317456 8 1 0 1.300905 -2.125768 0.198214 9 1 0 -1.300914 -2.125772 -0.198213 10 6 0 -0.976745 -1.206231 0.256872 11 1 0 -0.821905 -1.278093 1.317440 12 6 0 -1.412609 -0.000074 -0.277350 13 1 0 -1.803402 -0.000257 -1.279743 14 6 0 -0.976834 1.206278 0.256555 15 1 0 -0.822453 1.278558 1.317172 16 1 0 -1.300860 2.125651 -0.198982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904666 4.0347472 2.4718346 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 231.7679380281 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 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=4687320. SCF Done: E(RHF) = -231.619321992 A.U. after 1 cycles Convg = 0.1922D-08 -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 3.37D+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= 1.73D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-03 2.55D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-05 3.27D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.00D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.63D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.12D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-11 9.17D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.44D-12 3.44D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-14 7.90D-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= 6.97D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.19D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.24D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.86D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.92D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-08. Inverted reduced A of dimension 299 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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10058 -1.03224 -0.95531 -0.87203 Alpha occ. eigenvalues -- -0.76465 -0.74767 -0.65468 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57224 -0.52889 -0.50787 -0.50748 -0.50298 Alpha occ. eigenvalues -- -0.47908 -0.33722 -0.28106 Alpha virt. eigenvalues -- 0.14401 0.20689 0.28005 0.28797 0.30966 Alpha virt. eigenvalues -- 0.32786 0.33098 0.34114 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57358 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98264 1.06945 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12108 1.14715 1.20023 Alpha virt. eigenvalues -- 1.26128 1.28947 1.29564 1.31543 1.33174 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40639 1.41958 1.43379 Alpha virt. eigenvalues -- 1.45961 1.48841 1.61257 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77697 1.95874 2.00076 2.28258 2.30807 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373405 0.397046 0.387646 0.438444 -0.042436 -0.112799 2 H 0.397046 0.474413 -0.024078 -0.049699 0.002277 0.000549 3 H 0.387646 -0.024078 0.471751 -0.044482 -0.002382 0.003386 4 C 0.438444 -0.049699 -0.044482 5.303562 0.407689 0.438461 5 H -0.042436 0.002277 -0.002382 0.407689 0.468937 -0.042447 6 C -0.112799 0.000549 0.003386 0.438461 -0.042447 5.373478 7 H 0.000552 0.001855 -0.000042 -0.049700 0.002277 0.397048 8 H 0.003386 -0.000042 -0.000062 -0.044479 -0.002381 0.387651 9 H 0.000187 -0.000011 0.000000 0.001084 -0.000017 -0.010556 10 C -0.018448 0.000461 0.000187 -0.055860 0.000217 0.093251 11 H 0.000462 -0.000005 -0.000011 -0.006391 0.000402 -0.021057 12 C -0.055833 -0.006382 0.001084 -0.052678 0.000011 -0.055855 13 H 0.000220 0.000401 -0.000017 0.000011 0.000004 0.000217 14 C 0.093291 -0.021046 -0.010561 -0.055837 0.000220 -0.018448 15 H -0.021049 0.000963 -0.000567 -0.006384 0.000401 0.000461 16 H -0.010559 -0.000567 -0.000291 0.001084 -0.000017 0.000187 7 8 9 10 11 12 1 C 0.000552 0.003386 0.000187 -0.018448 0.000462 -0.055833 2 H 0.001855 -0.000042 -0.000011 0.000461 -0.000005 -0.006382 3 H -0.000042 -0.000062 0.000000 0.000187 -0.000011 0.001084 4 C -0.049700 -0.044479 0.001084 -0.055860 -0.006391 -0.052678 5 H 0.002277 -0.002381 -0.000017 0.000217 0.000402 0.000011 6 C 0.397048 0.387651 -0.010556 0.093251 -0.021057 -0.055855 7 H 0.474408 -0.024072 -0.000567 -0.021053 0.000964 -0.006390 8 H -0.024072 0.471722 -0.000291 -0.010559 -0.000567 0.001084 9 H -0.000567 -0.000291 0.471725 0.387651 -0.024074 -0.044480 10 C -0.021053 -0.010559 0.387651 5.373477 0.397049 0.438461 11 H 0.000964 -0.000567 -0.024074 0.397049 0.474413 -0.049700 12 C -0.006390 0.001084 -0.044480 0.438461 -0.049700 5.303555 13 H 0.000402 -0.000017 -0.002381 -0.042446 0.002277 0.407689 14 C 0.000462 0.000187 0.003386 -0.112796 0.000552 0.438443 15 H -0.000005 -0.000011 -0.000042 0.000550 0.001854 -0.049698 16 H -0.000011 0.000000 -0.000062 0.003386 -0.000042 -0.044483 13 14 15 16 1 C 0.000220 0.093291 -0.021049 -0.010559 2 H 0.000401 -0.021046 0.000963 -0.000567 3 H -0.000017 -0.010561 -0.000567 -0.000291 4 C 0.000011 -0.055837 -0.006384 0.001084 5 H 0.000004 0.000220 0.000401 -0.000017 6 C 0.000217 -0.018448 0.000461 0.000187 7 H 0.000402 0.000462 -0.000005 -0.000011 8 H -0.000017 0.000187 -0.000011 0.000000 9 H -0.002381 0.003386 -0.000042 -0.000062 10 C -0.042446 -0.112796 0.000550 0.003386 11 H 0.002277 0.000552 0.001854 -0.000042 12 C 0.407689 0.438443 -0.049698 -0.044483 13 H 0.468932 -0.042435 0.002276 -0.002382 14 C -0.042435 5.373404 0.397048 0.387646 15 H 0.002276 0.397048 0.474417 -0.024079 16 H -0.002382 0.387646 -0.024079 0.471753 Mulliken atomic charges: 1 1 C -0.433516 2 H 0.223864 3 H 0.218440 4 C -0.224825 5 H 0.207244 6 C -0.433526 7 H 0.223872 8 H 0.218451 9 H 0.218448 10 C -0.433528 11 H 0.223872 12 C -0.224829 13 H 0.207248 14 C -0.433518 15 H 0.223865 16 H 0.218437 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008788 4 C -0.017581 6 C 0.008797 10 C 0.008793 12 C -0.017581 14 C 0.008784 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084241 2 H -0.009717 3 H 0.018063 4 C -0.212627 5 H 0.027449 6 C 0.084215 7 H -0.009712 8 H 0.018092 9 H 0.018089 10 C 0.084213 11 H -0.009715 12 C -0.212616 13 H 0.027448 14 C 0.084238 15 H -0.009720 16 H 0.018060 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092587 2 H 0.000000 3 H 0.000000 4 C -0.185179 5 H 0.000000 6 C 0.092595 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092587 11 H 0.000000 12 C -0.185168 13 H 0.000000 14 C 0.092578 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8410 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3845 YY= -35.6400 ZZ= -36.8780 XY= 0.0000 XZ= 2.0269 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4170 YY= 3.3275 ZZ= 2.0895 XY= 0.0000 XZ= 2.0269 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0011 YYY= -0.0021 ZZZ= 0.0001 XYY= 0.0000 XXY= -0.0015 XXZ= -0.0007 XZZ= 0.0002 YZZ= 0.0014 YYZ= 0.0001 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6173 YYYY= -308.2517 ZZZZ= -86.4862 XXXY= -0.0002 XXXZ= 13.2164 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 2.6619 ZZZY= 0.0000 XXYY= -111.4661 XXZZ= -73.4694 YYZZ= -68.8283 XXYZ= 0.0000 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317679380281D+02 E-N=-1.001876172381D+03 KE= 2.312270787217D+02 Exact polarizability: 64.169 0.000 70.930 5.817 0.000 49.759 Approx polarizability: 63.902 0.000 69.178 7.410 0.000 45.875 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 --- -818.0430 -4.8252 -4.5512 0.0006 0.0006 0.0007 Low frequencies --- 4.0135 209.4994 396.1887 ****** 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 -- -818.0430 209.4994 396.1887 Red. masses -- 9.8838 2.2185 6.7577 Frc consts -- 3.8970 0.0574 0.6250 IR Inten -- 5.9235 1.5689 0.0000 Raman Activ -- 0.0000 0.0000 16.8068 Depolar (P) -- 0.3550 0.4811 0.3857 Depolar (U) -- 0.5239 0.6497 0.5567 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 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 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 10 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 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 -- 419.2720 421.9475 496.9528 Red. masses -- 4.3764 1.9986 1.8037 Frc consts -- 0.4533 0.2096 0.2624 IR Inten -- 0.0003 6.3617 0.0000 Raman Activ -- 17.1881 0.0010 3.8589 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 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.25 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 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 11 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 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 -- 528.1186 575.0013 876.0975 Red. masses -- 1.5773 2.6391 1.6035 Frc consts -- 0.2592 0.5141 0.7251 IR Inten -- 1.2860 0.0000 172.4124 Raman Activ -- 0.0000 36.2670 0.0013 Depolar (P) -- 0.7455 0.7496 0.7224 Depolar (U) -- 0.8542 0.8569 0.8388 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 2 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.14 -0.03 0.03 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.36 -0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.01 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.32 0.00 -0.17 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 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.37 -0.03 -0.12 10 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.34 0.00 -0.18 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 0.37 0.03 -0.12 10 11 12 A A A Frequencies -- 876.7239 905.2928 909.7322 Red. masses -- 1.3912 1.1817 1.1449 Frc consts -- 0.6300 0.5706 0.5583 IR Inten -- 0.0227 30.2635 0.0000 Raman Activ -- 9.7643 0.0000 0.7446 Depolar (P) -- 0.7211 0.5727 0.7500 Depolar (U) -- 0.8380 0.7283 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 3 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 4 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 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 1 0.30 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 10 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 11 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 15 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 16 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.2538 1086.9815 1097.1769 Red. masses -- 1.2975 1.9489 1.2746 Frc consts -- 0.7942 1.3567 0.9040 IR Inten -- 3.4370 0.0000 38.3522 Raman Activ -- 0.0000 36.7085 0.0000 Depolar (P) -- 0.3090 0.1279 0.5104 Depolar (U) -- 0.4721 0.2268 0.6759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 3 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 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 -0.03 -0.09 0.01 -0.24 0.08 0.05 8 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 0.11 -0.14 -0.20 9 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 0.11 0.14 -0.20 10 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 11 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.24 -0.08 0.05 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 -0.42 0.00 0.16 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 0.01 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5418 1135.3534 1137.5744 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0001 4.3753 2.7741 Raman Activ -- 3.5608 0.0000 0.0000 Depolar (P) -- 0.7500 0.6427 0.2025 Depolar (U) -- 0.8571 0.7825 0.3368 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 3 1 -0.26 0.16 -0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 0.05 9 1 0.26 -0.16 0.10 -0.31 0.26 -0.09 -0.24 0.12 -0.05 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 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 0.05 19 20 21 A A A Frequencies -- 1165.0410 1222.2224 1247.5759 Red. masses -- 1.2570 1.1707 1.2330 Frc consts -- 1.0052 1.0304 1.1307 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 21.0185 12.6295 7.7083 Depolar (P) -- 0.6670 0.0871 0.7500 Depolar (U) -- 0.8002 0.1602 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 -0.16 0.01 0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 3 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 0.01 0.00 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 1 0.40 -0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 10 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 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 -- 1267.3427 1367.9450 1391.4188 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6095 2.1348 IR Inten -- 6.2364 2.9541 0.0000 Raman Activ -- 0.0000 0.0000 23.9097 Depolar (P) -- 0.6605 0.7345 0.2114 Depolar (U) -- 0.7955 0.8470 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 3 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 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 -0.07 -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 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 11 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 0.19 -0.39 0.03 12 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 -0.07 -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 -- 1411.9893 1414.3139 1575.2539 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1675 4.8916 Raman Activ -- 26.1163 0.0004 0.0000 Depolar (P) -- 0.7500 0.7499 0.7425 Depolar (U) -- 0.8571 0.8571 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 3 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 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 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 11 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 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 -- 1605.9667 1677.6863 1679.4072 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2013 11.5277 Raman Activ -- 18.2410 0.0000 0.0000 Depolar (P) -- 0.7500 0.6315 0.7459 Depolar (U) -- 0.8571 0.7741 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 2 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 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 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 10 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 11 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 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 -- 1680.6457 1731.9015 3299.2288 Red. masses -- 1.2184 2.5152 1.0606 Frc consts -- 2.0276 4.4449 6.8016 IR Inten -- 0.0000 0.0000 18.9239 Raman Activ -- 18.7695 3.2956 0.1135 Depolar (P) -- 0.7470 0.7500 0.7498 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.01 0.03 -0.01 2 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.05 -0.01 0.27 3 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.34 -0.17 4 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 5 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 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 0.30 -0.16 9 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.10 -0.30 -0.16 10 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 11 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.24 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 13 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 14 6 0.01 0.06 0.03 0.02 0.11 0.03 0.01 -0.03 -0.01 15 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.05 0.01 0.27 16 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.34 -0.17 34 35 36 A A A Frequencies -- 3299.7837 3303.9737 3306.1585 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0439 0.0047 42.1557 Raman Activ -- 48.7048 146.6130 0.0136 Depolar (P) -- 0.7500 0.2774 0.4092 Depolar (U) -- 0.8571 0.4344 0.5807 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 -0.05 0.02 -0.33 3 1 -0.10 -0.30 -0.16 0.10 0.30 0.15 0.11 0.31 0.16 4 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 5 1 -0.01 0.00 -0.01 -0.15 0.00 -0.36 0.00 0.00 0.00 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 -0.22 0.06 0.02 0.34 8 1 0.11 -0.34 0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 9 1 0.11 0.34 0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 1 -0.06 0.01 -0.33 0.04 -0.01 0.22 -0.06 0.02 -0.34 12 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 13 1 -0.01 0.00 -0.01 0.15 0.00 0.36 0.00 0.00 0.00 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 0.31 0.04 0.01 0.23 0.05 0.02 0.33 16 1 -0.10 0.31 -0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.6771 3319.3256 3372.6063 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4697 IR Inten -- 26.7395 0.0001 6.2023 Raman Activ -- 0.0002 322.4664 0.0075 Depolar (P) -- 0.2868 0.1389 0.6230 Depolar (U) -- 0.4457 0.2439 0.7677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 -0.04 0.01 -0.22 -0.04 0.02 -0.26 0.06 -0.03 0.36 3 1 0.02 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 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 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.08 0.04 0.04 -0.13 0.06 -0.10 0.29 -0.14 9 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 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 -0.22 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.2087 3378.6165 3383.1124 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0004 0.0032 43.2898 Raman Activ -- 124.6623 93.1824 0.0063 Depolar (P) -- 0.6450 0.7500 0.7486 Depolar (U) -- 0.7842 0.8571 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 2 1 0.06 -0.03 0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 3 1 0.09 0.28 0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 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 -0.37 8 1 0.10 -0.29 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 9 1 -0.10 -0.29 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 10 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 11 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 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 -0.35 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.14984 447.29970 730.12215 X 0.99990 0.00000 0.01385 Y 0.00000 1.00000 0.00000 Z -0.01385 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19364 0.11863 Rotational constants (GHZ): 4.59047 4.03475 2.47183 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.7 (Joules/Mol) 95.77432 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.03 603.24 607.09 715.00 (Kelvin) 759.84 827.30 1260.51 1261.41 1302.51 1308.90 1466.48 1563.92 1578.59 1593.50 1633.52 1636.71 1676.23 1758.50 1794.98 1823.42 1968.17 2001.94 2031.54 2034.88 2266.44 2310.62 2413.81 2416.29 2418.07 2491.82 4746.85 4747.65 4753.68 4756.82 4771.95 4775.76 4852.42 4860.48 4861.07 4867.54 Zero-point correction= 0.152626 (Hartree/Particle) Thermal correction to Energy= 0.157985 Thermal correction to Enthalpy= 0.158929 Thermal correction to Gibbs Free Energy= 0.124120 Sum of electronic and zero-point Energies= -231.466696 Sum of electronic and thermal Energies= -231.461337 Sum of electronic and thermal Enthalpies= -231.460393 Sum of electronic and thermal Free Energies= -231.495202 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.137 20.847 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.360 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.894 Vibration 4 0.784 1.423 0.885 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.085 0.495 Q Log10(Q) Ln(Q) Total Bot 0.810407D-57 -57.091297 -131.457569 Total V=0 0.129325D+14 13.111682 30.190763 Vib (Bot) 0.216164D-69 -69.665217 -160.410089 Vib (Bot) 1 0.948242D+00 -0.023081 -0.053146 Vib (Bot) 2 0.451129D+00 -0.345699 -0.796002 Vib (Bot) 3 0.419029D+00 -0.377756 -0.869816 Vib (Bot) 4 0.415520D+00 -0.381408 -0.878224 Vib (Bot) 5 0.331615D+00 -0.479366 -1.103780 Vib (Bot) 6 0.303358D+00 -0.518044 -1.192841 Vib (Bot) 7 0.266337D+00 -0.574568 -1.322991 Vib (V=0) 0.344954D+01 0.537762 1.238242 Vib (V=0) 1 0.157199D+01 0.196450 0.452342 Vib (V=0) 2 0.117344D+01 0.069460 0.159937 Vib (V=0) 3 0.115237D+01 0.061592 0.141820 Vib (V=0) 4 0.115012D+01 0.060743 0.139867 Vib (V=0) 5 0.109997D+01 0.041382 0.095286 Vib (V=0) 6 0.108483D+01 0.035362 0.081423 Vib (V=0) 7 0.106651D+01 0.027966 0.064393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128269D+06 5.108123 11.761887 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025543 0.000044104 0.000059546 2 1 0.000003122 0.000047812 0.000013574 3 1 0.000006444 -0.000022412 -0.000000491 4 6 -0.000035426 -0.000179725 -0.000065041 5 1 0.000022114 0.000093806 0.000023697 6 6 0.000041846 0.000044065 0.000066771 7 1 0.000013343 0.000062816 0.000018235 8 1 -0.000019092 -0.000025850 -0.000004479 9 1 -0.000007076 0.000032966 0.000003221 10 6 0.000027603 -0.000061214 -0.000062952 11 1 -0.000010763 -0.000064144 -0.000017336 12 6 0.000034116 0.000179098 0.000063309 13 1 -0.000015102 -0.000091787 -0.000022578 14 6 -0.000034598 -0.000032642 -0.000063839 15 1 -0.000016333 -0.000045702 -0.000013843 16 1 0.000015346 0.000018808 0.000002208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179725 RMS 0.000054103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029284 RMS 0.000007901 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 --- -0.02856 0.00159 0.00493 0.00597 0.00622 Eigenvalues --- 0.00761 0.00773 0.00811 0.01057 0.01377 Eigenvalues --- 0.01540 0.01626 0.01651 0.01669 0.01719 Eigenvalues --- 0.02068 0.02104 0.02389 0.02418 0.02622 Eigenvalues --- 0.03082 0.03568 0.03666 0.05126 0.06135 Eigenvalues --- 0.06529 0.06977 0.08607 0.19810 0.23520 Eigenvalues --- 0.23617 0.25289 0.26367 0.26499 0.26736 Eigenvalues --- 0.28236 0.29834 0.31273 0.31734 0.32404 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R20 R5 R19 R25 R7 1 -0.30664 0.30365 -0.20124 -0.20123 0.19880 R10 R9 R6 R23 R21 1 0.19879 0.12139 0.12138 -0.11990 -0.11989 Angle between quadratic step and forces= 35.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029148 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.62545 -0.00001 0.00000 -0.00011 -0.00011 2.62534 R4 5.05839 -0.00001 0.00000 -0.00005 -0.00005 5.05834 R5 3.81712 0.00000 0.00000 0.00094 0.00094 3.81806 R6 4.51930 0.00002 0.00000 0.00140 0.00140 4.52070 R7 4.64291 0.00000 0.00000 0.00040 0.00040 4.64331 R8 5.24780 0.00000 0.00000 -0.00027 -0.00027 5.24753 R9 4.51936 0.00002 0.00000 0.00134 0.00134 4.52070 R10 4.64285 0.00000 0.00000 0.00045 0.00045 4.64331 R11 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R12 2.62541 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R13 5.05804 -0.00001 0.00000 0.00030 0.00030 5.05834 R14 5.24653 0.00001 0.00000 0.00100 0.00100 5.24753 R15 5.05835 -0.00001 0.00000 -0.00001 -0.00001 5.05834 R16 5.24770 0.00000 0.00000 -0.00017 -0.00017 5.24753 R17 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R18 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R19 4.64305 0.00000 0.00000 0.00026 0.00026 4.64331 R20 3.81713 0.00001 0.00000 0.00094 0.00094 3.81806 R21 4.51912 0.00003 0.00000 0.00158 0.00158 4.52070 R22 5.05809 -0.00001 0.00000 0.00026 0.00026 5.05834 R23 4.51918 0.00003 0.00000 0.00152 0.00152 4.52070 R24 5.24664 0.00001 0.00000 0.00089 0.00089 5.24753 R25 4.64299 0.00000 0.00000 0.00032 0.00032 4.64331 R26 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R27 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R28 2.62542 -0.00001 0.00000 -0.00008 -0.00008 2.62534 R29 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R30 2.62545 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R31 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R32 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 1.98646 0.00000 0.00000 0.00005 0.00005 1.98651 A2 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474 A3 2.14074 0.00001 0.00000 0.00017 0.00017 2.14092 A4 1.43515 0.00001 0.00000 0.00053 0.00053 1.43568 A5 2.07689 0.00000 0.00000 0.00018 0.00018 2.07707 A6 2.28783 0.00000 0.00000 -0.00020 -0.00020 2.28763 A7 1.49283 0.00000 0.00000 0.00014 0.00014 1.49297 A8 1.52026 -0.00001 0.00000 -0.00045 -0.00045 1.51981 A9 1.46223 0.00000 0.00000 -0.00007 -0.00007 1.46216 A10 2.22266 0.00000 0.00000 -0.00038 -0.00038 2.22228 A11 0.85942 0.00000 0.00000 -0.00012 -0.00012 0.85930 A12 0.85168 0.00000 0.00000 0.00000 0.00000 0.85169 A13 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A14 2.06248 0.00000 0.00000 0.00035 0.00035 2.06283 A15 2.10326 0.00000 0.00000 -0.00011 -0.00011 2.10314 A16 1.67937 0.00000 0.00000 0.00007 0.00007 1.67943 A17 1.86632 0.00000 0.00000 0.00009 0.00009 1.86640 A18 2.06242 0.00001 0.00000 0.00040 0.00040 2.06283 A19 1.90839 0.00001 0.00000 0.00123 0.00123 1.90962 A20 1.51390 0.00001 0.00000 0.00130 0.00130 1.51520 A21 1.90866 0.00001 0.00000 0.00096 0.00096 1.90962 A22 1.51423 0.00001 0.00000 0.00097 0.00097 1.51520 A23 1.67925 0.00000 0.00000 0.00018 0.00018 1.67943 A24 1.86632 0.00000 0.00000 0.00008 0.00008 1.86640 A25 0.93499 0.00000 0.00000 -0.00010 -0.00010 0.93489 A26 1.03780 0.00000 0.00000 -0.00019 -0.00019 1.03761 A27 1.03785 -0.00001 0.00000 -0.00024 -0.00024 1.03761 A28 0.95685 -0.00001 0.00000 -0.00034 -0.00034 0.95651 A29 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A30 2.07693 0.00000 0.00000 0.00015 0.00015 2.07707 A31 2.22250 0.00000 0.00000 -0.00023 -0.00023 2.22228 A32 1.46234 0.00000 0.00000 -0.00019 -0.00019 1.46216 A33 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A34 1.43534 0.00001 0.00000 0.00035 0.00035 1.43568 A35 2.14072 0.00001 0.00000 0.00020 0.00020 2.14092 A36 1.52009 -0.00001 0.00000 -0.00029 -0.00029 1.51981 A37 1.49317 0.00000 0.00000 -0.00020 -0.00020 1.49297 A38 2.28797 -0.00001 0.00000 -0.00034 -0.00034 2.28763 A39 0.76091 0.00000 0.00000 -0.00014 -0.00014 0.76077 A40 0.85171 0.00000 0.00000 -0.00002 -0.00002 0.85169 A41 0.85947 0.00000 0.00000 -0.00017 -0.00017 0.85930 A42 0.85946 0.00000 0.00000 -0.00016 -0.00016 0.85930 A43 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A44 2.28802 -0.00001 0.00000 -0.00039 -0.00039 2.28763 A45 1.46236 0.00000 0.00000 -0.00020 -0.00020 1.46216 A46 0.76091 0.00000 0.00000 -0.00014 -0.00014 0.76077 A47 1.49322 0.00000 0.00000 -0.00024 -0.00024 1.49297 A48 2.14067 0.00001 0.00000 0.00025 0.00025 2.14092 A49 1.52012 -0.00001 0.00000 -0.00032 -0.00032 1.51981 A50 1.43529 0.00001 0.00000 0.00039 0.00039 1.43568 A51 2.22253 0.00000 0.00000 -0.00026 -0.00026 2.22228 A52 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A53 2.07692 0.00000 0.00000 0.00016 0.00016 2.07707 A54 2.07480 0.00000 0.00000 -0.00006 -0.00006 2.07474 A55 0.93498 0.00000 0.00000 -0.00009 -0.00009 0.93489 A56 1.03783 0.00000 0.00000 -0.00022 -0.00022 1.03761 A57 1.67923 0.00000 0.00000 0.00020 0.00020 1.67943 A58 1.90874 0.00001 0.00000 0.00088 0.00088 1.90962 A59 1.03777 0.00000 0.00000 -0.00016 -0.00016 1.03761 A60 0.95682 -0.00001 0.00000 -0.00031 -0.00031 0.95651 A61 1.86628 0.00000 0.00000 0.00012 0.00012 1.86640 A62 1.51433 0.00001 0.00000 0.00087 0.00087 1.51520 A63 1.90848 0.00001 0.00000 0.00115 0.00115 1.90962 A64 1.67935 0.00000 0.00000 0.00009 0.00009 1.67943 A65 1.51400 0.00001 0.00000 0.00120 0.00120 1.51520 A66 1.86628 0.00000 0.00000 0.00013 0.00013 1.86640 A67 2.06243 0.00001 0.00000 0.00040 0.00040 2.06283 A68 2.10326 0.00000 0.00000 -0.00012 -0.00012 2.10314 A69 2.06249 0.00000 0.00000 0.00034 0.00034 2.06283 A70 0.76090 0.00000 0.00000 -0.00013 -0.00013 0.76077 A71 0.85942 0.00000 0.00000 -0.00012 -0.00012 0.85930 A72 2.14070 0.00001 0.00000 0.00022 0.00022 2.14092 A73 1.49288 0.00000 0.00000 0.00010 0.00010 1.49297 A74 0.85169 0.00000 0.00000 -0.00001 -0.00001 0.85169 A75 2.22269 0.00000 0.00000 -0.00041 -0.00041 2.22228 A76 1.43511 0.00001 0.00000 0.00058 0.00058 1.43568 A77 1.52029 -0.00001 0.00000 -0.00048 -0.00048 1.51981 A78 1.46224 0.00000 0.00000 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 23:38:24 2011.