Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41960/Gau-32462.inp -scrdir=/home/scan-user-1/run/41960/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 32463. 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 21-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5361502.cx1/rwf ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=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=9,16=1,25=1,30=1,71=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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4404 0.0002 0.30488 H 1.80391 -0.00025 1.31762 C 1.07009 1.20836 -0.25317 C 1.0706 -1.20764 -0.25412 H 1.35757 2.12953 0.21888 H 0.89577 1.27537 -1.30966 H 1.35862 -2.12897 0.2172 H 0.89468 -1.27446 -1.31045 C -1.44038 -0.00057 -0.30482 H -1.80364 -0.00116 -1.31766 C -1.06988 -1.20822 0.25415 C -1.07086 1.20788 0.25315 H -1.35722 -2.12981 -0.21718 H -0.89444 -1.27475 1.31052 H -1.3587 2.12873 -0.21928 H -0.89639 1.27567 1.30965 The following ModRedundant input section has been read: B 4 11 D B 3 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3814 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,11) 2.7865 estimate D2E/DX2 ! ! R5 R(1,12) 2.787 estimate D2E/DX2 ! ! R6 R(1,14) 2.844 estimate D2E/DX2 ! ! R7 R(1,16) 2.8455 estimate D2E/DX2 ! ! R8 R(3,5) 1.0743 estimate D2E/DX2 ! ! R9 R(3,6) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7869 estimate D2E/DX2 ! ! R11 R(3,12) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,15) 2.5975 estimate D2E/DX2 ! ! R13 R(3,16) 2.5128 estimate D2E/DX2 ! ! R14 R(4,7) 1.0742 estimate D2E/DX2 ! ! R15 R(4,8) 1.073 estimate D2E/DX2 ! ! R16 R(4,9) 2.7865 estimate D2E/DX2 ! ! R17 R(4,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R18 R(4,13) 2.5973 estimate D2E/DX2 ! ! R19 R(4,14) 2.5128 estimate D2E/DX2 ! ! R20 R(5,12) 2.5977 estimate D2E/DX2 ! ! R21 R(6,9) 2.8452 estimate D2E/DX2 ! ! R22 R(6,12) 2.5129 estimate D2E/DX2 ! ! R23 R(7,11) 2.5974 estimate D2E/DX2 ! ! R24 R(8,9) 2.8437 estimate D2E/DX2 ! ! R25 R(8,11) 2.5123 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3814 estimate D2E/DX2 ! ! R28 R(9,12) 1.3814 estimate D2E/DX2 ! ! R29 R(11,13) 1.0743 estimate D2E/DX2 ! ! R30 R(11,14) 1.0729 estimate D2E/DX2 ! ! R31 R(12,15) 1.0742 estimate D2E/DX2 ! ! R32 R(12,16) 1.073 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1096 estimate D2E/DX2 ! ! A2 A(2,1,4) 118.097 estimate D2E/DX2 ! ! A3 A(2,1,11) 108.7416 estimate D2E/DX2 ! ! A4 A(2,1,12) 108.787 estimate D2E/DX2 ! ! A5 A(2,1,14) 86.8098 estimate D2E/DX2 ! ! A6 A(2,1,16) 86.8627 estimate D2E/DX2 ! ! A7 A(3,1,4) 121.9715 estimate D2E/DX2 ! ! A8 A(3,1,11) 97.4946 estimate D2E/DX2 ! ! A9 A(3,1,14) 108.3514 estimate D2E/DX2 ! ! A10 A(4,1,12) 97.4788 estimate D2E/DX2 ! ! A11 A(4,1,16) 108.3597 estimate D2E/DX2 ! ! A12 A(11,1,12) 51.3795 estimate D2E/DX2 ! ! A13 A(11,1,16) 57.3842 estimate D2E/DX2 ! ! A14 A(12,1,14) 57.3899 estimate D2E/DX2 ! ! A15 A(14,1,16) 53.265 estimate D2E/DX2 ! ! A16 A(1,3,5) 120.0468 estimate D2E/DX2 ! ! A17 A(1,3,6) 119.7355 estimate D2E/DX2 ! ! A18 A(1,3,9) 82.506 estimate D2E/DX2 ! ! A19 A(1,3,15) 123.7301 estimate D2E/DX2 ! ! A20 A(5,3,6) 115.001 estimate D2E/DX2 ! ! A21 A(5,3,9) 128.4033 estimate D2E/DX2 ! ! A22 A(5,3,15) 86.5984 estimate D2E/DX2 ! ! A23 A(5,3,16) 85.0183 estimate D2E/DX2 ! ! A24 A(6,3,15) 80.7236 estimate D2E/DX2 ! ! A25 A(6,3,16) 118.9232 estimate D2E/DX2 ! ! A26 A(9,3,15) 46.5003 estimate D2E/DX2 ! ! A27 A(9,3,16) 47.0132 estimate D2E/DX2 ! ! A28 A(15,3,16) 41.4651 estimate D2E/DX2 ! ! A29 A(1,4,7) 120.0406 estimate D2E/DX2 ! ! A30 A(1,4,8) 119.7854 estimate D2E/DX2 ! ! A31 A(1,4,9) 82.5207 estimate D2E/DX2 ! ! A32 A(1,4,13) 123.7064 estimate D2E/DX2 ! ! A33 A(7,4,8) 114.9926 estimate D2E/DX2 ! ! A34 A(7,4,9) 128.3981 estimate D2E/DX2 ! ! A35 A(7,4,13) 86.5524 estimate D2E/DX2 ! ! A36 A(7,4,14) 85.0415 estimate D2E/DX2 ! ! A37 A(8,4,13) 80.7138 estimate D2E/DX2 ! ! A38 A(8,4,14) 118.891 estimate D2E/DX2 ! ! A39 A(9,4,13) 46.5079 estimate D2E/DX2 ! ! A40 A(9,4,14) 47.0157 estimate D2E/DX2 ! ! A41 A(13,4,14) 41.468 estimate D2E/DX2 ! ! A42 A(3,9,4) 51.3785 estimate D2E/DX2 ! ! A43 A(3,9,8) 57.397 estimate D2E/DX2 ! ! A44 A(3,9,10) 108.772 estimate D2E/DX2 ! ! A45 A(3,9,11) 97.4774 estimate D2E/DX2 ! ! A46 A(4,9,6) 57.3706 estimate D2E/DX2 ! ! A47 A(4,9,10) 108.7302 estimate D2E/DX2 ! ! A48 A(4,9,12) 97.5017 estimate D2E/DX2 ! ! A49 A(6,9,8) 53.2577 estimate D2E/DX2 ! ! A50 A(6,9,10) 86.8479 estimate D2E/DX2 ! ! A51 A(6,9,11) 108.3453 estimate D2E/DX2 ! ! A52 A(8,9,10) 86.7956 estimate D2E/DX2 ! ! A53 A(8,9,12) 108.3654 estimate D2E/DX2 ! ! A54 A(10,9,11) 118.0972 estimate D2E/DX2 ! ! A55 A(10,9,12) 118.0989 estimate D2E/DX2 ! ! A56 A(11,9,12) 121.9789 estimate D2E/DX2 ! ! A57 A(1,11,7) 46.5046 estimate D2E/DX2 ! ! A58 A(1,11,8) 47.0242 estimate D2E/DX2 ! ! A59 A(1,11,9) 82.522 estimate D2E/DX2 ! ! A60 A(1,11,13) 128.3886 estimate D2E/DX2 ! ! A61 A(7,11,8) 41.4697 estimate D2E/DX2 ! ! A62 A(7,11,9) 123.7051 estimate D2E/DX2 ! ! A63 A(7,11,13) 86.5446 estimate D2E/DX2 ! ! A64 A(7,11,14) 80.7434 estimate D2E/DX2 ! ! A65 A(8,11,13) 85.0262 estimate D2E/DX2 ! ! A66 A(8,11,14) 118.9251 estimate D2E/DX2 ! ! A67 A(9,11,13) 120.0477 estimate D2E/DX2 ! ! A68 A(9,11,14) 119.7677 estimate D2E/DX2 ! ! A69 A(13,11,14) 114.9947 estimate D2E/DX2 ! ! A70 A(1,12,5) 46.4996 estimate D2E/DX2 ! ! A71 A(1,12,6) 47.0 estimate D2E/DX2 ! ! A72 A(1,12,9) 82.4988 estimate D2E/DX2 ! ! A73 A(1,12,15) 128.3921 estimate D2E/DX2 ! ! A74 A(5,12,6) 41.4644 estimate D2E/DX2 ! ! A75 A(5,12,9) 123.7191 estimate D2E/DX2 ! ! A76 A(5,12,15) 86.592 estimate D2E/DX2 ! ! A77 A(5,12,16) 80.7097 estimate D2E/DX2 ! ! A78 A(6,12,15) 85.0188 estimate D2E/DX2 ! ! A79 A(6,12,16) 118.9096 estimate D2E/DX2 ! ! A80 A(9,12,15) 120.0383 estimate D2E/DX2 ! ! A81 A(9,12,16) 119.7685 estimate D2E/DX2 ! ! A82 A(15,12,16) 114.9891 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 14.3937 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 167.6079 estimate D2E/DX2 ! ! D3 D(2,1,3,9) -115.9763 estimate D2E/DX2 ! ! D4 D(2,1,3,15) -93.2917 estimate D2E/DX2 ! ! D5 D(4,1,3,5) 178.7239 estimate D2E/DX2 ! ! D6 D(4,1,3,6) -28.0619 estimate D2E/DX2 ! ! D7 D(4,1,3,9) 48.3539 estimate D2E/DX2 ! ! D8 D(4,1,3,15) 71.0385 estimate D2E/DX2 ! ! D9 D(11,1,3,5) 130.3495 estimate D2E/DX2 ! ! D10 D(11,1,3,6) -76.4363 estimate D2E/DX2 ! ! D11 D(11,1,3,9) -0.0205 estimate D2E/DX2 ! ! D12 D(11,1,3,15) 22.6641 estimate D2E/DX2 ! ! D13 D(14,1,3,5) 110.7503 estimate D2E/DX2 ! ! D14 D(14,1,3,6) -96.0355 estimate D2E/DX2 ! ! D15 D(14,1,3,9) -19.6197 estimate D2E/DX2 ! ! D16 D(14,1,3,15) 3.0649 estimate D2E/DX2 ! ! D17 D(2,1,4,7) -14.3993 estimate D2E/DX2 ! ! D18 D(2,1,4,8) -167.6967 estimate D2E/DX2 ! ! D19 D(2,1,4,9) 115.972 estimate D2E/DX2 ! ! D20 D(2,1,4,13) 93.1943 estimate D2E/DX2 ! ! D21 D(3,1,4,7) -178.7314 estimate D2E/DX2 ! ! D22 D(3,1,4,8) 27.9712 estimate D2E/DX2 ! ! D23 D(3,1,4,9) -48.3601 estimate D2E/DX2 ! ! D24 D(3,1,4,13) -71.1378 estimate D2E/DX2 ! ! D25 D(12,1,4,7) -130.3942 estimate D2E/DX2 ! ! D26 D(12,1,4,8) 76.3083 estimate D2E/DX2 ! ! D27 D(12,1,4,9) -0.0229 estimate D2E/DX2 ! ! D28 D(12,1,4,13) -22.8006 estimate D2E/DX2 ! ! D29 D(16,1,4,7) -110.8192 estimate D2E/DX2 ! ! D30 D(16,1,4,8) 95.8834 estimate D2E/DX2 ! ! D31 D(16,1,4,9) 19.5521 estimate D2E/DX2 ! ! D32 D(16,1,4,13) -3.2256 estimate D2E/DX2 ! ! D33 D(2,1,11,7) -83.1897 estimate D2E/DX2 ! ! D34 D(2,1,11,8) -141.3366 estimate D2E/DX2 ! ! D35 D(2,1,11,9) 123.1661 estimate D2E/DX2 ! ! D36 D(2,1,11,13) -114.1293 estimate D2E/DX2 ! ! D37 D(3,1,11,7) 153.6856 estimate D2E/DX2 ! ! D38 D(3,1,11,8) 95.5387 estimate D2E/DX2 ! ! D39 D(3,1,11,9) 0.0414 estimate D2E/DX2 ! ! D40 D(3,1,11,13) 122.746 estimate D2E/DX2 ! ! D41 D(12,1,11,7) 177.3579 estimate D2E/DX2 ! ! D42 D(12,1,11,8) 119.211 estimate D2E/DX2 ! ! D43 D(12,1,11,9) 23.7136 estimate D2E/DX2 ! ! D44 D(12,1,11,13) 146.4183 estimate D2E/DX2 ! ! D45 D(16,1,11,7) -156.5871 estimate D2E/DX2 ! ! D46 D(16,1,11,8) 145.2659 estimate D2E/DX2 ! ! D47 D(16,1,11,9) 49.7686 estimate D2E/DX2 ! ! D48 D(16,1,11,13) 172.4733 estimate D2E/DX2 ! ! D49 D(2,1,12,5) 83.1784 estimate D2E/DX2 ! ! D50 D(2,1,12,6) 141.3332 estimate D2E/DX2 ! ! D51 D(2,1,12,9) -123.0738 estimate D2E/DX2 ! ! D52 D(2,1,12,15) 114.2527 estimate D2E/DX2 ! ! D53 D(4,1,12,5) -153.7016 estimate D2E/DX2 ! ! D54 D(4,1,12,6) -95.5468 estimate D2E/DX2 ! ! D55 D(4,1,12,9) 0.0462 estimate D2E/DX2 ! ! D56 D(4,1,12,15) -122.6273 estimate D2E/DX2 ! ! D57 D(11,1,12,5) -177.4622 estimate D2E/DX2 ! ! D58 D(11,1,12,6) -119.3074 estimate D2E/DX2 ! ! D59 D(11,1,12,9) -23.7144 estimate D2E/DX2 ! ! D60 D(11,1,12,15) -146.388 estimate D2E/DX2 ! ! D61 D(14,1,12,5) 156.475 estimate D2E/DX2 ! ! D62 D(14,1,12,6) -145.3702 estimate D2E/DX2 ! ! D63 D(14,1,12,9) -49.7772 estimate D2E/DX2 ! ! D64 D(14,1,12,15) -172.4508 estimate D2E/DX2 ! ! D65 D(1,3,9,4) -23.7169 estimate D2E/DX2 ! ! D66 D(1,3,9,8) -49.7791 estimate D2E/DX2 ! ! D67 D(1,3,9,10) -123.0725 estimate D2E/DX2 ! ! D68 D(1,3,9,11) 0.0414 estimate D2E/DX2 ! ! D69 D(5,3,9,4) -146.4119 estimate D2E/DX2 ! ! D70 D(5,3,9,8) -172.474 estimate D2E/DX2 ! ! D71 D(5,3,9,10) 114.2325 estimate D2E/DX2 ! ! D72 D(5,3,9,11) -122.6536 estimate D2E/DX2 ! ! D73 D(15,3,9,4) -177.4747 estimate D2E/DX2 ! ! D74 D(15,3,9,8) 156.4631 estimate D2E/DX2 ! ! D75 D(15,3,9,10) 83.1697 estimate D2E/DX2 ! ! D76 D(15,3,9,11) -153.7164 estimate D2E/DX2 ! ! D77 D(16,3,9,4) -119.3263 estimate D2E/DX2 ! ! D78 D(16,3,9,8) -145.3885 estimate D2E/DX2 ! ! D79 D(16,3,9,10) 141.3181 estimate D2E/DX2 ! ! D80 D(16,3,9,11) -95.5681 estimate D2E/DX2 ! ! D81 D(12,3,16,1) 115.5988 estimate D2E/DX2 ! ! D82 D(1,4,9,3) 23.7167 estimate D2E/DX2 ! ! D83 D(1,4,9,6) 49.7786 estimate D2E/DX2 ! ! D84 D(1,4,9,10) 123.1581 estimate D2E/DX2 ! ! D85 D(1,4,9,12) 0.0462 estimate D2E/DX2 ! ! D86 D(7,4,9,3) 146.4143 estimate D2E/DX2 ! ! D87 D(7,4,9,6) 172.4762 estimate D2E/DX2 ! ! D88 D(7,4,9,10) -114.1443 estimate D2E/DX2 ! ! D89 D(7,4,9,12) 122.7438 estimate D2E/DX2 ! ! D90 D(13,4,9,3) 177.3605 estimate D2E/DX2 ! ! D91 D(13,4,9,6) -156.5777 estimate D2E/DX2 ! ! D92 D(13,4,9,10) -83.1981 estimate D2E/DX2 ! ! D93 D(13,4,9,12) 153.69 estimate D2E/DX2 ! ! D94 D(14,4,9,3) 119.2131 estimate D2E/DX2 ! ! D95 D(14,4,9,6) 145.275 estimate D2E/DX2 ! ! D96 D(14,4,9,10) -141.3455 estimate D2E/DX2 ! ! D97 D(14,4,9,12) 95.5426 estimate D2E/DX2 ! ! D98 D(11,4,14,1) -115.6926 estimate D2E/DX2 ! ! D99 D(3,6,9,12) 54.2671 estimate D2E/DX2 ! ! D100 D(4,8,9,11) -54.2274 estimate D2E/DX2 ! ! D101 D(3,9,11,1) -0.0205 estimate D2E/DX2 ! ! D102 D(3,9,11,7) -22.7961 estimate D2E/DX2 ! ! D103 D(3,9,11,13) -130.3836 estimate D2E/DX2 ! ! D104 D(3,9,11,14) 76.3393 estimate D2E/DX2 ! ! D105 D(6,9,11,1) 19.5616 estimate D2E/DX2 ! ! D106 D(6,9,11,7) -3.214 estimate D2E/DX2 ! ! D107 D(6,9,11,13) -110.8015 estimate D2E/DX2 ! ! D108 D(6,9,11,14) 95.9214 estimate D2E/DX2 ! ! D109 D(10,9,11,1) 115.9556 estimate D2E/DX2 ! ! D110 D(10,9,11,7) 93.18 estimate D2E/DX2 ! ! D111 D(10,9,11,13) -14.4075 estimate D2E/DX2 ! ! D112 D(10,9,11,14) -167.6846 estimate D2E/DX2 ! ! D113 D(12,9,11,1) -48.3621 estimate D2E/DX2 ! ! D114 D(12,9,11,7) -71.1377 estimate D2E/DX2 ! ! D115 D(12,9,11,13) -178.7252 estimate D2E/DX2 ! ! D116 D(12,9,11,14) 27.9977 estimate D2E/DX2 ! ! D117 D(4,9,12,1) -0.0229 estimate D2E/DX2 ! ! D118 D(4,9,12,5) 22.6668 estimate D2E/DX2 ! ! D119 D(4,9,12,15) 130.3263 estimate D2E/DX2 ! ! D120 D(4,9,12,16) -76.4322 estimate D2E/DX2 ! ! D121 D(8,9,12,1) -19.6219 estimate D2E/DX2 ! ! D122 D(8,9,12,5) 3.0679 estimate D2E/DX2 ! ! D123 D(8,9,12,15) 110.7274 estimate D2E/DX2 ! ! D124 D(8,9,12,16) -96.0311 estimate D2E/DX2 ! ! D125 D(10,9,12,1) -115.9653 estimate D2E/DX2 ! ! D126 D(10,9,12,5) -93.2756 estimate D2E/DX2 ! ! D127 D(10,9,12,15) 14.3839 estimate D2E/DX2 ! ! D128 D(10,9,12,16) 167.6254 estimate D2E/DX2 ! ! D129 D(11,9,12,1) 48.3521 estimate D2E/DX2 ! ! D130 D(11,9,12,5) 71.0419 estimate D2E/DX2 ! ! D131 D(11,9,12,15) 178.7013 estimate D2E/DX2 ! ! D132 D(11,9,12,16) -28.0571 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 1.440404 0.000199 0.304878 2 1 0 1.803911 -0.000249 1.317622 3 6 0 1.070086 1.208361 -0.253175 4 6 0 1.070599 -1.207638 -0.254123 5 1 0 1.357572 2.129529 0.218875 6 1 0 0.895772 1.275370 -1.309662 7 1 0 1.358617 -2.128975 0.217195 8 1 0 0.894678 -1.274456 -1.310448 9 6 0 -1.440378 -0.000569 -0.304822 10 1 0 -1.803645 -0.001158 -1.317660 11 6 0 -1.069879 -1.208221 0.254150 12 6 0 -1.070859 1.207883 0.253151 13 1 0 -1.357215 -2.129806 -0.217180 14 1 0 -0.894436 -1.274746 1.310523 15 1 0 -1.358698 2.128726 -0.219276 16 1 0 -0.896389 1.275673 1.309655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.381382 2.113443 0.000000 4 C 1.381343 2.113272 2.415999 0.000000 5 H 2.132676 2.437707 1.074258 3.382716 0.000000 6 H 2.128245 3.058519 1.072866 2.703712 1.810876 7 H 2.132547 2.437355 3.382648 1.074224 4.258504 8 H 2.128812 3.058931 2.704251 1.072956 3.760348 9 C 2.944595 3.627359 2.786863 2.786502 3.555292 10 H 3.627187 4.467569 3.294601 3.293627 4.110239 11 C 2.786462 3.293757 3.267522 2.199998 4.127268 12 C 2.787044 3.294994 2.200002 3.267707 2.597669 13 H 3.554734 4.108935 4.127523 2.597314 5.069729 14 H 2.843990 2.984203 3.531333 2.512764 4.225201 15 H 3.555325 4.110558 2.597539 4.127229 2.751382 16 H 2.845525 2.986580 2.512766 3.532885 2.645603 6 7 8 9 10 6 H 0.000000 7 H 3.759665 0.000000 8 H 2.549826 1.810839 0.000000 9 C 2.845228 3.554854 2.843687 0.000000 10 H 2.986041 4.108927 2.983669 1.076013 0.000000 11 C 3.532354 2.597450 2.512337 1.381356 2.113292 12 C 2.512883 4.127744 3.531315 1.381389 2.113340 13 H 4.226665 2.750350 2.645351 2.132662 2.437519 14 H 4.071032 2.646000 3.173392 2.128596 3.058763 15 H 2.645712 5.069746 4.224926 2.132577 2.437382 16 H 3.173746 4.227310 4.071365 2.128674 3.058790 11 12 13 14 15 11 C 0.000000 12 C 2.416105 0.000000 13 H 1.074259 3.382807 0.000000 14 H 1.072906 2.704183 1.810847 0.000000 15 H 3.382716 1.074239 4.258533 3.760245 0.000000 16 H 2.704426 1.072956 3.760435 2.550419 1.810817 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 1.440404 0.000199 0.304878 2 1 0 1.803911 -0.000249 1.317622 3 6 0 1.070086 1.208361 -0.253175 4 6 0 1.070599 -1.207638 -0.254123 5 1 0 1.357572 2.129529 0.218875 6 1 0 0.895772 1.275370 -1.309662 7 1 0 1.358617 -2.128975 0.217195 8 1 0 0.894678 -1.274456 -1.310448 9 6 0 -1.440378 -0.000569 -0.304822 10 1 0 -1.803645 -0.001158 -1.317660 11 6 0 -1.069879 -1.208221 0.254150 12 6 0 -1.070859 1.207883 0.253151 13 1 0 -1.357215 -2.129806 -0.217180 14 1 0 -0.894436 -1.274746 1.310523 15 1 0 -1.358698 2.128726 -0.219276 16 1 0 -0.896389 1.275673 1.309655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5614688 3.6638042 2.3299829 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 227.7160415290 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) = -231.615185184 A.U. after 11 cycles Convg = 0.3832D-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 -- -11.17054 -11.16988 -11.16963 -11.16938 -11.15291 Alpha occ. eigenvalues -- -11.15289 -1.08954 -1.03943 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65312 -0.63691 -0.60333 Alpha occ. eigenvalues -- -0.57883 -0.52962 -0.51246 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47967 -0.30270 -0.30058 Alpha virt. eigenvalues -- 0.15806 0.16892 0.28180 0.28801 0.31316 Alpha virt. eigenvalues -- 0.31970 0.32721 0.32983 0.37700 0.38174 Alpha virt. eigenvalues -- 0.38743 0.38748 0.41746 0.53953 0.53995 Alpha virt. eigenvalues -- 0.58235 0.58629 0.87528 0.88083 0.88577 Alpha virt. eigenvalues -- 0.93214 0.98207 0.99650 1.06221 1.07151 Alpha virt. eigenvalues -- 1.07221 1.08348 1.11643 1.13242 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30009 1.30329 1.31628 1.33882 Alpha virt. eigenvalues -- 1.34739 1.38112 1.40391 1.41092 1.43296 Alpha virt. eigenvalues -- 1.46202 1.51048 1.60784 1.64782 1.65628 Alpha virt. eigenvalues -- 1.75792 1.86352 1.97254 2.23376 2.26202 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272740 0.405876 0.441223 0.441392 -0.046079 -0.051725 2 H 0.405876 0.464207 -0.040873 -0.040908 -0.002138 0.002197 3 C 0.441223 -0.040873 5.304055 -0.106005 0.389704 0.397115 4 C 0.441392 -0.040908 -0.106005 5.304138 0.003063 0.000583 5 H -0.046079 -0.002138 0.389704 0.003063 0.470943 -0.023624 6 H -0.051725 0.002197 0.397115 0.000583 -0.023624 0.469769 7 H -0.046099 -0.002136 0.003063 0.389700 -0.000058 -0.000016 8 H -0.051625 0.002194 0.000592 0.397090 -0.000016 0.001813 9 C -0.038462 0.000025 -0.036282 -0.036308 0.000512 -0.003739 10 H 0.000026 0.000003 0.000135 0.000129 -0.000007 0.000264 11 C -0.036312 0.000128 -0.016857 0.096326 0.000124 0.000321 12 C -0.036253 0.000135 0.096474 -0.016846 -0.006578 -0.011843 13 H 0.000513 -0.000007 0.000124 -0.006584 0.000000 -0.000005 14 H -0.003748 0.000266 0.000323 -0.011851 -0.000005 0.000002 15 H 0.000512 -0.000007 -0.006577 0.000124 -0.000047 -0.000246 16 H -0.003737 0.000264 -0.011848 0.000321 -0.000246 0.000523 7 8 9 10 11 12 1 C -0.046099 -0.051625 -0.038462 0.000026 -0.036312 -0.036253 2 H -0.002136 0.002194 0.000025 0.000003 0.000128 0.000135 3 C 0.003063 0.000592 -0.036282 0.000135 -0.016857 0.096474 4 C 0.389700 0.397090 -0.036308 0.000129 0.096326 -0.016846 5 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 -0.006578 6 H -0.000016 0.001813 -0.003739 0.000264 0.000321 -0.011843 7 H 0.470923 -0.023626 0.000512 -0.000007 -0.006575 0.000123 8 H -0.023626 0.469693 -0.003752 0.000267 -0.011871 0.000323 9 C 0.000512 -0.003752 5.272708 0.405880 0.441365 0.441275 10 H -0.000007 0.000267 0.405880 0.464239 -0.040909 -0.040897 11 C -0.006575 -0.011871 0.441365 -0.040909 5.304185 -0.105978 12 C 0.000123 0.000323 0.441275 -0.040897 -0.105978 5.303968 13 H -0.000047 -0.000246 -0.046083 -0.002136 0.389695 0.003062 14 H -0.000245 0.000524 -0.051659 0.002195 0.397093 0.000590 15 H 0.000000 -0.000005 -0.046099 -0.002140 0.003064 0.389699 16 H -0.000005 0.000002 -0.051653 0.002195 0.000585 0.397086 13 14 15 16 1 C 0.000513 -0.003748 0.000512 -0.003737 2 H -0.000007 0.000266 -0.000007 0.000264 3 C 0.000124 0.000323 -0.006577 -0.011848 4 C -0.006584 -0.011851 0.000124 0.000321 5 H 0.000000 -0.000005 -0.000047 -0.000246 6 H -0.000005 0.000002 -0.000246 0.000523 7 H -0.000047 -0.000245 0.000000 -0.000005 8 H -0.000246 0.000524 -0.000005 0.000002 9 C -0.046083 -0.051659 -0.046099 -0.051653 10 H -0.002136 0.002195 -0.002140 0.002195 11 C 0.389695 0.397093 0.003064 0.000585 12 C 0.003062 0.000590 0.389699 0.397086 13 H 0.470926 -0.023625 -0.000058 -0.000016 14 H -0.023625 0.469709 -0.000016 0.001812 15 H -0.000058 -0.000016 0.470971 -0.023637 16 H -0.000016 0.001812 -0.023637 0.469745 Mulliken atomic charges: 1 1 C -0.248242 2 H 0.210775 3 C -0.414365 4 C -0.414364 5 H 0.214453 6 H 0.218613 7 H 0.214494 8 H 0.218642 9 C -0.248240 10 H 0.210764 11 C -0.414384 12 C -0.414340 13 H 0.214489 14 H 0.218634 15 H 0.214462 16 H 0.218609 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037467 3 C 0.018700 4 C 0.018772 9 C -0.037475 11 C 0.018739 12 C 0.018731 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0011 Z= -0.0001 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9760 YY= -35.6198 ZZ= -36.6098 XY= -0.0024 XZ= 1.9054 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2408 YY= 3.1154 ZZ= 2.1254 XY= -0.0024 XZ= 1.9054 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0046 YYY= -0.0065 ZZZ= 0.0001 XYY= 0.0008 XXY= 0.0013 XXZ= 0.0018 XZZ= -0.0004 YZZ= 0.0014 YYZ= 0.0004 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9165 YYYY= -307.7637 ZZZZ= -87.0904 XXXY= -0.0183 XXXZ= 13.5710 YYYX= -0.0028 YYYZ= 0.0073 ZZZX= 2.5944 ZZZY= 0.0031 XXYY= -116.4175 XXZZ= -78.7504 YYZZ= -68.7656 XXYZ= -0.0010 YYXZ= 4.1276 ZZXY= -0.0008 N-N= 2.277160415290D+02 E-N=-9.937042793995D+02 KE= 2.311151545109D+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 -0.000011172 -0.000018994 -0.000007549 2 1 -0.000016406 0.000004035 -0.000007579 3 6 -0.010964848 -0.000079883 0.002593535 4 6 -0.010990939 0.000053295 0.002605403 5 1 0.000000859 -0.000015093 0.000010965 6 1 -0.000056069 0.000041255 -0.000030376 7 1 0.000012716 -0.000012713 0.000021465 8 1 0.000033915 0.000031509 0.000034162 9 6 0.000018099 -0.000029607 0.000003431 10 1 0.000012058 0.000001091 0.000012025 11 6 0.010945881 0.000073666 -0.002613313 12 6 0.011016974 -0.000054205 -0.002558656 13 1 -0.000014801 0.000018480 -0.000013808 14 1 0.000006912 0.000004215 0.000001741 15 1 -0.000014066 0.000000116 -0.000017533 16 1 0.000020888 -0.000017165 -0.000033912 ------------------------------------------------------------------- Cartesian Forces: Max 0.011016974 RMS 0.003256848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002323853 RMS 0.000460700 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006932 RMS(Int)= 0.00028420 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440340 0.000160 0.304906 2 1 0 1.803853 -0.000282 1.317648 3 6 0 1.069812 1.208399 -0.253151 4 6 0 1.070598 -1.207701 -0.254125 5 1 0 1.357453 2.129660 0.218942 6 1 0 0.895639 1.275454 -1.309738 7 1 0 1.358636 -2.129034 0.217185 8 1 0 0.894688 -1.274514 -1.310465 9 6 0 -1.440313 -0.000607 -0.304851 10 1 0 -1.803585 -0.001191 -1.317687 11 6 0 -1.069877 -1.208285 0.254154 12 6 0 -1.070586 1.207929 0.253124 13 1 0 -1.357233 -2.129866 -0.217167 14 1 0 -0.894446 -1.274801 1.310541 15 1 0 -1.358578 2.128862 -0.219345 16 1 0 -0.896263 1.275741 1.309731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.381507 2.113560 0.000000 4 C 1.381359 2.113290 2.416100 0.000000 5 H 2.132845 2.437843 1.074398 3.382906 0.000000 6 H 2.128415 3.058678 1.072944 2.703884 1.811023 7 H 2.132566 2.437380 3.382765 1.074223 4.258695 8 H 2.128838 3.058958 2.704337 1.072969 3.760537 9 C 2.944480 3.627273 2.786592 2.786453 3.555262 10 H 3.627100 4.467504 3.294352 3.293593 4.110221 11 C 2.786414 3.293724 3.267413 2.199996 4.127353 12 C 2.786779 3.294751 2.199459 3.267604 2.597332 13 H 3.554713 4.108923 4.127452 2.597329 5.069840 14 H 2.843949 2.984169 3.531250 2.512783 4.225280 15 H 3.555299 4.110543 2.597205 4.127318 2.751167 16 H 2.845434 2.986457 2.512486 3.532941 2.645417 6 7 8 9 10 6 H 0.000000 7 H 3.759841 0.000000 8 H 2.549969 1.810847 0.000000 9 C 2.845136 3.554833 2.843647 0.000000 10 H 2.985916 4.108916 2.983635 1.076013 0.000000 11 C 3.532417 2.597465 2.512356 1.381374 2.113311 12 C 2.512596 4.127679 3.531237 1.381518 2.113458 13 H 4.226742 2.750383 2.645387 2.132683 2.437547 14 H 4.071126 2.646038 3.173432 2.128622 3.058791 15 H 2.645516 5.069860 4.225011 2.132751 2.437521 16 H 3.173725 4.227378 4.071453 2.128833 3.058940 11 12 13 14 15 11 C 0.000000 12 C 2.416214 0.000000 13 H 1.074258 3.382930 0.000000 14 H 1.072919 2.704275 1.810857 0.000000 15 H 3.382912 1.074376 4.258729 3.760437 0.000000 16 H 2.704583 1.073035 3.760595 2.550543 1.810973 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 1.440340 0.000183 0.304907 2 1 0 1.803853 -0.000256 1.317648 3 6 0 1.069803 1.208420 -0.253151 4 6 0 1.070606 -1.207680 -0.254125 5 1 0 1.357438 2.129682 0.218943 6 1 0 0.895630 1.275474 -1.309738 7 1 0 1.358651 -2.129012 0.217186 8 1 0 0.894697 -1.274495 -1.310464 9 6 0 -1.440313 -0.000604 -0.304851 10 1 0 -1.803585 -0.001191 -1.317687 11 6 0 -1.069869 -1.208279 0.254154 12 6 0 -1.070595 1.207934 0.253124 13 1 0 -1.357218 -2.129863 -0.217167 14 1 0 -0.894437 -1.274794 1.310541 15 1 0 -1.358593 2.128865 -0.219345 16 1 0 -0.896272 1.275748 1.309731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610859 3.6643133 2.3301079 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 227.7152090290 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) = -231.615196775 A.U. after 8 cycles Convg = 0.4291D-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 -0.000030212 -0.000051917 -0.000061115 2 1 -0.000018106 0.000007875 -0.000009543 3 6 -0.010984186 -0.000030322 0.002616997 4 6 -0.010909841 0.000126771 0.002613356 5 1 -0.000024289 -0.000102128 -0.000035709 6 1 -0.000036350 0.000033673 0.000024726 7 1 0.000009311 -0.000012849 0.000025532 8 1 0.000025596 0.000032663 0.000046722 9 6 0.000037158 -0.000060728 0.000056139 10 1 0.000013779 0.000004504 0.000013743 11 6 0.010864626 0.000149978 -0.002621261 12 6 0.011036548 -0.000013708 -0.002580081 13 1 -0.000011551 0.000018265 -0.000017989 14 1 0.000015233 0.000005064 -0.000010855 15 1 0.000010646 -0.000085308 0.000029036 16 1 0.000001637 -0.000021833 -0.000089697 ------------------------------------------------------------------- Cartesian Forces: Max 0.011036548 RMS 0.003249432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002312367 RMS 0.000457590 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00006929 RMS(Int)= 0.00028421 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440340 0.000238 0.304907 2 1 0 1.803853 -0.000216 1.317648 3 6 0 1.070084 1.208424 -0.253177 4 6 0 1.070326 -1.207676 -0.254099 5 1 0 1.357591 2.129589 0.218865 6 1 0 0.895782 1.275429 -1.309679 7 1 0 1.358499 -2.129105 0.217263 8 1 0 0.894545 -1.274539 -1.310524 9 6 0 -1.440313 -0.000531 -0.304851 10 1 0 -1.803585 -0.001126 -1.317687 11 6 0 -1.069606 -1.208267 0.254123 12 6 0 -1.070857 1.207946 0.253154 13 1 0 -1.357095 -2.129942 -0.217249 14 1 0 -0.894309 -1.274814 1.310599 15 1 0 -1.358716 2.128786 -0.219264 16 1 0 -0.896399 1.275728 1.309673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076005 0.000000 3 C 1.381398 2.113461 0.000000 4 C 1.381468 2.113388 2.416100 0.000000 5 H 2.132695 2.437733 1.074257 3.382832 0.000000 6 H 2.128272 3.058547 1.072878 2.703798 1.810885 7 H 2.132717 2.437490 3.382838 1.074364 4.258694 8 H 2.128982 3.059089 2.704423 1.073034 3.760523 9 C 2.944480 3.627273 2.786815 2.786230 3.555271 10 H 3.627100 4.467505 3.294567 3.293379 4.110227 11 C 2.786196 3.293515 3.267419 2.199455 4.127204 12 C 2.786996 3.294960 2.200001 3.267599 2.597684 13 H 3.554708 4.108921 4.127611 2.596980 5.069844 14 H 2.843898 2.984079 3.531389 2.512484 4.225268 15 H 3.555304 4.110546 2.597554 4.127158 2.751414 16 H 2.845484 2.986547 2.512785 3.532802 2.645640 6 7 8 9 10 6 H 0.000000 7 H 3.759855 0.000000 8 H 2.549969 1.810985 0.000000 9 C 2.845188 3.554824 2.843595 0.000000 10 H 2.986007 4.108909 2.983544 1.076013 0.000000 11 C 3.532276 2.597113 2.512051 1.381485 2.113410 12 C 2.512901 4.127829 3.531378 1.381407 2.113359 13 H 4.226749 2.750136 2.645154 2.132836 2.437657 14 H 4.071120 2.645815 3.173370 2.128754 3.058913 15 H 2.645749 5.069856 4.225003 2.132598 2.437410 16 H 3.173787 4.227389 4.071459 2.128701 3.058817 11 12 13 14 15 11 C 0.000000 12 C 2.416214 0.000000 13 H 1.074396 3.383003 0.000000 14 H 1.072986 2.704340 1.811003 0.000000 15 H 3.382839 1.074238 4.258728 3.760405 0.000000 16 H 2.704518 1.072969 3.760627 2.550543 1.810826 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 1.440339 0.000216 0.304907 2 1 0 1.803853 -0.000240 1.317648 3 6 0 1.070092 1.208404 -0.253176 4 6 0 1.070318 -1.207696 -0.254099 5 1 0 1.357604 2.129568 0.218865 6 1 0 0.895790 1.275410 -1.309679 7 1 0 1.358485 -2.129126 0.217263 8 1 0 0.894536 -1.274558 -1.310523 9 6 0 -1.440313 -0.000535 -0.304851 10 1 0 -1.803585 -0.001128 -1.317687 11 6 0 -1.069614 -1.208273 0.254123 12 6 0 -1.070850 1.207940 0.253155 13 1 0 -1.357108 -2.129946 -0.217249 14 1 0 -0.894317 -1.274821 1.310599 15 1 0 -1.358703 2.128782 -0.219264 16 1 0 -0.896392 1.275721 1.309673 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610863 3.6643131 2.3301079 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 227.7152139653 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) = -231.615196711 A.U. after 7 cycles Convg = 0.9935D-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 -0.000030181 0.000013970 -0.000061041 2 1 -0.000018136 0.000000211 -0.000009530 3 6 -0.010883794 -0.000153297 0.002601440 4 6 -0.011010180 0.000003702 0.002628935 5 1 -0.000002533 -0.000014941 0.000015037 6 1 -0.000064394 0.000040076 -0.000017792 7 1 -0.000012482 0.000074285 -0.000025115 8 1 0.000053658 0.000039062 0.000089090 9 6 0.000037125 0.000001575 0.000056076 10 1 0.000013804 -0.000002304 0.000013731 11 6 0.010965404 0.000033228 -0.002634634 12 6 0.010935852 -0.000130539 -0.002566561 13 1 0.000009833 0.000103863 0.000032618 14 1 -0.000012357 0.000008799 -0.000054021 15 1 -0.000010837 0.000000343 -0.000021714 16 1 0.000029219 -0.000018031 -0.000046520 ------------------------------------------------------------------- Cartesian Forces: Max 0.011010180 RMS 0.003249414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002301893 RMS 0.000457597 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 0.00453 0.01791 0.01863 0.02070 Eigenvalues --- 0.02534 0.03354 0.03812 0.03854 0.03919 Eigenvalues --- 0.04143 0.04219 0.04425 0.04914 0.04926 Eigenvalues --- 0.05010 0.05097 0.05631 0.05876 0.06216 Eigenvalues --- 0.06547 0.06582 0.06711 0.09484 0.09884 Eigenvalues --- 0.10293 0.10374 0.12327 0.25373 0.25538 Eigenvalues --- 0.25725 0.26711 0.27795 0.28261 0.28826 Eigenvalues --- 0.28831 0.32186 0.32753 0.33113 0.33520 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R11 R17 R20 R23 R12 1 -0.31179 0.31171 -0.23761 0.23756 -0.23676 R18 R25 R22 R19 R13 1 0.23668 0.16361 -0.16359 0.16088 -0.16082 RFO step: Lambda0=1.176388086D-08 Lambda=-4.99711004D-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)= 0.00853450 RMS(Int)= 0.00010913 Iteration 2 RMS(Cart)= 0.00007559 RMS(Int)= 0.00007475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007475 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00131 -0.00131 2.03204 R2 2.61043 0.00058 0.00000 0.00283 0.00270 2.61313 R3 2.61036 0.00055 0.00000 0.00288 0.00276 2.61311 R4 5.26565 -0.00136 0.00000 -0.07032 -0.07027 5.19538 R5 5.26675 -0.00135 0.00000 -0.07030 -0.07025 5.19650 R6 5.37436 -0.00058 0.00000 -0.03439 -0.03439 5.33997 R7 5.37726 -0.00058 0.00000 -0.03466 -0.03465 5.34261 R8 2.03005 0.00059 0.00000 0.00068 0.00063 2.03069 R9 2.02742 0.00042 0.00000 0.00088 0.00089 2.02831 R10 5.26641 -0.00138 0.00000 -0.07074 -0.07070 5.19571 R11 4.15740 -0.00232 0.00000 -0.10181 -0.10182 4.05559 R12 4.90864 -0.00136 0.00000 -0.07361 -0.07357 4.83506 R13 4.74844 -0.00112 0.00000 -0.05870 -0.05869 4.68975 R14 2.02999 0.00060 0.00000 0.00071 0.00067 2.03066 R15 2.02759 0.00036 0.00000 0.00080 0.00081 2.02840 R16 5.26572 -0.00138 0.00000 -0.07078 -0.07074 5.19499 R17 4.15739 -0.00231 0.00000 -0.10200 -0.10200 4.05539 R18 4.90821 -0.00135 0.00000 -0.07374 -0.07370 4.83451 R19 4.74844 -0.00111 0.00000 -0.05865 -0.05865 4.68979 R20 4.90888 -0.00138 0.00000 -0.07376 -0.07373 4.83516 R21 5.37670 -0.00057 0.00000 -0.03540 -0.03539 5.34131 R22 4.74866 -0.00115 0.00000 -0.05978 -0.05980 4.68886 R23 4.90847 -0.00136 0.00000 -0.07384 -0.07381 4.83466 R24 5.37379 -0.00058 0.00000 -0.03524 -0.03524 5.33855 R25 4.74763 -0.00114 0.00000 -0.05967 -0.05968 4.68795 R26 2.03337 -0.00002 0.00000 -0.00120 -0.00120 2.03217 R27 2.61038 0.00057 0.00000 0.00288 0.00276 2.61315 R28 2.61045 0.00059 0.00000 0.00281 0.00269 2.61314 R29 2.03006 0.00057 0.00000 0.00064 0.00059 2.03065 R30 2.02750 0.00039 0.00000 0.00086 0.00088 2.02838 R31 2.03002 0.00059 0.00000 0.00065 0.00060 2.03062 R32 2.02759 0.00037 0.00000 0.00083 0.00085 2.02844 A1 2.06140 0.00004 0.00000 0.00002 0.00000 2.06140 A2 2.06118 0.00004 0.00000 -0.00001 -0.00003 2.06115 A3 1.89790 0.00006 0.00000 0.00125 0.00124 1.89914 A4 1.89869 0.00006 0.00000 0.00124 0.00123 1.89992 A5 1.51512 -0.00008 0.00000 -0.00232 -0.00230 1.51282 A6 1.51604 -0.00008 0.00000 -0.00233 -0.00231 1.51373 A7 2.12880 -0.00016 0.00000 -0.00487 -0.00502 2.12378 A8 1.70160 -0.00002 0.00000 -0.00323 -0.00320 1.69840 A9 1.89109 0.00000 0.00000 -0.00372 -0.00377 1.88732 A10 1.70133 -0.00001 0.00000 -0.00326 -0.00324 1.69809 A11 1.89123 0.00000 0.00000 -0.00377 -0.00382 1.88741 A12 0.89674 0.00042 0.00000 0.01260 0.01269 0.90943 A13 1.00154 0.00041 0.00000 0.01186 0.01189 1.01343 A14 1.00164 0.00041 0.00000 0.01186 0.01189 1.01353 A15 0.92965 0.00031 0.00000 0.00916 0.00913 0.93879 A16 2.09521 -0.00021 0.00000 -0.00807 -0.00821 2.08700 A17 2.08978 0.00002 0.00000 -0.00134 -0.00160 2.08818 A18 1.44000 0.00001 0.00000 0.00323 0.00320 1.44320 A19 2.15950 0.00038 0.00000 0.01423 0.01430 2.17379 A20 2.00715 -0.00017 0.00000 -0.00719 -0.00755 1.99959 A21 2.24106 0.00051 0.00000 0.01837 0.01845 2.25951 A22 1.51143 0.00015 0.00000 0.00910 0.00908 1.52051 A23 1.48385 0.00010 0.00000 0.00510 0.00510 1.48895 A24 1.40889 0.00022 0.00000 0.01117 0.01112 1.42001 A25 2.07560 0.00060 0.00000 0.02285 0.02284 2.09844 A26 0.81158 0.00040 0.00000 0.01084 0.01093 0.82251 A27 0.82054 0.00039 0.00000 0.01168 0.01174 0.83228 A28 0.72370 0.00035 0.00000 0.00924 0.00927 0.73297 A29 2.09510 -0.00020 0.00000 -0.00801 -0.00815 2.08695 A30 2.09065 -0.00003 0.00000 -0.00153 -0.00179 2.08886 A31 1.44026 0.00002 0.00000 0.00324 0.00321 1.44347 A32 2.15908 0.00038 0.00000 0.01429 0.01436 2.17344 A33 2.00700 -0.00014 0.00000 -0.00713 -0.00749 1.99951 A34 2.24097 0.00050 0.00000 0.01843 0.01851 2.25948 A35 1.51062 0.00015 0.00000 0.00914 0.00912 1.51974 A36 1.48425 0.00010 0.00000 0.00512 0.00512 1.48937 A37 1.40872 0.00025 0.00000 0.01134 0.01130 1.42002 A38 2.07504 0.00062 0.00000 0.02303 0.02303 2.09806 A39 0.81172 0.00039 0.00000 0.01086 0.01095 0.82266 A40 0.82058 0.00039 0.00000 0.01171 0.01177 0.83235 A41 0.72375 0.00035 0.00000 0.00926 0.00928 0.73303 A42 0.89672 0.00042 0.00000 0.01268 0.01277 0.90950 A43 1.00177 0.00041 0.00000 0.01230 0.01234 1.01410 A44 1.89843 0.00005 0.00000 0.00112 0.00112 1.89955 A45 1.70130 -0.00001 0.00000 -0.00307 -0.00304 1.69826 A46 1.00131 0.00043 0.00000 0.01238 0.01242 1.01372 A47 1.89770 0.00006 0.00000 0.00113 0.00113 1.89883 A48 1.70173 -0.00001 0.00000 -0.00305 -0.00302 1.69871 A49 0.92952 0.00035 0.00000 0.01006 0.01006 0.93958 A50 1.51578 -0.00009 0.00000 -0.00251 -0.00249 1.51329 A51 1.89098 0.00004 0.00000 -0.00312 -0.00316 1.88783 A52 1.51487 -0.00007 0.00000 -0.00249 -0.00247 1.51240 A53 1.89133 0.00001 0.00000 -0.00315 -0.00319 1.88815 A54 2.06118 0.00003 0.00000 0.00003 0.00000 2.06119 A55 2.06121 0.00003 0.00000 0.00006 0.00004 2.06125 A56 2.12893 -0.00014 0.00000 -0.00487 -0.00501 2.12392 A57 0.81166 0.00039 0.00000 0.01086 0.01095 0.82260 A58 0.82073 0.00039 0.00000 0.01191 0.01198 0.83271 A59 1.44028 0.00001 0.00000 0.00307 0.00304 1.44332 A60 2.24080 0.00051 0.00000 0.01844 0.01852 2.25932 A61 0.72378 0.00034 0.00000 0.00916 0.00919 0.73297 A62 2.15906 0.00038 0.00000 0.01409 0.01416 2.17322 A63 1.51049 0.00016 0.00000 0.00920 0.00918 1.51967 A64 1.40924 0.00026 0.00000 0.01216 0.01214 1.42137 A65 1.48399 0.00010 0.00000 0.00482 0.00481 1.48880 A66 2.07563 0.00062 0.00000 0.02370 0.02372 2.09935 A67 2.09523 -0.00020 0.00000 -0.00814 -0.00827 2.08696 A68 2.09034 -0.00008 0.00000 -0.00232 -0.00261 2.08773 A69 2.00704 -0.00010 0.00000 -0.00641 -0.00676 2.00027 A70 0.81157 0.00040 0.00000 0.01082 0.01090 0.82247 A71 0.82031 0.00042 0.00000 0.01196 0.01203 0.83234 A72 1.43988 0.00000 0.00000 0.00307 0.00304 1.44292 A73 2.24086 0.00051 0.00000 0.01839 0.01847 2.25934 A74 0.72369 0.00035 0.00000 0.00915 0.00918 0.73287 A75 2.15930 0.00037 0.00000 0.01404 0.01411 2.17341 A76 1.51131 0.00016 0.00000 0.00918 0.00916 1.52048 A77 1.40865 0.00027 0.00000 0.01208 0.01205 1.42070 A78 1.48386 0.00008 0.00000 0.00477 0.00475 1.48861 A79 2.07536 0.00064 0.00000 0.02360 0.02362 2.09899 A80 2.09506 -0.00020 0.00000 -0.00808 -0.00822 2.08684 A81 2.09035 -0.00008 0.00000 -0.00233 -0.00262 2.08773 A82 2.00694 -0.00010 0.00000 -0.00638 -0.00674 2.00020 D1 0.25122 0.00048 0.00000 0.02209 0.02204 0.27326 D2 2.92531 -0.00044 0.00000 -0.01987 -0.01985 2.90546 D3 -2.02417 -0.00007 0.00000 0.00056 0.00055 -2.02362 D4 -1.62825 0.00013 0.00000 0.00431 0.00434 -1.62390 D5 3.11932 0.00011 0.00000 0.00167 0.00164 3.12096 D6 -0.48977 -0.00082 0.00000 -0.04028 -0.04025 -0.53002 D7 0.84393 -0.00045 0.00000 -0.01986 -0.01985 0.82409 D8 1.23986 -0.00024 0.00000 -0.01610 -0.01605 1.22380 D9 2.27503 0.00056 0.00000 0.02147 0.02143 2.29646 D10 -1.33406 -0.00037 0.00000 -0.02048 -0.02046 -1.35452 D11 -0.00036 0.00000 0.00000 -0.00006 -0.00006 -0.00041 D12 0.39556 0.00021 0.00000 0.00370 0.00374 0.39930 D13 1.93296 0.00040 0.00000 0.01718 0.01713 1.95009 D14 -1.67614 -0.00052 0.00000 -0.02478 -0.02476 -1.70089 D15 -0.34243 -0.00015 0.00000 -0.00435 -0.00436 -0.34679 D16 0.05349 0.00005 0.00000 -0.00060 -0.00057 0.05293 D17 -0.25131 -0.00048 0.00000 -0.02218 -0.02214 -0.27345 D18 -2.92686 0.00046 0.00000 0.02006 0.02004 -2.90682 D19 2.02409 0.00007 0.00000 -0.00056 -0.00055 2.02354 D20 1.62655 -0.00013 0.00000 -0.00428 -0.00431 1.62224 D21 -3.11945 -0.00010 0.00000 -0.00177 -0.00174 -3.12120 D22 0.48819 0.00083 0.00000 0.04047 0.04043 0.52862 D23 -0.84404 0.00045 0.00000 0.01985 0.01984 -0.82420 D24 -1.24159 0.00025 0.00000 0.01613 0.01609 -1.22550 D25 -2.27581 -0.00055 0.00000 -0.02152 -0.02148 -2.29729 D26 1.33183 0.00039 0.00000 0.02072 0.02070 1.35253 D27 -0.00040 0.00000 0.00000 0.00010 0.00010 -0.00030 D28 -0.39795 -0.00020 0.00000 -0.00362 -0.00365 -0.40160 D29 -1.93416 -0.00040 0.00000 -0.01722 -0.01717 -1.95133 D30 1.67348 0.00054 0.00000 0.02503 0.02501 1.69849 D31 0.34125 0.00015 0.00000 0.00441 0.00442 0.34567 D32 -0.05630 -0.00005 0.00000 0.00069 0.00066 -0.05563 D33 -1.45193 0.00013 0.00000 0.00434 0.00435 -1.44758 D34 -2.46679 0.00004 0.00000 0.00280 0.00282 -2.46397 D35 2.14965 0.00005 0.00000 -0.00099 -0.00100 2.14865 D36 -1.99193 -0.00003 0.00000 -0.00262 -0.00265 -1.99458 D37 2.68232 0.00008 0.00000 0.00543 0.00546 2.68778 D38 1.66746 -0.00001 0.00000 0.00390 0.00392 1.67139 D39 0.00072 -0.00001 0.00000 0.00010 0.00010 0.00082 D40 2.14232 -0.00008 0.00000 -0.00153 -0.00155 2.14078 D41 3.09548 0.00002 0.00000 0.00102 0.00100 3.09647 D42 2.08062 -0.00008 0.00000 -0.00052 -0.00054 2.08008 D43 0.41388 -0.00007 0.00000 -0.00431 -0.00436 0.40952 D44 2.55548 -0.00014 0.00000 -0.00594 -0.00601 2.54947 D45 -2.73296 0.00006 0.00000 0.00188 0.00185 -2.73111 D46 2.53537 -0.00004 0.00000 0.00034 0.00032 2.53569 D47 0.86863 -0.00003 0.00000 -0.00345 -0.00350 0.86512 D48 3.01023 -0.00010 0.00000 -0.00508 -0.00515 3.00508 D49 1.45174 -0.00013 0.00000 -0.00434 -0.00435 1.44738 D50 2.46673 -0.00005 0.00000 -0.00282 -0.00284 2.46389 D51 -2.14804 -0.00005 0.00000 0.00093 0.00094 -2.14710 D52 1.99409 0.00002 0.00000 0.00252 0.00256 1.99664 D53 -2.68260 -0.00008 0.00000 -0.00548 -0.00551 -2.68811 D54 -1.66761 0.00001 0.00000 -0.00397 -0.00399 -1.67160 D55 0.00081 0.00001 0.00000 -0.00022 -0.00022 0.00059 D56 -2.14025 0.00008 0.00000 0.00138 0.00140 -2.13885 D57 -3.09730 -0.00001 0.00000 -0.00096 -0.00094 -3.09824 D58 -2.08231 0.00008 0.00000 0.00055 0.00057 -2.08174 D59 -0.41389 0.00007 0.00000 0.00430 0.00435 -0.40955 D60 -2.55495 0.00015 0.00000 0.00590 0.00596 -2.54899 D61 2.73100 -0.00005 0.00000 -0.00183 -0.00181 2.72920 D62 -2.53719 0.00003 0.00000 -0.00032 -0.00029 -2.53748 D63 -0.86878 0.00003 0.00000 0.00343 0.00349 -0.86529 D64 -3.00983 0.00010 0.00000 0.00503 0.00510 -3.00473 D65 -0.41394 0.00007 0.00000 0.00448 0.00453 -0.40941 D66 -0.86881 0.00003 0.00000 0.00377 0.00382 -0.86499 D67 -2.14802 -0.00005 0.00000 0.00116 0.00117 -2.14685 D68 0.00072 -0.00001 0.00000 0.00010 0.00010 0.00082 D69 -2.55537 0.00015 0.00000 0.00592 0.00599 -2.54938 D70 -3.01024 0.00012 0.00000 0.00521 0.00528 -3.00496 D71 1.99373 0.00003 0.00000 0.00260 0.00263 1.99636 D72 -2.14071 0.00008 0.00000 0.00154 0.00156 -2.13915 D73 -3.09752 -0.00001 0.00000 -0.00084 -0.00082 -3.09834 D74 2.73080 -0.00004 0.00000 -0.00155 -0.00153 2.72927 D75 1.45159 -0.00013 0.00000 -0.00417 -0.00418 1.44741 D76 -2.68286 -0.00008 0.00000 -0.00522 -0.00525 -2.68811 D77 -2.08264 0.00009 0.00000 0.00095 0.00097 -2.08166 D78 -2.53751 0.00006 0.00000 0.00024 0.00026 -2.53724 D79 2.46647 -0.00003 0.00000 -0.00237 -0.00239 2.46408 D80 -1.66798 0.00002 0.00000 -0.00343 -0.00346 -1.67143 D81 2.01758 0.00007 0.00000 -0.00017 -0.00011 2.01747 D82 0.41394 -0.00006 0.00000 -0.00449 -0.00454 0.40939 D83 0.86880 -0.00003 0.00000 -0.00381 -0.00386 0.86494 D84 2.14952 0.00005 0.00000 -0.00122 -0.00123 2.14829 D85 0.00081 0.00001 0.00000 -0.00022 -0.00022 0.00059 D86 2.55541 -0.00014 0.00000 -0.00582 -0.00588 2.54953 D87 3.01028 -0.00010 0.00000 -0.00513 -0.00520 3.00507 D88 -1.99219 -0.00003 0.00000 -0.00254 -0.00257 -1.99477 D89 2.14228 -0.00007 0.00000 -0.00154 -0.00156 2.14072 D90 3.09552 0.00002 0.00000 0.00095 0.00092 3.09645 D91 -2.73280 0.00005 0.00000 0.00163 0.00161 -2.73119 D92 -1.45208 0.00013 0.00000 0.00422 0.00424 -1.44784 D93 2.68240 0.00008 0.00000 0.00522 0.00525 2.68765 D94 2.08066 -0.00009 0.00000 -0.00084 -0.00086 2.07980 D95 2.53553 -0.00005 0.00000 -0.00015 -0.00018 2.53535 D96 -2.46694 0.00003 0.00000 0.00244 0.00245 -2.46449 D97 1.66753 -0.00002 0.00000 0.00344 0.00347 1.67100 D98 -2.01922 -0.00007 0.00000 0.00027 0.00021 -2.01901 D99 0.94714 -0.00031 0.00000 -0.01096 -0.01114 0.93600 D100 -0.94645 0.00034 0.00000 0.01109 0.01127 -0.93518 D101 -0.00036 0.00000 0.00000 -0.00006 -0.00006 -0.00041 D102 -0.39787 -0.00018 0.00000 -0.00382 -0.00385 -0.40171 D103 -2.27562 -0.00055 0.00000 -0.02154 -0.02150 -2.29713 D104 1.33237 0.00038 0.00000 0.02092 0.02088 1.35325 D105 0.34141 0.00015 0.00000 0.00408 0.00409 0.34550 D106 -0.05610 -0.00004 0.00000 0.00032 0.00030 -0.05580 D107 -1.93385 -0.00041 0.00000 -0.01741 -0.01736 -1.95121 D108 1.67414 0.00053 0.00000 0.02505 0.02502 1.69917 D109 2.02381 0.00008 0.00000 -0.00072 -0.00071 2.02310 D110 1.62630 -0.00011 0.00000 -0.00448 -0.00450 1.62180 D111 -0.25146 -0.00048 0.00000 -0.02220 -0.02216 -0.27362 D112 -2.92665 0.00045 0.00000 0.02026 0.02023 -2.90642 D113 -0.84408 0.00045 0.00000 0.01937 0.01936 -0.82472 D114 -1.24159 0.00026 0.00000 0.01561 0.01557 -1.22601 D115 -3.11934 -0.00011 0.00000 -0.00212 -0.00209 -3.12143 D116 0.48865 0.00082 0.00000 0.04034 0.04030 0.52895 D117 -0.00040 0.00000 0.00000 0.00010 0.00010 -0.00030 D118 0.39561 0.00019 0.00000 0.00385 0.00388 0.39949 D119 2.27462 0.00055 0.00000 0.02156 0.02152 2.29614 D120 -1.33399 -0.00038 0.00000 -0.02071 -0.02067 -1.35467 D121 -0.34247 -0.00015 0.00000 -0.00405 -0.00405 -0.34652 D122 0.05355 0.00005 0.00000 -0.00030 -0.00028 0.05327 D123 1.93256 0.00041 0.00000 0.01741 0.01736 1.94992 D124 -1.67606 -0.00052 0.00000 -0.02486 -0.02483 -1.70089 D125 -2.02398 -0.00008 0.00000 0.00072 0.00071 -2.02326 D126 -1.62797 0.00012 0.00000 0.00447 0.00449 -1.62348 D127 0.25105 0.00048 0.00000 0.02217 0.02213 0.27317 D128 2.92561 -0.00045 0.00000 -0.02010 -0.02007 2.90555 D129 0.84390 -0.00045 0.00000 -0.01937 -0.01937 0.82454 D130 1.23991 -0.00025 0.00000 -0.01562 -0.01559 1.22433 D131 3.11893 0.00011 0.00000 0.00208 0.00205 3.12098 D132 -0.48969 -0.00082 0.00000 -0.04019 -0.04014 -0.52983 Item Value Threshold Converged? Maximum Force 0.002324 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.050877 0.001800 NO RMS Displacement 0.008531 0.001200 NO Predicted change in Energy=-2.042898D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426118 0.000207 0.304514 2 1 0 1.790333 -0.000221 1.316264 3 6 0 1.043295 1.207912 -0.249616 4 6 0 1.043755 -1.207235 -0.250481 5 1 0 1.343863 2.126238 0.220585 6 1 0 0.885445 1.279718 -1.308850 7 1 0 1.344875 -2.125743 0.218971 8 1 0 0.884503 -1.278728 -1.309576 9 6 0 -1.425730 -0.000549 -0.304620 10 1 0 -1.789527 -0.001145 -1.316595 11 6 0 -1.042956 -1.207798 0.250557 12 6 0 -1.043964 1.207460 0.249581 13 1 0 -1.343496 -2.126472 -0.218930 14 1 0 -0.884773 -1.278120 1.309880 15 1 0 -1.344971 2.125424 -0.220963 16 1 0 -0.886627 1.278975 1.308982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075310 0.000000 3 C 1.382810 2.114150 0.000000 4 C 1.382801 2.113990 2.415147 0.000000 5 H 2.129276 2.433449 1.074594 3.379942 0.000000 6 H 2.128948 3.057497 1.073336 2.707424 1.807184 7 H 2.129222 2.433174 3.379909 1.074577 4.251982 8 H 2.129392 3.057801 2.707787 1.073385 3.761143 9 C 2.916176 3.601434 2.749452 2.749068 3.531248 10 H 3.601162 4.443798 3.259623 3.258641 4.087397 11 C 2.749275 3.259064 3.230831 2.146020 4.100439 12 C 2.749869 3.260298 2.146124 3.231003 2.558654 13 H 3.530937 4.086398 4.100711 2.558311 5.049813 14 H 2.825791 2.964668 3.511385 2.481727 4.212248 15 H 3.531516 4.087978 2.558606 4.100427 2.724848 16 H 2.827188 2.966902 2.481708 3.512768 2.622508 6 7 8 9 10 6 H 0.000000 7 H 3.760649 0.000000 8 H 2.558447 1.807161 0.000000 9 C 2.826498 3.530842 2.825041 0.000000 10 H 2.965829 4.086117 2.963563 1.075379 0.000000 11 C 3.512580 2.558390 2.480755 1.382818 2.114083 12 C 2.481239 4.100943 3.511565 1.382812 2.114118 13 H 4.214052 2.723801 2.621480 2.129237 2.433275 14 H 4.066196 2.622952 3.160995 2.128716 3.057387 15 H 2.621731 5.049875 4.212349 2.129151 2.433173 16 H 3.161215 4.214241 4.066398 2.128738 3.057382 11 12 13 14 15 11 C 0.000000 12 C 2.415258 0.000000 13 H 1.074572 3.379988 0.000000 14 H 1.073374 2.706969 1.807592 0.000000 15 H 3.379928 1.074558 4.251897 3.760236 0.000000 16 H 2.707164 1.073405 3.760360 2.557095 1.807564 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 1.427213 0.000283 0.299072 2 1 0 1.795294 -0.000140 1.309422 3 6 0 1.042207 1.207975 -0.253572 4 6 0 1.042796 -1.207172 -0.254474 5 1 0 1.344522 2.126310 0.215489 6 1 0 0.880304 1.279787 -1.312194 7 1 0 1.345759 -2.125671 0.213809 8 1 0 0.879499 -1.278660 -1.312954 9 6 0 -1.426944 -0.000621 -0.299152 10 1 0 -1.794608 -0.001222 -1.309728 11 6 0 -1.041984 -1.207856 0.254540 12 6 0 -1.043127 1.207401 0.253602 13 1 0 -1.344266 -2.126540 -0.213808 14 1 0 -0.879747 -1.278185 1.313249 15 1 0 -1.345982 2.125356 -0.215774 16 1 0 -0.881744 1.278910 1.312395 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5681056 3.7773002 2.3750556 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 228.9768917644 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) = -231.617173800 A.U. after 11 cycles Convg = 0.7155D-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 0.000696485 -0.000014992 -0.000544492 2 1 0.000137612 0.000007002 0.000446454 3 6 -0.007817392 0.000418507 0.002196737 4 6 -0.007862739 -0.000444466 0.002228359 5 1 -0.000395346 0.000286075 0.000161679 6 1 -0.000450597 -0.000262041 0.000087947 7 1 -0.000384713 -0.000299552 0.000166403 8 1 -0.000373876 0.000314883 0.000122593 9 6 -0.000762793 -0.000027495 0.000403438 10 1 -0.000116015 0.000001924 -0.000412305 11 6 0.007795666 -0.000273363 -0.002194227 12 6 0.007834952 0.000288932 -0.002145598 13 1 0.000393336 -0.000308446 -0.000123408 14 1 0.000446587 0.000188191 -0.000122592 15 1 0.000396932 0.000322057 -0.000126808 16 1 0.000461900 -0.000197215 -0.000144181 ------------------------------------------------------------------- Cartesian Forces: Max 0.007862739 RMS 0.002366832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001748448 RMS 0.000359252 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 0.02060 Eigenvalues --- 0.02491 0.03324 0.03786 0.03819 0.03953 Eigenvalues --- 0.04164 0.04200 0.04438 0.04931 0.04939 Eigenvalues --- 0.04966 0.05135 0.05664 0.05905 0.06190 Eigenvalues --- 0.06619 0.06643 0.06732 0.09516 0.09958 Eigenvalues --- 0.10323 0.10425 0.12444 0.25150 0.25341 Eigenvalues --- 0.25467 0.26569 0.27520 0.28013 0.28533 Eigenvalues --- 0.28641 0.32046 0.32609 0.32927 0.33386 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 0.31227 -0.31220 0.23736 -0.23727 0.23645 R12 R25 R22 R19 R13 1 -0.23640 0.16374 -0.16359 0.16098 -0.16080 RFO step: Lambda0=1.146431573D-09 Lambda=-3.02440937D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.00857308 RMS(Int)= 0.00010086 Iteration 2 RMS(Cart)= 0.00007234 RMS(Int)= 0.00006709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 0.00047 0.00000 0.00070 0.00070 2.03274 R2 2.61313 0.00075 0.00000 0.00464 0.00452 2.61766 R3 2.61311 0.00073 0.00000 0.00463 0.00452 2.61763 R4 5.19538 -0.00073 0.00000 -0.06475 -0.06472 5.13066 R5 5.19650 -0.00073 0.00000 -0.06487 -0.06484 5.13166 R6 5.33997 -0.00043 0.00000 -0.03764 -0.03759 5.30238 R7 5.34261 -0.00044 0.00000 -0.03804 -0.03799 5.30462 R8 2.03069 0.00062 0.00000 0.00132 0.00125 2.03194 R9 2.02831 0.00033 0.00000 0.00138 0.00133 2.02964 R10 5.19571 -0.00073 0.00000 -0.06514 -0.06511 5.13060 R11 4.05559 -0.00175 0.00000 -0.10050 -0.10054 3.95505 R12 4.83506 -0.00109 0.00000 -0.07473 -0.07470 4.76036 R13 4.68975 -0.00101 0.00000 -0.06460 -0.06457 4.62518 R14 2.03066 0.00062 0.00000 0.00134 0.00127 2.03193 R15 2.02840 0.00029 0.00000 0.00133 0.00128 2.02968 R16 5.19499 -0.00073 0.00000 -0.06511 -0.06509 5.12990 R17 4.05539 -0.00174 0.00000 -0.10049 -0.10053 3.95486 R18 4.83451 -0.00109 0.00000 -0.07468 -0.07465 4.75986 R19 4.68979 -0.00100 0.00000 -0.06445 -0.06442 4.62536 R20 4.83516 -0.00110 0.00000 -0.07464 -0.07461 4.76055 R21 5.34131 -0.00044 0.00000 -0.03902 -0.03898 5.30233 R22 4.68886 -0.00101 0.00000 -0.06545 -0.06543 4.62343 R23 4.83466 -0.00109 0.00000 -0.07454 -0.07452 4.76014 R24 5.33855 -0.00045 0.00000 -0.03873 -0.03868 5.29987 R25 4.68795 -0.00100 0.00000 -0.06509 -0.06507 4.62287 R26 2.03217 0.00043 0.00000 0.00066 0.00066 2.03283 R27 2.61315 0.00073 0.00000 0.00462 0.00452 2.61766 R28 2.61314 0.00076 0.00000 0.00464 0.00453 2.61767 R29 2.03065 0.00062 0.00000 0.00132 0.00125 2.03189 R30 2.02838 0.00033 0.00000 0.00134 0.00130 2.02968 R31 2.03062 0.00063 0.00000 0.00134 0.00126 2.03188 R32 2.02844 0.00031 0.00000 0.00131 0.00127 2.02971 A1 2.06140 0.00000 0.00000 -0.00064 -0.00066 2.06074 A2 2.06115 0.00000 0.00000 -0.00062 -0.00064 2.06052 A3 1.89914 0.00006 0.00000 0.00175 0.00175 1.90089 A4 1.89992 0.00006 0.00000 0.00169 0.00169 1.90161 A5 1.51282 -0.00004 0.00000 -0.00187 -0.00185 1.51097 A6 1.51373 -0.00004 0.00000 -0.00194 -0.00193 1.51180 A7 2.12378 -0.00010 0.00000 -0.00461 -0.00481 2.11897 A8 1.69840 -0.00001 0.00000 -0.00408 -0.00406 1.69434 A9 1.88732 -0.00003 0.00000 -0.00514 -0.00518 1.88214 A10 1.69809 -0.00001 0.00000 -0.00407 -0.00404 1.69405 A11 1.88741 -0.00003 0.00000 -0.00515 -0.00519 1.88222 A12 0.90943 0.00039 0.00000 0.01262 0.01269 0.92212 A13 1.01343 0.00035 0.00000 0.01169 0.01172 1.02515 A14 1.01353 0.00035 0.00000 0.01167 0.01170 1.02523 A15 0.93879 0.00026 0.00000 0.00865 0.00864 0.94742 A16 2.08700 -0.00007 0.00000 -0.00564 -0.00580 2.08120 A17 2.08818 -0.00017 0.00000 -0.00477 -0.00495 2.08322 A18 1.44320 0.00001 0.00000 0.00407 0.00405 1.44725 A19 2.17379 0.00039 0.00000 0.01624 0.01634 2.19013 A20 1.99959 0.00001 0.00000 -0.00583 -0.00610 1.99349 A21 2.25951 0.00032 0.00000 0.01674 0.01681 2.27631 A22 1.52051 -0.00005 0.00000 0.00592 0.00588 1.52639 A23 1.48895 0.00002 0.00000 0.00472 0.00469 1.49364 A24 1.42001 0.00012 0.00000 0.00885 0.00880 1.42881 A25 2.09844 0.00040 0.00000 0.02003 0.02008 2.11852 A26 0.82251 0.00040 0.00000 0.01176 0.01186 0.83437 A27 0.83228 0.00031 0.00000 0.01153 0.01160 0.84388 A28 0.73297 0.00035 0.00000 0.01040 0.01047 0.74344 A29 2.08695 -0.00006 0.00000 -0.00555 -0.00572 2.08124 A30 2.08886 -0.00021 0.00000 -0.00505 -0.00523 2.08362 A31 1.44347 0.00001 0.00000 0.00406 0.00404 1.44751 A32 2.17344 0.00039 0.00000 0.01629 0.01638 2.18982 A33 1.99951 0.00003 0.00000 -0.00575 -0.00603 1.99347 A34 2.25948 0.00031 0.00000 0.01678 0.01685 2.27632 A35 1.51974 -0.00005 0.00000 0.00598 0.00594 1.52568 A36 1.48937 0.00002 0.00000 0.00475 0.00473 1.49410 A37 1.42002 0.00015 0.00000 0.00907 0.00903 1.42905 A38 2.09806 0.00042 0.00000 0.02023 0.02029 2.11835 A39 0.82266 0.00039 0.00000 0.01175 0.01185 0.83451 A40 0.83235 0.00031 0.00000 0.01152 0.01159 0.84394 A41 0.73303 0.00035 0.00000 0.01039 0.01045 0.74348 A42 0.90950 0.00039 0.00000 0.01274 0.01281 0.92230 A43 1.01410 0.00034 0.00000 0.01193 0.01197 1.02607 A44 1.89955 0.00006 0.00000 0.00157 0.00156 1.90111 A45 1.69826 -0.00001 0.00000 -0.00392 -0.00390 1.69436 A46 1.01372 0.00036 0.00000 0.01205 0.01209 1.02581 A47 1.89883 0.00006 0.00000 0.00161 0.00161 1.90044 A48 1.69871 -0.00001 0.00000 -0.00397 -0.00395 1.69476 A49 0.93958 0.00025 0.00000 0.00913 0.00913 0.94871 A50 1.51329 -0.00004 0.00000 -0.00215 -0.00214 1.51115 A51 1.88783 -0.00003 0.00000 -0.00468 -0.00472 1.88311 A52 1.51240 -0.00003 0.00000 -0.00208 -0.00207 1.51034 A53 1.88815 -0.00005 0.00000 -0.00481 -0.00484 1.88331 A54 2.06119 0.00000 0.00000 -0.00051 -0.00053 2.06066 A55 2.06125 0.00000 0.00000 -0.00048 -0.00050 2.06075 A56 2.12392 -0.00010 0.00000 -0.00481 -0.00500 2.11892 A57 0.82260 0.00039 0.00000 0.01173 0.01182 0.83442 A58 0.83271 0.00030 0.00000 0.01153 0.01161 0.84432 A59 1.44332 0.00001 0.00000 0.00393 0.00391 1.44723 A60 2.25932 0.00031 0.00000 0.01664 0.01671 2.27603 A61 0.73297 0.00035 0.00000 0.01042 0.01048 0.74345 A62 2.17322 0.00039 0.00000 0.01609 0.01618 2.18940 A63 1.51967 -0.00005 0.00000 0.00592 0.00588 1.52556 A64 1.42137 0.00013 0.00000 0.00947 0.00944 1.43081 A65 1.48880 0.00004 0.00000 0.00459 0.00456 1.49335 A66 2.09935 0.00041 0.00000 0.02069 0.02076 2.12011 A67 2.08696 -0.00006 0.00000 -0.00563 -0.00578 2.08118 A68 2.08773 -0.00018 0.00000 -0.00504 -0.00526 2.08247 A69 2.00027 0.00000 0.00000 -0.00575 -0.00602 1.99425 A70 0.82247 0.00040 0.00000 0.01172 0.01181 0.83429 A71 0.83234 0.00032 0.00000 0.01164 0.01172 0.84405 A72 1.44292 0.00001 0.00000 0.00397 0.00395 1.44687 A73 2.25934 0.00031 0.00000 0.01662 0.01669 2.27603 A74 0.73287 0.00035 0.00000 0.01044 0.01050 0.74337 A75 2.17341 0.00039 0.00000 0.01609 0.01618 2.18959 A76 1.52048 -0.00005 0.00000 0.00587 0.00584 1.52631 A77 1.42070 0.00013 0.00000 0.00941 0.00938 1.43008 A78 1.48861 0.00002 0.00000 0.00450 0.00447 1.49308 A79 2.09899 0.00042 0.00000 0.02066 0.02073 2.11972 A80 2.08684 -0.00006 0.00000 -0.00562 -0.00577 2.08108 A81 2.08773 -0.00017 0.00000 -0.00504 -0.00525 2.08248 A82 2.00020 0.00000 0.00000 -0.00573 -0.00600 1.99420 D1 0.27326 0.00029 0.00000 0.02151 0.02148 0.29474 D2 2.90546 -0.00020 0.00000 -0.01560 -0.01555 2.88991 D3 -2.02362 -0.00007 0.00000 0.00073 0.00072 -2.02290 D4 -1.62390 0.00011 0.00000 0.00446 0.00447 -1.61944 D5 3.12096 -0.00008 0.00000 -0.00138 -0.00137 3.11959 D6 -0.53002 -0.00058 0.00000 -0.03848 -0.03841 -0.56843 D7 0.82409 -0.00044 0.00000 -0.02216 -0.02214 0.80195 D8 1.22380 -0.00027 0.00000 -0.01843 -0.01839 1.20541 D9 2.29646 0.00036 0.00000 0.02068 0.02066 2.31712 D10 -1.35452 -0.00014 0.00000 -0.01642 -0.01637 -1.37089 D11 -0.00041 0.00000 0.00000 -0.00010 -0.00010 -0.00051 D12 0.39930 0.00017 0.00000 0.00363 0.00365 0.40295 D13 1.95009 0.00023 0.00000 0.01609 0.01606 1.96614 D14 -1.70089 -0.00027 0.00000 -0.02102 -0.02098 -1.72187 D15 -0.34679 -0.00013 0.00000 -0.00469 -0.00471 -0.35149 D16 0.05293 0.00004 0.00000 -0.00096 -0.00096 0.05197 D17 -0.27345 -0.00030 0.00000 -0.02158 -0.02155 -0.29500 D18 -2.90682 0.00022 0.00000 0.01585 0.01580 -2.89102 D19 2.02354 0.00007 0.00000 -0.00072 -0.00071 2.02283 D20 1.62224 -0.00010 0.00000 -0.00435 -0.00436 1.61789 D21 -3.12120 0.00008 0.00000 0.00131 0.00130 -3.11989 D22 0.52862 0.00059 0.00000 0.03873 0.03866 0.56728 D23 -0.82420 0.00044 0.00000 0.02216 0.02214 -0.80206 D24 -1.22550 0.00027 0.00000 0.01854 0.01850 -1.20700 D25 -2.29729 -0.00036 0.00000 -0.02069 -0.02068 -2.31797 D26 1.35253 0.00015 0.00000 0.01673 0.01668 1.36920 D27 -0.00030 0.00000 0.00000 0.00016 0.00016 -0.00013 D28 -0.40160 -0.00017 0.00000 -0.00346 -0.00348 -0.40508 D29 -1.95133 -0.00023 0.00000 -0.01607 -0.01604 -1.96737 D30 1.69849 0.00028 0.00000 0.02136 0.02132 1.71981 D31 0.34567 0.00013 0.00000 0.00479 0.00480 0.35047 D32 -0.05563 -0.00004 0.00000 0.00116 0.00116 -0.05448 D33 -1.44758 0.00014 0.00000 0.00462 0.00466 -1.44292 D34 -2.46397 -0.00002 0.00000 0.00139 0.00140 -2.46257 D35 2.14865 0.00002 0.00000 -0.00187 -0.00189 2.14676 D36 -1.99458 0.00006 0.00000 0.00028 0.00028 -1.99431 D37 2.68778 0.00012 0.00000 0.00668 0.00673 2.69451 D38 1.67139 -0.00004 0.00000 0.00345 0.00347 1.67486 D39 0.00082 0.00000 0.00000 0.00019 0.00019 0.00101 D40 2.14078 0.00005 0.00000 0.00234 0.00235 2.14312 D41 3.09647 0.00003 0.00000 0.00104 0.00104 3.09752 D42 2.08008 -0.00013 0.00000 -0.00219 -0.00222 2.07787 D43 0.40952 -0.00009 0.00000 -0.00545 -0.00551 0.40401 D44 2.54947 -0.00005 0.00000 -0.00330 -0.00334 2.54613 D45 -2.73111 0.00005 0.00000 0.00215 0.00216 -2.72895 D46 2.53569 -0.00011 0.00000 -0.00108 -0.00110 2.53459 D47 0.86512 -0.00008 0.00000 -0.00434 -0.00439 0.86074 D48 3.00508 -0.00003 0.00000 -0.00219 -0.00223 3.00285 D49 1.44738 -0.00014 0.00000 -0.00466 -0.00471 1.44268 D50 2.46389 0.00001 0.00000 -0.00147 -0.00148 2.46242 D51 -2.14710 -0.00002 0.00000 0.00172 0.00174 -2.14536 D52 1.99664 -0.00007 0.00000 -0.00047 -0.00046 1.99618 D53 -2.68811 -0.00012 0.00000 -0.00672 -0.00677 -2.69488 D54 -1.67160 0.00003 0.00000 -0.00352 -0.00354 -1.67514 D55 0.00059 0.00000 0.00000 -0.00033 -0.00033 0.00026 D56 -2.13885 -0.00005 0.00000 -0.00252 -0.00253 -2.14138 D57 -3.09824 -0.00002 0.00000 -0.00093 -0.00093 -3.09918 D58 -2.08174 0.00013 0.00000 0.00227 0.00230 -2.07944 D59 -0.40955 0.00010 0.00000 0.00546 0.00551 -0.40403 D60 -2.54899 0.00005 0.00000 0.00327 0.00331 -2.54568 D61 2.72920 -0.00004 0.00000 -0.00204 -0.00204 2.72715 D62 -2.53748 0.00011 0.00000 0.00116 0.00119 -2.53630 D63 -0.86529 0.00008 0.00000 0.00435 0.00440 -0.86089 D64 -3.00473 0.00003 0.00000 0.00216 0.00220 -3.00253 D65 -0.40941 0.00010 0.00000 0.00576 0.00581 -0.40360 D66 -0.86499 0.00008 0.00000 0.00467 0.00472 -0.86027 D67 -2.14685 -0.00002 0.00000 0.00209 0.00211 -2.14474 D68 0.00082 0.00000 0.00000 0.00019 0.00019 0.00101 D69 -2.54938 0.00006 0.00000 0.00346 0.00350 -2.54588 D70 -3.00496 0.00004 0.00000 0.00237 0.00241 -3.00256 D71 1.99636 -0.00005 0.00000 -0.00021 -0.00020 1.99616 D72 -2.13915 -0.00004 0.00000 -0.00211 -0.00213 -2.14128 D73 -3.09834 -0.00001 0.00000 -0.00070 -0.00070 -3.09904 D74 2.72927 -0.00004 0.00000 -0.00179 -0.00179 2.72747 D75 1.44741 -0.00013 0.00000 -0.00437 -0.00441 1.44300 D76 -2.68811 -0.00011 0.00000 -0.00627 -0.00633 -2.69443 D77 -2.08166 0.00013 0.00000 0.00248 0.00251 -2.07915 D78 -2.53724 0.00011 0.00000 0.00139 0.00142 -2.53583 D79 2.46408 0.00001 0.00000 -0.00119 -0.00119 2.46289 D80 -1.67143 0.00003 0.00000 -0.00309 -0.00311 -1.67455 D81 2.01747 0.00014 0.00000 0.00189 0.00193 2.01940 D82 0.40939 -0.00010 0.00000 -0.00575 -0.00581 0.40359 D83 0.86494 -0.00007 0.00000 -0.00471 -0.00475 0.86019 D84 2.14829 0.00002 0.00000 -0.00221 -0.00222 2.14607 D85 0.00059 0.00000 0.00000 -0.00033 -0.00033 0.00026 D86 2.54953 -0.00005 0.00000 -0.00332 -0.00336 2.54617 D87 3.00507 -0.00003 0.00000 -0.00227 -0.00231 3.00277 D88 -1.99477 0.00006 0.00000 0.00023 0.00023 -1.99454 D89 2.14072 0.00004 0.00000 0.00211 0.00212 2.14284 D90 3.09645 0.00002 0.00000 0.00088 0.00088 3.09732 D91 -2.73119 0.00004 0.00000 0.00192 0.00193 -2.72926 D92 -1.44784 0.00013 0.00000 0.00442 0.00446 -1.44338 D93 2.68765 0.00012 0.00000 0.00630 0.00636 2.69400 D94 2.07980 -0.00012 0.00000 -0.00229 -0.00232 2.07748 D95 2.53535 -0.00010 0.00000 -0.00125 -0.00127 2.53408 D96 -2.46449 -0.00001 0.00000 0.00125 0.00126 -2.46323 D97 1.67100 -0.00003 0.00000 0.00313 0.00316 1.67415 D98 -2.01901 -0.00014 0.00000 -0.00174 -0.00179 -2.02080 D99 0.93600 -0.00034 0.00000 -0.01212 -0.01228 0.92372 D100 -0.93518 0.00037 0.00000 0.01224 0.01239 -0.92279 D101 -0.00041 0.00000 0.00000 -0.00010 -0.00010 -0.00051 D102 -0.40171 -0.00016 0.00000 -0.00378 -0.00379 -0.40551 D103 -2.29713 -0.00036 0.00000 -0.02068 -0.02066 -2.31779 D104 1.35325 0.00015 0.00000 0.01682 0.01677 1.37002 D105 0.34550 0.00013 0.00000 0.00446 0.00447 0.34997 D106 -0.05580 -0.00003 0.00000 0.00078 0.00078 -0.05502 D107 -1.95121 -0.00023 0.00000 -0.01612 -0.01609 -1.96731 D108 1.69917 0.00028 0.00000 0.02138 0.02133 1.72050 D109 2.02310 0.00006 0.00000 -0.00099 -0.00098 2.02211 D110 1.62180 -0.00010 0.00000 -0.00467 -0.00468 1.61712 D111 -0.27362 -0.00030 0.00000 -0.02157 -0.02154 -0.29516 D112 -2.90642 0.00021 0.00000 0.01593 0.01588 -2.89054 D113 -0.82472 0.00044 0.00000 0.02160 0.02158 -0.80313 D114 -1.22601 0.00028 0.00000 0.01792 0.01789 -1.20812 D115 -3.12143 0.00008 0.00000 0.00102 0.00102 -3.12041 D116 0.52895 0.00059 0.00000 0.03853 0.03845 0.56740 D117 -0.00030 0.00000 0.00000 0.00016 0.00016 -0.00013 D118 0.39949 0.00017 0.00000 0.00389 0.00390 0.40340 D119 2.29614 0.00036 0.00000 0.02075 0.02073 2.31687 D120 -1.35467 -0.00014 0.00000 -0.01662 -0.01656 -1.37123 D121 -0.34652 -0.00013 0.00000 -0.00441 -0.00442 -0.35094 D122 0.05327 0.00004 0.00000 -0.00068 -0.00068 0.05259 D123 1.94992 0.00023 0.00000 0.01618 0.01616 1.96607 D124 -1.70089 -0.00027 0.00000 -0.02119 -0.02114 -1.72203 D125 -2.02326 -0.00006 0.00000 0.00102 0.00101 -2.02225 D126 -1.62348 0.00010 0.00000 0.00475 0.00475 -1.61872 D127 0.27317 0.00030 0.00000 0.02161 0.02158 0.29476 D128 2.90555 -0.00021 0.00000 -0.01576 -0.01571 2.88984 D129 0.82454 -0.00044 0.00000 -0.02158 -0.02156 0.80298 D130 1.22433 -0.00027 0.00000 -0.01785 -0.01782 1.20651 D131 3.12098 -0.00008 0.00000 -0.00099 -0.00099 3.11999 D132 -0.52983 -0.00058 0.00000 -0.03836 -0.03829 -0.56812 Item Value Threshold Converged? Maximum Force 0.001748 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.049592 0.001800 NO RMS Displacement 0.008570 0.001200 NO Predicted change in Energy=-1.376721D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413799 0.000210 0.304530 2 1 0 1.778987 -0.000155 1.316324 3 6 0 1.017104 1.208346 -0.244860 4 6 0 1.017555 -1.207725 -0.245597 5 1 0 1.328325 2.125350 0.222499 6 1 0 0.872648 1.281872 -1.306595 7 1 0 1.329329 -2.124916 0.221006 8 1 0 0.871988 -1.280785 -1.307237 9 6 0 -1.413162 -0.000542 -0.304894 10 1 0 -1.777652 -0.001124 -1.316989 11 6 0 -1.016768 -1.208205 0.245765 12 6 0 -1.017721 1.207854 0.244841 13 1 0 -1.327938 -2.125580 -0.220841 14 1 0 -0.872680 -1.279917 1.307700 15 1 0 -1.329340 2.124562 -0.222760 16 1 0 -0.874333 1.280680 1.306810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075681 0.000000 3 C 1.385204 2.116185 0.000000 4 C 1.385191 2.116034 2.416071 0.000000 5 H 2.128440 2.432555 1.075257 3.380100 0.000000 6 H 2.128668 3.056918 1.074037 2.710131 1.804778 7 H 2.128443 2.432390 3.380111 1.075249 4.250266 8 H 2.128920 3.057079 2.710255 1.074061 3.761661 9 C 2.891904 3.580246 2.714997 2.714625 3.509033 10 H 3.579760 4.425383 3.228457 3.227529 4.066817 11 C 2.715028 3.228270 3.196415 2.092823 4.075854 12 C 2.715559 3.229387 2.092921 3.196545 2.519172 13 H 3.508863 4.066114 4.076133 2.518811 5.032165 14 H 2.805897 2.944350 3.489008 2.447637 4.197371 15 H 3.509376 4.067542 2.519074 4.075852 2.694705 16 H 2.807083 2.946309 2.447538 3.490181 2.596324 6 7 8 9 10 6 H 0.000000 7 H 3.761426 0.000000 8 H 2.562658 1.804783 0.000000 9 C 2.805872 3.508673 2.804572 0.000000 10 H 2.944533 4.065618 2.942485 1.075728 0.000000 11 C 3.490014 2.518957 2.446320 1.385208 2.116173 12 C 2.446616 4.076342 3.489022 1.385209 2.116231 13 H 4.199068 2.693751 2.594920 2.128406 2.432509 14 H 4.055055 2.596876 3.143526 2.128234 3.056678 15 H 2.594913 5.032246 4.197418 2.128342 2.432459 16 H 3.143537 4.199187 4.055118 2.128252 3.056685 11 12 13 14 15 11 C 0.000000 12 C 2.416059 0.000000 13 H 1.075232 3.380071 0.000000 14 H 1.074062 2.709191 1.805226 0.000000 15 H 3.380022 1.075225 4.250142 3.760495 0.000000 16 H 2.709364 1.074077 3.760596 2.560598 1.805201 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 1.416438 0.000293 0.291600 2 1 0 1.790877 -0.000082 1.300007 3 6 0 1.014656 1.208423 -0.254096 4 6 0 1.015244 -1.207648 -0.254913 5 1 0 1.330090 2.125430 0.210421 6 1 0 0.860479 1.281972 -1.314462 7 1 0 1.331333 -2.124835 0.208787 8 1 0 0.859965 -1.280685 -1.315177 9 6 0 -1.415985 -0.000609 -0.291908 10 1 0 -1.789729 -0.001181 -1.300623 11 6 0 -1.014494 -1.208264 0.255059 12 6 0 -1.015598 1.207794 0.254220 13 1 0 -1.329869 -2.125644 -0.208705 14 1 0 -0.860681 -1.280001 1.315628 15 1 0 -1.331540 2.124498 -0.210480 16 1 0 -0.862494 1.280596 1.314833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710010 3.8910204 2.4174330 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 230.1584245724 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) = -231.618525240 A.U. after 9 cycles Convg = 0.9994D-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 0.001440812 -0.000007376 -0.000053022 2 1 0.000128986 0.000009179 0.000178323 3 6 -0.004615810 0.000047756 0.001299211 4 6 -0.004653843 -0.000065672 0.001324434 5 1 -0.000616768 0.000200293 0.000186019 6 1 -0.000511187 -0.000242117 0.000307161 7 1 -0.000608694 -0.000204229 0.000189228 8 1 -0.000457960 0.000268059 0.000324616 9 6 -0.001531044 -0.000013330 -0.000028595 10 1 -0.000104272 0.000004462 -0.000159130 11 6 0.004572844 0.000109147 -0.001313233 12 6 0.004597769 -0.000106955 -0.001283295 13 1 0.000620915 -0.000226290 -0.000145927 14 1 0.000551650 0.000143466 -0.000335284 15 1 0.000625946 0.000235166 -0.000146815 16 1 0.000560654 -0.000151558 -0.000343690 ------------------------------------------------------------------- Cartesian Forces: Max 0.004653843 RMS 0.001442583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001008840 RMS 0.000225448 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 0.02050 Eigenvalues --- 0.02447 0.03288 0.03754 0.03777 0.03981 Eigenvalues --- 0.04178 0.04182 0.04440 0.04923 0.04939 Eigenvalues --- 0.04959 0.05164 0.05708 0.05935 0.06162 Eigenvalues --- 0.06692 0.06713 0.06762 0.09560 0.10027 Eigenvalues --- 0.10368 0.10474 0.12580 0.24952 0.25158 Eigenvalues --- 0.25232 0.26418 0.27265 0.27781 0.28269 Eigenvalues --- 0.28459 0.31909 0.32478 0.32737 0.33249 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 0.31296 -0.31283 0.23713 -0.23698 0.23619 R12 R25 R22 R19 R13 1 -0.23609 0.16376 -0.16356 0.16101 -0.16079 RFO step: Lambda0=5.856534528D-11 Lambda=-1.33240728D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.774 Iteration 1 RMS(Cart)= 0.00870682 RMS(Int)= 0.00009960 Iteration 2 RMS(Cart)= 0.00007013 RMS(Int)= 0.00006619 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00021 0.00000 0.00045 0.00045 2.03320 R2 2.61766 0.00040 0.00000 0.00482 0.00473 2.62239 R3 2.61763 0.00039 0.00000 0.00481 0.00472 2.62235 R4 5.13066 -0.00028 0.00000 -0.05979 -0.05977 5.07089 R5 5.13166 -0.00028 0.00000 -0.06002 -0.06000 5.07166 R6 5.30238 -0.00029 0.00000 -0.03966 -0.03960 5.26278 R7 5.30462 -0.00030 0.00000 -0.04017 -0.04011 5.26451 R8 2.03194 0.00035 0.00000 0.00080 0.00070 2.03265 R9 2.02964 0.00011 0.00000 0.00080 0.00072 2.03036 R10 5.13060 -0.00027 0.00000 -0.06010 -0.06009 5.07051 R11 3.95505 -0.00101 0.00000 -0.09869 -0.09874 3.85631 R12 4.76036 -0.00076 0.00000 -0.07637 -0.07634 4.68402 R13 4.62518 -0.00077 0.00000 -0.06910 -0.06907 4.55610 R14 2.03193 0.00035 0.00000 0.00081 0.00071 2.03264 R15 2.02968 0.00009 0.00000 0.00077 0.00070 2.03038 R16 5.12990 -0.00027 0.00000 -0.06004 -0.06003 5.06987 R17 3.95486 -0.00101 0.00000 -0.09860 -0.09865 3.85621 R18 4.75986 -0.00076 0.00000 -0.07620 -0.07617 4.68369 R19 4.62536 -0.00077 0.00000 -0.06895 -0.06891 4.55645 R20 4.76055 -0.00075 0.00000 -0.07609 -0.07606 4.68449 R21 5.30233 -0.00030 0.00000 -0.04094 -0.04088 5.26145 R22 4.62343 -0.00076 0.00000 -0.06956 -0.06954 4.55390 R23 4.76014 -0.00075 0.00000 -0.07591 -0.07589 4.68425 R24 5.29987 -0.00030 0.00000 -0.04047 -0.04041 5.25947 R25 4.62287 -0.00075 0.00000 -0.06909 -0.06907 4.55381 R26 2.03283 0.00019 0.00000 0.00039 0.00039 2.03322 R27 2.61766 0.00038 0.00000 0.00475 0.00467 2.62234 R28 2.61767 0.00039 0.00000 0.00477 0.00469 2.62236 R29 2.03189 0.00036 0.00000 0.00083 0.00073 2.03263 R30 2.02968 0.00012 0.00000 0.00077 0.00070 2.03039 R31 2.03188 0.00037 0.00000 0.00085 0.00074 2.03263 R32 2.02971 0.00011 0.00000 0.00075 0.00068 2.03039 A1 2.06074 0.00005 0.00000 -0.00029 -0.00032 2.06042 A2 2.06052 0.00006 0.00000 -0.00021 -0.00024 2.06028 A3 1.90089 0.00008 0.00000 0.00246 0.00246 1.90335 A4 1.90161 0.00008 0.00000 0.00234 0.00234 1.90395 A5 1.51097 0.00004 0.00000 -0.00104 -0.00103 1.50993 A6 1.51180 0.00003 0.00000 -0.00119 -0.00118 1.51062 A7 2.11897 -0.00020 0.00000 -0.00646 -0.00670 2.11227 A8 1.69434 -0.00014 0.00000 -0.00597 -0.00596 1.68838 A9 1.88214 -0.00013 0.00000 -0.00694 -0.00698 1.87516 A10 1.69405 -0.00014 0.00000 -0.00593 -0.00592 1.68812 A11 1.88222 -0.00013 0.00000 -0.00695 -0.00699 1.87523 A12 0.92212 0.00014 0.00000 0.01155 0.01160 0.93372 A13 1.02515 0.00014 0.00000 0.01088 0.01090 1.03606 A14 1.02523 0.00014 0.00000 0.01086 0.01088 1.03611 A15 0.94742 0.00012 0.00000 0.00808 0.00807 0.95550 A16 2.08120 -0.00008 0.00000 -0.00494 -0.00511 2.07610 A17 2.08322 -0.00007 0.00000 -0.00558 -0.00572 2.07751 A18 1.44725 0.00013 0.00000 0.00595 0.00594 1.45319 A19 2.19013 0.00033 0.00000 0.01818 0.01830 2.20843 A20 1.99349 0.00004 0.00000 -0.00519 -0.00540 1.98809 A21 2.27631 0.00008 0.00000 0.01446 0.01452 2.29083 A22 1.52639 -0.00012 0.00000 0.00314 0.00310 1.52949 A23 1.49364 -0.00007 0.00000 0.00342 0.00338 1.49702 A24 1.42881 -0.00001 0.00000 0.00648 0.00642 1.43523 A25 2.11852 0.00016 0.00000 0.01758 0.01766 2.13619 A26 0.83437 0.00021 0.00000 0.01183 0.01192 0.84630 A27 0.84388 0.00018 0.00000 0.01140 0.01149 0.85537 A28 0.74344 0.00022 0.00000 0.01108 0.01117 0.75461 A29 2.08124 -0.00007 0.00000 -0.00486 -0.00503 2.07621 A30 2.08362 -0.00009 0.00000 -0.00585 -0.00600 2.07763 A31 1.44751 0.00014 0.00000 0.00593 0.00592 1.45343 A32 2.18982 0.00033 0.00000 0.01822 0.01834 2.20816 A33 1.99347 0.00005 0.00000 -0.00515 -0.00537 1.98811 A34 2.27632 0.00007 0.00000 0.01450 0.01456 2.29089 A35 1.52568 -0.00012 0.00000 0.00323 0.00319 1.52887 A36 1.49410 -0.00007 0.00000 0.00344 0.00340 1.49750 A37 1.42905 0.00001 0.00000 0.00671 0.00665 1.43570 A38 2.11835 0.00018 0.00000 0.01780 0.01788 2.13623 A39 0.83451 0.00021 0.00000 0.01181 0.01190 0.84641 A40 0.84394 0.00018 0.00000 0.01138 0.01147 0.85541 A41 0.74348 0.00022 0.00000 0.01104 0.01114 0.75462 A42 0.92230 0.00015 0.00000 0.01166 0.01170 0.93401 A43 1.02607 0.00013 0.00000 0.01094 0.01096 1.03703 A44 1.90111 0.00008 0.00000 0.00218 0.00218 1.90329 A45 1.69436 -0.00014 0.00000 -0.00583 -0.00582 1.68855 A46 1.02581 0.00014 0.00000 0.01106 0.01109 1.03690 A47 1.90044 0.00008 0.00000 0.00228 0.00228 1.90272 A48 1.69476 -0.00014 0.00000 -0.00592 -0.00591 1.68885 A49 0.94871 0.00009 0.00000 0.00819 0.00820 0.95691 A50 1.51115 0.00003 0.00000 -0.00141 -0.00140 1.50975 A51 1.88311 -0.00014 0.00000 -0.00670 -0.00673 1.87638 A52 1.51034 0.00004 0.00000 -0.00129 -0.00128 1.50906 A53 1.88331 -0.00015 0.00000 -0.00685 -0.00688 1.87643 A54 2.06066 0.00006 0.00000 -0.00014 -0.00017 2.06049 A55 2.06075 0.00006 0.00000 -0.00015 -0.00018 2.06057 A56 2.11892 -0.00021 0.00000 -0.00665 -0.00688 2.11205 A57 0.83442 0.00021 0.00000 0.01176 0.01185 0.84628 A58 0.84432 0.00016 0.00000 0.01128 0.01136 0.85568 A59 1.44723 0.00014 0.00000 0.00585 0.00583 1.45306 A60 2.27603 0.00007 0.00000 0.01428 0.01434 2.29036 A61 0.74345 0.00022 0.00000 0.01111 0.01120 0.75465 A62 2.18940 0.00033 0.00000 0.01806 0.01817 2.20757 A63 1.52556 -0.00012 0.00000 0.00309 0.00304 1.52860 A64 1.43081 -0.00003 0.00000 0.00672 0.00667 1.43748 A65 1.49335 -0.00005 0.00000 0.00336 0.00332 1.49667 A66 2.12011 0.00015 0.00000 0.01794 0.01802 2.13814 A67 2.08118 -0.00007 0.00000 -0.00486 -0.00501 2.07616 A68 2.08247 -0.00003 0.00000 -0.00544 -0.00561 2.07686 A69 1.99425 0.00000 0.00000 -0.00548 -0.00568 1.98858 A70 0.83429 0.00021 0.00000 0.01178 0.01187 0.84615 A71 0.84405 0.00017 0.00000 0.01141 0.01150 0.85555 A72 1.44687 0.00014 0.00000 0.00592 0.00591 1.45278 A73 2.27603 0.00007 0.00000 0.01426 0.01432 2.29035 A74 0.74337 0.00022 0.00000 0.01115 0.01124 0.75462 A75 2.18959 0.00033 0.00000 0.01809 0.01820 2.20779 A76 1.52631 -0.00012 0.00000 0.00300 0.00296 1.52927 A77 1.43008 -0.00003 0.00000 0.00671 0.00666 1.43674 A78 1.49308 -0.00006 0.00000 0.00327 0.00323 1.49631 A79 2.11972 0.00015 0.00000 0.01796 0.01805 2.13777 A80 2.08108 -0.00007 0.00000 -0.00486 -0.00502 2.07606 A81 2.08248 -0.00003 0.00000 -0.00544 -0.00560 2.07688 A82 1.99420 0.00000 0.00000 -0.00545 -0.00565 1.98856 D1 0.29474 0.00012 0.00000 0.02045 0.02044 0.31517 D2 2.88991 -0.00007 0.00000 -0.01259 -0.01254 2.87737 D3 -2.02290 -0.00003 0.00000 0.00099 0.00098 -2.02192 D4 -1.61944 0.00010 0.00000 0.00504 0.00505 -1.61439 D5 3.11959 -0.00020 0.00000 -0.00450 -0.00445 3.11514 D6 -0.56843 -0.00040 0.00000 -0.03753 -0.03743 -0.60585 D7 0.80195 -0.00035 0.00000 -0.02396 -0.02390 0.77805 D8 1.20541 -0.00023 0.00000 -0.01990 -0.01984 1.18558 D9 2.31712 0.00015 0.00000 0.01939 0.01938 2.33651 D10 -1.37089 -0.00005 0.00000 -0.01364 -0.01360 -1.38449 D11 -0.00051 0.00000 0.00000 -0.00007 -0.00007 -0.00058 D12 0.40295 0.00012 0.00000 0.00399 0.00400 0.40694 D13 1.96614 0.00011 0.00000 0.01515 0.01513 1.98127 D14 -1.72187 -0.00008 0.00000 -0.01789 -0.01785 -1.73972 D15 -0.35149 -0.00004 0.00000 -0.00431 -0.00433 -0.35582 D16 0.05197 0.00009 0.00000 -0.00026 -0.00026 0.05171 D17 -0.29500 -0.00013 0.00000 -0.02051 -0.02050 -0.31550 D18 -2.89102 0.00008 0.00000 0.01290 0.01285 -2.87816 D19 2.02283 0.00003 0.00000 -0.00099 -0.00098 2.02185 D20 1.61789 -0.00009 0.00000 -0.00488 -0.00488 1.61300 D21 -3.11989 0.00020 0.00000 0.00444 0.00440 -3.11550 D22 0.56728 0.00041 0.00000 0.03785 0.03775 0.60503 D23 -0.80206 0.00035 0.00000 0.02397 0.02391 -0.77815 D24 -1.20700 0.00023 0.00000 0.02008 0.02002 -1.18699 D25 -2.31797 -0.00015 0.00000 -0.01937 -0.01936 -2.33733 D26 1.36920 0.00006 0.00000 0.01404 0.01399 1.38320 D27 -0.00013 0.00000 0.00000 0.00016 0.00016 0.00002 D28 -0.40508 -0.00012 0.00000 -0.00373 -0.00374 -0.40882 D29 -1.96737 -0.00011 0.00000 -0.01507 -0.01505 -1.98241 D30 1.71981 0.00009 0.00000 0.01834 0.01831 1.73811 D31 0.35047 0.00004 0.00000 0.00446 0.00447 0.35494 D32 -0.05448 -0.00008 0.00000 0.00057 0.00057 -0.05390 D33 -1.44292 0.00009 0.00000 0.00468 0.00475 -1.43817 D34 -2.46257 -0.00005 0.00000 0.00030 0.00031 -2.46226 D35 2.14676 0.00002 0.00000 -0.00221 -0.00224 2.14452 D36 -1.99431 0.00008 0.00000 0.00227 0.00229 -1.99202 D37 2.69451 0.00007 0.00000 0.00701 0.00711 2.70162 D38 1.67486 -0.00007 0.00000 0.00263 0.00267 1.67753 D39 0.00101 0.00000 0.00000 0.00012 0.00012 0.00113 D40 2.14312 0.00006 0.00000 0.00461 0.00465 2.14777 D41 3.09752 0.00002 0.00000 0.00095 0.00097 3.09849 D42 2.07787 -0.00012 0.00000 -0.00343 -0.00346 2.07440 D43 0.40401 -0.00005 0.00000 -0.00595 -0.00601 0.39800 D44 2.54613 0.00001 0.00000 -0.00146 -0.00148 2.54465 D45 -2.72895 0.00003 0.00000 0.00219 0.00223 -2.72672 D46 2.53459 -0.00011 0.00000 -0.00219 -0.00221 2.53238 D47 0.86074 -0.00004 0.00000 -0.00470 -0.00476 0.85598 D48 3.00285 0.00002 0.00000 -0.00021 -0.00023 3.00262 D49 1.44268 -0.00009 0.00000 -0.00476 -0.00483 1.43785 D50 2.46242 0.00004 0.00000 -0.00040 -0.00040 2.46201 D51 -2.14536 -0.00003 0.00000 0.00197 0.00199 -2.14337 D52 1.99618 -0.00009 0.00000 -0.00257 -0.00259 1.99359 D53 -2.69488 -0.00007 0.00000 -0.00704 -0.00713 -2.70201 D54 -1.67514 0.00006 0.00000 -0.00267 -0.00270 -1.67785 D55 0.00026 0.00000 0.00000 -0.00031 -0.00030 -0.00004 D56 -2.14138 -0.00006 0.00000 -0.00485 -0.00489 -2.14627 D57 -3.09918 -0.00001 0.00000 -0.00077 -0.00080 -3.09998 D58 -2.07944 0.00012 0.00000 0.00359 0.00362 -2.07581 D59 -0.40403 0.00005 0.00000 0.00596 0.00602 -0.39801 D60 -2.54568 -0.00001 0.00000 0.00142 0.00144 -2.54424 D61 2.72715 -0.00002 0.00000 -0.00200 -0.00203 2.72512 D62 -2.53630 0.00011 0.00000 0.00237 0.00239 -2.53391 D63 -0.86089 0.00004 0.00000 0.00473 0.00479 -0.85610 D64 -3.00253 -0.00002 0.00000 0.00019 0.00021 -3.00233 D65 -0.40360 0.00005 0.00000 0.00620 0.00627 -0.39733 D66 -0.86027 0.00004 0.00000 0.00492 0.00498 -0.85529 D67 -2.14474 -0.00002 0.00000 0.00232 0.00235 -2.14240 D68 0.00101 0.00000 0.00000 0.00012 0.00012 0.00113 D69 -2.54588 0.00000 0.00000 0.00165 0.00168 -2.54421 D70 -3.00256 -0.00001 0.00000 0.00037 0.00039 -3.00217 D71 1.99616 -0.00007 0.00000 -0.00224 -0.00225 1.99391 D72 -2.14128 -0.00005 0.00000 -0.00443 -0.00448 -2.14575 D73 -3.09904 -0.00001 0.00000 -0.00058 -0.00061 -3.09965 D74 2.72747 -0.00002 0.00000 -0.00186 -0.00190 2.72557 D75 1.44300 -0.00009 0.00000 -0.00447 -0.00453 1.43847 D76 -2.69443 -0.00007 0.00000 -0.00667 -0.00676 -2.70119 D77 -2.07915 0.00011 0.00000 0.00365 0.00368 -2.07547 D78 -2.53583 0.00010 0.00000 0.00237 0.00239 -2.53343 D79 2.46289 0.00003 0.00000 -0.00024 -0.00024 2.46265 D80 -1.67455 0.00006 0.00000 -0.00243 -0.00247 -1.67702 D81 2.01940 0.00013 0.00000 0.00354 0.00357 2.02297 D82 0.40359 -0.00005 0.00000 -0.00620 -0.00627 0.39732 D83 0.86019 -0.00004 0.00000 -0.00495 -0.00501 0.85518 D84 2.14607 0.00002 0.00000 -0.00252 -0.00255 2.14352 D85 0.00026 0.00000 0.00000 -0.00031 -0.00030 -0.00004 D86 2.54617 0.00000 0.00000 -0.00153 -0.00156 2.54461 D87 3.00277 0.00002 0.00000 -0.00028 -0.00029 3.00247 D88 -1.99454 0.00008 0.00000 0.00215 0.00216 -1.99238 D89 2.14284 0.00005 0.00000 0.00436 0.00441 2.14725 D90 3.09732 0.00002 0.00000 0.00082 0.00084 3.09817 D91 -2.72926 0.00003 0.00000 0.00207 0.00211 -2.72715 D92 -1.44338 0.00009 0.00000 0.00450 0.00456 -1.43882 D93 2.69400 0.00007 0.00000 0.00671 0.00681 2.70081 D94 2.07748 -0.00011 0.00000 -0.00339 -0.00342 2.07406 D95 2.53408 -0.00009 0.00000 -0.00214 -0.00216 2.53192 D96 -2.46323 -0.00003 0.00000 0.00029 0.00030 -2.46293 D97 1.67415 -0.00006 0.00000 0.00250 0.00254 1.67670 D98 -2.02080 -0.00013 0.00000 -0.00334 -0.00338 -2.02417 D99 0.92372 -0.00024 0.00000 -0.01275 -0.01287 0.91085 D100 -0.92279 0.00025 0.00000 0.01279 0.01291 -0.90987 D101 -0.00051 0.00000 0.00000 -0.00007 -0.00007 -0.00058 D102 -0.40551 -0.00012 0.00000 -0.00400 -0.00400 -0.40951 D103 -2.31779 -0.00015 0.00000 -0.01927 -0.01926 -2.33705 D104 1.37002 0.00005 0.00000 0.01400 0.01395 1.38397 D105 0.34997 0.00004 0.00000 0.00424 0.00425 0.35422 D106 -0.05502 -0.00008 0.00000 0.00031 0.00031 -0.05471 D107 -1.96731 -0.00011 0.00000 -0.01496 -0.01494 -1.98225 D108 1.72050 0.00009 0.00000 0.01831 0.01827 1.73877 D109 2.02211 0.00002 0.00000 -0.00131 -0.00130 2.02081 D110 1.61712 -0.00010 0.00000 -0.00524 -0.00524 1.61188 D111 -0.29516 -0.00013 0.00000 -0.02051 -0.02050 -0.31566 D112 -2.89054 0.00008 0.00000 0.01276 0.01272 -2.87782 D113 -0.80313 0.00036 0.00000 0.02355 0.02349 -0.77964 D114 -1.20812 0.00023 0.00000 0.01962 0.01956 -1.18857 D115 -3.12041 0.00020 0.00000 0.00435 0.00430 -3.11611 D116 0.56740 0.00041 0.00000 0.03762 0.03751 0.60491 D117 -0.00013 0.00000 0.00000 0.00016 0.00016 0.00002 D118 0.40340 0.00013 0.00000 0.00421 0.00422 0.40761 D119 2.31687 0.00015 0.00000 0.01938 0.01937 2.33625 D120 -1.37123 -0.00005 0.00000 -0.01378 -0.01374 -1.38497 D121 -0.35094 -0.00004 0.00000 -0.00414 -0.00415 -0.35509 D122 0.05259 0.00009 0.00000 -0.00009 -0.00009 0.05250 D123 1.96607 0.00011 0.00000 0.01508 0.01507 1.98114 D124 -1.72203 -0.00009 0.00000 -0.01808 -0.01804 -1.74008 D125 -2.02225 -0.00002 0.00000 0.00135 0.00134 -2.02091 D126 -1.61872 0.00010 0.00000 0.00540 0.00540 -1.61332 D127 0.29476 0.00013 0.00000 0.02057 0.02056 0.31532 D128 2.88984 -0.00007 0.00000 -0.01259 -0.01255 2.87729 D129 0.80298 -0.00035 0.00000 -0.02351 -0.02346 0.77952 D130 1.20651 -0.00023 0.00000 -0.01946 -0.01939 1.18711 D131 3.11999 -0.00020 0.00000 -0.00428 -0.00424 3.11575 D132 -0.56812 -0.00041 0.00000 -0.03745 -0.03735 -0.60547 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.048269 0.001800 NO RMS Displacement 0.008707 0.001200 NO Predicted change in Energy=-7.036185D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403762 0.000219 0.305272 2 1 0 1.769909 -0.000035 1.316974 3 6 0 0.991561 1.208216 -0.239307 4 6 0 0.992018 -1.207651 -0.239885 5 1 0 1.310897 2.124533 0.224768 6 1 0 0.858072 1.282208 -1.302831 7 1 0 1.311907 -2.124139 0.223464 8 1 0 0.857781 -1.281083 -1.303363 9 6 0 -1.403027 -0.000531 -0.305828 10 1 0 -1.768163 -0.001060 -1.317909 11 6 0 -0.991335 -1.208039 0.240150 12 6 0 -0.992186 1.207659 0.239314 13 1 0 -1.310492 -2.124785 -0.223179 14 1 0 -0.858698 -1.280366 1.303909 15 1 0 -1.311774 2.123795 -0.224923 16 1 0 -0.860092 1.280983 1.303075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075920 0.000000 3 C 1.387707 2.118420 0.000000 4 C 1.387689 2.118315 2.415867 0.000000 5 H 2.127866 2.432569 1.075630 3.379503 0.000000 6 H 2.127737 3.055973 1.074420 2.710571 1.802255 7 H 2.127916 2.432560 3.379551 1.075625 4.248672 8 H 2.127801 3.056015 2.710484 1.074429 3.760149 9 C 2.872544 3.563847 2.683197 2.682858 3.487523 10 H 3.563120 4.411413 3.200282 3.199469 4.047050 11 C 2.683397 3.200514 3.162284 2.040618 4.050499 12 C 2.683809 3.201413 2.040669 3.162344 2.478924 13 H 3.487417 4.046666 4.050753 2.478501 5.012888 14 H 2.784942 2.923866 3.463814 2.411169 4.179118 15 H 3.487809 4.047822 2.478678 4.050458 2.660945 16 H 2.785858 2.925424 2.410986 3.464728 2.566616 6 7 8 9 10 6 H 0.000000 7 H 3.760151 0.000000 8 H 2.563291 1.802269 0.000000 9 C 2.784242 3.487223 2.783189 0.000000 10 H 2.923031 4.046001 2.921344 1.075934 0.000000 11 C 3.464451 2.478798 2.409771 1.387680 2.118445 12 C 2.409818 4.050922 3.463534 1.387693 2.118510 13 H 4.180421 2.660163 2.565158 2.127874 2.432716 14 H 4.038462 2.567263 3.121565 2.127328 3.055762 15 H 2.564836 5.012952 4.178899 2.127824 2.432677 16 H 3.121351 4.180669 4.038414 2.127352 3.055779 11 12 13 14 15 11 C 0.000000 12 C 2.415698 0.000000 13 H 1.075620 3.379409 0.000000 14 H 1.074434 2.709511 1.802543 0.000000 15 H 3.379362 1.075619 4.248580 3.759111 0.000000 16 H 2.709661 1.074436 3.759198 2.561350 1.802532 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 1.408351 0.000144 0.282947 2 1 0 1.790541 -0.000178 1.288698 3 6 0 0.987608 1.208189 -0.254951 4 6 0 0.987922 -1.207678 -0.255649 5 1 0 1.314334 2.124467 0.204029 6 1 0 0.837225 1.282238 -1.316214 7 1 0 1.315089 -2.124205 0.202511 8 1 0 0.836785 -1.281053 -1.316861 9 6 0 -1.407802 -0.000425 -0.283437 10 1 0 -1.788988 -0.000886 -1.289583 11 6 0 -0.987546 -1.207981 0.255868 12 6 0 -0.988277 1.207717 0.255158 13 1 0 -1.314081 -2.124688 -0.202369 14 1 0 -0.838011 -1.280365 1.317380 15 1 0 -1.315157 2.123892 -0.203894 16 1 0 -0.839278 1.280984 1.316687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5782723 4.0033229 2.4588410 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 231.3586451045 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) = -231.619203629 A.U. after 10 cycles Convg = 0.6608D-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 0.001803166 0.000000123 0.000494324 2 1 0.000205365 0.000007013 -0.000025122 3 6 -0.001323544 -0.000292276 0.000188529 4 6 -0.001343109 0.000284293 0.000202199 5 1 -0.000585058 0.000265213 0.000216989 6 1 -0.000295937 -0.000107327 0.000253217 7 1 -0.000579568 -0.000263070 0.000222706 8 1 -0.000272483 0.000110285 0.000260917 9 6 -0.001903439 -0.000000223 -0.000483585 10 1 -0.000188526 0.000004733 0.000027777 11 6 0.001276410 0.000371534 -0.000224266 12 6 0.001288939 -0.000379414 -0.000207849 13 1 0.000587788 -0.000275456 -0.000192687 14 1 0.000368441 0.000036362 -0.000272256 15 1 0.000593212 0.000280968 -0.000189428 16 1 0.000368344 -0.000042758 -0.000271465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001903439 RMS 0.000603395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000373189 RMS 0.000122551 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 0.02041 Eigenvalues --- 0.02406 0.03251 0.03719 0.03734 0.04006 Eigenvalues --- 0.04165 0.04188 0.04434 0.04886 0.04949 Eigenvalues --- 0.04971 0.05183 0.05762 0.05967 0.06133 Eigenvalues --- 0.06762 0.06791 0.06806 0.09608 0.10090 Eigenvalues --- 0.10423 0.10523 0.12734 0.24780 0.24988 Eigenvalues --- 0.25029 0.26264 0.27028 0.27571 0.28032 Eigenvalues --- 0.28280 0.31757 0.32352 0.32543 0.33110 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 0.31369 -0.31352 0.23680 -0.23661 0.23583 R12 R25 R22 R19 R13 1 -0.23570 0.16372 -0.16349 0.16099 -0.16074 RFO step: Lambda0=1.910879441D-12 Lambda=-1.62694177D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395168 RMS(Int)= 0.00002296 Iteration 2 RMS(Cart)= 0.00001424 RMS(Int)= 0.00001591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001591 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03320 0.00005 0.00000 0.00013 0.00013 2.03332 R2 2.62239 0.00018 0.00000 0.00277 0.00277 2.62515 R3 2.62235 0.00018 0.00000 0.00277 0.00277 2.62512 R4 5.07089 0.00016 0.00000 -0.02095 -0.02095 5.04993 R5 5.07166 0.00016 0.00000 -0.02113 -0.02113 5.05053 R6 5.26278 -0.00005 0.00000 -0.01700 -0.01699 5.24579 R7 5.26451 -0.00005 0.00000 -0.01734 -0.01733 5.24718 R8 2.03265 0.00022 0.00000 0.00040 0.00037 2.03302 R9 2.03036 -0.00003 0.00000 0.00002 0.00000 2.03036 R10 5.07051 0.00017 0.00000 -0.02100 -0.02100 5.04951 R11 3.85631 -0.00027 0.00000 -0.04098 -0.04099 3.81531 R12 4.68402 -0.00031 0.00000 -0.03434 -0.03434 4.64968 R13 4.55610 -0.00037 0.00000 -0.03260 -0.03260 4.52351 R14 2.03264 0.00022 0.00000 0.00040 0.00038 2.03301 R15 2.03038 -0.00003 0.00000 0.00001 -0.00001 2.03037 R16 5.06987 0.00017 0.00000 -0.02092 -0.02093 5.04894 R17 3.85621 -0.00027 0.00000 -0.04091 -0.04092 3.81529 R18 4.68369 -0.00030 0.00000 -0.03420 -0.03420 4.64949 R19 4.55645 -0.00037 0.00000 -0.03257 -0.03257 4.52388 R20 4.68449 -0.00030 0.00000 -0.03412 -0.03411 4.65037 R21 5.26145 -0.00005 0.00000 -0.01722 -0.01720 5.24425 R22 4.55390 -0.00035 0.00000 -0.03236 -0.03236 4.52154 R23 4.68425 -0.00029 0.00000 -0.03400 -0.03399 4.65026 R24 5.25947 -0.00004 0.00000 -0.01684 -0.01682 5.24264 R25 4.55381 -0.00035 0.00000 -0.03212 -0.03211 4.52169 R26 2.03322 0.00004 0.00000 0.00010 0.00010 2.03332 R27 2.62234 0.00017 0.00000 0.00273 0.00272 2.62506 R28 2.62236 0.00017 0.00000 0.00273 0.00273 2.62509 R29 2.03263 0.00023 0.00000 0.00042 0.00039 2.03302 R30 2.03039 -0.00001 0.00000 -0.00001 -0.00002 2.03036 R31 2.03263 0.00023 0.00000 0.00043 0.00040 2.03302 R32 2.03039 -0.00001 0.00000 -0.00001 -0.00003 2.03036 A1 2.06042 0.00009 0.00000 0.00032 0.00031 2.06074 A2 2.06028 0.00009 0.00000 0.00038 0.00038 2.06066 A3 1.90335 0.00009 0.00000 0.00195 0.00195 1.90530 A4 1.90395 0.00008 0.00000 0.00184 0.00184 1.90579 A5 1.50993 0.00009 0.00000 0.00059 0.00059 1.51053 A6 1.51062 0.00009 0.00000 0.00047 0.00047 1.51109 A7 2.11227 -0.00025 0.00000 -0.00454 -0.00460 2.10766 A8 1.68838 -0.00019 0.00000 -0.00445 -0.00446 1.68392 A9 1.87516 -0.00016 0.00000 -0.00472 -0.00473 1.87043 A10 1.68812 -0.00019 0.00000 -0.00442 -0.00442 1.68370 A11 1.87523 -0.00016 0.00000 -0.00473 -0.00474 1.87049 A12 0.93372 -0.00004 0.00000 0.00393 0.00393 0.93765 A13 1.03606 -0.00001 0.00000 0.00392 0.00392 1.03998 A14 1.03611 -0.00001 0.00000 0.00391 0.00391 1.04002 A15 0.95550 0.00002 0.00000 0.00305 0.00305 0.95854 A16 2.07610 -0.00007 0.00000 -0.00142 -0.00145 2.07465 A17 2.07751 0.00004 0.00000 -0.00258 -0.00259 2.07491 A18 1.45319 0.00019 0.00000 0.00444 0.00445 1.45764 A19 2.20843 0.00023 0.00000 0.00976 0.00979 2.21822 A20 1.98809 0.00005 0.00000 -0.00194 -0.00196 1.98613 A21 2.29083 -0.00011 0.00000 0.00399 0.00399 2.29482 A22 1.52949 -0.00017 0.00000 -0.00129 -0.00130 1.52819 A23 1.49702 -0.00013 0.00000 0.00013 0.00012 1.49714 A24 1.43523 -0.00009 0.00000 0.00115 0.00114 1.43637 A25 2.13619 -0.00001 0.00000 0.00594 0.00596 2.14214 A26 0.84630 0.00006 0.00000 0.00516 0.00517 0.85147 A27 0.85537 0.00006 0.00000 0.00476 0.00477 0.86014 A28 0.75461 0.00010 0.00000 0.00527 0.00530 0.75991 A29 2.07621 -0.00007 0.00000 -0.00140 -0.00143 2.07478 A30 2.07763 0.00003 0.00000 -0.00269 -0.00271 2.07491 A31 1.45343 0.00019 0.00000 0.00442 0.00442 1.45785 A32 2.20816 0.00023 0.00000 0.00979 0.00983 2.21799 A33 1.98811 0.00005 0.00000 -0.00195 -0.00197 1.98613 A34 2.29089 -0.00011 0.00000 0.00401 0.00401 2.29490 A35 1.52887 -0.00016 0.00000 -0.00120 -0.00121 1.52766 A36 1.49750 -0.00013 0.00000 0.00012 0.00011 1.49760 A37 1.43570 -0.00008 0.00000 0.00123 0.00121 1.43691 A38 2.13623 -0.00001 0.00000 0.00604 0.00606 2.14229 A39 0.84641 0.00006 0.00000 0.00514 0.00515 0.85157 A40 0.85541 0.00006 0.00000 0.00475 0.00476 0.86017 A41 0.75462 0.00010 0.00000 0.00525 0.00528 0.75990 A42 0.93401 -0.00003 0.00000 0.00394 0.00393 0.93794 A43 1.03703 -0.00003 0.00000 0.00376 0.00376 1.04079 A44 1.90329 0.00008 0.00000 0.00174 0.00174 1.90503 A45 1.68855 -0.00019 0.00000 -0.00442 -0.00443 1.68412 A46 1.03690 -0.00002 0.00000 0.00383 0.00383 1.04073 A47 1.90272 0.00008 0.00000 0.00183 0.00183 1.90455 A48 1.68885 -0.00020 0.00000 -0.00450 -0.00450 1.68435 A49 0.95691 -0.00002 0.00000 0.00278 0.00278 0.95969 A50 1.50975 0.00009 0.00000 0.00037 0.00037 1.51012 A51 1.87638 -0.00018 0.00000 -0.00484 -0.00485 1.87153 A52 1.50906 0.00009 0.00000 0.00048 0.00049 1.50954 A53 1.87643 -0.00018 0.00000 -0.00492 -0.00493 1.87150 A54 2.06049 0.00009 0.00000 0.00034 0.00033 2.06082 A55 2.06057 0.00009 0.00000 0.00032 0.00032 2.06089 A56 2.11205 -0.00025 0.00000 -0.00456 -0.00462 2.10742 A57 0.84628 0.00006 0.00000 0.00512 0.00513 0.85141 A58 0.85568 0.00004 0.00000 0.00462 0.00464 0.86032 A59 1.45306 0.00020 0.00000 0.00443 0.00444 1.45750 A60 2.29036 -0.00011 0.00000 0.00389 0.00389 2.29425 A61 0.75465 0.00010 0.00000 0.00526 0.00529 0.75994 A62 2.20757 0.00024 0.00000 0.00978 0.00981 2.21738 A63 1.52860 -0.00017 0.00000 -0.00131 -0.00132 1.52729 A64 1.43748 -0.00012 0.00000 0.00088 0.00087 1.43835 A65 1.49667 -0.00011 0.00000 0.00016 0.00014 1.49682 A66 2.13814 -0.00004 0.00000 0.00573 0.00575 2.14388 A67 2.07616 -0.00007 0.00000 -0.00135 -0.00137 2.07479 A68 2.07686 0.00008 0.00000 -0.00229 -0.00232 2.07454 A69 1.98858 0.00001 0.00000 -0.00222 -0.00223 1.98634 A70 0.84615 0.00006 0.00000 0.00514 0.00515 0.85130 A71 0.85555 0.00005 0.00000 0.00470 0.00471 0.86026 A72 1.45278 0.00020 0.00000 0.00450 0.00450 1.45728 A73 2.29035 -0.00011 0.00000 0.00387 0.00387 2.29422 A74 0.75462 0.00010 0.00000 0.00530 0.00533 0.75994 A75 2.20779 0.00024 0.00000 0.00979 0.00982 2.21761 A76 1.52927 -0.00017 0.00000 -0.00140 -0.00142 1.52785 A77 1.43674 -0.00012 0.00000 0.00094 0.00093 1.43767 A78 1.49631 -0.00012 0.00000 0.00013 0.00012 1.49642 A79 2.13777 -0.00004 0.00000 0.00579 0.00581 2.14358 A80 2.07606 -0.00007 0.00000 -0.00135 -0.00138 2.07468 A81 2.07688 0.00008 0.00000 -0.00229 -0.00231 2.07457 A82 1.98856 0.00001 0.00000 -0.00219 -0.00221 1.98634 D1 0.31517 -0.00004 0.00000 0.00765 0.00765 0.32283 D2 2.87737 0.00000 0.00000 -0.00401 -0.00400 2.87336 D3 -2.02192 -0.00001 0.00000 0.00048 0.00048 -2.02144 D4 -1.61439 0.00008 0.00000 0.00255 0.00255 -1.61184 D5 3.11514 -0.00024 0.00000 -0.00488 -0.00485 3.11029 D6 -0.60585 -0.00020 0.00000 -0.01654 -0.01651 -0.62236 D7 0.77805 -0.00021 0.00000 -0.01206 -0.01203 0.76602 D8 1.18558 -0.00012 0.00000 -0.00998 -0.00995 1.17562 D9 2.33651 -0.00003 0.00000 0.00721 0.00722 2.34372 D10 -1.38449 0.00002 0.00000 -0.00444 -0.00444 -1.38893 D11 -0.00058 0.00000 0.00000 0.00004 0.00004 -0.00054 D12 0.40694 0.00009 0.00000 0.00212 0.00212 0.40906 D13 1.98127 0.00001 0.00000 0.00580 0.00580 1.98707 D14 -1.73972 0.00005 0.00000 -0.00586 -0.00586 -1.74558 D15 -0.35582 0.00004 0.00000 -0.00137 -0.00138 -0.35720 D16 0.05171 0.00012 0.00000 0.00070 0.00070 0.05241 D17 -0.31550 0.00004 0.00000 -0.00767 -0.00767 -0.32318 D18 -2.87816 0.00000 0.00000 0.00421 0.00421 -2.87396 D19 2.02185 0.00001 0.00000 -0.00047 -0.00048 2.02137 D20 1.61300 -0.00007 0.00000 -0.00239 -0.00239 1.61062 D21 -3.11550 0.00024 0.00000 0.00488 0.00485 -3.11065 D22 0.60503 0.00020 0.00000 0.01676 0.01672 0.62175 D23 -0.77815 0.00021 0.00000 0.01207 0.01204 -0.76611 D24 -1.18699 0.00012 0.00000 0.01016 0.01013 -1.17686 D25 -2.33733 0.00003 0.00000 -0.00715 -0.00716 -2.34449 D26 1.38320 -0.00001 0.00000 0.00473 0.00472 1.38792 D27 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D28 -0.40882 -0.00009 0.00000 -0.00187 -0.00187 -0.41069 D29 -1.98241 -0.00001 0.00000 -0.00569 -0.00569 -1.98810 D30 1.73811 -0.00005 0.00000 0.00619 0.00619 1.74430 D31 0.35494 -0.00003 0.00000 0.00150 0.00151 0.35644 D32 -0.05390 -0.00012 0.00000 -0.00041 -0.00040 -0.05431 D33 -1.43817 0.00005 0.00000 0.00227 0.00229 -1.43588 D34 -2.46226 -0.00005 0.00000 -0.00040 -0.00040 -2.46266 D35 2.14452 0.00004 0.00000 -0.00119 -0.00120 2.14332 D36 -1.99202 0.00008 0.00000 0.00288 0.00289 -1.98913 D37 2.70162 0.00001 0.00000 0.00338 0.00341 2.70503 D38 1.67753 -0.00008 0.00000 0.00070 0.00071 1.67825 D39 0.00113 0.00000 0.00000 -0.00009 -0.00008 0.00104 D40 2.14777 0.00005 0.00000 0.00399 0.00401 2.15178 D41 3.09849 0.00001 0.00000 0.00042 0.00044 3.09893 D42 2.07440 -0.00008 0.00000 -0.00225 -0.00226 2.07215 D43 0.39800 0.00000 0.00000 -0.00304 -0.00305 0.39495 D44 2.54465 0.00005 0.00000 0.00104 0.00104 2.54568 D45 -2.72672 0.00001 0.00000 0.00098 0.00100 -2.72572 D46 2.53238 -0.00009 0.00000 -0.00169 -0.00170 2.53068 D47 0.85598 -0.00001 0.00000 -0.00248 -0.00250 0.85348 D48 3.00262 0.00004 0.00000 0.00160 0.00160 3.00422 D49 1.43785 -0.00005 0.00000 -0.00230 -0.00232 1.43553 D50 2.46201 0.00004 0.00000 0.00038 0.00038 2.46239 D51 -2.14337 -0.00004 0.00000 0.00098 0.00100 -2.14237 D52 1.99359 -0.00009 0.00000 -0.00313 -0.00314 1.99045 D53 -2.70201 -0.00001 0.00000 -0.00336 -0.00339 -2.70540 D54 -1.67785 0.00008 0.00000 -0.00068 -0.00069 -1.67854 D55 -0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00011 D56 -2.14627 -0.00005 0.00000 -0.00419 -0.00421 -2.15047 D57 -3.09998 -0.00001 0.00000 -0.00024 -0.00026 -3.10024 D58 -2.07581 0.00009 0.00000 0.00243 0.00244 -2.07338 D59 -0.39801 0.00000 0.00000 0.00304 0.00306 -0.39495 D60 -2.54424 -0.00005 0.00000 -0.00108 -0.00108 -2.54531 D61 2.72512 0.00000 0.00000 -0.00078 -0.00080 2.72432 D62 -2.53391 0.00009 0.00000 0.00190 0.00190 -2.53201 D63 -0.85610 0.00001 0.00000 0.00250 0.00252 -0.85358 D64 -3.00233 -0.00004 0.00000 -0.00161 -0.00161 -3.00394 D65 -0.39733 0.00000 0.00000 0.00304 0.00305 -0.39427 D66 -0.85529 0.00000 0.00000 0.00243 0.00245 -0.85284 D67 -2.14240 -0.00004 0.00000 0.00106 0.00107 -2.14133 D68 0.00113 0.00000 0.00000 -0.00009 -0.00008 0.00104 D69 -2.54421 -0.00004 0.00000 -0.00100 -0.00099 -2.54520 D70 -3.00217 -0.00004 0.00000 -0.00160 -0.00160 -3.00377 D71 1.99391 -0.00008 0.00000 -0.00297 -0.00298 1.99093 D72 -2.14575 -0.00004 0.00000 -0.00412 -0.00413 -2.14989 D73 -3.09965 -0.00001 0.00000 -0.00025 -0.00026 -3.09991 D74 2.72557 -0.00001 0.00000 -0.00085 -0.00087 2.72471 D75 1.43847 -0.00005 0.00000 -0.00222 -0.00225 1.43622 D76 -2.70119 -0.00001 0.00000 -0.00337 -0.00340 -2.70459 D77 -2.07547 0.00008 0.00000 0.00235 0.00235 -2.07312 D78 -2.53343 0.00008 0.00000 0.00175 0.00175 -2.53168 D79 2.46265 0.00003 0.00000 0.00037 0.00037 2.46302 D80 -1.67702 0.00007 0.00000 -0.00077 -0.00078 -1.67780 D81 2.02297 0.00011 0.00000 0.00276 0.00276 2.02573 D82 0.39732 0.00000 0.00000 -0.00303 -0.00305 0.39427 D83 0.85518 0.00000 0.00000 -0.00243 -0.00245 0.85274 D84 2.14352 0.00004 0.00000 -0.00124 -0.00125 2.14227 D85 -0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00011 D86 2.54461 0.00004 0.00000 0.00102 0.00102 2.54563 D87 3.00247 0.00004 0.00000 0.00162 0.00162 3.00410 D88 -1.99238 0.00008 0.00000 0.00282 0.00282 -1.98955 D89 2.14725 0.00004 0.00000 0.00398 0.00400 2.15125 D90 3.09817 0.00001 0.00000 0.00045 0.00047 3.09863 D91 -2.72715 0.00001 0.00000 0.00105 0.00107 -2.72609 D92 -1.43882 0.00005 0.00000 0.00225 0.00227 -1.43655 D93 2.70081 0.00001 0.00000 0.00341 0.00344 2.70425 D94 2.07406 -0.00007 0.00000 -0.00213 -0.00214 2.07192 D95 2.53192 -0.00007 0.00000 -0.00153 -0.00153 2.53038 D96 -2.46293 -0.00003 0.00000 -0.00034 -0.00033 -2.46327 D97 1.67670 -0.00007 0.00000 0.00083 0.00084 1.67754 D98 -2.02417 -0.00011 0.00000 -0.00259 -0.00260 -2.02677 D99 0.91085 -0.00012 0.00000 -0.00584 -0.00586 0.90499 D100 -0.90987 0.00012 0.00000 0.00577 0.00578 -0.90409 D101 -0.00058 0.00000 0.00000 0.00004 0.00004 -0.00054 D102 -0.40951 -0.00009 0.00000 -0.00188 -0.00188 -0.41139 D103 -2.33705 0.00003 0.00000 -0.00703 -0.00704 -2.34408 D104 1.38397 -0.00002 0.00000 0.00456 0.00456 1.38853 D105 0.35422 -0.00003 0.00000 0.00156 0.00156 0.35578 D106 -0.05471 -0.00012 0.00000 -0.00036 -0.00036 -0.05507 D107 -1.98225 0.00000 0.00000 -0.00552 -0.00552 -1.98776 D108 1.73877 -0.00005 0.00000 0.00608 0.00608 1.74485 D109 2.02081 0.00001 0.00000 -0.00062 -0.00062 2.02019 D110 1.61188 -0.00008 0.00000 -0.00254 -0.00254 1.60935 D111 -0.31566 0.00004 0.00000 -0.00769 -0.00769 -0.32335 D112 -2.87782 -0.00001 0.00000 0.00390 0.00390 -2.87392 D113 -0.77964 0.00022 0.00000 0.01212 0.01209 -0.76754 D114 -1.18857 0.00013 0.00000 0.01020 0.01018 -1.17839 D115 -3.11611 0.00025 0.00000 0.00505 0.00502 -3.11109 D116 0.60491 0.00020 0.00000 0.01664 0.01661 0.62152 D117 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 D118 0.40761 0.00009 0.00000 0.00212 0.00211 0.40973 D119 2.33625 -0.00003 0.00000 0.00713 0.00713 2.34338 D120 -1.38497 0.00002 0.00000 -0.00442 -0.00441 -1.38938 D121 -0.35509 0.00003 0.00000 -0.00144 -0.00145 -0.35654 D122 0.05250 0.00012 0.00000 0.00063 0.00063 0.05313 D123 1.98114 0.00000 0.00000 0.00565 0.00565 1.98679 D124 -1.74008 0.00005 0.00000 -0.00590 -0.00590 -1.74598 D125 -2.02091 -0.00001 0.00000 0.00064 0.00064 -2.02027 D126 -1.61332 0.00008 0.00000 0.00272 0.00272 -1.61060 D127 0.31532 -0.00004 0.00000 0.00773 0.00774 0.32305 D128 2.87729 0.00001 0.00000 -0.00381 -0.00381 2.87348 D129 0.77952 -0.00022 0.00000 -0.01210 -0.01207 0.76745 D130 1.18711 -0.00012 0.00000 -0.01002 -0.00999 1.17712 D131 3.11575 -0.00025 0.00000 -0.00500 -0.00497 3.11078 D132 -0.60547 -0.00020 0.00000 -0.01655 -0.01652 -0.62199 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.019782 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-8.284685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401706 0.000236 0.306291 2 1 0 1.768598 0.000068 1.317795 3 6 0 0.981093 1.207899 -0.236326 4 6 0 0.981565 -1.207362 -0.236786 5 1 0 1.301636 2.124823 0.226174 6 1 0 0.850792 1.281455 -1.300276 7 1 0 1.302663 -2.124421 0.225055 8 1 0 0.850744 -1.280390 -1.300712 9 6 0 -1.401091 -0.000515 -0.306815 10 1 0 -1.766842 -0.000986 -1.318731 11 6 0 -0.980998 -1.207724 0.237086 12 6 0 -0.981776 1.207318 0.236341 13 1 0 -1.301248 -2.125082 -0.224760 14 1 0 -0.851513 -1.280011 1.301224 15 1 0 -1.302443 2.124117 -0.226327 16 1 0 -0.852744 1.280497 1.300471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.389171 2.119979 0.000000 4 C 1.389152 2.119913 2.415261 0.000000 5 H 2.128451 2.433983 1.075828 3.379384 0.000000 6 H 2.127459 3.055915 1.074419 2.709672 1.801271 7 H 2.128516 2.434057 3.379443 1.075825 4.249245 8 H 2.127444 3.055914 2.709518 1.074423 3.759011 9 C 2.869071 3.561782 2.672084 2.671784 3.479350 10 H 3.560954 4.410284 3.191262 3.190562 4.039970 11 C 2.672309 3.191704 3.147881 2.018962 4.039357 12 C 2.672625 3.192421 2.018977 3.147893 2.460872 13 H 3.479217 4.039764 4.039551 2.460404 5.004002 14 H 2.775954 2.916137 3.451405 2.393935 4.169493 15 H 3.479508 4.040692 2.460507 4.039252 2.643102 16 H 2.776690 2.917401 2.393736 3.452143 2.551147 6 7 8 9 10 6 H 0.000000 7 H 3.759098 0.000000 8 H 2.561845 1.801273 0.000000 9 C 2.775138 3.479101 2.774287 0.000000 10 H 2.914962 4.039073 2.913581 1.075987 0.000000 11 C 3.451803 2.460810 2.392777 1.389121 2.119984 12 C 2.392695 4.039712 3.450992 1.389138 2.120041 13 H 4.170432 2.642477 2.549951 2.128493 2.434200 14 H 4.028244 2.551792 3.109300 2.127190 3.055797 15 H 2.549483 5.004039 4.169075 2.128444 2.434148 16 H 3.109006 4.170824 4.028171 2.127216 3.055813 11 12 13 14 15 11 C 0.000000 12 C 2.415042 0.000000 13 H 1.075829 3.379284 0.000000 14 H 1.074422 2.708828 1.801398 0.000000 15 H 3.379237 1.075830 4.249199 3.758302 0.000000 16 H 2.708963 1.074420 3.758384 2.560508 1.801398 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 -1.407456 -0.000073 -0.278422 2 1 0 -1.794364 -0.000380 -1.282441 3 6 0 -0.976418 1.207713 0.255671 4 6 0 -0.976343 -1.207548 0.256266 5 1 0 -1.306287 2.124540 -0.200420 6 1 0 -0.825028 1.281359 1.316819 7 1 0 -1.306347 -2.124704 -0.199058 8 1 0 -0.824402 -1.280486 1.317388 9 6 0 1.406965 -0.000170 0.278898 10 1 0 1.792741 -0.000503 1.283350 11 6 0 0.976421 -1.207502 -0.256489 12 6 0 0.976677 1.207539 -0.255886 13 1 0 1.305984 -2.124763 0.198953 14 1 0 0.825843 -1.279878 -1.317842 15 1 0 1.306266 2.124436 0.200274 16 1 0 0.826520 1.280630 -1.317248 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5830593 4.0466851 2.4746403 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 231.8283070886 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) = -231.619291950 A.U. after 13 cycles Convg = 0.2561D-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 0.001208549 0.000003087 0.000461248 2 1 0.000244048 0.000004203 -0.000111441 3 6 0.000143840 -0.000514855 -0.000236843 4 6 0.000137413 0.000509337 -0.000229440 5 1 -0.000421754 0.000224275 0.000168043 6 1 -0.000031588 -0.000022315 0.000103170 7 1 -0.000418461 -0.000219835 0.000176701 8 1 -0.000024821 0.000018115 0.000106946 9 6 -0.001295338 0.000003281 -0.000414937 10 1 -0.000241037 0.000003859 0.000109734 11 6 -0.000169415 0.000518812 0.000192729 12 6 -0.000163802 -0.000527321 0.000203365 13 1 0.000416862 -0.000220613 -0.000158463 14 1 0.000099007 -0.000012002 -0.000111065 15 1 0.000421298 0.000224970 -0.000152283 16 1 0.000095198 0.000007002 -0.000107465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001295338 RMS 0.000356401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000213118 RMS 0.000082034 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 0.01739 0.01891 0.02039 Eigenvalues --- 0.02390 0.03235 0.03703 0.03713 0.04013 Eigenvalues --- 0.04158 0.04190 0.04425 0.04871 0.04954 Eigenvalues --- 0.04969 0.05185 0.05787 0.05982 0.06118 Eigenvalues --- 0.06776 0.06824 0.06833 0.09632 0.10116 Eigenvalues --- 0.10449 0.10543 0.12777 0.24729 0.24929 Eigenvalues --- 0.24968 0.26201 0.26942 0.27501 0.27951 Eigenvalues --- 0.28210 0.31685 0.32306 0.32459 0.33054 Eigenvalues --- 0.36481 0.36484 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 0.31407 -0.31387 0.23657 -0.23635 0.23560 R12 R25 R22 R19 R13 1 -0.23543 0.16368 -0.16342 0.16093 -0.16066 RFO step: Lambda0=1.773331482D-12 Lambda=-1.70481318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070077 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R2 2.62515 -0.00004 0.00000 0.00031 0.00031 2.62546 R3 2.62512 -0.00004 0.00000 0.00031 0.00031 2.62543 R4 5.04993 0.00020 0.00000 0.00156 0.00156 5.05149 R5 5.05053 0.00020 0.00000 0.00148 0.00148 5.05201 R6 5.24579 0.00004 0.00000 -0.00051 -0.00051 5.24528 R7 5.24718 0.00004 0.00000 -0.00064 -0.00064 5.24654 R8 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R9 2.03036 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R10 5.04951 0.00021 0.00000 0.00163 0.00163 5.05113 R11 3.81531 0.00007 0.00000 -0.00145 -0.00145 3.81387 R12 4.64968 -0.00005 0.00000 -0.00333 -0.00333 4.64635 R13 4.52351 -0.00009 0.00000 -0.00309 -0.00309 4.52041 R14 2.03301 0.00012 0.00000 0.00013 0.00013 2.03314 R15 2.03037 -0.00006 0.00000 -0.00016 -0.00016 2.03020 R16 5.04894 0.00021 0.00000 0.00168 0.00168 5.05062 R17 3.81529 0.00007 0.00000 -0.00143 -0.00143 3.81385 R18 4.64949 -0.00005 0.00000 -0.00328 -0.00328 4.64621 R19 4.52388 -0.00009 0.00000 -0.00313 -0.00313 4.52075 R20 4.65037 -0.00005 0.00000 -0.00330 -0.00330 4.64707 R21 5.24425 0.00005 0.00000 -0.00020 -0.00020 5.24405 R22 4.52154 -0.00007 0.00000 -0.00274 -0.00274 4.51880 R23 4.65026 -0.00005 0.00000 -0.00326 -0.00326 4.64699 R24 5.24264 0.00005 0.00000 -0.00002 -0.00002 5.24262 R25 4.52169 -0.00007 0.00000 -0.00271 -0.00271 4.51898 R26 2.03332 -0.00002 0.00000 -0.00006 -0.00006 2.03326 R27 2.62506 -0.00004 0.00000 0.00031 0.00031 2.62537 R28 2.62509 -0.00004 0.00000 0.00031 0.00031 2.62540 R29 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R30 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03020 R31 2.03302 0.00012 0.00000 0.00013 0.00013 2.03315 R32 2.03036 -0.00004 0.00000 -0.00017 -0.00016 2.03019 A1 2.06074 0.00008 0.00000 0.00046 0.00046 2.06119 A2 2.06066 0.00008 0.00000 0.00047 0.00047 2.06113 A3 1.90530 0.00007 0.00000 0.00088 0.00088 1.90619 A4 1.90579 0.00007 0.00000 0.00083 0.00083 1.90663 A5 1.51053 0.00008 0.00000 0.00092 0.00092 1.51145 A6 1.51109 0.00008 0.00000 0.00086 0.00086 1.51196 A7 2.10766 -0.00020 0.00000 -0.00147 -0.00148 2.10619 A8 1.68392 -0.00016 0.00000 -0.00158 -0.00158 1.68234 A9 1.87043 -0.00013 0.00000 -0.00147 -0.00147 1.86895 A10 1.68370 -0.00016 0.00000 -0.00156 -0.00156 1.68214 A11 1.87049 -0.00013 0.00000 -0.00148 -0.00148 1.86901 A12 0.93765 -0.00011 0.00000 -0.00059 -0.00059 0.93706 A13 1.03998 -0.00008 0.00000 -0.00042 -0.00043 1.03955 A14 1.04002 -0.00008 0.00000 -0.00043 -0.00043 1.03959 A15 0.95854 -0.00005 0.00000 -0.00028 -0.00028 0.95826 A16 2.07465 -0.00005 0.00000 0.00042 0.00042 2.07507 A17 2.07491 0.00007 0.00000 -0.00008 -0.00009 2.07483 A18 1.45764 0.00016 0.00000 0.00158 0.00158 1.45923 A19 2.21822 0.00013 0.00000 0.00181 0.00181 2.22003 A20 1.98613 0.00002 0.00000 0.00004 0.00003 1.98617 A21 2.29482 -0.00015 0.00000 -0.00153 -0.00153 2.29330 A22 1.52819 -0.00013 0.00000 -0.00199 -0.00199 1.52620 A23 1.49714 -0.00011 0.00000 -0.00104 -0.00103 1.49610 A24 1.43637 -0.00008 0.00000 -0.00063 -0.00063 1.43574 A25 2.14214 -0.00006 0.00000 -0.00041 -0.00041 2.14174 A26 0.85147 -0.00002 0.00000 0.00027 0.00027 0.85174 A27 0.86014 -0.00001 0.00000 0.00006 0.00006 0.86020 A28 0.75991 0.00003 0.00000 0.00055 0.00055 0.76046 A29 2.07478 -0.00005 0.00000 0.00041 0.00041 2.07519 A30 2.07491 0.00007 0.00000 -0.00009 -0.00010 2.07482 A31 1.45785 0.00016 0.00000 0.00156 0.00156 1.45942 A32 2.21799 0.00013 0.00000 0.00183 0.00183 2.21982 A33 1.98613 0.00002 0.00000 0.00003 0.00002 1.98616 A34 2.29490 -0.00015 0.00000 -0.00152 -0.00152 2.29337 A35 1.52766 -0.00013 0.00000 -0.00193 -0.00193 1.52573 A36 1.49760 -0.00011 0.00000 -0.00106 -0.00106 1.49654 A37 1.43691 -0.00008 0.00000 -0.00066 -0.00066 1.43626 A38 2.14229 -0.00006 0.00000 -0.00040 -0.00040 2.14189 A39 0.85157 -0.00002 0.00000 0.00026 0.00026 0.85183 A40 0.86017 -0.00001 0.00000 0.00006 0.00006 0.86023 A41 0.75990 0.00003 0.00000 0.00055 0.00055 0.76044 A42 0.93794 -0.00011 0.00000 -0.00064 -0.00064 0.93730 A43 1.04079 -0.00010 0.00000 -0.00058 -0.00058 1.04021 A44 1.90503 0.00007 0.00000 0.00081 0.00082 1.90585 A45 1.68412 -0.00017 0.00000 -0.00161 -0.00161 1.68251 A46 1.04073 -0.00010 0.00000 -0.00057 -0.00057 1.04016 A47 1.90455 0.00007 0.00000 0.00086 0.00086 1.90541 A48 1.68435 -0.00017 0.00000 -0.00164 -0.00164 1.68271 A49 0.95969 -0.00008 0.00000 -0.00052 -0.00053 0.95916 A50 1.51012 0.00009 0.00000 0.00087 0.00087 1.51100 A51 1.87153 -0.00015 0.00000 -0.00166 -0.00166 1.86988 A52 1.50954 0.00009 0.00000 0.00093 0.00093 1.51048 A53 1.87150 -0.00015 0.00000 -0.00167 -0.00167 1.86983 A54 2.06082 0.00008 0.00000 0.00041 0.00041 2.06123 A55 2.06089 0.00008 0.00000 0.00040 0.00040 2.06129 A56 2.10742 -0.00020 0.00000 -0.00141 -0.00141 2.10601 A57 0.85141 -0.00002 0.00000 0.00027 0.00027 0.85167 A58 0.86032 -0.00002 0.00000 0.00001 0.00001 0.86033 A59 1.45750 0.00017 0.00000 0.00161 0.00161 1.45911 A60 2.29425 -0.00015 0.00000 -0.00151 -0.00151 2.29275 A61 0.75994 0.00003 0.00000 0.00052 0.00053 0.76047 A62 2.21738 0.00014 0.00000 0.00189 0.00189 2.21927 A63 1.52729 -0.00014 0.00000 -0.00194 -0.00194 1.52535 A64 1.43835 -0.00010 0.00000 -0.00093 -0.00093 1.43742 A65 1.49682 -0.00010 0.00000 -0.00099 -0.00099 1.49582 A66 2.14388 -0.00008 0.00000 -0.00071 -0.00071 2.14318 A67 2.07479 -0.00005 0.00000 0.00043 0.00044 2.07522 A68 2.07454 0.00010 0.00000 0.00003 0.00003 2.07458 A69 1.98634 0.00000 0.00000 -0.00002 -0.00003 1.98632 A70 0.85130 -0.00002 0.00000 0.00028 0.00028 0.85158 A71 0.86026 -0.00002 0.00000 0.00002 0.00002 0.86029 A72 1.45728 0.00017 0.00000 0.00164 0.00164 1.45892 A73 2.29422 -0.00015 0.00000 -0.00152 -0.00152 2.29271 A74 0.75994 0.00003 0.00000 0.00053 0.00053 0.76048 A75 2.21761 0.00014 0.00000 0.00188 0.00188 2.21949 A76 1.52785 -0.00014 0.00000 -0.00200 -0.00200 1.52585 A77 1.43767 -0.00010 0.00000 -0.00087 -0.00087 1.43680 A78 1.49642 -0.00010 0.00000 -0.00098 -0.00098 1.49545 A79 2.14358 -0.00008 0.00000 -0.00066 -0.00066 2.14291 A80 2.07468 -0.00005 0.00000 0.00044 0.00044 2.07512 A81 2.07457 0.00010 0.00000 0.00003 0.00003 2.07460 A82 1.98634 0.00000 0.00000 -0.00002 -0.00002 1.98632 D1 0.32283 -0.00010 0.00000 -0.00077 -0.00077 0.32206 D2 2.87336 -0.00001 0.00000 -0.00008 -0.00008 2.87328 D3 -2.02144 -0.00001 0.00000 -0.00013 -0.00013 -2.02157 D4 -1.61184 0.00004 0.00000 0.00026 0.00026 -1.61158 D5 3.11029 -0.00018 0.00000 -0.00237 -0.00237 3.10791 D6 -0.62236 -0.00009 0.00000 -0.00169 -0.00169 -0.62405 D7 0.76602 -0.00009 0.00000 -0.00174 -0.00174 0.76428 D8 1.17562 -0.00004 0.00000 -0.00135 -0.00134 1.17428 D9 2.34372 -0.00009 0.00000 -0.00056 -0.00056 2.34317 D10 -1.38893 0.00000 0.00000 0.00013 0.00013 -1.38880 D11 -0.00054 0.00000 0.00000 0.00007 0.00007 -0.00047 D12 0.40906 0.00005 0.00000 0.00047 0.00047 0.40953 D13 1.98707 -0.00005 0.00000 -0.00034 -0.00034 1.98673 D14 -1.74558 0.00005 0.00000 0.00034 0.00034 -1.74524 D15 -0.35720 0.00005 0.00000 0.00029 0.00029 -0.35691 D16 0.05241 0.00009 0.00000 0.00069 0.00069 0.05309 D17 -0.32318 0.00010 0.00000 0.00078 0.00078 -0.32239 D18 -2.87396 0.00001 0.00000 0.00016 0.00016 -2.87380 D19 2.02137 0.00001 0.00000 0.00014 0.00014 2.02151 D20 1.61062 -0.00004 0.00000 -0.00015 -0.00015 1.61046 D21 -3.11065 0.00018 0.00000 0.00239 0.00239 -3.10826 D22 0.62175 0.00009 0.00000 0.00177 0.00177 0.62352 D23 -0.76611 0.00009 0.00000 0.00175 0.00175 -0.76436 D24 -1.17686 0.00004 0.00000 0.00146 0.00145 -1.17540 D25 -2.34449 0.00009 0.00000 0.00062 0.00061 -2.34387 D26 1.38792 0.00000 0.00000 -0.00001 -0.00001 1.38791 D27 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D28 -0.41069 -0.00004 0.00000 -0.00032 -0.00032 -0.41101 D29 -1.98810 0.00005 0.00000 0.00043 0.00043 -1.98768 D30 1.74430 -0.00004 0.00000 -0.00020 -0.00020 1.74410 D31 0.35644 -0.00005 0.00000 -0.00022 -0.00022 0.35623 D32 -0.05431 -0.00009 0.00000 -0.00051 -0.00051 -0.05482 D33 -1.43588 0.00002 0.00000 0.00039 0.00039 -1.43549 D34 -2.46266 -0.00003 0.00000 -0.00022 -0.00022 -2.46288 D35 2.14332 0.00003 0.00000 -0.00008 -0.00008 2.14324 D36 -1.98913 0.00006 0.00000 0.00144 0.00144 -1.98769 D37 2.70503 -0.00001 0.00000 0.00033 0.00033 2.70536 D38 1.67825 -0.00007 0.00000 -0.00028 -0.00028 1.67797 D39 0.00104 0.00000 0.00000 -0.00014 -0.00014 0.00090 D40 2.15178 0.00003 0.00000 0.00138 0.00138 2.15316 D41 3.09893 0.00001 0.00000 0.00008 0.00008 3.09901 D42 2.07215 -0.00004 0.00000 -0.00053 -0.00053 2.07161 D43 0.39495 0.00002 0.00000 -0.00040 -0.00040 0.39455 D44 2.54568 0.00005 0.00000 0.00112 0.00112 2.54681 D45 -2.72572 0.00002 0.00000 0.00015 0.00015 -2.72557 D46 2.53068 -0.00004 0.00000 -0.00046 -0.00046 2.53022 D47 0.85348 0.00002 0.00000 -0.00033 -0.00033 0.85315 D48 3.00422 0.00005 0.00000 0.00119 0.00119 3.00541 D49 1.43553 -0.00003 0.00000 -0.00037 -0.00037 1.43516 D50 2.46239 0.00003 0.00000 0.00024 0.00024 2.46263 D51 -2.14237 -0.00004 0.00000 -0.00001 -0.00001 -2.14239 D52 1.99045 -0.00007 0.00000 -0.00156 -0.00156 1.98889 D53 -2.70540 0.00001 0.00000 -0.00030 -0.00030 -2.70570 D54 -1.67854 0.00007 0.00000 0.00031 0.00031 -1.67823 D55 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D56 -2.15047 -0.00003 0.00000 -0.00150 -0.00149 -2.15197 D57 -3.10024 -0.00001 0.00000 0.00004 0.00004 -3.10019 D58 -2.07338 0.00005 0.00000 0.00065 0.00065 -2.07272 D59 -0.39495 -0.00002 0.00000 0.00040 0.00040 -0.39455 D60 -2.54531 -0.00005 0.00000 -0.00115 -0.00115 -2.54646 D61 2.72432 -0.00001 0.00000 -0.00002 -0.00002 2.72430 D62 -2.53201 0.00004 0.00000 0.00059 0.00059 -2.53142 D63 -0.85358 -0.00002 0.00000 0.00034 0.00034 -0.85324 D64 -3.00394 -0.00005 0.00000 -0.00121 -0.00121 -3.00515 D65 -0.39427 -0.00002 0.00000 0.00028 0.00028 -0.39399 D66 -0.85284 -0.00003 0.00000 0.00020 0.00020 -0.85264 D67 -2.14133 -0.00004 0.00000 -0.00011 -0.00011 -2.14143 D68 0.00104 0.00000 0.00000 -0.00014 -0.00014 0.00090 D69 -2.54520 -0.00005 0.00000 -0.00119 -0.00119 -2.54639 D70 -3.00377 -0.00005 0.00000 -0.00127 -0.00127 -3.00504 D71 1.99093 -0.00007 0.00000 -0.00158 -0.00158 1.98935 D72 -2.14989 -0.00003 0.00000 -0.00161 -0.00161 -2.15150 D73 -3.09991 -0.00001 0.00000 -0.00004 -0.00004 -3.09995 D74 2.72471 -0.00002 0.00000 -0.00013 -0.00013 2.72458 D75 1.43622 -0.00003 0.00000 -0.00043 -0.00043 1.43579 D76 -2.70459 0.00001 0.00000 -0.00047 -0.00047 -2.70506 D77 -2.07312 0.00004 0.00000 0.00058 0.00058 -2.07254 D78 -2.53168 0.00004 0.00000 0.00049 0.00049 -2.53120 D79 2.46302 0.00002 0.00000 0.00018 0.00018 2.46320 D80 -1.67780 0.00006 0.00000 0.00015 0.00015 -1.67765 D81 2.02573 0.00007 0.00000 0.00097 0.00097 2.02670 D82 0.39427 0.00002 0.00000 -0.00028 -0.00028 0.39399 D83 0.85274 0.00003 0.00000 -0.00019 -0.00019 0.85255 D84 2.14227 0.00004 0.00000 0.00001 0.00001 2.14228 D85 -0.00011 0.00000 0.00000 0.00005 0.00005 -0.00006 D86 2.54563 0.00005 0.00000 0.00115 0.00115 2.54678 D87 3.00410 0.00005 0.00000 0.00125 0.00125 3.00535 D88 -1.98955 0.00006 0.00000 0.00145 0.00145 -1.98811 D89 2.15125 0.00003 0.00000 0.00149 0.00149 2.15274 D90 3.09863 0.00001 0.00000 0.00015 0.00016 3.09879 D91 -2.72609 0.00002 0.00000 0.00025 0.00025 -2.72583 D92 -1.43655 0.00003 0.00000 0.00045 0.00045 -1.43610 D93 2.70425 -0.00001 0.00000 0.00049 0.00049 2.70474 D94 2.07192 -0.00004 0.00000 -0.00046 -0.00046 2.07146 D95 2.53038 -0.00003 0.00000 -0.00036 -0.00036 2.53002 D96 -2.46327 -0.00003 0.00000 -0.00017 -0.00017 -2.46343 D97 1.67754 -0.00006 0.00000 -0.00012 -0.00012 1.67741 D98 -2.02677 -0.00007 0.00000 -0.00088 -0.00088 -2.02764 D99 0.90499 -0.00004 0.00000 -0.00061 -0.00061 0.90438 D100 -0.90409 0.00004 0.00000 0.00053 0.00053 -0.90356 D101 -0.00054 0.00000 0.00000 0.00007 0.00007 -0.00047 D102 -0.41139 -0.00005 0.00000 -0.00021 -0.00021 -0.41159 D103 -2.34408 0.00009 0.00000 0.00066 0.00066 -2.34342 D104 1.38853 0.00000 0.00000 -0.00013 -0.00013 1.38840 D105 0.35578 -0.00004 0.00000 -0.00009 -0.00009 0.35569 D106 -0.05507 -0.00009 0.00000 -0.00037 -0.00037 -0.05544 D107 -1.98776 0.00005 0.00000 0.00050 0.00050 -1.98726 D108 1.74485 -0.00005 0.00000 -0.00029 -0.00029 1.74456 D109 2.02019 0.00000 0.00000 0.00016 0.00016 2.02036 D110 1.60935 -0.00004 0.00000 -0.00012 -0.00012 1.60923 D111 -0.32335 0.00009 0.00000 0.00075 0.00075 -0.32260 D112 -2.87392 0.00000 0.00000 -0.00004 -0.00004 -2.87397 D113 -0.76754 0.00009 0.00000 0.00198 0.00198 -0.76557 D114 -1.17839 0.00005 0.00000 0.00170 0.00170 -1.17669 D115 -3.11109 0.00018 0.00000 0.00257 0.00256 -3.10852 D116 0.62152 0.00009 0.00000 0.00177 0.00177 0.62330 D117 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D118 0.40973 0.00005 0.00000 0.00036 0.00036 0.41009 D119 2.34338 -0.00009 0.00000 -0.00061 -0.00061 2.34277 D120 -1.38938 0.00000 0.00000 0.00020 0.00020 -1.38918 D121 -0.35654 0.00005 0.00000 0.00016 0.00016 -0.35638 D122 0.05313 0.00009 0.00000 0.00055 0.00055 0.05368 D123 1.98679 -0.00005 0.00000 -0.00042 -0.00042 1.98637 D124 -1.74598 0.00005 0.00000 0.00039 0.00039 -1.74559 D125 -2.02027 0.00000 0.00000 -0.00015 -0.00015 -2.02042 D126 -1.61060 0.00004 0.00000 0.00024 0.00024 -1.61036 D127 0.32305 -0.00010 0.00000 -0.00073 -0.00073 0.32232 D128 2.87348 0.00000 0.00000 0.00007 0.00007 2.87355 D129 0.76745 -0.00009 0.00000 -0.00197 -0.00197 0.76549 D130 1.17712 -0.00005 0.00000 -0.00158 -0.00157 1.17555 D131 3.11078 -0.00019 0.00000 -0.00255 -0.00254 3.10823 D132 -0.62199 -0.00009 0.00000 -0.00174 -0.00174 -0.62372 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003712 0.001800 NO RMS Displacement 0.000701 0.001200 YES Predicted change in Energy=-8.517018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403003 0.000249 0.306783 2 1 0 1.770401 0.000116 1.318070 3 6 0 0.980796 1.207530 -0.235860 4 6 0 0.981279 -1.207000 -0.236262 5 1 0 1.299751 2.125140 0.226537 6 1 0 0.850066 1.280747 -1.299695 7 1 0 1.300791 -2.124715 0.225538 8 1 0 0.850104 -1.279752 -1.300077 9 6 0 -1.402522 -0.000503 -0.307200 10 1 0 -1.768806 -0.000941 -1.318889 11 6 0 -0.980760 -1.207386 0.236549 12 6 0 -0.981513 1.206969 0.235863 13 1 0 -1.299399 -2.125389 -0.225286 14 1 0 -0.850657 -1.279559 1.300532 15 1 0 -1.300564 2.124445 -0.226737 16 1 0 -0.851832 1.279973 1.299838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075957 0.000000 3 C 1.389333 2.120383 0.000000 4 C 1.389316 2.120328 2.414530 0.000000 5 H 2.128911 2.434888 1.075896 3.379167 0.000000 6 H 2.127483 3.056096 1.074335 2.708688 1.801278 7 H 2.128971 2.434967 3.379222 1.075894 4.249855 8 H 2.127463 3.056093 2.708544 1.074338 3.758460 9 C 2.871923 3.564961 2.672945 2.672672 3.479298 10 H 3.564153 4.413563 3.192752 3.192120 4.040372 11 C 2.673132 3.193217 3.146854 2.018204 4.038138 12 C 2.673409 3.193853 2.018211 3.146856 2.459124 13 H 3.479139 4.040222 4.038285 2.458669 5.002671 14 H 2.775684 2.916816 3.449685 2.392277 4.167696 15 H 3.479386 4.041043 2.458743 4.037998 2.639525 16 H 2.776352 2.917956 2.392099 3.450353 2.548644 6 7 8 9 10 6 H 0.000000 7 H 3.758544 0.000000 8 H 2.560498 1.801273 0.000000 9 C 2.775031 3.479078 2.774276 0.000000 10 H 2.915748 4.039567 2.914516 1.075955 0.000000 11 C 3.450039 2.459083 2.391343 1.389285 2.120357 12 C 2.391247 4.038457 3.449306 1.389300 2.120408 13 H 4.168491 2.638983 2.547674 2.128963 2.435075 14 H 4.026015 2.549240 3.107371 2.127285 3.056015 15 H 2.547209 5.002695 4.167252 2.128914 2.435018 16 H 3.107093 4.168909 4.025958 2.127311 3.056029 11 12 13 14 15 11 C 0.000000 12 C 2.414355 0.000000 13 H 1.075896 3.379100 0.000000 14 H 1.074335 2.708037 1.801366 0.000000 15 H 3.379054 1.075897 4.249834 3.757953 0.000000 16 H 2.708165 1.074333 3.758032 2.559532 1.801368 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 -1.408996 -0.000115 -0.277811 2 1 0 -1.797168 -0.000401 -1.281307 3 6 0 -0.976005 1.207307 0.255948 4 6 0 -0.975852 -1.207224 0.256487 5 1 0 -1.304665 2.124808 -0.199822 6 1 0 -0.823387 1.280618 1.316858 7 1 0 -1.304579 -2.125047 -0.198580 8 1 0 -0.822751 -1.279880 1.317375 9 6 0 1.408591 -0.000105 0.278196 10 1 0 1.795658 -0.000390 1.282117 11 6 0 0.976021 -1.207128 -0.256679 12 6 0 0.976160 1.207226 -0.256134 13 1 0 1.304354 -2.125022 0.198536 14 1 0 0.824026 -1.279396 -1.317749 15 1 0 1.304443 2.124812 0.199741 16 1 0 0.824550 1.280136 -1.317213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852284 4.0452255 2.4744731 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 231.8299351848 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) = -231.619306173 A.U. after 8 cycles Convg = 0.5490D-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 0.000709347 0.000003189 0.000319142 2 1 0.000223533 0.000003314 -0.000099736 3 6 0.000202663 -0.000415589 -0.000188963 4 6 0.000199650 0.000409830 -0.000183520 5 1 -0.000324292 0.000162672 0.000113954 6 1 0.000030182 -0.000016358 0.000038017 7 1 -0.000322146 -0.000158447 0.000122937 8 1 0.000034043 0.000012561 0.000041254 9 6 -0.000777645 0.000002713 -0.000284640 10 1 -0.000229042 0.000003331 0.000099986 11 6 -0.000211723 0.000407644 0.000152383 12 6 -0.000207747 -0.000414376 0.000161025 13 1 0.000314861 -0.000157166 -0.000108105 14 1 0.000021663 -0.000007197 -0.000042748 15 1 0.000318266 0.000161268 -0.000101542 16 1 0.000018387 0.000002611 -0.000039445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000777645 RMS 0.000247943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138778 RMS 0.000058151 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 --- -0.02287 0.01505 0.01738 0.01887 0.02044 Eigenvalues --- 0.02391 0.02634 0.03252 0.03704 0.04011 Eigenvalues --- 0.04060 0.04158 0.04203 0.04484 0.04954 Eigenvalues --- 0.04964 0.05181 0.05355 0.05789 0.05984 Eigenvalues --- 0.06116 0.06814 0.06839 0.09635 0.10062 Eigenvalues --- 0.10350 0.10545 0.11532 0.24739 0.24932 Eigenvalues --- 0.24975 0.25984 0.26947 0.27512 0.27779 Eigenvalues --- 0.28211 0.31678 0.32310 0.32445 0.33055 Eigenvalues --- 0.36481 0.36483 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 0.31421 -0.31384 0.23655 -0.23620 0.23558 R12 R25 R22 R19 R13 1 -0.23528 0.16372 -0.16332 0.16096 -0.16054 RFO step: Lambda0=2.835665730D-13 Lambda=-2.62338072D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00147795 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000293 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00002 0.00000 -0.00014 -0.00014 2.03312 R2 2.62546 -0.00006 0.00000 0.00021 0.00021 2.62567 R3 2.62543 -0.00006 0.00000 0.00022 0.00022 2.62565 R4 5.05149 0.00013 0.00000 0.00429 0.00429 5.05578 R5 5.05201 0.00013 0.00000 0.00409 0.00410 5.05611 R6 5.24528 0.00003 0.00000 0.00024 0.00024 5.24552 R7 5.24654 0.00003 0.00000 -0.00017 -0.00017 5.24638 R8 2.03315 0.00008 0.00000 0.00017 0.00017 2.03332 R9 2.03020 -0.00004 0.00000 -0.00022 -0.00021 2.02998 R10 5.05113 0.00014 0.00000 0.00447 0.00448 5.05561 R11 3.81387 0.00007 0.00000 -0.00066 -0.00066 3.81321 R12 4.64635 -0.00003 0.00000 -0.00586 -0.00586 4.64049 R13 4.52041 -0.00003 0.00000 -0.00398 -0.00398 4.51643 R14 2.03314 0.00007 0.00000 0.00017 0.00017 2.03331 R15 2.03020 -0.00004 0.00000 -0.00022 -0.00022 2.02999 R16 5.05062 0.00014 0.00000 0.00464 0.00464 5.05526 R17 3.81385 0.00007 0.00000 -0.00063 -0.00063 3.81322 R18 4.64621 -0.00003 0.00000 -0.00574 -0.00574 4.64047 R19 4.52075 -0.00003 0.00000 -0.00408 -0.00408 4.51666 R20 4.64707 -0.00003 0.00000 -0.00592 -0.00592 4.64115 R21 5.24405 0.00004 0.00000 0.00106 0.00106 5.24511 R22 4.51880 -0.00002 0.00000 -0.00309 -0.00309 4.51571 R23 4.64699 -0.00003 0.00000 -0.00584 -0.00584 4.64115 R24 5.24262 0.00004 0.00000 0.00159 0.00160 5.24422 R25 4.51898 -0.00002 0.00000 -0.00305 -0.00305 4.51593 R26 2.03326 -0.00002 0.00000 -0.00013 -0.00013 2.03313 R27 2.62537 -0.00006 0.00000 0.00024 0.00024 2.62560 R28 2.62540 -0.00006 0.00000 0.00023 0.00023 2.62562 R29 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R30 2.03020 -0.00002 0.00000 -0.00024 -0.00023 2.02996 R31 2.03315 0.00007 0.00000 0.00016 0.00016 2.03331 R32 2.03019 -0.00002 0.00000 -0.00024 -0.00023 2.02996 A1 2.06119 0.00006 0.00000 0.00110 0.00110 2.06229 A2 2.06113 0.00006 0.00000 0.00112 0.00112 2.06225 A3 1.90619 0.00005 0.00000 0.00221 0.00221 1.90839 A4 1.90663 0.00005 0.00000 0.00206 0.00207 1.90869 A5 1.51145 0.00006 0.00000 0.00236 0.00236 1.51381 A6 1.51196 0.00006 0.00000 0.00219 0.00220 1.51415 A7 2.10619 -0.00013 0.00000 -0.00294 -0.00294 2.10325 A8 1.68234 -0.00011 0.00000 -0.00311 -0.00311 1.67923 A9 1.86895 -0.00009 0.00000 -0.00292 -0.00292 1.86603 A10 1.68214 -0.00011 0.00000 -0.00305 -0.00305 1.67909 A11 1.86901 -0.00009 0.00000 -0.00293 -0.00294 1.86607 A12 0.93706 -0.00009 0.00000 -0.00154 -0.00154 0.93551 A13 1.03955 -0.00007 0.00000 -0.00126 -0.00127 1.03829 A14 1.03959 -0.00007 0.00000 -0.00128 -0.00128 1.03831 A15 0.95826 -0.00005 0.00000 -0.00103 -0.00103 0.95723 A16 2.07507 -0.00003 0.00000 0.00133 0.00134 2.07640 A17 2.07483 0.00005 0.00000 -0.00017 -0.00018 2.07465 A18 1.45923 0.00011 0.00000 0.00312 0.00312 1.46235 A19 2.22003 0.00009 0.00000 0.00331 0.00332 2.22334 A20 1.98617 0.00001 0.00000 0.00006 0.00005 1.98622 A21 2.29330 -0.00012 0.00000 -0.00402 -0.00403 2.28927 A22 1.52620 -0.00010 0.00000 -0.00485 -0.00486 1.52134 A23 1.49610 -0.00008 0.00000 -0.00250 -0.00250 1.49361 A24 1.43574 -0.00005 0.00000 -0.00093 -0.00092 1.43482 A25 2.14174 -0.00004 0.00000 -0.00082 -0.00082 2.14092 A26 0.85174 -0.00002 0.00000 0.00036 0.00036 0.85210 A27 0.86020 -0.00001 0.00000 -0.00026 -0.00026 0.85994 A28 0.76046 0.00001 0.00000 0.00086 0.00086 0.76132 A29 2.07519 -0.00003 0.00000 0.00128 0.00129 2.07649 A30 2.07482 0.00005 0.00000 -0.00019 -0.00019 2.07462 A31 1.45942 0.00011 0.00000 0.00306 0.00306 1.46248 A32 2.21982 0.00009 0.00000 0.00337 0.00338 2.22319 A33 1.98616 0.00001 0.00000 0.00004 0.00004 1.98619 A34 2.29337 -0.00012 0.00000 -0.00403 -0.00403 2.28934 A35 1.52573 -0.00010 0.00000 -0.00468 -0.00469 1.52104 A36 1.49654 -0.00008 0.00000 -0.00261 -0.00261 1.49393 A37 1.43626 -0.00005 0.00000 -0.00103 -0.00103 1.43523 A38 2.14189 -0.00004 0.00000 -0.00082 -0.00082 2.14107 A39 0.85183 -0.00002 0.00000 0.00033 0.00033 0.85216 A40 0.86023 -0.00001 0.00000 -0.00027 -0.00027 0.85996 A41 0.76044 0.00001 0.00000 0.00086 0.00086 0.76130 A42 0.93730 -0.00009 0.00000 -0.00168 -0.00168 0.93563 A43 1.04021 -0.00008 0.00000 -0.00165 -0.00166 1.03856 A44 1.90585 0.00005 0.00000 0.00208 0.00208 1.90793 A45 1.68251 -0.00012 0.00000 -0.00319 -0.00320 1.67931 A46 1.04016 -0.00008 0.00000 -0.00162 -0.00163 1.03853 A47 1.90541 0.00005 0.00000 0.00222 0.00223 1.90764 A48 1.68271 -0.00012 0.00000 -0.00327 -0.00327 1.67944 A49 0.95916 -0.00007 0.00000 -0.00160 -0.00160 0.95756 A50 1.51100 0.00006 0.00000 0.00230 0.00230 1.51330 A51 1.86988 -0.00010 0.00000 -0.00339 -0.00339 1.86648 A52 1.51048 0.00007 0.00000 0.00247 0.00247 1.51295 A53 1.86983 -0.00010 0.00000 -0.00340 -0.00340 1.86643 A54 2.06123 0.00006 0.00000 0.00094 0.00095 2.06217 A55 2.06129 0.00006 0.00000 0.00093 0.00093 2.06222 A56 2.10601 -0.00014 0.00000 -0.00274 -0.00274 2.10327 A57 0.85167 -0.00002 0.00000 0.00037 0.00037 0.85204 A58 0.86033 -0.00002 0.00000 -0.00035 -0.00035 0.85997 A59 1.45911 0.00012 0.00000 0.00319 0.00319 1.46230 A60 2.29275 -0.00012 0.00000 -0.00390 -0.00390 2.28884 A61 0.76047 0.00002 0.00000 0.00080 0.00080 0.76127 A62 2.21927 0.00009 0.00000 0.00356 0.00357 2.22284 A63 1.52535 -0.00010 0.00000 -0.00463 -0.00464 1.52071 A64 1.43742 -0.00007 0.00000 -0.00167 -0.00167 1.43575 A65 1.49582 -0.00007 0.00000 -0.00240 -0.00240 1.49342 A66 2.14318 -0.00006 0.00000 -0.00156 -0.00156 2.14162 A67 2.07522 -0.00003 0.00000 0.00131 0.00132 2.07655 A68 2.07458 0.00007 0.00000 0.00000 -0.00001 2.07457 A69 1.98632 0.00000 0.00000 0.00002 0.00001 1.98632 A70 0.85158 -0.00002 0.00000 0.00041 0.00041 0.85199 A71 0.86029 -0.00002 0.00000 -0.00032 -0.00033 0.85996 A72 1.45892 0.00012 0.00000 0.00326 0.00326 1.46218 A73 2.29271 -0.00012 0.00000 -0.00392 -0.00392 2.28879 A74 0.76048 0.00002 0.00000 0.00081 0.00081 0.76129 A75 2.21949 0.00009 0.00000 0.00352 0.00352 2.22301 A76 1.52585 -0.00010 0.00000 -0.00482 -0.00483 1.52103 A77 1.43680 -0.00006 0.00000 -0.00147 -0.00147 1.43533 A78 1.49545 -0.00007 0.00000 -0.00233 -0.00233 1.49312 A79 2.14291 -0.00005 0.00000 -0.00145 -0.00146 2.14146 A80 2.07512 -0.00003 0.00000 0.00134 0.00135 2.07647 A81 2.07460 0.00007 0.00000 0.00000 0.00000 2.07460 A82 1.98632 0.00000 0.00000 0.00002 0.00001 1.98633 D1 0.32206 -0.00009 0.00000 -0.00310 -0.00309 0.31897 D2 2.87328 -0.00002 0.00000 -0.00088 -0.00088 2.87240 D3 -2.02157 -0.00001 0.00000 -0.00082 -0.00082 -2.02240 D4 -1.61158 0.00002 0.00000 0.00007 0.00007 -1.61150 D5 3.10791 -0.00013 0.00000 -0.00509 -0.00509 3.10283 D6 -0.62405 -0.00006 0.00000 -0.00288 -0.00287 -0.62692 D7 0.76428 -0.00005 0.00000 -0.00282 -0.00282 0.76146 D8 1.17428 -0.00002 0.00000 -0.00193 -0.00192 1.17236 D9 2.34317 -0.00008 0.00000 -0.00205 -0.00205 2.34112 D10 -1.38880 -0.00001 0.00000 0.00017 0.00017 -1.38863 D11 -0.00047 0.00000 0.00000 0.00022 0.00022 -0.00025 D12 0.40953 0.00003 0.00000 0.00112 0.00112 0.41065 D13 1.98673 -0.00004 0.00000 -0.00154 -0.00154 1.98518 D14 -1.74524 0.00002 0.00000 0.00067 0.00067 -1.74457 D15 -0.35691 0.00003 0.00000 0.00073 0.00073 -0.35618 D16 0.05309 0.00006 0.00000 0.00162 0.00162 0.05471 D17 -0.32239 0.00009 0.00000 0.00317 0.00317 -0.31922 D18 -2.87380 0.00002 0.00000 0.00110 0.00110 -2.87270 D19 2.02151 0.00001 0.00000 0.00084 0.00084 2.02235 D20 1.61046 -0.00002 0.00000 0.00027 0.00027 1.61074 D21 -3.10826 0.00013 0.00000 0.00518 0.00517 -3.10309 D22 0.62352 0.00006 0.00000 0.00310 0.00309 0.62661 D23 -0.76436 0.00005 0.00000 0.00284 0.00284 -0.76152 D24 -1.17540 0.00002 0.00000 0.00227 0.00227 -1.17313 D25 -2.34387 0.00008 0.00000 0.00225 0.00225 -2.34162 D26 1.38791 0.00001 0.00000 0.00017 0.00017 1.38808 D27 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D28 -0.41101 -0.00003 0.00000 -0.00065 -0.00065 -0.41167 D29 -1.98768 0.00005 0.00000 0.00182 0.00182 -1.98586 D30 1.74410 -0.00002 0.00000 -0.00026 -0.00026 1.74385 D31 0.35623 -0.00003 0.00000 -0.00051 -0.00051 0.35572 D32 -0.05482 -0.00006 0.00000 -0.00108 -0.00108 -0.05590 D33 -1.43549 0.00002 0.00000 0.00091 0.00091 -1.43458 D34 -2.46288 -0.00002 0.00000 -0.00022 -0.00022 -2.46310 D35 2.14324 0.00003 0.00000 0.00008 0.00007 2.14331 D36 -1.98769 0.00005 0.00000 0.00331 0.00330 -1.98439 D37 2.70536 -0.00001 0.00000 0.00041 0.00041 2.70577 D38 1.67797 -0.00005 0.00000 -0.00072 -0.00072 1.67725 D39 0.00090 0.00000 0.00000 -0.00043 -0.00043 0.00047 D40 2.15316 0.00002 0.00000 0.00281 0.00281 2.15596 D41 3.09901 0.00001 0.00000 0.00016 0.00016 3.09917 D42 2.07161 -0.00003 0.00000 -0.00097 -0.00097 2.07064 D43 0.39455 0.00002 0.00000 -0.00067 -0.00068 0.39387 D44 2.54681 0.00004 0.00000 0.00256 0.00256 2.54936 D45 -2.72557 0.00002 0.00000 0.00035 0.00036 -2.72522 D46 2.53022 -0.00002 0.00000 -0.00078 -0.00077 2.52945 D47 0.85315 0.00002 0.00000 -0.00048 -0.00048 0.85267 D48 3.00541 0.00005 0.00000 0.00276 0.00275 3.00816 D49 1.43516 -0.00002 0.00000 -0.00081 -0.00081 1.43434 D50 2.46263 0.00002 0.00000 0.00030 0.00030 2.46293 D51 -2.14239 -0.00003 0.00000 -0.00035 -0.00035 -2.14273 D52 1.98889 -0.00005 0.00000 -0.00368 -0.00368 1.98522 D53 -2.70570 0.00001 0.00000 -0.00031 -0.00031 -2.70601 D54 -1.67823 0.00005 0.00000 0.00081 0.00081 -1.67742 D55 -0.00006 0.00000 0.00000 0.00016 0.00016 0.00010 D56 -2.15197 -0.00002 0.00000 -0.00317 -0.00317 -2.15514 D57 -3.10019 -0.00001 0.00000 0.00021 0.00021 -3.09998 D58 -2.07272 0.00003 0.00000 0.00133 0.00133 -2.07139 D59 -0.39455 -0.00002 0.00000 0.00068 0.00068 -0.39387 D60 -2.54646 -0.00004 0.00000 -0.00265 -0.00265 -2.54911 D61 2.72430 -0.00001 0.00000 0.00005 0.00005 2.72435 D62 -2.53142 0.00003 0.00000 0.00116 0.00116 -2.53025 D63 -0.85324 -0.00002 0.00000 0.00051 0.00051 -0.85273 D64 -3.00515 -0.00005 0.00000 -0.00282 -0.00282 -3.00797 D65 -0.39399 -0.00002 0.00000 0.00033 0.00034 -0.39365 D66 -0.85264 -0.00002 0.00000 0.00012 0.00012 -0.85253 D67 -2.14143 -0.00003 0.00000 -0.00067 -0.00067 -2.14210 D68 0.00090 0.00000 0.00000 -0.00043 -0.00043 0.00047 D69 -2.54639 -0.00004 0.00000 -0.00280 -0.00280 -2.54918 D70 -3.00504 -0.00005 0.00000 -0.00302 -0.00302 -3.00806 D71 1.98935 -0.00005 0.00000 -0.00381 -0.00380 1.98555 D72 -2.15150 -0.00003 0.00000 -0.00356 -0.00356 -2.15506 D73 -3.09995 -0.00001 0.00000 -0.00003 -0.00003 -3.09998 D74 2.72458 -0.00002 0.00000 -0.00024 -0.00025 2.72433 D75 1.43579 -0.00002 0.00000 -0.00103 -0.00103 1.43476 D76 -2.70506 0.00001 0.00000 -0.00079 -0.00079 -2.70585 D77 -2.07254 0.00003 0.00000 0.00115 0.00115 -2.07139 D78 -2.53120 0.00002 0.00000 0.00093 0.00093 -2.53027 D79 2.46320 0.00002 0.00000 0.00014 0.00014 2.46334 D80 -1.67765 0.00004 0.00000 0.00039 0.00039 -1.67727 D81 2.02670 0.00005 0.00000 0.00209 0.00209 2.02879 D82 0.39399 0.00002 0.00000 -0.00033 -0.00033 0.39365 D83 0.85255 0.00003 0.00000 -0.00009 -0.00009 0.85246 D84 2.14228 0.00003 0.00000 0.00040 0.00040 2.14268 D85 -0.00006 0.00000 0.00000 0.00016 0.00016 0.00010 D86 2.54678 0.00004 0.00000 0.00268 0.00267 2.54946 D87 3.00535 0.00005 0.00000 0.00293 0.00292 3.00827 D88 -1.98811 0.00005 0.00000 0.00341 0.00341 -1.98470 D89 2.15274 0.00002 0.00000 0.00317 0.00317 2.15590 D90 3.09879 0.00001 0.00000 0.00039 0.00039 3.09918 D91 -2.72583 0.00002 0.00000 0.00063 0.00064 -2.72520 D92 -1.43610 0.00002 0.00000 0.00112 0.00112 -1.43498 D93 2.70474 -0.00001 0.00000 0.00087 0.00088 2.70562 D94 2.07146 -0.00003 0.00000 -0.00080 -0.00080 2.07065 D95 2.53002 -0.00002 0.00000 -0.00056 -0.00056 2.52946 D96 -2.46343 -0.00002 0.00000 -0.00007 -0.00007 -2.46350 D97 1.67741 -0.00004 0.00000 -0.00031 -0.00031 1.67710 D98 -2.02764 -0.00005 0.00000 -0.00180 -0.00180 -2.02944 D99 0.90438 -0.00003 0.00000 -0.00120 -0.00120 0.90318 D100 -0.90356 0.00003 0.00000 0.00095 0.00095 -0.90261 D101 -0.00047 0.00000 0.00000 0.00022 0.00022 -0.00025 D102 -0.41159 -0.00003 0.00000 -0.00032 -0.00032 -0.41192 D103 -2.34342 0.00007 0.00000 0.00231 0.00231 -2.34112 D104 1.38840 0.00001 0.00000 -0.00011 -0.00011 1.38829 D105 0.35569 -0.00003 0.00000 -0.00015 -0.00015 0.35554 D106 -0.05544 -0.00006 0.00000 -0.00069 -0.00069 -0.05613 D107 -1.98726 0.00004 0.00000 0.00194 0.00194 -1.98533 D108 1.74456 -0.00002 0.00000 -0.00048 -0.00048 1.74408 D109 2.02036 0.00001 0.00000 0.00101 0.00101 2.02136 D110 1.60923 -0.00002 0.00000 0.00046 0.00046 1.60969 D111 -0.32260 0.00008 0.00000 0.00309 0.00309 -0.31951 D112 -2.87397 0.00001 0.00000 0.00068 0.00068 -2.87329 D113 -0.76557 0.00006 0.00000 0.00351 0.00350 -0.76207 D114 -1.17669 0.00003 0.00000 0.00296 0.00296 -1.17374 D115 -3.10852 0.00013 0.00000 0.00559 0.00559 -3.10294 D116 0.62330 0.00006 0.00000 0.00318 0.00317 0.62647 D117 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D118 0.41009 0.00003 0.00000 0.00080 0.00080 0.41089 D119 2.34277 -0.00007 0.00000 -0.00213 -0.00213 2.34064 D120 -1.38918 -0.00001 0.00000 0.00034 0.00034 -1.38884 D121 -0.35638 0.00003 0.00000 0.00037 0.00037 -0.35601 D122 0.05368 0.00006 0.00000 0.00125 0.00125 0.05494 D123 1.98637 -0.00004 0.00000 -0.00168 -0.00168 1.98469 D124 -1.74559 0.00002 0.00000 0.00080 0.00079 -1.74480 D125 -2.02042 -0.00001 0.00000 -0.00098 -0.00098 -2.02140 D126 -1.61036 0.00002 0.00000 -0.00010 -0.00010 -1.61046 D127 0.32232 -0.00008 0.00000 -0.00303 -0.00303 0.31929 D128 2.87355 -0.00002 0.00000 -0.00056 -0.00056 2.87299 D129 0.76549 -0.00006 0.00000 -0.00348 -0.00347 0.76202 D130 1.17555 -0.00002 0.00000 -0.00259 -0.00259 1.17296 D131 3.10823 -0.00013 0.00000 -0.00553 -0.00552 3.10271 D132 -0.62372 -0.00006 0.00000 -0.00305 -0.00305 -0.62677 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.009030 0.001800 NO RMS Displacement 0.001479 0.001200 NO Predicted change in Energy=-1.312068D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405790 0.000287 0.307794 2 1 0 1.774690 0.000247 1.318452 3 6 0 0.980782 1.206605 -0.235086 4 6 0 0.981306 -1.206098 -0.235317 5 1 0 1.295724 2.125814 0.227092 6 1 0 0.849379 1.278985 -1.298781 7 1 0 1.296800 -2.125311 0.226476 8 1 0 0.849663 -1.278214 -1.299002 9 6 0 -1.405637 -0.000464 -0.307905 10 1 0 -1.773585 -0.000809 -1.318915 11 6 0 -0.980856 -1.206561 0.235555 12 6 0 -0.981549 1.206118 0.235047 13 1 0 -1.295491 -2.126008 -0.226353 14 1 0 -0.849645 -1.278406 1.299299 15 1 0 -1.296587 2.125139 -0.227436 16 1 0 -0.850644 1.278600 1.298784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075880 0.000000 3 C 1.389444 2.121102 0.000000 4 C 1.389433 2.121068 2.412704 0.000000 5 H 2.129904 2.436906 1.075985 3.378509 0.000000 6 H 2.127379 3.056351 1.074222 2.706289 1.801287 7 H 2.129944 2.436963 3.378546 1.075984 4.251126 8 H 2.127354 3.056339 2.706185 1.074224 3.757039 9 C 2.878056 3.572047 2.675315 2.675130 3.479171 10 H 3.571359 4.421082 3.196728 3.196299 4.041451 11 C 2.675403 3.197200 3.145298 2.017870 4.035792 12 C 2.675577 3.197616 2.017862 3.145287 2.455989 13 H 3.478990 4.041460 4.035816 2.455630 4.999801 14 H 2.775811 2.919325 3.446749 2.390116 4.164247 15 H 3.479125 4.041990 2.455641 4.035592 2.631858 16 H 2.776264 2.920095 2.389992 3.447207 2.544247 6 7 8 9 10 6 H 0.000000 7 H 3.757103 0.000000 8 H 2.557199 1.801275 0.000000 9 C 2.775593 3.479038 2.775121 0.000000 10 H 2.918598 4.040916 2.917805 1.075884 0.000000 11 C 3.447011 2.455992 2.389727 1.389410 2.120999 12 C 2.389609 4.036009 3.446527 1.389420 2.121035 13 H 4.164679 2.631545 2.543820 2.129958 2.436953 14 H 4.022057 2.544685 3.104644 2.127291 3.056299 15 H 2.543408 4.999802 4.163827 2.129919 2.436905 16 H 3.104420 4.165090 4.022044 2.127316 3.056314 11 12 13 14 15 11 C 0.000000 12 C 2.412680 0.000000 13 H 1.075982 3.378538 0.000000 14 H 1.074211 2.706084 1.801339 0.000000 15 H 3.378502 1.075982 4.251147 3.756966 0.000000 16 H 2.706186 1.074210 3.757032 2.557006 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 -1.412215 -0.000131 -0.276896 2 1 0 -1.803184 -0.000338 -1.279224 3 6 0 -0.975763 1.206344 0.256473 4 6 0 -0.975569 -1.206360 0.256839 5 1 0 -1.301035 2.125433 -0.198736 6 1 0 -0.821093 1.278823 1.317028 7 1 0 -1.300840 -2.125692 -0.197879 8 1 0 -0.820616 -1.278375 1.317387 9 6 0 1.412035 -0.000018 0.277018 10 1 0 1.802060 -0.000196 1.279718 11 6 0 0.975798 -1.206272 -0.256937 12 6 0 0.975789 1.206408 -0.256568 13 1 0 1.300756 -2.125600 0.198008 14 1 0 0.821318 -1.278217 -1.317545 15 1 0 1.300619 2.125548 0.198850 16 1 0 0.821573 1.278789 -1.317184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903501 4.0396810 2.4734593 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 231.8169722530 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) = -231.619320297 A.U. after 9 cycles Convg = 0.4567D-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 -0.000168629 0.000002378 0.000128979 2 1 0.000128914 0.000002250 -0.000048438 3 6 0.000195576 -0.000087340 -0.000152783 4 6 0.000198510 0.000082139 -0.000150930 5 1 -0.000070726 0.000042649 0.000022650 6 1 0.000096693 -0.000006348 -0.000044392 7 1 -0.000071382 -0.000039385 0.000030269 8 1 0.000094224 0.000003509 -0.000042205 9 6 0.000148199 0.000001570 -0.000148838 10 1 -0.000152350 0.000002572 0.000054399 11 6 -0.000173755 0.000080273 0.000137639 12 6 -0.000173212 -0.000084099 0.000142154 13 1 0.000054657 -0.000036249 -0.000018359 14 1 -0.000079628 -0.000006972 0.000050291 15 1 0.000055247 0.000039720 -0.000012248 16 1 -0.000082339 0.000003334 0.000051811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198510 RMS 0.000096835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054445 RMS 0.000015025 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 --- -0.02284 0.00889 0.01732 0.01846 0.01992 Eigenvalues --- 0.02080 0.02396 0.03250 0.03705 0.03938 Eigenvalues --- 0.04007 0.04157 0.04194 0.04493 0.04953 Eigenvalues --- 0.04954 0.05174 0.05278 0.05790 0.05984 Eigenvalues --- 0.06113 0.06820 0.06849 0.09642 0.10050 Eigenvalues --- 0.10328 0.10549 0.11417 0.24761 0.24942 Eigenvalues --- 0.24997 0.25910 0.26964 0.27541 0.27748 Eigenvalues --- 0.28220 0.31668 0.32320 0.32429 0.33058 Eigenvalues --- 0.36481 0.36482 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 0.31425 -0.31395 0.23638 -0.23603 0.23541 R12 R25 R22 R19 R13 1 -0.23512 0.16364 -0.16325 0.16084 -0.16044 RFO step: Lambda0=1.201943059D-12 Lambda=-2.58240516D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038240 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 2.03312 0.00000 0.00000 -0.00001 -0.00001 2.03311 R2 2.62567 -0.00002 0.00000 -0.00021 -0.00021 2.62546 R3 2.62565 -0.00002 0.00000 -0.00021 -0.00021 2.62544 R4 5.05578 0.00001 0.00000 0.00253 0.00253 5.05831 R5 5.05611 0.00001 0.00000 0.00248 0.00248 5.05859 R6 5.24552 0.00002 0.00000 0.00182 0.00182 5.24734 R7 5.24638 0.00002 0.00000 0.00169 0.00169 5.24807 R8 2.03332 0.00002 0.00000 0.00001 0.00001 2.03333 R9 2.02998 -0.00001 0.00000 0.00001 0.00001 2.03000 R10 5.05561 0.00001 0.00000 0.00258 0.00258 5.05819 R11 3.81321 0.00004 0.00000 0.00394 0.00394 3.81714 R12 4.64049 0.00001 0.00000 0.00219 0.00219 4.64267 R13 4.51643 0.00005 0.00000 0.00303 0.00303 4.51946 R14 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R15 2.02999 -0.00001 0.00000 0.00001 0.00001 2.03000 R16 5.05526 0.00001 0.00000 0.00264 0.00264 5.05790 R17 3.81322 0.00004 0.00000 0.00394 0.00394 3.81716 R18 4.64047 0.00001 0.00000 0.00220 0.00220 4.64267 R19 4.51666 0.00005 0.00000 0.00300 0.00300 4.51967 R20 4.64115 0.00001 0.00000 0.00209 0.00209 4.64323 R21 5.24511 0.00002 0.00000 0.00198 0.00198 5.24709 R22 4.51571 0.00005 0.00000 0.00320 0.00320 4.51891 R23 4.64115 0.00001 0.00000 0.00209 0.00209 4.64325 R24 5.24422 0.00002 0.00000 0.00213 0.00213 5.24635 R25 4.51593 0.00005 0.00000 0.00318 0.00318 4.51911 R26 2.03313 0.00000 0.00000 0.00000 0.00000 2.03312 R27 2.62560 -0.00002 0.00000 -0.00019 -0.00019 2.62541 R28 2.62562 -0.00002 0.00000 -0.00020 -0.00020 2.62543 R29 2.03331 0.00001 0.00000 0.00001 0.00001 2.03332 R30 2.02996 0.00000 0.00000 0.00001 0.00001 2.02998 R31 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R32 2.02996 0.00000 0.00000 0.00001 0.00001 2.02997 A1 2.06229 0.00001 0.00000 0.00023 0.00023 2.06253 A2 2.06225 0.00001 0.00000 0.00023 0.00023 2.06249 A3 1.90839 0.00001 0.00000 0.00037 0.00037 1.90876 A4 1.90869 0.00001 0.00000 0.00033 0.00033 1.90902 A5 1.51381 0.00001 0.00000 0.00052 0.00052 1.51433 A6 1.51415 0.00001 0.00000 0.00048 0.00048 1.51463 A7 2.10325 -0.00001 0.00000 -0.00002 -0.00002 2.10322 A8 1.67923 0.00000 0.00000 0.00004 0.00004 1.67926 A9 1.86603 0.00000 0.00000 0.00009 0.00009 1.86612 A10 1.67909 0.00000 0.00000 0.00006 0.00006 1.67915 A11 1.86607 0.00000 0.00000 0.00008 0.00008 1.86616 A12 0.93551 -0.00001 0.00000 -0.00057 -0.00057 0.93494 A13 1.03829 -0.00001 0.00000 -0.00058 -0.00058 1.03770 A14 1.03831 -0.00001 0.00000 -0.00059 -0.00059 1.03772 A15 0.95723 -0.00002 0.00000 -0.00052 -0.00052 0.95671 A16 2.07640 0.00000 0.00000 0.00045 0.00045 2.07686 A17 2.07465 0.00000 0.00000 0.00016 0.00016 2.07481 A18 1.46235 0.00000 0.00000 -0.00003 -0.00003 1.46232 A19 2.22334 0.00000 0.00000 -0.00054 -0.00054 2.22281 A20 1.98622 0.00000 0.00000 0.00021 0.00021 1.98643 A21 2.28927 -0.00003 0.00000 -0.00119 -0.00119 2.28808 A22 1.52134 -0.00002 0.00000 -0.00090 -0.00090 1.52044 A23 1.49361 -0.00001 0.00000 -0.00052 -0.00052 1.49309 A24 1.43482 0.00001 0.00000 0.00004 0.00004 1.43486 A25 2.14092 0.00001 0.00000 -0.00048 -0.00048 2.14044 A26 0.85210 0.00000 0.00000 -0.00038 -0.00038 0.85172 A27 0.85994 -0.00001 0.00000 -0.00052 -0.00052 0.85942 A28 0.76132 0.00000 0.00000 -0.00039 -0.00039 0.76093 A29 2.07649 0.00000 0.00000 0.00043 0.00043 2.07692 A30 2.07462 0.00000 0.00000 0.00017 0.00017 2.07479 A31 1.46248 0.00000 0.00000 -0.00006 -0.00006 1.46242 A32 2.22319 0.00000 0.00000 -0.00052 -0.00052 2.22267 A33 1.98619 0.00000 0.00000 0.00022 0.00022 1.98641 A34 2.28934 -0.00003 0.00000 -0.00120 -0.00120 2.28814 A35 1.52104 -0.00002 0.00000 -0.00085 -0.00085 1.52019 A36 1.49393 -0.00002 0.00000 -0.00056 -0.00056 1.49337 A37 1.43523 0.00001 0.00000 -0.00002 -0.00002 1.43521 A38 2.14107 0.00001 0.00000 -0.00050 -0.00050 2.14057 A39 0.85216 0.00000 0.00000 -0.00039 -0.00039 0.85177 A40 0.85996 -0.00001 0.00000 -0.00052 -0.00052 0.85944 A41 0.76130 0.00000 0.00000 -0.00039 -0.00039 0.76091 A42 0.93563 -0.00001 0.00000 -0.00061 -0.00061 0.93502 A43 1.03856 -0.00002 0.00000 -0.00066 -0.00066 1.03790 A44 1.90793 0.00002 0.00000 0.00039 0.00039 1.90833 A45 1.67931 -0.00001 0.00000 0.00001 0.00001 1.67932 A46 1.03853 -0.00002 0.00000 -0.00066 -0.00066 1.03788 A47 1.90764 0.00002 0.00000 0.00044 0.00044 1.90807 A48 1.67944 -0.00001 0.00000 -0.00001 -0.00001 1.67943 A49 0.95756 -0.00002 0.00000 -0.00063 -0.00063 0.95693 A50 1.51330 0.00002 0.00000 0.00056 0.00056 1.51386 A51 1.86648 -0.00001 0.00000 -0.00002 -0.00002 1.86646 A52 1.51295 0.00002 0.00000 0.00061 0.00061 1.51356 A53 1.86643 -0.00001 0.00000 -0.00002 -0.00002 1.86642 A54 2.06217 0.00001 0.00000 0.00021 0.00021 2.06239 A55 2.06222 0.00001 0.00000 0.00021 0.00021 2.06242 A56 2.10327 -0.00001 0.00000 0.00001 0.00001 2.10328 A57 0.85204 0.00000 0.00000 -0.00037 -0.00037 0.85167 A58 0.85997 -0.00001 0.00000 -0.00053 -0.00053 0.85945 A59 1.46230 0.00000 0.00000 -0.00002 -0.00002 1.46228 A60 2.28884 -0.00002 0.00000 -0.00111 -0.00111 2.28773 A61 0.76127 0.00000 0.00000 -0.00039 -0.00039 0.76087 A62 2.22284 0.00000 0.00000 -0.00045 -0.00045 2.22239 A63 1.52071 -0.00002 0.00000 -0.00080 -0.00080 1.51991 A64 1.43575 0.00001 0.00000 -0.00013 -0.00013 1.43562 A65 1.49342 -0.00001 0.00000 -0.00048 -0.00048 1.49294 A66 2.14162 0.00000 0.00000 -0.00063 -0.00063 2.14099 A67 2.07655 0.00000 0.00000 0.00041 0.00041 2.07696 A68 2.07457 0.00001 0.00000 0.00018 0.00018 2.07475 A69 1.98632 0.00000 0.00000 0.00022 0.00022 1.98654 A70 0.85199 0.00000 0.00000 -0.00036 -0.00036 0.85163 A71 0.85996 -0.00001 0.00000 -0.00053 -0.00053 0.85944 A72 1.46218 0.00001 0.00000 0.00000 0.00000 1.46218 A73 2.28879 -0.00002 0.00000 -0.00111 -0.00111 2.28768 A74 0.76129 0.00000 0.00000 -0.00039 -0.00039 0.76089 A75 2.22301 0.00000 0.00000 -0.00047 -0.00047 2.22253 A76 1.52103 -0.00002 0.00000 -0.00085 -0.00085 1.52018 A77 1.43533 0.00001 0.00000 -0.00007 -0.00007 1.43526 A78 1.49312 -0.00001 0.00000 -0.00044 -0.00044 1.49268 A79 2.14146 0.00000 0.00000 -0.00060 -0.00060 2.14085 A80 2.07647 0.00000 0.00000 0.00043 0.00043 2.07689 A81 2.07460 0.00000 0.00000 0.00018 0.00018 2.07477 A82 1.98633 0.00000 0.00000 0.00022 0.00022 1.98655 D1 0.31897 -0.00004 0.00000 -0.00178 -0.00178 0.31718 D2 2.87240 -0.00003 0.00000 -0.00020 -0.00020 2.87220 D3 -2.02240 -0.00002 0.00000 -0.00050 -0.00050 -2.02290 D4 -1.61150 -0.00001 0.00000 -0.00039 -0.00039 -1.61190 D5 3.10283 -0.00001 0.00000 -0.00035 -0.00035 3.10248 D6 -0.62692 0.00001 0.00000 0.00123 0.00123 -0.62570 D7 0.76146 0.00002 0.00000 0.00093 0.00093 0.76240 D8 1.17236 0.00002 0.00000 0.00104 0.00104 1.17340 D9 2.34112 -0.00003 0.00000 -0.00123 -0.00123 2.33989 D10 -1.38863 -0.00001 0.00000 0.00035 0.00035 -1.38828 D11 -0.00025 0.00000 0.00000 0.00006 0.00006 -0.00019 D12 0.41065 0.00001 0.00000 0.00016 0.00016 0.41081 D13 1.98518 -0.00002 0.00000 -0.00103 -0.00103 1.98416 D14 -1.74457 -0.00001 0.00000 0.00055 0.00055 -1.74402 D15 -0.35618 0.00000 0.00000 0.00026 0.00026 -0.35592 D16 0.05471 0.00001 0.00000 0.00036 0.00036 0.05508 D17 -0.31922 0.00004 0.00000 0.00183 0.00183 -0.31740 D18 -2.87270 0.00003 0.00000 0.00025 0.00025 -2.87245 D19 2.02235 0.00002 0.00000 0.00051 0.00051 2.02286 D20 1.61074 0.00001 0.00000 0.00051 0.00051 1.61125 D21 -3.10309 0.00001 0.00000 0.00039 0.00039 -3.10270 D22 0.62661 -0.00001 0.00000 -0.00118 -0.00118 0.62543 D23 -0.76152 -0.00002 0.00000 -0.00092 -0.00092 -0.76244 D24 -1.17313 -0.00002 0.00000 -0.00092 -0.00092 -1.17405 D25 -2.34162 0.00003 0.00000 0.00130 0.00130 -2.34032 D26 1.38808 0.00001 0.00000 -0.00027 -0.00027 1.38781 D27 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D28 -0.41167 -0.00001 0.00000 -0.00001 -0.00001 -0.41168 D29 -1.98586 0.00003 0.00000 0.00113 0.00113 -1.98473 D30 1.74385 0.00001 0.00000 -0.00044 -0.00044 1.74340 D31 0.35572 0.00000 0.00000 -0.00019 -0.00019 0.35553 D32 -0.05590 -0.00001 0.00000 -0.00019 -0.00019 -0.05608 D33 -1.43458 0.00001 0.00000 0.00000 0.00000 -1.43458 D34 -2.46310 0.00000 0.00000 0.00011 0.00011 -2.46299 D35 2.14331 0.00001 0.00000 0.00030 0.00030 2.14361 D36 -1.98439 0.00001 0.00000 0.00037 0.00037 -1.98402 D37 2.70577 -0.00001 0.00000 -0.00041 -0.00041 2.70536 D38 1.67725 -0.00001 0.00000 -0.00030 -0.00030 1.67695 D39 0.00047 0.00000 0.00000 -0.00011 -0.00011 0.00037 D40 2.15596 0.00000 0.00000 -0.00004 -0.00004 2.15592 D41 3.09917 0.00000 0.00000 -0.00003 -0.00003 3.09913 D42 2.07064 0.00000 0.00000 0.00008 0.00008 2.07073 D43 0.39387 0.00001 0.00000 0.00027 0.00027 0.39414 D44 2.54936 0.00001 0.00000 0.00033 0.00033 2.54970 D45 -2.72522 0.00000 0.00000 -0.00003 -0.00003 -2.72525 D46 2.52945 0.00000 0.00000 0.00008 0.00008 2.52953 D47 0.85267 0.00001 0.00000 0.00027 0.00027 0.85294 D48 3.00816 0.00001 0.00000 0.00033 0.00033 3.00850 D49 1.43434 -0.00001 0.00000 0.00004 0.00004 1.43439 D50 2.46293 0.00000 0.00000 -0.00008 -0.00008 2.46285 D51 -2.14273 -0.00001 0.00000 -0.00038 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-0.00042 -2.54960 D70 -3.00806 -0.00001 0.00000 -0.00041 -0.00041 -3.00847 D71 1.98555 -0.00001 0.00000 -0.00056 -0.00056 1.98499 D72 -2.15506 0.00000 0.00000 -0.00017 -0.00017 -2.15523 D73 -3.09998 0.00000 0.00000 0.00011 0.00011 -3.09987 D74 2.72433 0.00000 0.00000 0.00012 0.00012 2.72445 D75 1.43476 -0.00001 0.00000 -0.00003 -0.00003 1.43472 D76 -2.70585 0.00001 0.00000 0.00035 0.00035 -2.70550 D77 -2.07139 0.00000 0.00000 0.00000 0.00000 -2.07139 D78 -2.53027 0.00000 0.00000 0.00001 0.00001 -2.53026 D79 2.46334 0.00000 0.00000 -0.00014 -0.00014 2.46320 D80 -1.67727 0.00001 0.00000 0.00025 0.00025 -1.67702 D81 2.02879 0.00001 0.00000 0.00015 0.00015 2.02894 D82 0.39365 0.00001 0.00000 0.00035 0.00035 0.39400 D83 0.85246 0.00001 0.00000 0.00035 0.00035 0.85282 D84 2.14268 0.00001 0.00000 0.00041 0.00041 2.14309 D85 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D86 2.54946 0.00001 0.00000 0.00037 0.00037 2.54982 D87 3.00827 0.00001 0.00000 0.00037 0.00037 3.00864 D88 -1.98470 0.00001 0.00000 0.00043 0.00043 -1.98427 D89 2.15590 0.00000 0.00000 0.00004 0.00004 2.15594 D90 3.09918 0.00000 0.00000 0.00001 0.00001 3.09918 D91 -2.72520 0.00000 0.00000 0.00001 0.00001 -2.72519 D92 -1.43498 0.00001 0.00000 0.00007 0.00007 -1.43491 D93 2.70562 -0.00001 0.00000 -0.00032 -0.00032 2.70530 D94 2.07065 0.00000 0.00000 0.00010 0.00010 2.07076 D95 2.52946 0.00000 0.00000 0.00011 0.00011 2.52957 D96 -2.46350 0.00000 0.00000 0.00017 0.00017 -2.46334 D97 1.67710 -0.00001 0.00000 -0.00022 -0.00022 1.67688 D98 -2.02944 -0.00001 0.00000 -0.00006 -0.00006 -2.02950 D99 0.90318 -0.00001 0.00000 0.00019 0.00019 0.90337 D100 -0.90261 0.00001 0.00000 -0.00028 -0.00028 -0.90289 D101 -0.00025 0.00000 0.00000 0.00006 0.00006 -0.00019 D102 -0.41192 -0.00001 0.00000 0.00006 0.00006 -0.41186 D103 -2.34112 0.00002 0.00000 0.00125 0.00125 -2.33987 D104 1.38829 0.00001 0.00000 -0.00030 -0.00030 1.38799 D105 0.35554 0.00000 0.00000 -0.00012 -0.00012 0.35543 D106 -0.05613 -0.00001 0.00000 -0.00011 -0.00011 -0.05624 D107 -1.98533 0.00002 0.00000 0.00108 0.00108 -1.98425 D108 1.74408 0.00001 0.00000 -0.00047 -0.00047 1.74360 D109 2.02136 0.00002 0.00000 0.00062 0.00062 2.02198 D110 1.60969 0.00001 0.00000 0.00062 0.00062 1.61031 D111 -0.31951 0.00004 0.00000 0.00181 0.00181 -0.31770 D112 -2.87329 0.00003 0.00000 0.00026 0.00026 -2.87303 D113 -0.76207 -0.00001 0.00000 -0.00076 -0.00076 -0.76283 D114 -1.17374 -0.00002 0.00000 -0.00076 -0.00076 -1.17449 D115 -3.10294 0.00001 0.00000 0.00043 0.00043 -3.10251 D116 0.62647 0.00000 0.00000 -0.00112 -0.00112 0.62535 D117 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D118 0.41089 0.00001 0.00000 0.00009 0.00009 0.41099 D119 2.34064 -0.00002 0.00000 -0.00119 -0.00119 2.33946 D120 -1.38884 -0.00001 0.00000 0.00038 0.00038 -1.38846 D121 -0.35601 0.00000 0.00000 0.00019 0.00019 -0.35582 D122 0.05494 0.00001 0.00000 0.00029 0.00029 0.05523 D123 1.98469 -0.00002 0.00000 -0.00099 -0.00099 1.98370 D124 -1.74480 -0.00001 0.00000 0.00058 0.00058 -1.74422 D125 -2.02140 -0.00002 0.00000 -0.00061 -0.00061 -2.02201 D126 -1.61046 -0.00001 0.00000 -0.00050 -0.00050 -1.61096 D127 0.31929 -0.00004 0.00000 -0.00179 -0.00179 0.31750 D128 2.87299 -0.00003 0.00000 -0.00022 -0.00022 2.87278 D129 0.76202 0.00001 0.00000 0.00077 0.00077 0.76279 D130 1.17296 0.00002 0.00000 0.00088 0.00088 1.17384 D131 3.10271 -0.00001 0.00000 -0.00041 -0.00041 3.10231 D132 -0.62677 0.00000 0.00000 0.00116 0.00116 -0.62561 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002051 0.001800 NO RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.291282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406312 0.000300 0.307911 2 1 0 1.775611 0.000284 1.318417 3 6 0 0.981802 1.206498 -0.235340 4 6 0 0.982342 -1.205998 -0.235518 5 1 0 1.295807 2.125976 0.226953 6 1 0 0.850191 1.278674 -1.299028 7 1 0 1.296890 -2.125445 0.226466 8 1 0 0.850535 -1.277980 -1.299198 9 6 0 -1.406215 -0.000451 -0.307965 10 1 0 -1.774670 -0.000767 -1.318787 11 6 0 -0.981872 -1.206476 0.235735 12 6 0 -0.982553 1.206028 0.235284 13 1 0 -1.295619 -2.126134 -0.226363 14 1 0 -0.850383 -1.278226 1.299458 15 1 0 -1.296708 2.125293 -0.227322 16 1 0 -0.851331 1.278349 1.298999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389332 2.121143 0.000000 4 C 1.389324 2.121110 2.412496 0.000000 5 H 2.130086 2.437226 1.075990 3.378490 0.000000 6 H 2.127385 3.056420 1.074227 2.705940 1.801420 7 H 2.130117 2.437264 3.378519 1.075989 4.251421 8 H 2.127366 3.056409 2.705856 1.074229 3.756903 9 C 2.879169 3.573393 2.676681 2.676527 3.479763 10 H 3.572786 4.422595 3.198356 3.197995 4.042299 11 C 2.676740 3.198778 3.146485 2.019954 4.036475 12 C 2.676889 3.199136 2.019945 3.146480 2.457092 13 H 3.479598 4.042334 4.036479 2.456795 5.000143 14 H 2.776773 2.920753 3.447660 2.391705 4.164732 15 H 3.479711 4.042786 2.456798 4.036290 2.632015 16 H 2.777161 2.921413 2.391597 3.448055 2.545183 6 7 8 9 10 6 H 0.000000 7 H 3.756953 0.000000 8 H 2.556654 1.801410 0.000000 9 C 2.776641 3.479654 2.776246 0.000000 10 H 2.920147 4.041849 2.919479 1.075882 0.000000 11 C 3.447887 2.457101 2.391411 1.389307 2.121038 12 C 2.391305 4.036663 3.447483 1.389315 2.121070 13 H 4.165073 2.631760 2.544861 2.130122 2.437225 14 H 4.022663 2.545560 3.105823 2.127314 3.056373 15 H 2.544502 5.000145 4.164353 2.130089 2.437186 16 H 3.105628 4.165453 4.022660 2.127336 3.056386 11 12 13 14 15 11 C 0.000000 12 C 2.412504 0.000000 13 H 1.075985 3.378525 0.000000 14 H 1.074218 2.705818 1.801476 0.000000 15 H 3.378495 1.075986 4.251427 3.756887 0.000000 16 H 2.705906 1.074216 3.756944 2.556575 1.801480 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 -1.412677 -0.000082 -0.277329 2 1 0 -1.803808 -0.000253 -1.279587 3 6 0 -0.976807 1.206261 0.256525 4 6 0 -0.976695 -1.206235 0.256838 5 1 0 -1.301013 2.125629 -0.198894 6 1 0 -0.822174 1.278533 1.317105 7 1 0 -1.300943 -2.125792 -0.198168 8 1 0 -0.821827 -1.278122 1.317412 9 6 0 1.412547 -0.000045 0.277396 10 1 0 1.802842 -0.000205 1.279988 11 6 0 0.976835 -1.206214 -0.256911 12 6 0 0.976878 1.206290 -0.256596 13 1 0 1.300779 -2.125762 0.198320 14 1 0 0.822323 -1.278059 -1.317528 15 1 0 1.300746 2.125665 0.199039 16 1 0 0.822594 1.278516 -1.317219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904778 4.0346957 2.4718224 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 231.7675179220 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) = -231.619321975 A.U. after 8 cycles Convg = 0.2206D-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 -0.000178820 0.000001238 0.000080079 2 1 0.000078656 0.000002281 -0.000034434 3 6 0.000044234 -0.000032200 -0.000073168 4 6 0.000047061 0.000028487 -0.000071169 5 1 -0.000031206 0.000013696 0.000008398 6 1 0.000057045 -0.000009787 -0.000022066 7 1 -0.000032117 -0.000011176 0.000014608 8 1 0.000054770 0.000007490 -0.000019902 9 6 0.000170545 0.000000727 -0.000109441 10 1 -0.000102075 0.000002315 0.000042887 11 6 -0.000025139 0.000033262 0.000062615 12 6 -0.000023987 -0.000035843 0.000065985 13 1 0.000017311 -0.000010484 -0.000003080 14 1 -0.000045679 -0.000003385 0.000027372 15 1 0.000017450 0.000013189 0.000002276 16 1 -0.000048050 0.000000188 0.000029041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178820 RMS 0.000054810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026480 RMS 0.000007930 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 --- -0.02284 0.00799 0.01698 0.01771 0.01960 Eigenvalues --- 0.02054 0.02399 0.03253 0.03707 0.03890 Eigenvalues --- 0.04005 0.04159 0.04192 0.04467 0.04952 Eigenvalues --- 0.04952 0.05172 0.05294 0.05786 0.05981 Eigenvalues --- 0.06114 0.06818 0.06846 0.09642 0.10046 Eigenvalues --- 0.10323 0.10548 0.11419 0.24767 0.24947 Eigenvalues --- 0.25004 0.25909 0.26976 0.27554 0.27750 Eigenvalues --- 0.28229 0.31674 0.32326 0.32435 0.33064 Eigenvalues --- 0.36481 0.36482 Eigenvectors required to have negative eigenvalues: R17 R11 R23 R20 R18 1 0.31418 -0.31397 0.23633 -0.23607 0.23537 R12 R25 R22 R19 R13 1 -0.23516 0.16360 -0.16326 0.16079 -0.16044 RFO step: Lambda0=9.330383688D-14 Lambda=-5.73062054D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017666 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 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03308 R2 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62533 R3 2.62544 -0.00001 0.00000 -0.00012 -0.00012 2.62532 R4 5.05831 -0.00002 0.00000 0.00059 0.00059 5.05890 R5 5.05859 -0.00002 0.00000 0.00055 0.00055 5.05913 R6 5.24734 0.00000 0.00000 0.00067 0.00067 5.24801 R7 5.24807 0.00000 0.00000 0.00056 0.00056 5.24864 R8 2.03333 0.00001 0.00000 0.00002 0.00002 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03001 R10 5.05819 -0.00001 0.00000 0.00063 0.00063 5.05882 R11 3.81714 0.00001 0.00000 0.00144 0.00144 3.81858 R12 4.64267 0.00000 0.00000 0.00072 0.00072 4.64339 R13 4.51946 0.00003 0.00000 0.00155 0.00155 4.52101 R14 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R16 5.05790 -0.00001 0.00000 0.00068 0.00068 5.05859 R17 3.81716 0.00001 0.00000 0.00144 0.00144 3.81860 R18 4.64267 0.00000 0.00000 0.00073 0.00073 4.64340 R19 4.51967 0.00002 0.00000 0.00152 0.00152 4.52118 R20 4.64323 0.00000 0.00000 0.00061 0.00061 4.64384 R21 5.24709 0.00000 0.00000 0.00073 0.00073 5.24782 R22 4.51891 0.00003 0.00000 0.00164 0.00164 4.52055 R23 4.64325 0.00000 0.00000 0.00061 0.00061 4.64386 R24 5.24635 0.00000 0.00000 0.00085 0.00085 5.24719 R25 4.51911 0.00002 0.00000 0.00161 0.00161 4.52072 R26 2.03312 -0.00001 0.00000 -0.00002 -0.00002 2.03310 R27 2.62541 -0.00001 0.00000 -0.00011 -0.00011 2.62530 R28 2.62543 -0.00001 0.00000 -0.00011 -0.00011 2.62531 R29 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R30 2.02998 0.00000 0.00000 0.00003 0.00003 2.03001 R31 2.03332 0.00001 0.00000 0.00002 0.00002 2.03333 R32 2.02997 0.00000 0.00000 0.00003 0.00003 2.03000 A1 2.06253 0.00000 0.00000 0.00017 0.00017 2.06270 A2 2.06249 0.00000 0.00000 0.00018 0.00018 2.06267 A3 1.90876 0.00001 0.00000 0.00029 0.00029 1.90906 A4 1.90902 0.00001 0.00000 0.00025 0.00025 1.90927 A5 1.51433 0.00001 0.00000 0.00034 0.00034 1.51468 A6 1.51463 0.00001 0.00000 0.00030 0.00030 1.51492 A7 2.10322 0.00000 0.00000 -0.00003 -0.00003 2.10319 A8 1.67926 0.00000 0.00000 0.00012 0.00012 1.67938 A9 1.86612 0.00000 0.00000 0.00014 0.00014 1.86626 A10 1.67915 0.00000 0.00000 0.00014 0.00014 1.67929 A11 1.86616 0.00000 0.00000 0.00014 0.00014 1.86630 A12 0.93494 0.00000 0.00000 -0.00017 -0.00017 0.93477 A13 1.03770 0.00000 0.00000 -0.00021 -0.00021 1.03750 A14 1.03772 0.00000 0.00000 -0.00021 -0.00021 1.03751 A15 0.95671 -0.00001 0.00000 -0.00024 -0.00024 0.95647 A16 2.07686 0.00000 0.00000 0.00015 0.00015 2.07700 A17 2.07481 -0.00001 0.00000 0.00005 0.00005 2.07486 A18 1.46232 0.00000 0.00000 -0.00011 -0.00011 1.46220 A19 2.22281 0.00000 0.00000 -0.00035 -0.00035 2.22246 A20 1.98643 0.00000 0.00000 0.00011 0.00011 1.98653 A21 2.28808 -0.00001 0.00000 -0.00048 -0.00048 2.28759 A22 1.52044 -0.00001 0.00000 -0.00042 -0.00042 1.52002 A23 1.49309 0.00000 0.00000 -0.00024 -0.00024 1.49285 A24 1.43486 0.00001 0.00000 0.00028 0.00028 1.43514 A25 2.14044 0.00001 0.00000 0.00005 0.00005 2.14049 A26 0.85172 0.00000 0.00000 -0.00011 -0.00011 0.85161 A27 0.85942 0.00000 0.00000 -0.00018 -0.00018 0.85924 A28 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A29 2.07692 0.00000 0.00000 0.00014 0.00014 2.07706 A30 2.07479 0.00000 0.00000 0.00006 0.00006 2.07485 A31 1.46242 0.00000 0.00000 -0.00013 -0.00013 1.46229 A32 2.22267 0.00000 0.00000 -0.00033 -0.00033 2.22234 A33 1.98641 0.00000 0.00000 0.00011 0.00011 1.98652 A34 2.28814 -0.00001 0.00000 -0.00050 -0.00050 2.28765 A35 1.52019 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A36 1.49337 -0.00001 0.00000 -0.00028 -0.00028 1.49308 A37 1.43521 0.00001 0.00000 0.00022 0.00022 1.43543 A38 2.14057 0.00001 0.00000 0.00003 0.00003 2.14060 A39 0.85177 0.00000 0.00000 -0.00012 -0.00012 0.85164 A40 0.85944 0.00000 0.00000 -0.00018 -0.00018 0.85925 A41 0.76091 0.00000 0.00000 -0.00016 -0.00016 0.76075 A42 0.93502 0.00000 0.00000 -0.00019 -0.00019 0.93483 A43 1.03790 -0.00001 0.00000 -0.00025 -0.00025 1.03764 A44 1.90833 0.00001 0.00000 0.00035 0.00035 1.90867 A45 1.67932 0.00000 0.00000 0.00010 0.00010 1.67942 A46 1.03788 -0.00001 0.00000 -0.00025 -0.00025 1.03763 A47 1.90807 0.00001 0.00000 0.00039 0.00039 1.90846 A48 1.67943 0.00000 0.00000 0.00008 0.00008 1.67951 A49 0.95693 -0.00001 0.00000 -0.00030 -0.00030 0.95664 A50 1.51386 0.00001 0.00000 0.00040 0.00040 1.51426 A51 1.86646 0.00000 0.00000 0.00007 0.00007 1.86653 A52 1.51356 0.00001 0.00000 0.00045 0.00045 1.51401 A53 1.86642 0.00000 0.00000 0.00008 0.00008 1.86649 A54 2.06239 0.00001 0.00000 0.00019 0.00019 2.06258 A55 2.06242 0.00000 0.00000 0.00018 0.00018 2.06261 A56 2.10328 0.00000 0.00000 -0.00005 -0.00005 2.10323 A57 0.85167 0.00000 0.00000 -0.00010 -0.00010 0.85158 A58 0.85945 0.00000 0.00000 -0.00019 -0.00019 0.85926 A59 1.46228 0.00000 0.00000 -0.00010 -0.00010 1.46218 A60 2.28773 0.00000 0.00000 -0.00041 -0.00041 2.28732 A61 0.76087 0.00000 0.00000 -0.00015 -0.00015 0.76072 A62 2.22239 0.00000 0.00000 -0.00027 -0.00027 2.22212 A63 1.51991 -0.00001 0.00000 -0.00032 -0.00032 1.51959 A64 1.43562 0.00001 0.00000 0.00014 0.00014 1.43576 A65 1.49294 0.00000 0.00000 -0.00019 -0.00019 1.49274 A66 2.14099 0.00001 0.00000 -0.00005 -0.00005 2.14094 A67 2.07696 0.00000 0.00000 0.00011 0.00011 2.07707 A68 2.07475 0.00000 0.00000 0.00008 0.00008 2.07483 A69 1.98654 0.00000 0.00000 0.00007 0.00007 1.98662 A70 0.85163 0.00000 0.00000 -0.00009 -0.00009 0.85154 A71 0.85944 0.00000 0.00000 -0.00019 -0.00019 0.85925 A72 1.46218 0.00000 0.00000 -0.00009 -0.00009 1.46209 A73 2.28768 0.00000 0.00000 -0.00041 -0.00041 2.28727 A74 0.76089 0.00000 0.00000 -0.00015 -0.00015 0.76074 A75 2.22253 0.00000 0.00000 -0.00029 -0.00029 2.22224 A76 1.52018 -0.00001 0.00000 -0.00037 -0.00037 1.51981 A77 1.43526 0.00001 0.00000 0.00020 0.00020 1.43547 A78 1.49268 0.00000 0.00000 -0.00016 -0.00016 1.49252 A79 2.14085 0.00001 0.00000 -0.00002 -0.00002 2.14083 A80 2.07689 0.00000 0.00000 0.00013 0.00013 2.07702 A81 2.07477 0.00000 0.00000 0.00008 0.00008 2.07485 A82 1.98655 0.00000 0.00000 0.00007 0.00007 1.98662 D1 0.31718 -0.00002 0.00000 -0.00106 -0.00106 0.31612 D2 2.87220 -0.00002 0.00000 -0.00047 -0.00047 2.87173 D3 -2.02290 -0.00001 0.00000 -0.00046 -0.00046 -2.02336 D4 -1.61190 -0.00001 0.00000 -0.00027 -0.00027 -1.61217 D5 3.10248 0.00000 0.00000 -0.00003 -0.00003 3.10245 D6 -0.62570 0.00000 0.00000 0.00057 0.00057 -0.62513 D7 0.76240 0.00001 0.00000 0.00057 0.00057 0.76297 D8 1.17340 0.00002 0.00000 0.00076 0.00076 1.17416 D9 2.33989 -0.00001 0.00000 -0.00057 -0.00057 2.33932 D10 -1.38828 -0.00001 0.00000 0.00002 0.00002 -1.38826 D11 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D12 0.41081 0.00000 0.00000 0.00022 0.00022 0.41103 D13 1.98416 -0.00001 0.00000 -0.00051 -0.00051 1.98364 D14 -1.74402 -0.00001 0.00000 0.00008 0.00008 -1.74393 D15 -0.35592 0.00000 0.00000 0.00009 0.00009 -0.35584 D16 0.05508 0.00000 0.00000 0.00028 0.00028 0.05536 D17 -0.31740 0.00002 0.00000 0.00110 0.00110 -0.31629 D18 -2.87245 0.00002 0.00000 0.00050 0.00050 -2.87195 D19 2.02286 0.00001 0.00000 0.00047 0.00047 2.02333 D20 1.61125 0.00001 0.00000 0.00037 0.00037 1.61162 D21 -3.10270 0.00000 0.00000 0.00007 0.00007 -3.10263 D22 0.62543 0.00000 0.00000 -0.00053 -0.00053 0.62491 D23 -0.76244 -0.00001 0.00000 -0.00057 -0.00057 -0.76300 D24 -1.17405 -0.00001 0.00000 -0.00066 -0.00066 -1.17471 D25 -2.34032 0.00001 0.00000 0.00064 0.00064 -2.33968 D26 1.38781 0.00001 0.00000 0.00004 0.00004 1.38786 D27 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D28 -0.41168 0.00000 0.00000 -0.00009 -0.00009 -0.41176 D29 -1.98473 0.00001 0.00000 0.00061 0.00061 -1.98412 D30 1.74340 0.00001 0.00000 0.00001 0.00001 1.74341 D31 0.35553 0.00000 0.00000 -0.00003 -0.00003 0.35550 D32 -0.05608 0.00000 0.00000 -0.00012 -0.00012 -0.05621 D33 -1.43458 0.00000 0.00000 0.00006 0.00006 -1.43452 D34 -2.46299 0.00000 0.00000 0.00013 0.00013 -2.46286 D35 2.14361 0.00001 0.00000 0.00029 0.00029 2.14390 D36 -1.98402 0.00000 0.00000 0.00017 0.00017 -1.98385 D37 2.70536 0.00000 0.00000 -0.00029 -0.00029 2.70506 D38 1.67695 -0.00001 0.00000 -0.00023 -0.00023 1.67672 D39 0.00037 0.00000 0.00000 -0.00006 -0.00006 0.00030 D40 2.15592 0.00000 0.00000 -0.00019 -0.00019 2.15574 D41 3.09913 0.00000 0.00000 -0.00002 -0.00002 3.09911 D42 2.07073 0.00000 0.00000 0.00005 0.00005 2.07077 D43 0.39414 0.00001 0.00000 0.00021 0.00021 0.39435 D44 2.54970 0.00000 0.00000 0.00009 0.00009 2.54979 D45 -2.72525 0.00000 0.00000 0.00000 0.00000 -2.72525 D46 2.52953 0.00000 0.00000 0.00007 0.00007 2.52960 D47 0.85294 0.00001 0.00000 0.00024 0.00024 0.85318 D48 3.00850 0.00000 0.00000 0.00011 0.00011 3.00861 D49 1.43439 0.00000 0.00000 -0.00003 -0.00003 1.43436 D50 2.46285 0.00000 0.00000 -0.00011 -0.00011 2.46274 D51 -2.14312 -0.00001 0.00000 -0.00037 -0.00037 -2.14349 D52 1.98473 -0.00001 0.00000 -0.00028 -0.00028 1.98445 D53 -2.70556 0.00000 0.00000 0.00033 0.00033 -2.70523 D54 -1.67709 0.00001 0.00000 0.00025 0.00025 -1.67685 D55 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D56 -2.15522 0.00000 0.00000 0.00007 0.00007 -2.15514 D57 -3.09982 0.00000 0.00000 0.00013 0.00013 -3.09969 D58 -2.07136 0.00000 0.00000 0.00005 0.00005 -2.07131 D59 -0.39414 -0.00001 0.00000 -0.00021 -0.00021 -0.39436 D60 -2.54948 0.00000 0.00000 -0.00013 -0.00013 -2.54961 D61 2.72451 0.00000 0.00000 0.00011 0.00011 2.72462 D62 -2.53021 0.00000 0.00000 0.00003 0.00003 -2.53018 D63 -0.85300 -0.00001 0.00000 -0.00023 -0.00023 -0.85322 D64 -3.00833 0.00000 0.00000 -0.00014 -0.00014 -3.00847 D65 -0.39400 0.00000 0.00000 -0.00024 -0.00024 -0.39424 D66 -0.85287 -0.00001 0.00000 -0.00026 -0.00026 -0.85313 D67 -2.14260 -0.00001 0.00000 -0.00045 -0.00045 -2.14304 D68 0.00037 0.00000 0.00000 -0.00006 -0.00006 0.00030 D69 -2.54960 0.00000 0.00000 -0.00012 -0.00012 -2.54972 D70 -3.00847 0.00000 0.00000 -0.00014 -0.00014 -3.00861 D71 1.98499 -0.00001 0.00000 -0.00033 -0.00033 1.98466 D72 -2.15523 0.00000 0.00000 0.00006 0.00006 -2.15518 D73 -3.09987 0.00000 0.00000 0.00013 0.00013 -3.09973 D74 2.72445 0.00000 0.00000 0.00012 0.00012 2.72457 D75 1.43472 0.00000 0.00000 -0.00008 -0.00008 1.43465 D76 -2.70550 0.00001 0.00000 0.00031 0.00031 -2.70519 D77 -2.07139 0.00000 0.00000 0.00005 0.00005 -2.07134 D78 -2.53026 0.00000 0.00000 0.00003 0.00003 -2.53023 D79 2.46320 0.00000 0.00000 -0.00016 -0.00016 2.46304 D80 -1.67702 0.00001 0.00000 0.00022 0.00022 -1.67680 D81 2.02894 0.00000 0.00000 0.00011 0.00011 2.02905 D82 0.39400 0.00000 0.00000 0.00024 0.00024 0.39424 D83 0.85282 0.00001 0.00000 0.00026 0.00026 0.85308 D84 2.14309 0.00001 0.00000 0.00037 0.00037 2.14346 D85 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D86 2.54982 0.00000 0.00000 0.00008 0.00008 2.54990 D87 3.00864 0.00000 0.00000 0.00010 0.00010 3.00874 D88 -1.98427 0.00001 0.00000 0.00021 0.00021 -1.98406 D89 2.15594 0.00000 0.00000 -0.00018 -0.00018 2.15577 D90 3.09918 0.00000 0.00000 -0.00003 -0.00003 3.09915 D91 -2.72519 0.00000 0.00000 0.00000 0.00000 -2.72519 D92 -1.43491 0.00000 0.00000 0.00010 0.00010 -1.43481 D93 2.70530 -0.00001 0.00000 -0.00028 -0.00028 2.70502 D94 2.07076 0.00000 0.00000 0.00005 0.00005 2.07081 D95 2.52957 0.00000 0.00000 0.00008 0.00008 2.52965 D96 -2.46334 0.00000 0.00000 0.00018 0.00018 -2.46316 D97 1.67688 -0.00001 0.00000 -0.00020 -0.00020 1.67667 D98 -2.02950 0.00000 0.00000 -0.00002 -0.00002 -2.02952 D99 0.90337 -0.00001 0.00000 -0.00009 -0.00009 0.90328 D100 -0.90289 0.00001 0.00000 0.00002 0.00002 -0.90287 D101 -0.00019 0.00000 0.00000 0.00003 0.00003 -0.00016 D102 -0.41186 0.00000 0.00000 -0.00006 -0.00006 -0.41192 D103 -2.33987 0.00001 0.00000 0.00055 0.00055 -2.33932 D104 1.38799 0.00001 0.00000 0.00003 0.00003 1.38801 D105 0.35543 0.00000 0.00000 -0.00001 -0.00001 0.35542 D106 -0.05624 0.00000 0.00000 -0.00010 -0.00010 -0.05633 D107 -1.98425 0.00001 0.00000 0.00051 0.00051 -1.98373 D108 1.74360 0.00001 0.00000 -0.00001 -0.00001 1.74359 D109 2.02198 0.00002 0.00000 0.00058 0.00058 2.02256 D110 1.61031 0.00001 0.00000 0.00049 0.00049 1.61080 D111 -0.31770 0.00002 0.00000 0.00110 0.00110 -0.31660 D112 -2.87303 0.00002 0.00000 0.00058 0.00058 -2.87245 D113 -0.76283 -0.00001 0.00000 -0.00049 -0.00049 -0.76331 D114 -1.17449 -0.00001 0.00000 -0.00058 -0.00058 -1.17507 D115 -3.10251 0.00000 0.00000 0.00003 0.00003 -3.10247 D116 0.62535 0.00000 0.00000 -0.00049 -0.00049 0.62486 D117 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00006 D118 0.41099 0.00001 0.00000 0.00020 0.00020 0.41119 D119 2.33946 -0.00001 0.00000 -0.00049 -0.00049 2.33897 D120 -1.38846 -0.00001 0.00000 0.00004 0.00004 -1.38841 D121 -0.35582 0.00000 0.00000 0.00007 0.00007 -0.35576 D122 0.05523 0.00000 0.00000 0.00026 0.00026 0.05549 D123 1.98370 -0.00001 0.00000 -0.00043 -0.00043 1.98327 D124 -1.74422 -0.00001 0.00000 0.00010 0.00010 -1.74412 D125 -2.02201 -0.00002 0.00000 -0.00058 -0.00058 -2.02259 D126 -1.61096 -0.00001 0.00000 -0.00039 -0.00039 -1.61135 D127 0.31750 -0.00002 0.00000 -0.00108 -0.00108 0.31643 D128 2.87278 -0.00002 0.00000 -0.00054 -0.00054 2.87223 D129 0.76279 0.00001 0.00000 0.00049 0.00049 0.76328 D130 1.17384 0.00001 0.00000 0.00068 0.00068 1.17452 D131 3.10231 0.00000 0.00000 -0.00001 -0.00001 3.10230 D132 -0.62561 0.00000 0.00000 0.00053 0.00053 -0.62508 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000997 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.865403D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6767 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6769 -DE/DX = 0.0 ! ! R6 R(1,14) 2.7768 -DE/DX = 0.0 ! ! R7 R(1,16) 2.7772 -DE/DX = 0.0 ! ! R8 R(3,5) 1.076 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0742 -DE/DX = 0.0 ! ! R10 R(3,9) 2.6767 -DE/DX = 0.0 ! ! R11 R(3,12) 2.0199 -DE/DX = 0.0 ! ! R12 R(3,15) 2.4568 -DE/DX = 0.0 ! ! R13 R(3,16) 2.3916 -DE/DX = 0.0 ! ! R14 R(4,7) 1.076 -DE/DX = 0.0 ! ! R15 R(4,8) 1.0742 -DE/DX = 0.0 ! ! R16 R(4,9) 2.6765 -DE/DX = 0.0 ! ! R17 R(4,11) 2.02 -DE/DX = 0.0 ! ! R18 R(4,13) 2.4568 -DE/DX = 0.0 ! ! R19 R(4,14) 2.3917 -DE/DX = 0.0 ! ! R20 R(5,12) 2.4571 -DE/DX = 0.0 ! ! R21 R(6,9) 2.7766 -DE/DX = 0.0 ! ! R22 R(6,12) 2.3913 -DE/DX = 0.0 ! ! R23 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.7762 -DE/DX = 0.0 ! ! R25 R(8,11) 2.3914 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R29 R(11,13) 1.076 -DE/DX = 0.0 ! ! R30 R(11,14) 1.0742 -DE/DX = 0.0 ! ! R31 R(12,15) 1.076 -DE/DX = 0.0 ! ! R32 R(12,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1741 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1719 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.3642 -DE/DX = 0.0 ! ! A4 A(2,1,12) 109.3787 -DE/DX = 0.0 ! ! A5 A(2,1,14) 86.765 -DE/DX = 0.0 ! ! A6 A(2,1,16) 86.7818 -DE/DX = 0.0 ! ! A7 A(3,1,4) 120.5058 -DE/DX = 0.0 ! ! A8 A(3,1,11) 96.2148 -DE/DX = 0.0 ! ! A9 A(3,1,14) 106.9207 -DE/DX = 0.0 ! ! A10 A(4,1,12) 96.2083 -DE/DX = 0.0 ! ! A11 A(4,1,16) 106.923 -DE/DX = 0.0 ! ! A12 A(11,1,12) 53.5682 -DE/DX = 0.0 ! ! A13 A(11,1,16) 59.4561 -DE/DX = 0.0 ! ! A14 A(12,1,14) 59.4572 -DE/DX = 0.0 ! ! A15 A(14,1,16) 54.8152 -DE/DX = 0.0 ! ! A16 A(1,3,5) 118.9951 -DE/DX = 0.0 ! ! A17 A(1,3,6) 118.878 -DE/DX = 0.0 ! ! A18 A(1,3,9) 83.7845 -DE/DX = 0.0 ! ! A19 A(1,3,15) 127.3574 -DE/DX = 0.0 ! ! A20 A(5,3,6) 113.8139 -DE/DX = 0.0 ! ! A21 A(5,3,9) 131.0972 -DE/DX = 0.0 ! ! A22 A(5,3,15) 87.1149 -DE/DX = 0.0 ! ! A23 A(5,3,16) 85.5477 -DE/DX = 0.0 ! ! A24 A(6,3,15) 82.2112 -DE/DX = 0.0 ! ! A25 A(6,3,16) 122.6383 -DE/DX = 0.0 ! ! A26 A(9,3,15) 48.7998 -DE/DX = 0.0 ! ! A27 A(9,3,16) 49.2414 -DE/DX = 0.0 ! ! A28 A(15,3,16) 43.5981 -DE/DX = 0.0 ! ! A29 A(1,4,7) 118.9988 -DE/DX = 0.0 ! ! A30 A(1,4,8) 118.8769 -DE/DX = 0.0 ! ! A31 A(1,4,9) 83.7907 -DE/DX = 0.0 ! ! A32 A(1,4,13) 127.3498 -DE/DX = 0.0 ! ! A33 A(7,4,8) 113.8129 -DE/DX = 0.0 ! ! A34 A(7,4,9) 131.101 -DE/DX = 0.0 ! ! A35 A(7,4,13) 87.1005 -DE/DX = 0.0 ! ! A36 A(7,4,14) 85.5636 -DE/DX = 0.0 ! ! A37 A(8,4,13) 82.2313 -DE/DX = 0.0 ! ! A38 A(8,4,14) 122.6457 -DE/DX = 0.0 ! ! A39 A(9,4,13) 48.8026 -DE/DX = 0.0 ! ! A40 A(9,4,14) 49.242 -DE/DX = 0.0 ! ! A41 A(13,4,14) 43.5971 -DE/DX = 0.0 ! ! A42 A(3,9,4) 53.5725 -DE/DX = 0.0 ! ! A43 A(3,9,8) 59.4671 -DE/DX = 0.0 ! ! A44 A(3,9,10) 109.3392 -DE/DX = 0.0 ! ! A45 A(3,9,11) 96.2181 -DE/DX = 0.0 ! ! A46 A(4,9,6) 59.4659 -DE/DX = 0.0 ! ! A47 A(4,9,10) 109.3246 -DE/DX = 0.0 ! ! A48 A(4,9,12) 96.2243 -DE/DX = 0.0 ! ! A49 A(6,9,8) 54.8283 -DE/DX = 0.0 ! ! A50 A(6,9,10) 86.7377 -DE/DX = 0.0 ! ! A51 A(6,9,11) 106.9403 -DE/DX = 0.0 ! ! A52 A(8,9,10) 86.7209 -DE/DX = 0.0 ! ! A53 A(8,9,12) 106.9378 -DE/DX = 0.0 ! ! A54 A(10,9,11) 118.166 -DE/DX = 0.0 ! ! A55 A(10,9,12) 118.1682 -DE/DX = 0.0 ! ! A56 A(11,9,12) 120.5089 -DE/DX = 0.0 ! ! A57 A(1,11,7) 48.7974 -DE/DX = 0.0 ! ! A58 A(1,11,8) 49.2428 -DE/DX = 0.0 ! ! A59 A(1,11,9) 83.7826 -DE/DX = 0.0 ! ! A60 A(1,11,13) 131.0771 -DE/DX = 0.0 ! ! A61 A(7,11,8) 43.5948 -DE/DX = 0.0 ! ! A62 A(7,11,9) 127.3336 -DE/DX = 0.0 ! ! A63 A(7,11,13) 87.0847 -DE/DX = 0.0 ! ! A64 A(7,11,14) 82.255 -DE/DX = 0.0 ! ! A65 A(8,11,13) 85.5391 -DE/DX = 0.0 ! ! A66 A(8,11,14) 122.6696 -DE/DX = 0.0 ! ! A67 A(9,11,13) 119.001 -DE/DX = 0.0 ! ! A68 A(9,11,14) 118.8744 -DE/DX = 0.0 ! ! A69 A(13,11,14) 113.8205 -DE/DX = 0.0 ! ! A70 A(1,12,5) 48.7948 -DE/DX = 0.0 ! ! A71 A(1,12,6) 49.2421 -DE/DX = 0.0 ! ! A72 A(1,12,9) 83.7767 -DE/DX = 0.0 ! ! A73 A(1,12,15) 131.0741 -DE/DX = 0.0 ! ! A74 A(5,12,6) 43.5961 -DE/DX = 0.0 ! ! A75 A(5,12,9) 127.3417 -DE/DX = 0.0 ! ! A76 A(5,12,15) 87.0997 -DE/DX = 0.0 ! ! A77 A(5,12,16) 82.2345 -DE/DX = 0.0 ! ! A78 A(6,12,15) 85.5241 -DE/DX = 0.0 ! ! A79 A(6,12,16) 122.6619 -DE/DX = 0.0 ! ! A80 A(9,12,15) 118.9971 -DE/DX = 0.0 ! ! A81 A(9,12,16) 118.8757 -DE/DX = 0.0 ! ! A82 A(15,12,16) 113.821 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 18.1732 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 164.5647 -DE/DX = 0.0 ! ! D3 D(2,1,3,9) -115.9035 -DE/DX = 0.0 ! ! D4 D(2,1,3,15) -92.3549 -DE/DX = 0.0 ! ! D5 D(4,1,3,5) 177.7588 -DE/DX = 0.0 ! ! D6 D(4,1,3,6) -35.8498 -DE/DX = 0.0 ! ! D7 D(4,1,3,9) 43.682 -DE/DX = 0.0 ! ! D8 D(4,1,3,15) 67.2307 -DE/DX = 0.0 ! ! D9 D(11,1,3,5) 134.0659 -DE/DX = 0.0 ! ! D10 D(11,1,3,6) -79.5427 -DE/DX = 0.0 ! ! D11 D(11,1,3,9) -0.0109 -DE/DX = 0.0 ! ! D12 D(11,1,3,15) 23.5378 -DE/DX = 0.0 ! ! D13 D(14,1,3,5) 113.6838 -DE/DX = 0.0 ! ! D14 D(14,1,3,6) -99.9248 -DE/DX = 0.0 ! ! D15 D(14,1,3,9) -20.393 -DE/DX = 0.0 ! ! D16 D(14,1,3,15) 3.1557 -DE/DX = 0.0 ! ! D17 D(2,1,4,7) -18.1854 -DE/DX = 0.0 ! ! D18 D(2,1,4,8) -164.5792 -DE/DX = 0.0 ! ! D19 D(2,1,4,9) 115.9015 -DE/DX = 0.0 ! ! D20 D(2,1,4,13) 92.3177 -DE/DX = 0.0 ! ! D21 D(3,1,4,7) -177.7714 -DE/DX = 0.0 ! ! D22 D(3,1,4,8) 35.8348 -DE/DX = 0.0 ! ! D23 D(3,1,4,9) -43.6845 -DE/DX = 0.0 ! ! D24 D(3,1,4,13) -67.2683 -DE/DX = 0.0 ! ! D25 D(12,1,4,7) -134.0905 -DE/DX = 0.0 ! ! D26 D(12,1,4,8) 79.5157 -DE/DX = 0.0 ! ! D27 D(12,1,4,9) -0.0036 -DE/DX = 0.0 ! ! D28 D(12,1,4,13) -23.5874 -DE/DX = 0.0 ! ! D29 D(16,1,4,7) -113.7165 -DE/DX = 0.0 ! ! D30 D(16,1,4,8) 99.8897 -DE/DX = 0.0 ! ! D31 D(16,1,4,9) 20.3704 -DE/DX = 0.0 ! ! D32 D(16,1,4,13) -3.2134 -DE/DX = 0.0 ! ! D33 D(2,1,11,7) -82.1955 -DE/DX = 0.0 ! ! D34 D(2,1,11,8) -141.1189 -DE/DX = 0.0 ! ! D35 D(2,1,11,9) 122.82 -DE/DX = 0.0 ! ! D36 D(2,1,11,13) -113.6758 -DE/DX = 0.0 ! ! D37 D(3,1,11,7) 155.0055 -DE/DX = 0.0 ! ! D38 D(3,1,11,8) 96.0821 -DE/DX = 0.0 ! ! D39 D(3,1,11,9) 0.021 -DE/DX = 0.0 ! ! D40 D(3,1,11,13) 123.5251 -DE/DX = 0.0 ! ! D41 D(12,1,11,7) 177.5672 -DE/DX = 0.0 ! ! D42 D(12,1,11,8) 118.6438 -DE/DX = 0.0 ! ! D43 D(12,1,11,9) 22.5827 -DE/DX = 0.0 ! ! D44 D(12,1,11,13) 146.0869 -DE/DX = 0.0 ! ! D45 D(16,1,11,7) -156.1455 -DE/DX = 0.0 ! ! D46 D(16,1,11,8) 144.9312 -DE/DX = 0.0 ! ! D47 D(16,1,11,9) 48.87 -DE/DX = 0.0 ! ! D48 D(16,1,11,13) 172.3742 -DE/DX = 0.0 ! ! D49 D(2,1,12,5) 82.1844 -DE/DX = 0.0 ! ! D50 D(2,1,12,6) 141.111 -DE/DX = 0.0 ! ! D51 D(2,1,12,9) -122.7916 -DE/DX = 0.0 ! ! D52 D(2,1,12,15) 113.7167 -DE/DX = 0.0 ! ! D53 D(4,1,12,5) -155.0171 -DE/DX = 0.0 ! ! D54 D(4,1,12,6) -96.0904 -DE/DX = 0.0 ! ! D55 D(4,1,12,9) 0.0069 -DE/DX = 0.0 ! ! D56 D(4,1,12,15) -123.4848 -DE/DX = 0.0 ! ! D57 D(11,1,12,5) -177.6068 -DE/DX = 0.0 ! ! D58 D(11,1,12,6) -118.6801 -DE/DX = 0.0 ! ! D59 D(11,1,12,9) -22.5828 -DE/DX = 0.0 ! ! D60 D(11,1,12,15) -146.0745 -DE/DX = 0.0 ! ! D61 D(14,1,12,5) 156.103 -DE/DX = 0.0 ! ! D62 D(14,1,12,6) -144.9704 -DE/DX = 0.0 ! ! D63 D(14,1,12,9) -48.873 -DE/DX = 0.0 ! ! D64 D(14,1,12,15) -172.3647 -DE/DX = 0.0 ! ! D65 D(1,3,9,4) -22.5746 -DE/DX = 0.0 ! ! D66 D(1,3,9,8) -48.8659 -DE/DX = 0.0 ! ! D67 D(1,3,9,10) -122.7617 -DE/DX = 0.0 ! ! D68 D(1,3,9,11) 0.021 -DE/DX = 0.0 ! ! D69 D(5,3,9,4) -146.0814 -DE/DX = 0.0 ! ! D70 D(5,3,9,8) -172.3726 -DE/DX = 0.0 ! ! D71 D(5,3,9,10) 113.7316 -DE/DX = 0.0 ! ! D72 D(5,3,9,11) -123.4858 -DE/DX = 0.0 ! ! D73 D(15,3,9,4) -177.6093 -DE/DX = 0.0 ! ! D74 D(15,3,9,8) 156.0995 -DE/DX = 0.0 ! ! D75 D(15,3,9,10) 82.2036 -DE/DX = 0.0 ! ! D76 D(15,3,9,11) -155.0137 -DE/DX = 0.0 ! ! D77 D(16,3,9,4) -118.6818 -DE/DX = 0.0 ! ! D78 D(16,3,9,8) -144.973 -DE/DX = 0.0 ! ! D79 D(16,3,9,10) 141.1312 -DE/DX = 0.0 ! ! D80 D(16,3,9,11) -96.0862 -DE/DX = 0.0 ! ! D81 D(12,3,16,1) 116.2498 -DE/DX = 0.0 ! ! D82 D(1,4,9,3) 22.5745 -DE/DX = 0.0 ! ! D83 D(1,4,9,6) 48.8628 -DE/DX = 0.0 ! ! D84 D(1,4,9,10) 122.7899 -DE/DX = 0.0 ! ! D85 D(1,4,9,12) 0.0069 -DE/DX = 0.0 ! ! D86 D(7,4,9,3) 146.0941 -DE/DX = 0.0 ! ! D87 D(7,4,9,6) 172.3824 -DE/DX = 0.0 ! ! D88 D(7,4,9,10) -113.6904 -DE/DX = 0.0 ! ! D89 D(7,4,9,12) 123.5265 -DE/DX = 0.0 ! ! D90 D(13,4,9,3) 177.57 -DE/DX = 0.0 ! ! D91 D(13,4,9,6) -156.1417 -DE/DX = 0.0 ! ! D92 D(13,4,9,10) -82.2145 -DE/DX = 0.0 ! ! D93 D(13,4,9,12) 155.0024 -DE/DX = 0.0 ! ! D94 D(14,4,9,3) 118.6456 -DE/DX = 0.0 ! ! D95 D(14,4,9,6) 144.9339 -DE/DX = 0.0 ! ! D96 D(14,4,9,10) -141.139 -DE/DX = 0.0 ! ! D97 D(14,4,9,12) 96.078 -DE/DX = 0.0 ! ! D98 D(11,4,14,1) -116.2817 -DE/DX = 0.0 ! ! D99 D(3,6,9,12) 51.7594 -DE/DX = 0.0 ! ! D100 D(4,8,9,11) -51.7317 -DE/DX = 0.0 ! ! D101 D(3,9,11,1) -0.0109 -DE/DX = 0.0 ! ! D102 D(3,9,11,7) -23.5976 -DE/DX = 0.0 ! ! D103 D(3,9,11,13) -134.0645 -DE/DX = 0.0 ! ! D104 D(3,9,11,14) 79.5258 -DE/DX = 0.0 ! ! D105 D(6,9,11,1) 20.3645 -DE/DX = 0.0 ! ! D106 D(6,9,11,7) -3.2222 -DE/DX = 0.0 ! ! D107 D(6,9,11,13) -113.6891 -DE/DX = 0.0 ! ! D108 D(6,9,11,14) 99.9012 -DE/DX = 0.0 ! ! D109 D(10,9,11,1) 115.8509 -DE/DX = 0.0 ! ! D110 D(10,9,11,7) 92.2642 -DE/DX = 0.0 ! ! D111 D(10,9,11,13) -18.2027 -DE/DX = 0.0 ! ! D112 D(10,9,11,14) -164.6124 -DE/DX = 0.0 ! ! D113 D(12,9,11,1) -43.7069 -DE/DX = 0.0 ! ! D114 D(12,9,11,7) -67.2936 -DE/DX = 0.0 ! ! D115 D(12,9,11,13) -177.7605 -DE/DX = 0.0 ! ! D116 D(12,9,11,14) 35.8298 -DE/DX = 0.0 ! ! D117 D(4,9,12,1) -0.0036 -DE/DX = 0.0 ! ! D118 D(4,9,12,5) 23.548 -DE/DX = 0.0 ! ! D119 D(4,9,12,15) 134.041 -DE/DX = 0.0 ! ! D120 D(4,9,12,16) -79.5527 -DE/DX = 0.0 ! ! D121 D(8,9,12,1) -20.3871 -DE/DX = 0.0 ! ! D122 D(8,9,12,5) 3.1644 -DE/DX = 0.0 ! ! D123 D(8,9,12,15) 113.6574 -DE/DX = 0.0 ! ! D124 D(8,9,12,16) -99.9363 -DE/DX = 0.0 ! ! D125 D(10,9,12,1) -115.8529 -DE/DX = 0.0 ! ! D126 D(10,9,12,5) -92.3014 -DE/DX = 0.0 ! ! D127 D(10,9,12,15) 18.1917 -DE/DX = 0.0 ! ! D128 D(10,9,12,16) 164.598 -DE/DX = 0.0 ! ! D129 D(11,9,12,1) 43.7045 -DE/DX = 0.0 ! ! D130 D(11,9,12,5) 67.256 -DE/DX = 0.0 ! ! D131 D(11,9,12,15) 177.749 -DE/DX = 0.0 ! ! D132 D(11,9,12,16) -35.8447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406312 0.000300 0.307911 2 1 0 1.775611 0.000284 1.318417 3 6 0 0.981802 1.206498 -0.235340 4 6 0 0.982342 -1.205998 -0.235518 5 1 0 1.295807 2.125976 0.226953 6 1 0 0.850191 1.278674 -1.299028 7 1 0 1.296890 -2.125445 0.226466 8 1 0 0.850535 -1.277980 -1.299198 9 6 0 -1.406215 -0.000451 -0.307965 10 1 0 -1.774670 -0.000767 -1.318787 11 6 0 -0.981872 -1.206476 0.235735 12 6 0 -0.982553 1.206028 0.235284 13 1 0 -1.295619 -2.126134 -0.226363 14 1 0 -0.850383 -1.278226 1.299458 15 1 0 -1.296708 2.125293 -0.227322 16 1 0 -0.851331 1.278349 1.298999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389332 2.121143 0.000000 4 C 1.389324 2.121110 2.412496 0.000000 5 H 2.130086 2.437226 1.075990 3.378490 0.000000 6 H 2.127385 3.056420 1.074227 2.705940 1.801420 7 H 2.130117 2.437264 3.378519 1.075989 4.251421 8 H 2.127366 3.056409 2.705856 1.074229 3.756903 9 C 2.879169 3.573393 2.676681 2.676527 3.479763 10 H 3.572786 4.422595 3.198356 3.197995 4.042299 11 C 2.676740 3.198778 3.146485 2.019954 4.036475 12 C 2.676889 3.199136 2.019945 3.146480 2.457092 13 H 3.479598 4.042334 4.036479 2.456795 5.000143 14 H 2.776773 2.920753 3.447660 2.391705 4.164732 15 H 3.479711 4.042786 2.456798 4.036290 2.632015 16 H 2.777161 2.921413 2.391597 3.448055 2.545183 6 7 8 9 10 6 H 0.000000 7 H 3.756953 0.000000 8 H 2.556654 1.801410 0.000000 9 C 2.776641 3.479654 2.776246 0.000000 10 H 2.920147 4.041849 2.919479 1.075882 0.000000 11 C 3.447887 2.457101 2.391411 1.389307 2.121038 12 C 2.391305 4.036663 3.447483 1.389315 2.121070 13 H 4.165073 2.631760 2.544861 2.130122 2.437225 14 H 4.022663 2.545560 3.105823 2.127314 3.056373 15 H 2.544502 5.000145 4.164353 2.130089 2.437186 16 H 3.105628 4.165453 4.022660 2.127336 3.056386 11 12 13 14 15 11 C 0.000000 12 C 2.412504 0.000000 13 H 1.075985 3.378525 0.000000 14 H 1.074218 2.705818 1.801476 0.000000 15 H 3.378495 1.075986 4.251427 3.756887 0.000000 16 H 2.705906 1.074216 3.756944 2.556575 1.801480 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 -1.412677 -0.000082 -0.277329 2 1 0 -1.803808 -0.000253 -1.279587 3 6 0 -0.976807 1.206261 0.256525 4 6 0 -0.976695 -1.206235 0.256838 5 1 0 -1.301013 2.125629 -0.198894 6 1 0 -0.822174 1.278533 1.317105 7 1 0 -1.300943 -2.125792 -0.198168 8 1 0 -0.821827 -1.278122 1.317412 9 6 0 1.412547 -0.000045 0.277396 10 1 0 1.802842 -0.000205 1.279988 11 6 0 0.976835 -1.206214 -0.256911 12 6 0 0.976878 1.206290 -0.256596 13 1 0 1.300779 -2.125762 0.198320 14 1 0 0.822323 -1.278059 -1.317528 15 1 0 1.300746 2.125665 0.199039 16 1 0 0.822594 1.278516 -1.317219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904778 4.0346957 2.4718224 ********************************************************************** 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 -0.95530 -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 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 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 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95873 2.00075 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303519 0.407690 0.438452 0.438448 -0.044484 -0.049697 2 H 0.407690 0.468908 -0.042430 -0.042436 -0.002382 0.002276 3 C 0.438452 -0.042430 5.373423 -0.112798 0.387648 0.397053 4 C 0.438448 -0.042436 -0.112798 5.373446 0.003386 0.000551 5 H -0.044484 -0.002382 0.387648 0.003386 0.471758 -0.024082 6 H -0.049697 0.002276 0.397053 0.000551 -0.024082 0.474431 7 H -0.044477 -0.002381 0.003386 0.387647 -0.000062 -0.000042 8 H -0.049701 0.002277 0.000552 0.397052 -0.000042 0.001854 9 C -0.052674 0.000011 -0.055853 -0.055873 0.001084 -0.006391 10 H 0.000011 0.000004 0.000220 0.000218 -0.000017 0.000402 11 C -0.055834 0.000217 -0.018449 0.093275 0.000187 0.000461 12 C -0.055814 0.000219 0.093272 -0.018449 -0.010550 -0.021067 13 H 0.001083 -0.000016 0.000187 -0.010569 0.000000 -0.000011 14 H -0.006380 0.000401 0.000462 -0.021032 -0.000011 -0.000005 15 H 0.001084 -0.000016 -0.010568 0.000187 -0.000291 -0.000568 16 H -0.006376 0.000400 -0.021036 0.000461 -0.000567 0.000964 7 8 9 10 11 12 1 C -0.044477 -0.049701 -0.052674 0.000011 -0.055834 -0.055814 2 H -0.002381 0.002277 0.000011 0.000004 0.000217 0.000219 3 C 0.003386 0.000552 -0.055853 0.000220 -0.018449 0.093272 4 C 0.387647 0.397052 -0.055873 0.000218 0.093275 -0.018449 5 H -0.000062 -0.000042 0.001084 -0.000017 0.000187 -0.010550 6 H -0.000042 0.001854 -0.006391 0.000402 0.000461 -0.021067 7 H 0.471739 -0.024081 0.001084 -0.000017 -0.010550 0.000187 8 H -0.024081 0.474438 -0.006396 0.000403 -0.021063 0.000462 9 C 0.001084 -0.006396 5.303586 0.407688 0.438451 0.438456 10 H -0.000017 0.000403 0.407688 0.468965 -0.042452 -0.042446 11 C -0.010550 -0.021063 0.438451 -0.042452 5.373447 -0.112800 12 C 0.000187 0.000462 0.438456 -0.042446 -0.112800 5.373424 13 H -0.000291 -0.000567 -0.044478 -0.002381 0.387649 0.003386 14 H -0.000566 0.000964 -0.049703 0.002277 0.397041 0.000550 15 H 0.000000 -0.000011 -0.044486 -0.002382 0.003387 0.387650 16 H -0.000011 -0.000005 -0.049699 0.002277 0.000549 0.397042 13 14 15 16 1 C 0.001083 -0.006380 0.001084 -0.006376 2 H -0.000016 0.000401 -0.000016 0.000400 3 C 0.000187 0.000462 -0.010568 -0.021036 4 C -0.010569 -0.021032 0.000187 0.000461 5 H 0.000000 -0.000011 -0.000291 -0.000567 6 H -0.000011 -0.000005 -0.000568 0.000964 7 H -0.000291 -0.000566 0.000000 -0.000011 8 H -0.000567 0.000964 -0.000011 -0.000005 9 C -0.044478 -0.049703 -0.044486 -0.049699 10 H -0.002381 0.002277 -0.002382 0.002277 11 C 0.387649 0.397041 0.003387 0.000549 12 C 0.003386 0.000550 0.387650 0.397042 13 H 0.471719 -0.024069 -0.000062 -0.000042 14 H -0.024069 0.474395 -0.000042 0.001855 15 H -0.000062 -0.000042 0.471739 -0.024070 16 H -0.000042 0.001855 -0.024070 0.474390 Mulliken atomic charges: 1 1 C -0.224850 2 H 0.207260 3 C -0.433521 4 C -0.433516 5 H 0.218424 6 H 0.223870 7 H 0.218436 8 H 0.223864 9 C -0.224807 10 H 0.207230 11 C -0.433516 12 C -0.433521 13 H 0.218464 14 H 0.223863 15 H 0.218451 16 H 0.223868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017590 3 C 0.008774 4 C 0.008785 9 C -0.017576 11 C 0.008810 12 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3847 YY= -35.6400 ZZ= -36.8779 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4171 YY= 3.3275 ZZ= 2.0896 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0093 YYY= -0.0023 ZZZ= 0.0001 XYY= -0.0003 XXY= -0.0014 XXZ= -0.0056 XZZ= 0.0020 YZZ= 0.0011 YYZ= 0.0015 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6230 YYYY= -308.2507 ZZZZ= -86.4864 XXXY= -0.0007 XXXZ= 13.2157 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 2.6616 ZZZY= 0.0000 XXYY= -111.4669 XXZZ= -73.4699 YYZZ= -68.8282 XXYZ= 0.0001 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317675179220D+02 E-N=-1.001875313621D+03 KE= 2.312270589970D+02 1\1\GINC-CX1-14-33-2\FTS\RHF\3-21G\C6H10\SCAN-USER-1\21-Mar-2011\0\\# opt=(ts,modredundant) freq hf/3-21g geom=connectivity\\Title Card Requ ired\\0,1\C,1.4063123476,0.0002996712,0.30791097\H,1.7756114632,0.0002 843868,1.3184173905\C,0.9818016323,1.2064979557,-0.2353395128\C,0.9823 422337,-1.205997969,-0.2355182983\H,1.2958070769,2.1259761433,0.226953 2163\H,0.8501909454,1.278674259,-1.2990279766\H,1.2968901424,-2.125445 035,0.2264657611\H,0.8505351837,-1.2779798711,-1.2991979399\C,-1.40621 47871,-0.000450683,-0.3079647175\H,-1.7746701262,-0.0007672048,-1.3187 869813\C,-0.9818715033,-1.2064760323,0.2357352476\C,-0.9825533951,1.20 60275298,0.2352837065\H,-1.2956192683,-2.1261341162,-0.2263633144\H,-0 .8503830257,-1.2782260225,1.299458039\H,-1.2967080561,2.1252925582,-0. 2273220209\H,-0.8513313934,1.2783487999,1.2989993408\\Version=EM64L-G0 9RevB.01\State=1-A\HF=-231.619322\RMSD=2.206e-09\RMSF=5.481e-05\Dipole =0.000112,-0.0001076,-0.0000018\Quadrupole=-4.090227,2.4739134,1.61631 37,-0.0015967,1.3843909,0.0003157\PG=C01 [X(C6H10)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 55.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 13:59:37 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=4,29=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=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,1.4063123476,0.0002996712,0.30791097 H,0,1.7756114632,0.0002843868,1.3184173905 C,0,0.9818016323,1.2064979557,-0.2353395128 C,0,0.9823422337,-1.205997969,-0.2355182983 H,0,1.2958070769,2.1259761433,0.2269532163 H,0,0.8501909454,1.278674259,-1.2990279766 H,0,1.2968901424,-2.125445035,0.2264657611 H,0,0.8505351837,-1.2779798711,-1.2991979399 C,0,-1.4062147871,-0.000450683,-0.3079647175 H,0,-1.7746701262,-0.0007672048,-1.3187869813 C,0,-0.9818715033,-1.2064760323,0.2357352476 C,0,-0.9825533951,1.2060275298,0.2352837065 H,0,-1.2956192683,-2.1261341162,-0.2263633144 H,0,-0.8503830257,-1.2782260225,1.299458039 H,0,-1.2967080561,2.1252925582,-0.2273220209 H,0,-0.8513313934,1.2783487999,1.2989993408 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6767 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6769 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.7768 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.7772 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.6767 calculate D2E/DX2 analytically ! ! R11 R(3,12) 2.0199 calculate D2E/DX2 analytically ! ! R12 R(3,15) 2.4568 calculate D2E/DX2 analytically ! ! R13 R(3,16) 2.3916 calculate D2E/DX2 analytically ! ! R14 R(4,7) 1.076 calculate D2E/DX2 analytically ! ! R15 R(4,8) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(4,9) 2.6765 calculate D2E/DX2 analytically ! ! R17 R(4,11) 2.02 calculate D2E/DX2 analytically ! ! R18 R(4,13) 2.4568 calculate D2E/DX2 analytically ! ! R19 R(4,14) 2.3917 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.4571 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.7766 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.3913 calculate D2E/DX2 analytically ! ! R23 R(7,11) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.7762 calculate D2E/DX2 analytically ! ! R25 R(8,11) 2.3914 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0742 calculate D2E/DX2 analytically ! ! R31 R(12,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(12,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1741 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1719 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.3642 calculate D2E/DX2 analytically ! ! A4 A(2,1,12) 109.3787 calculate D2E/DX2 analytically ! ! A5 A(2,1,14) 86.765 calculate D2E/DX2 analytically ! ! A6 A(2,1,16) 86.7818 calculate D2E/DX2 analytically ! ! A7 A(3,1,4) 120.5058 calculate D2E/DX2 analytically ! ! A8 A(3,1,11) 96.2148 calculate D2E/DX2 analytically ! ! A9 A(3,1,14) 106.9207 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 96.2083 calculate D2E/DX2 analytically ! ! A11 A(4,1,16) 106.923 calculate D2E/DX2 analytically ! ! A12 A(11,1,12) 53.5682 calculate D2E/DX2 analytically ! ! A13 A(11,1,16) 59.4561 calculate D2E/DX2 analytically ! ! A14 A(12,1,14) 59.4572 calculate D2E/DX2 analytically ! ! A15 A(14,1,16) 54.8152 calculate D2E/DX2 analytically ! ! A16 A(1,3,5) 118.9951 calculate D2E/DX2 analytically ! ! A17 A(1,3,6) 118.878 calculate D2E/DX2 analytically ! ! A18 A(1,3,9) 83.7845 calculate D2E/DX2 analytically ! ! A19 A(1,3,15) 127.3574 calculate D2E/DX2 analytically ! ! A20 A(5,3,6) 113.8139 calculate D2E/DX2 analytically ! ! A21 A(5,3,9) 131.0972 calculate D2E/DX2 analytically ! ! A22 A(5,3,15) 87.1149 calculate D2E/DX2 analytically ! ! A23 A(5,3,16) 85.5477 calculate D2E/DX2 analytically ! ! A24 A(6,3,15) 82.2112 calculate D2E/DX2 analytically ! ! A25 A(6,3,16) 122.6383 calculate D2E/DX2 analytically ! ! A26 A(9,3,15) 48.7998 calculate D2E/DX2 analytically ! ! A27 A(9,3,16) 49.2414 calculate D2E/DX2 analytically ! ! A28 A(15,3,16) 43.5981 calculate D2E/DX2 analytically ! ! A29 A(1,4,7) 118.9988 calculate D2E/DX2 analytically ! ! A30 A(1,4,8) 118.8769 calculate D2E/DX2 analytically ! ! A31 A(1,4,9) 83.7907 calculate D2E/DX2 analytically ! ! A32 A(1,4,13) 127.3498 calculate D2E/DX2 analytically ! ! A33 A(7,4,8) 113.8129 calculate D2E/DX2 analytically ! ! A34 A(7,4,9) 131.101 calculate D2E/DX2 analytically ! ! A35 A(7,4,13) 87.1005 calculate D2E/DX2 analytically ! ! A36 A(7,4,14) 85.5636 calculate D2E/DX2 analytically ! ! A37 A(8,4,13) 82.2313 calculate D2E/DX2 analytically ! ! A38 A(8,4,14) 122.6457 calculate D2E/DX2 analytically ! ! A39 A(9,4,13) 48.8026 calculate D2E/DX2 analytically ! ! A40 A(9,4,14) 49.242 calculate D2E/DX2 analytically ! ! A41 A(13,4,14) 43.5971 calculate D2E/DX2 analytically ! ! A42 A(3,9,4) 53.5725 calculate D2E/DX2 analytically ! ! A43 A(3,9,8) 59.4671 calculate D2E/DX2 analytically ! ! A44 A(3,9,10) 109.3392 calculate D2E/DX2 analytically ! ! A45 A(3,9,11) 96.2181 calculate D2E/DX2 analytically ! ! A46 A(4,9,6) 59.4659 calculate D2E/DX2 analytically ! ! A47 A(4,9,10) 109.3246 calculate D2E/DX2 analytically ! ! A48 A(4,9,12) 96.2243 calculate D2E/DX2 analytically ! ! A49 A(6,9,8) 54.8283 calculate D2E/DX2 analytically ! ! A50 A(6,9,10) 86.7377 calculate D2E/DX2 analytically ! ! A51 A(6,9,11) 106.9403 calculate D2E/DX2 analytically ! ! A52 A(8,9,10) 86.7209 calculate D2E/DX2 analytically ! ! A53 A(8,9,12) 106.9378 calculate D2E/DX2 analytically ! ! A54 A(10,9,11) 118.166 calculate D2E/DX2 analytically ! ! A55 A(10,9,12) 118.1682 calculate D2E/DX2 analytically ! ! A56 A(11,9,12) 120.5089 calculate D2E/DX2 analytically ! ! A57 A(1,11,7) 48.7974 calculate D2E/DX2 analytically ! ! A58 A(1,11,8) 49.2428 calculate D2E/DX2 analytically ! ! A59 A(1,11,9) 83.7826 calculate D2E/DX2 analytically ! ! A60 A(1,11,13) 131.0771 calculate D2E/DX2 analytically ! ! A61 A(7,11,8) 43.5948 calculate D2E/DX2 analytically ! ! A62 A(7,11,9) 127.3336 calculate D2E/DX2 analytically ! ! A63 A(7,11,13) 87.0847 calculate D2E/DX2 analytically ! ! A64 A(7,11,14) 82.255 calculate D2E/DX2 analytically ! ! A65 A(8,11,13) 85.5391 calculate D2E/DX2 analytically ! ! A66 A(8,11,14) 122.6696 calculate D2E/DX2 analytically ! ! A67 A(9,11,13) 119.001 calculate D2E/DX2 analytically ! ! A68 A(9,11,14) 118.8744 calculate D2E/DX2 analytically ! ! A69 A(13,11,14) 113.8205 calculate D2E/DX2 analytically ! ! A70 A(1,12,5) 48.7948 calculate D2E/DX2 analytically ! ! A71 A(1,12,6) 49.2421 calculate D2E/DX2 analytically ! ! A72 A(1,12,9) 83.7767 calculate D2E/DX2 analytically ! ! A73 A(1,12,15) 131.0741 calculate D2E/DX2 analytically ! ! A74 A(5,12,6) 43.5961 calculate D2E/DX2 analytically ! ! A75 A(5,12,9) 127.3417 calculate D2E/DX2 analytically ! ! A76 A(5,12,15) 87.0997 calculate D2E/DX2 analytically ! ! A77 A(5,12,16) 82.2345 calculate D2E/DX2 analytically ! ! A78 A(6,12,15) 85.5241 calculate D2E/DX2 analytically ! ! A79 A(6,12,16) 122.6619 calculate D2E/DX2 analytically ! ! A80 A(9,12,15) 118.9971 calculate D2E/DX2 analytically ! ! A81 A(9,12,16) 118.8757 calculate D2E/DX2 analytically ! ! A82 A(15,12,16) 113.821 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 18.1732 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 164.5647 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,9) -115.9035 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,15) -92.3549 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,5) 177.7588 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,6) -35.8498 calculate D2E/DX2 analytically ! ! D7 D(4,1,3,9) 43.682 calculate D2E/DX2 analytically ! ! D8 D(4,1,3,15) 67.2307 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,5) 134.0659 calculate D2E/DX2 analytically ! ! D10 D(11,1,3,6) -79.5427 calculate D2E/DX2 analytically ! ! D11 D(11,1,3,9) -0.0109 calculate D2E/DX2 analytically ! ! D12 D(11,1,3,15) 23.5378 calculate D2E/DX2 analytically ! ! D13 D(14,1,3,5) 113.6838 calculate D2E/DX2 analytically ! ! D14 D(14,1,3,6) -99.9248 calculate D2E/DX2 analytically ! ! D15 D(14,1,3,9) -20.393 calculate D2E/DX2 analytically ! ! D16 D(14,1,3,15) 3.1557 calculate D2E/DX2 analytically ! ! D17 D(2,1,4,7) -18.1854 calculate D2E/DX2 analytically ! ! D18 D(2,1,4,8) -164.5792 calculate D2E/DX2 analytically ! ! D19 D(2,1,4,9) 115.9015 calculate D2E/DX2 analytically ! ! D20 D(2,1,4,13) 92.3177 calculate D2E/DX2 analytically ! ! D21 D(3,1,4,7) -177.7714 calculate D2E/DX2 analytically ! ! D22 D(3,1,4,8) 35.8348 calculate D2E/DX2 analytically ! ! D23 D(3,1,4,9) -43.6845 calculate D2E/DX2 analytically ! ! D24 D(3,1,4,13) -67.2683 calculate D2E/DX2 analytically ! ! D25 D(12,1,4,7) -134.0905 calculate D2E/DX2 analytically ! ! D26 D(12,1,4,8) 79.5157 calculate D2E/DX2 analytically ! ! D27 D(12,1,4,9) -0.0036 calculate D2E/DX2 analytically ! ! D28 D(12,1,4,13) -23.5874 calculate D2E/DX2 analytically ! ! D29 D(16,1,4,7) -113.7165 calculate D2E/DX2 analytically ! ! D30 D(16,1,4,8) 99.8897 calculate D2E/DX2 analytically ! ! D31 D(16,1,4,9) 20.3704 calculate D2E/DX2 analytically ! ! D32 D(16,1,4,13) -3.2134 calculate D2E/DX2 analytically ! ! D33 D(2,1,11,7) -82.1955 calculate D2E/DX2 analytically ! ! D34 D(2,1,11,8) -141.1189 calculate D2E/DX2 analytically ! ! D35 D(2,1,11,9) 122.82 calculate D2E/DX2 analytically ! ! D36 D(2,1,11,13) -113.6758 calculate D2E/DX2 analytically ! ! D37 D(3,1,11,7) 155.0055 calculate D2E/DX2 analytically ! ! D38 D(3,1,11,8) 96.0821 calculate D2E/DX2 analytically ! ! D39 D(3,1,11,9) 0.021 calculate D2E/DX2 analytically ! ! D40 D(3,1,11,13) 123.5251 calculate D2E/DX2 analytically ! ! D41 D(12,1,11,7) 177.5672 calculate D2E/DX2 analytically ! ! D42 D(12,1,11,8) 118.6438 calculate D2E/DX2 analytically ! ! D43 D(12,1,11,9) 22.5827 calculate D2E/DX2 analytically ! ! D44 D(12,1,11,13) 146.0869 calculate D2E/DX2 analytically ! ! D45 D(16,1,11,7) -156.1455 calculate D2E/DX2 analytically ! ! D46 D(16,1,11,8) 144.9312 calculate D2E/DX2 analytically ! ! D47 D(16,1,11,9) 48.87 calculate D2E/DX2 analytically ! ! D48 D(16,1,11,13) 172.3742 calculate D2E/DX2 analytically ! ! D49 D(2,1,12,5) 82.1844 calculate D2E/DX2 analytically ! ! D50 D(2,1,12,6) 141.111 calculate D2E/DX2 analytically ! ! D51 D(2,1,12,9) -122.7916 calculate D2E/DX2 analytically ! ! D52 D(2,1,12,15) 113.7167 calculate D2E/DX2 analytically ! ! D53 D(4,1,12,5) -155.0171 calculate D2E/DX2 analytically ! ! D54 D(4,1,12,6) -96.0904 calculate D2E/DX2 analytically ! ! D55 D(4,1,12,9) 0.0069 calculate D2E/DX2 analytically ! ! D56 D(4,1,12,15) -123.4848 calculate D2E/DX2 analytically ! ! D57 D(11,1,12,5) -177.6068 calculate D2E/DX2 analytically ! ! D58 D(11,1,12,6) -118.6801 calculate D2E/DX2 analytically ! ! D59 D(11,1,12,9) -22.5828 calculate D2E/DX2 analytically ! ! D60 D(11,1,12,15) -146.0745 calculate D2E/DX2 analytically ! ! D61 D(14,1,12,5) 156.103 calculate D2E/DX2 analytically ! ! D62 D(14,1,12,6) -144.9704 calculate D2E/DX2 analytically ! ! D63 D(14,1,12,9) -48.873 calculate D2E/DX2 analytically ! ! D64 D(14,1,12,15) -172.3647 calculate D2E/DX2 analytically ! ! D65 D(1,3,9,4) -22.5746 calculate D2E/DX2 analytically ! ! D66 D(1,3,9,8) -48.8659 calculate D2E/DX2 analytically ! ! D67 D(1,3,9,10) -122.7617 calculate D2E/DX2 analytically ! ! D68 D(1,3,9,11) 0.021 calculate D2E/DX2 analytically ! ! D69 D(5,3,9,4) -146.0814 calculate D2E/DX2 analytically ! ! D70 D(5,3,9,8) -172.3726 calculate D2E/DX2 analytically ! ! D71 D(5,3,9,10) 113.7316 calculate D2E/DX2 analytically ! ! D72 D(5,3,9,11) -123.4858 calculate D2E/DX2 analytically ! ! D73 D(15,3,9,4) -177.6093 calculate D2E/DX2 analytically ! ! D74 D(15,3,9,8) 156.0995 calculate D2E/DX2 analytically ! ! D75 D(15,3,9,10) 82.2036 calculate D2E/DX2 analytically ! ! D76 D(15,3,9,11) -155.0137 calculate D2E/DX2 analytically ! ! D77 D(16,3,9,4) -118.6818 calculate D2E/DX2 analytically ! ! D78 D(16,3,9,8) -144.973 calculate D2E/DX2 analytically ! ! D79 D(16,3,9,10) 141.1312 calculate D2E/DX2 analytically ! ! D80 D(16,3,9,11) -96.0862 calculate D2E/DX2 analytically ! ! D81 D(12,3,16,1) 116.2498 calculate D2E/DX2 analytically ! ! D82 D(1,4,9,3) 22.5745 calculate D2E/DX2 analytically ! ! D83 D(1,4,9,6) 48.8628 calculate D2E/DX2 analytically ! ! D84 D(1,4,9,10) 122.7899 calculate D2E/DX2 analytically ! ! D85 D(1,4,9,12) 0.0069 calculate D2E/DX2 analytically ! ! D86 D(7,4,9,3) 146.0941 calculate D2E/DX2 analytically ! ! D87 D(7,4,9,6) 172.3824 calculate D2E/DX2 analytically ! ! D88 D(7,4,9,10) -113.6904 calculate D2E/DX2 analytically ! ! D89 D(7,4,9,12) 123.5265 calculate D2E/DX2 analytically ! ! D90 D(13,4,9,3) 177.57 calculate D2E/DX2 analytically ! ! D91 D(13,4,9,6) -156.1417 calculate D2E/DX2 analytically ! ! D92 D(13,4,9,10) -82.2145 calculate D2E/DX2 analytically ! ! D93 D(13,4,9,12) 155.0024 calculate D2E/DX2 analytically ! ! D94 D(14,4,9,3) 118.6456 calculate D2E/DX2 analytically ! ! D95 D(14,4,9,6) 144.9339 calculate D2E/DX2 analytically ! ! D96 D(14,4,9,10) -141.139 calculate D2E/DX2 analytically ! ! D97 D(14,4,9,12) 96.078 calculate D2E/DX2 analytically ! ! D98 D(11,4,14,1) -116.2817 calculate D2E/DX2 analytically ! ! D99 D(3,6,9,12) 51.7594 calculate D2E/DX2 analytically ! ! D100 D(4,8,9,11) -51.7317 calculate D2E/DX2 analytically ! ! D101 D(3,9,11,1) -0.0109 calculate D2E/DX2 analytically ! ! D102 D(3,9,11,7) -23.5976 calculate D2E/DX2 analytically ! ! D103 D(3,9,11,13) -134.0645 calculate D2E/DX2 analytically ! ! D104 D(3,9,11,14) 79.5258 calculate D2E/DX2 analytically ! ! D105 D(6,9,11,1) 20.3645 calculate D2E/DX2 analytically ! ! D106 D(6,9,11,7) -3.2222 calculate D2E/DX2 analytically ! ! D107 D(6,9,11,13) -113.6891 calculate D2E/DX2 analytically ! ! D108 D(6,9,11,14) 99.9012 calculate D2E/DX2 analytically ! ! D109 D(10,9,11,1) 115.8509 calculate D2E/DX2 analytically ! ! D110 D(10,9,11,7) 92.2642 calculate D2E/DX2 analytically ! ! D111 D(10,9,11,13) -18.2027 calculate D2E/DX2 analytically ! ! D112 D(10,9,11,14) -164.6124 calculate D2E/DX2 analytically ! ! D113 D(12,9,11,1) -43.7069 calculate D2E/DX2 analytically ! ! D114 D(12,9,11,7) -67.2936 calculate D2E/DX2 analytically ! ! D115 D(12,9,11,13) -177.7605 calculate D2E/DX2 analytically ! ! D116 D(12,9,11,14) 35.8298 calculate D2E/DX2 analytically ! ! D117 D(4,9,12,1) -0.0036 calculate D2E/DX2 analytically ! ! D118 D(4,9,12,5) 23.548 calculate D2E/DX2 analytically ! ! D119 D(4,9,12,15) 134.041 calculate D2E/DX2 analytically ! ! D120 D(4,9,12,16) -79.5527 calculate D2E/DX2 analytically ! ! D121 D(8,9,12,1) -20.3871 calculate D2E/DX2 analytically ! ! D122 D(8,9,12,5) 3.1644 calculate D2E/DX2 analytically ! ! D123 D(8,9,12,15) 113.6574 calculate D2E/DX2 analytically ! ! D124 D(8,9,12,16) -99.9363 calculate D2E/DX2 analytically ! ! D125 D(10,9,12,1) -115.8529 calculate D2E/DX2 analytically ! ! D126 D(10,9,12,5) -92.3014 calculate D2E/DX2 analytically ! ! D127 D(10,9,12,15) 18.1917 calculate D2E/DX2 analytically ! ! D128 D(10,9,12,16) 164.598 calculate D2E/DX2 analytically ! ! D129 D(11,9,12,1) 43.7045 calculate D2E/DX2 analytically ! ! D130 D(11,9,12,5) 67.256 calculate D2E/DX2 analytically ! ! D131 D(11,9,12,15) 177.749 calculate D2E/DX2 analytically ! ! D132 D(11,9,12,16) -35.8447 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 1.406312 0.000300 0.307911 2 1 0 1.775611 0.000284 1.318417 3 6 0 0.981802 1.206498 -0.235340 4 6 0 0.982342 -1.205998 -0.235518 5 1 0 1.295807 2.125976 0.226953 6 1 0 0.850191 1.278674 -1.299028 7 1 0 1.296890 -2.125445 0.226466 8 1 0 0.850535 -1.277980 -1.299198 9 6 0 -1.406215 -0.000451 -0.307965 10 1 0 -1.774670 -0.000767 -1.318787 11 6 0 -0.981872 -1.206476 0.235735 12 6 0 -0.982553 1.206028 0.235284 13 1 0 -1.295619 -2.126134 -0.226363 14 1 0 -0.850383 -1.278226 1.299458 15 1 0 -1.296708 2.125293 -0.227322 16 1 0 -0.851331 1.278349 1.298999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075874 0.000000 3 C 1.389332 2.121143 0.000000 4 C 1.389324 2.121110 2.412496 0.000000 5 H 2.130086 2.437226 1.075990 3.378490 0.000000 6 H 2.127385 3.056420 1.074227 2.705940 1.801420 7 H 2.130117 2.437264 3.378519 1.075989 4.251421 8 H 2.127366 3.056409 2.705856 1.074229 3.756903 9 C 2.879169 3.573393 2.676681 2.676527 3.479763 10 H 3.572786 4.422595 3.198356 3.197995 4.042299 11 C 2.676740 3.198778 3.146485 2.019954 4.036475 12 C 2.676889 3.199136 2.019945 3.146480 2.457092 13 H 3.479598 4.042334 4.036479 2.456795 5.000143 14 H 2.776773 2.920753 3.447660 2.391705 4.164732 15 H 3.479711 4.042786 2.456798 4.036290 2.632015 16 H 2.777161 2.921413 2.391597 3.448055 2.545183 6 7 8 9 10 6 H 0.000000 7 H 3.756953 0.000000 8 H 2.556654 1.801410 0.000000 9 C 2.776641 3.479654 2.776246 0.000000 10 H 2.920147 4.041849 2.919479 1.075882 0.000000 11 C 3.447887 2.457101 2.391411 1.389307 2.121038 12 C 2.391305 4.036663 3.447483 1.389315 2.121070 13 H 4.165073 2.631760 2.544861 2.130122 2.437225 14 H 4.022663 2.545560 3.105823 2.127314 3.056373 15 H 2.544502 5.000145 4.164353 2.130089 2.437186 16 H 3.105628 4.165453 4.022660 2.127336 3.056386 11 12 13 14 15 11 C 0.000000 12 C 2.412504 0.000000 13 H 1.075985 3.378525 0.000000 14 H 1.074218 2.705818 1.801476 0.000000 15 H 3.378495 1.075986 4.251427 3.756887 0.000000 16 H 2.705906 1.074216 3.756944 2.556575 1.801480 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 -1.412677 -0.000082 -0.277329 2 1 0 -1.803808 -0.000253 -1.279587 3 6 0 -0.976807 1.206261 0.256525 4 6 0 -0.976695 -1.206235 0.256838 5 1 0 -1.301013 2.125629 -0.198894 6 1 0 -0.822174 1.278533 1.317105 7 1 0 -1.300943 -2.125792 -0.198168 8 1 0 -0.821827 -1.278122 1.317412 9 6 0 1.412547 -0.000045 0.277396 10 1 0 1.802842 -0.000205 1.279988 11 6 0 0.976835 -1.206214 -0.256911 12 6 0 0.976878 1.206290 -0.256596 13 1 0 1.300779 -2.125762 0.198320 14 1 0 0.822323 -1.278059 -1.317528 15 1 0 1.300746 2.125665 0.199039 16 1 0 0.822594 1.278516 -1.317219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904778 4.0346957 2.4718224 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 231.7675179220 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) = -231.619321975 A.U. after 1 cycles Convg = 0.8837D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.37D+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= 6.49D-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= 4.06D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.64D-12 7.08D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 6.20D-13 2.03D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-14 5.34D-08. Inverted reduced A of dimension 31 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= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.60D-12 4.87D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. Inverted reduced A of dimension 300 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 -0.95530 -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 0.34113 0.37752 0.38020 Alpha virt. eigenvalues -- 0.38454 0.38824 0.41871 0.53011 0.53983 Alpha virt. eigenvalues -- 0.57302 0.57357 0.87993 0.88837 0.89379 Alpha virt. eigenvalues -- 0.93599 0.97948 0.98263 1.06946 1.07133 Alpha virt. eigenvalues -- 1.07495 1.09161 1.12107 1.14715 1.20024 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 1.61256 1.62729 1.67692 Alpha virt. eigenvalues -- 1.77696 1.95873 2.00075 2.28259 2.30806 Alpha virt. eigenvalues -- 2.75403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303519 0.407690 0.438452 0.438448 -0.044484 -0.049697 2 H 0.407690 0.468908 -0.042430 -0.042436 -0.002382 0.002276 3 C 0.438452 -0.042430 5.373423 -0.112798 0.387648 0.397053 4 C 0.438448 -0.042436 -0.112798 5.373446 0.003386 0.000551 5 H -0.044484 -0.002382 0.387648 0.003386 0.471758 -0.024082 6 H -0.049697 0.002276 0.397053 0.000551 -0.024082 0.474431 7 H -0.044477 -0.002381 0.003386 0.387647 -0.000062 -0.000042 8 H -0.049701 0.002277 0.000552 0.397052 -0.000042 0.001854 9 C -0.052674 0.000011 -0.055853 -0.055873 0.001084 -0.006391 10 H 0.000011 0.000004 0.000220 0.000218 -0.000017 0.000402 11 C -0.055834 0.000217 -0.018449 0.093275 0.000187 0.000461 12 C -0.055814 0.000219 0.093272 -0.018449 -0.010550 -0.021067 13 H 0.001083 -0.000016 0.000187 -0.010569 0.000000 -0.000011 14 H -0.006380 0.000401 0.000462 -0.021032 -0.000011 -0.000005 15 H 0.001084 -0.000016 -0.010568 0.000187 -0.000291 -0.000568 16 H -0.006376 0.000400 -0.021036 0.000461 -0.000567 0.000964 7 8 9 10 11 12 1 C -0.044477 -0.049701 -0.052674 0.000011 -0.055834 -0.055814 2 H -0.002381 0.002277 0.000011 0.000004 0.000217 0.000219 3 C 0.003386 0.000552 -0.055853 0.000220 -0.018449 0.093272 4 C 0.387647 0.397052 -0.055873 0.000218 0.093275 -0.018449 5 H -0.000062 -0.000042 0.001084 -0.000017 0.000187 -0.010550 6 H -0.000042 0.001854 -0.006391 0.000402 0.000461 -0.021067 7 H 0.471739 -0.024081 0.001084 -0.000017 -0.010550 0.000187 8 H -0.024081 0.474438 -0.006396 0.000403 -0.021063 0.000462 9 C 0.001084 -0.006396 5.303586 0.407688 0.438451 0.438456 10 H -0.000017 0.000403 0.407688 0.468965 -0.042452 -0.042446 11 C -0.010550 -0.021063 0.438451 -0.042452 5.373447 -0.112800 12 C 0.000187 0.000462 0.438456 -0.042446 -0.112800 5.373424 13 H -0.000291 -0.000567 -0.044478 -0.002381 0.387649 0.003386 14 H -0.000566 0.000964 -0.049703 0.002277 0.397041 0.000550 15 H 0.000000 -0.000011 -0.044486 -0.002382 0.003387 0.387650 16 H -0.000011 -0.000005 -0.049699 0.002277 0.000549 0.397042 13 14 15 16 1 C 0.001083 -0.006380 0.001084 -0.006376 2 H -0.000016 0.000401 -0.000016 0.000400 3 C 0.000187 0.000462 -0.010568 -0.021036 4 C -0.010569 -0.021032 0.000187 0.000461 5 H 0.000000 -0.000011 -0.000291 -0.000567 6 H -0.000011 -0.000005 -0.000568 0.000964 7 H -0.000291 -0.000566 0.000000 -0.000011 8 H -0.000567 0.000964 -0.000011 -0.000005 9 C -0.044478 -0.049703 -0.044486 -0.049699 10 H -0.002381 0.002277 -0.002382 0.002277 11 C 0.387649 0.397041 0.003387 0.000549 12 C 0.003386 0.000550 0.387650 0.397042 13 H 0.471719 -0.024069 -0.000062 -0.000042 14 H -0.024069 0.474395 -0.000042 0.001855 15 H -0.000062 -0.000042 0.471739 -0.024070 16 H -0.000042 0.001855 -0.024070 0.474390 Mulliken atomic charges: 1 1 C -0.224850 2 H 0.207260 3 C -0.433521 4 C -0.433516 5 H 0.218424 6 H 0.223870 7 H 0.218436 8 H 0.223864 9 C -0.224806 10 H 0.207230 11 C -0.433516 12 C -0.433521 13 H 0.218464 14 H 0.223863 15 H 0.218451 16 H 0.223868 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017590 3 C 0.008774 4 C 0.008785 9 C -0.017576 11 C 0.008810 12 C 0.008798 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212586 2 H 0.027452 3 C 0.084223 4 C 0.084228 5 H 0.018054 6 H -0.009727 7 H 0.018074 8 H -0.009736 9 C -0.212656 10 H 0.027446 11 C 0.084230 12 C 0.084227 13 H 0.018095 14 H -0.009704 15 H 0.018074 16 H -0.009696 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185134 2 H 0.000000 3 C 0.092550 4 C 0.092566 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185210 10 H 0.000000 11 C 0.092622 12 C 0.092606 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8431 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3847 YY= -35.6400 ZZ= -36.8779 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4171 YY= 3.3275 ZZ= 2.0896 XY= -0.0001 XZ= 2.0268 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0093 YYY= -0.0023 ZZZ= 0.0001 XYY= -0.0003 XXY= -0.0014 XXZ= -0.0056 XZZ= 0.0020 YZZ= 0.0011 YYZ= 0.0015 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6230 YYYY= -308.2507 ZZZZ= -86.4864 XXXY= -0.0007 XXXZ= 13.2157 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 2.6616 ZZZY= 0.0000 XXYY= -111.4669 XXZZ= -73.4699 YYZZ= -68.8281 XXYZ= 0.0001 YYXZ= 4.0317 ZZXY= 0.0000 N-N= 2.317675179220D+02 E-N=-1.001875313980D+03 KE= 2.312270591204D+02 Exact polarizability: 64.170 0.000 70.930 5.817 0.000 49.760 Approx polarizability: 63.902 0.000 69.179 7.409 0.000 45.876 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 --- -818.0331 -4.7696 -4.3456 -0.0007 -0.0006 -0.0005 Low frequencies --- 3.9760 209.4985 396.1781 ****** 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 -- -818.0331 209.4985 396.1781 Red. masses -- 9.8840 2.2185 6.7577 Frc consts -- 3.8969 0.0574 0.6249 IR Inten -- 5.9233 1.5690 0.0000 Raman Activ -- 0.0000 0.0000 16.8079 Depolar (P) -- 0.7284 0.4709 0.3857 Depolar (U) -- 0.8429 0.6403 0.5566 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 4 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 5 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 6 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.15 0.02 -0.01 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.15 -0.01 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 12 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 13 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 14 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2696 421.9506 496.9555 Red. masses -- 4.3766 1.9985 1.8037 Frc consts -- 0.4533 0.2096 0.2625 IR Inten -- 0.0000 6.3626 0.0000 Raman Activ -- 17.1893 0.0001 3.8587 Depolar (P) -- 0.7500 0.6756 0.5426 Depolar (U) -- 0.8571 0.8064 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 4 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 5 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 6 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 8 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 13 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 14 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.1140 574.9916 876.0898 Red. masses -- 1.5773 2.6390 1.6009 Frc consts -- 0.2592 0.5141 0.7240 IR Inten -- 1.2858 0.0000 170.6508 Raman Activ -- 0.0001 36.2671 0.1008 Depolar (P) -- 0.7238 0.7496 0.7218 Depolar (U) -- 0.8398 0.8569 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.37 0.00 0.19 3 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 4 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 5 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.39 -0.03 0.13 6 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.16 -0.04 -0.04 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.39 0.03 0.13 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.16 0.04 -0.04 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.28 0.00 0.16 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 0.00 12 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 0.00 13 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.33 -0.03 0.10 14 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.33 0.03 0.10 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 10 11 12 A A A Frequencies -- 876.7332 905.2884 909.7276 Red. masses -- 1.3931 1.1817 1.1449 Frc consts -- 0.6309 0.5706 0.5583 IR Inten -- 1.7798 30.2602 0.0015 Raman Activ -- 9.6649 0.0001 0.7446 Depolar (P) -- 0.7211 0.7401 0.7500 Depolar (U) -- 0.8379 0.8506 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 2 1 0.38 0.00 -0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 4 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 5 1 0.27 -0.02 -0.14 -0.42 -0.02 0.17 -0.20 0.11 0.25 6 1 -0.12 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 7 1 0.27 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 8 1 -0.12 -0.05 0.03 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 10 1 -0.45 0.00 0.18 0.00 -0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 12 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 13 1 -0.34 0.02 0.17 -0.42 -0.02 0.17 0.21 -0.11 -0.26 14 1 0.15 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 15 1 -0.34 -0.02 0.17 0.42 -0.02 -0.17 -0.21 -0.11 0.26 16 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2486 1086.9840 1097.1784 Red. masses -- 1.2975 1.9489 1.2746 Frc consts -- 0.7942 1.3567 0.9040 IR Inten -- 3.4383 0.0002 38.3569 Raman Activ -- 0.0000 36.7080 0.0002 Depolar (P) -- 0.2341 0.1279 0.0588 Depolar (U) -- 0.3794 0.2268 0.1110 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 4 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 5 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 6 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 7 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.18 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 13 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 14 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.25 -0.08 -0.05 15 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.03 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5416 1135.3560 1137.5695 Red. masses -- 1.0523 1.7008 1.0262 Frc consts -- 0.7605 1.2917 0.7824 IR Inten -- 0.0000 4.3755 2.7738 Raman Activ -- 3.5605 0.0000 0.0000 Depolar (P) -- 0.7500 0.1316 0.7410 Depolar (U) -- 0.8571 0.2326 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 4 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 5 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.05 6 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 7 1 0.26 -0.16 0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 8 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 13 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.05 14 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 15 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 -0.24 0.12 -0.05 16 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0424 1222.2166 1247.5704 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 -- 21.0179 12.6276 7.7089 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 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 4 6 -0.03 -0.06 0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 5 1 0.40 0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 6 1 0.16 0.01 -0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 7 1 0.40 -0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 8 1 0.16 -0.01 -0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 -0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 0.20 0.00 -0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 0.03 -0.06 -0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 6 0.03 0.06 -0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 13 1 -0.40 -0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 14 1 -0.16 -0.01 0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 15 1 -0.40 0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.3353 1367.9453 1391.4215 Red. masses -- 1.3419 1.4599 1.8715 Frc consts -- 1.2698 1.6095 2.1348 IR Inten -- 6.2348 2.9544 0.0000 Raman Activ -- 0.0000 0.0000 23.9093 Depolar (P) -- 0.1449 0.7035 0.2114 Depolar (U) -- 0.2531 0.8260 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 -0.03 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 4 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 5 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 6 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 7 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 -0.40 0.08 0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 13 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 14 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9886 1414.3153 1575.2531 Red. masses -- 1.3660 1.9616 1.4001 Frc consts -- 1.6046 2.3119 2.0470 IR Inten -- 0.0000 1.1677 4.8919 Raman Activ -- 26.1169 0.0003 0.0000 Depolar (P) -- 0.7500 0.7479 0.7458 Depolar (U) -- 0.8571 0.8558 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 4 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 5 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 6 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 12 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 13 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 14 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 15 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9652 1677.6845 1679.4055 Red. masses -- 1.2440 1.4320 1.2230 Frc consts -- 1.8903 2.3748 2.0323 IR Inten -- 0.0000 0.2013 11.5228 Raman Activ -- 18.2409 0.0001 0.0072 Depolar (P) -- 0.7500 0.7500 0.7460 Depolar (U) -- 0.8571 0.8571 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 4 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 5 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.31 6 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 7 1 -0.07 0.19 -0.29 -0.01 -0.08 0.29 0.07 -0.15 0.31 8 1 0.08 0.26 0.02 -0.11 -0.34 -0.03 -0.07 -0.32 -0.04 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 12 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 13 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.33 14 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.33 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6450 1731.9001 3299.2265 Red. masses -- 1.2184 2.5152 1.0606 Frc consts -- 2.0276 4.4449 6.8016 IR Inten -- 0.0046 0.0000 18.9654 Raman Activ -- 18.7621 3.2960 0.0051 Depolar (P) -- 0.7470 0.7500 0.3692 Depolar (U) -- 0.8552 0.8571 0.5393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 4 6 0.01 -0.06 0.04 -0.02 0.11 -0.03 0.00 -0.03 0.01 5 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 6 1 0.07 -0.33 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.26 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.32 0.16 8 1 0.07 0.33 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.25 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 6 -0.01 -0.05 -0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 6 -0.01 0.05 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 13 1 0.06 0.15 0.32 0.03 0.02 0.22 0.11 -0.32 0.16 14 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.25 15 1 0.06 -0.15 0.32 -0.03 0.02 -0.22 0.11 0.32 0.17 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.7785 3303.9707 3306.1549 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7930 6.8412 6.8078 IR Inten -- 0.0022 0.0003 42.1610 Raman Activ -- 48.8163 146.6399 0.0014 Depolar (P) -- 0.7500 0.2774 0.6869 Depolar (U) -- 0.8571 0.4343 0.8144 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 5 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 6 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.05 0.02 0.33 7 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 8 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 13 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 14 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.34 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.6761 3319.3247 3372.6049 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0488 7.0322 7.4697 IR Inten -- 26.7397 0.0009 6.2012 Raman Activ -- 0.0170 322.4393 0.0098 Depolar (P) -- 0.0875 0.1389 0.7491 Depolar (U) -- 0.1609 0.2439 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 5 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 6 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.36 7 1 0.02 0.08 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 13 1 0.02 -0.08 0.04 -0.04 0.13 -0.06 0.10 -0.29 0.14 14 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.36 15 1 0.02 0.08 0.04 -0.04 -0.13 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.02 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2068 3378.6162 3383.1119 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4942 7.4894 7.5000 IR Inten -- 0.0059 0.0006 43.2880 Raman Activ -- 124.6497 93.1752 0.0161 Depolar (P) -- 0.6450 0.7500 0.6879 Depolar (U) -- 0.7842 0.8571 0.8151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 5 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 6 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 7 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 13 1 -0.09 0.28 -0.13 0.10 -0.28 0.14 -0.09 0.27 -0.13 14 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.37 15 1 -0.09 -0.28 -0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14888 447.30541 730.12577 X 0.99990 -0.00001 0.01385 Y 0.00001 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 0.19363 0.11863 Rotational constants (GHZ): 4.59048 4.03470 2.47182 1 imaginary frequencies ignored. Zero-point vibrational energy 400719.3 (Joules/Mol) 95.77421 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.42 570.01 603.23 607.09 715.01 (Kelvin) 759.84 827.28 1260.50 1261.42 1302.51 1308.89 1466.47 1563.93 1578.59 1593.50 1633.52 1636.71 1676.23 1758.49 1794.97 1823.41 1968.17 2001.94 2031.53 2034.88 2266.44 2310.62 2413.81 2416.29 2418.07 2491.81 4746.85 4747.64 4753.67 4756.81 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 0.810572D-57 -57.091208 -131.457365 Total V=0 0.129328D+14 13.111692 30.190786 Vib (Bot) 0.216206D-69 -69.665132 -160.409893 Vib (Bot) 1 0.948246D+00 -0.023079 -0.053141 Vib (Bot) 2 0.451144D+00 -0.345684 -0.795968 Vib (Bot) 3 0.419032D+00 -0.377753 -0.869808 Vib (Bot) 4 0.415516D+00 -0.381412 -0.878234 Vib (Bot) 5 0.331613D+00 -0.479369 -1.103788 Vib (Bot) 6 0.303362D+00 -0.518039 -1.192828 Vib (Bot) 7 0.266344D+00 -0.574556 -1.322965 Vib (V=0) 0.344960D+01 0.537768 1.238258 Vib (V=0) 1 0.157199D+01 0.196451 0.452345 Vib (V=0) 2 0.117345D+01 0.069464 0.159946 Vib (V=0) 3 0.115237D+01 0.061592 0.141821 Vib (V=0) 4 0.115012D+01 0.060743 0.139865 Vib (V=0) 5 0.109997D+01 0.041382 0.095285 Vib (V=0) 6 0.108483D+01 0.035363 0.081425 Vib (V=0) 7 0.106652D+01 0.027967 0.064396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128270D+06 5.108126 11.761894 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178822 0.000001238 0.000080078 2 1 0.000078657 0.000002282 -0.000034431 3 6 0.000044229 -0.000032201 -0.000073166 4 6 0.000047054 0.000028484 -0.000071171 5 1 -0.000031203 0.000013698 0.000008400 6 1 0.000057046 -0.000009788 -0.000022068 7 1 -0.000032116 -0.000011174 0.000014608 8 1 0.000054772 0.000007492 -0.000019903 9 6 0.000170551 0.000000726 -0.000109447 10 1 -0.000102074 0.000002316 0.000042890 11 6 -0.000025138 0.000033262 0.000062614 12 6 -0.000023989 -0.000035846 0.000065982 13 1 0.000017312 -0.000010482 -0.000003078 14 1 -0.000045679 -0.000003385 0.000027372 15 1 0.000017450 0.000013191 0.000002276 16 1 -0.000048049 0.000000189 0.000029044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178822 RMS 0.000054811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026480 RMS 0.000007930 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 0.01649 0.01671 0.01720 Eigenvalues --- 0.02069 0.02104 0.02389 0.02418 0.02622 Eigenvalues --- 0.03081 0.03568 0.03665 0.05118 0.06252 Eigenvalues --- 0.06402 0.06996 0.08607 0.19811 0.23521 Eigenvalues --- 0.23616 0.25289 0.26365 0.26504 0.26733 Eigenvalues --- 0.28235 0.29834 0.31413 0.31583 0.32403 Eigenvalues --- 0.38941 0.38974 Eigenvectors required to have negative eigenvalues: R11 R17 R20 R23 R12 1 -0.30515 0.30514 -0.20045 0.20041 -0.19960 R18 R25 R22 R19 R13 1 0.19957 0.12186 -0.12182 0.11949 -0.11945 Angle between quadratic step and forces= 35.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030256 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 -0.00001 0.00000 -0.00005 -0.00005 2.03306 R2 2.62546 -0.00001 0.00000 -0.00012 -0.00012 2.62534 R3 2.62544 -0.00001 0.00000 -0.00010 -0.00010 2.62534 R4 5.05831 -0.00002 0.00000 0.00004 0.00004 5.05834 R5 5.05859 -0.00002 0.00000 -0.00024 -0.00024 5.05834 R6 5.24734 0.00000 0.00000 0.00019 0.00019 5.24753 R7 5.24807 0.00000 0.00000 -0.00054 -0.00054 5.24753 R8 2.03333 0.00001 0.00000 0.00000 0.00000 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 5.05819 -0.00001 0.00000 0.00015 0.00015 5.05834 R11 3.81714 0.00001 0.00000 0.00092 0.00092 3.81806 R12 4.64267 0.00000 0.00000 0.00063 0.00063 4.64331 R13 4.51946 0.00003 0.00000 0.00124 0.00124 4.52070 R14 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R16 5.05790 -0.00001 0.00000 0.00044 0.00044 5.05834 R17 3.81716 0.00001 0.00000 0.00090 0.00090 3.81806 R18 4.64267 0.00000 0.00000 0.00064 0.00064 4.64331 R19 4.51967 0.00002 0.00000 0.00103 0.00103 4.52070 R20 4.64323 0.00000 0.00000 0.00008 0.00008 4.64331 R21 5.24709 0.00000 0.00000 0.00044 0.00044 5.24753 R22 4.51891 0.00003 0.00000 0.00179 0.00179 4.52070 R23 4.64325 0.00000 0.00000 0.00006 0.00006 4.64331 R24 5.24635 0.00000 0.00000 0.00118 0.00118 5.24753 R25 4.51911 0.00002 0.00000 0.00159 0.00159 4.52070 R26 2.03312 -0.00001 0.00000 -0.00006 -0.00006 2.03306 R27 2.62541 -0.00001 0.00000 -0.00007 -0.00007 2.62534 R28 2.62543 -0.00001 0.00000 -0.00009 -0.00009 2.62534 R29 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R30 2.02998 0.00000 0.00000 0.00004 0.00004 2.03002 R31 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R32 2.02997 0.00000 0.00000 0.00005 0.00005 2.03002 A1 2.06253 0.00000 0.00000 0.00030 0.00030 2.06283 A2 2.06249 0.00000 0.00000 0.00034 0.00034 2.06283 A3 1.90876 0.00001 0.00000 0.00086 0.00086 1.90962 A4 1.90902 0.00001 0.00000 0.00060 0.00060 1.90962 A5 1.51433 0.00001 0.00000 0.00087 0.00087 1.51520 A6 1.51463 0.00001 0.00000 0.00057 0.00057 1.51520 A7 2.10322 0.00000 0.00000 -0.00008 -0.00008 2.10314 A8 1.67926 0.00000 0.00000 0.00017 0.00017 1.67943 A9 1.86612 0.00000 0.00000 0.00029 0.00029 1.86640 A10 1.67915 0.00000 0.00000 0.00028 0.00028 1.67943 A11 1.86616 0.00000 0.00000 0.00024 0.00024 1.86640 A12 0.93494 0.00000 0.00000 -0.00005 -0.00005 0.93489 A13 1.03770 0.00000 0.00000 -0.00009 -0.00009 1.03761 A14 1.03772 0.00000 0.00000 -0.00011 -0.00011 1.03761 A15 0.95671 -0.00001 0.00000 -0.00019 -0.00019 0.95651 A16 2.07686 0.00000 0.00000 0.00022 0.00022 2.07707 A17 2.07481 -0.00001 0.00000 -0.00007 -0.00007 2.07474 A18 1.46232 0.00000 0.00000 -0.00016 -0.00016 1.46216 A19 2.22281 0.00000 0.00000 -0.00053 -0.00053 2.22228 A20 1.98643 0.00000 0.00000 0.00008 0.00008 1.98651 A21 2.28808 -0.00001 0.00000 -0.00044 -0.00044 2.28763 A22 1.52044 -0.00001 0.00000 -0.00063 -0.00063 1.51981 A23 1.49309 0.00000 0.00000 -0.00011 -0.00011 1.49297 A24 1.43486 0.00001 0.00000 0.00083 0.00083 1.43568 A25 2.14044 0.00001 0.00000 0.00047 0.00047 2.14092 A26 0.85172 0.00000 0.00000 -0.00003 -0.00003 0.85169 A27 0.85942 0.00000 0.00000 -0.00012 -0.00012 0.85930 A28 0.76093 0.00000 0.00000 -0.00016 -0.00016 0.76077 A29 2.07692 0.00000 0.00000 0.00015 0.00015 2.07707 A30 2.07479 0.00000 0.00000 -0.00005 -0.00005 2.07474 A31 1.46242 0.00000 0.00000 -0.00026 -0.00026 1.46216 A32 2.22267 0.00000 0.00000 -0.00040 -0.00040 2.22228 A33 1.98641 0.00000 0.00000 0.00010 0.00010 1.98651 A34 2.28814 -0.00001 0.00000 -0.00051 -0.00051 2.28763 A35 1.52019 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A36 1.49337 -0.00001 0.00000 -0.00039 -0.00039 1.49297 A37 1.43521 0.00001 0.00000 0.00048 0.00048 1.43568 A38 2.14057 0.00001 0.00000 0.00035 0.00035 2.14092 A39 0.85177 0.00000 0.00000 -0.00008 -0.00008 0.85169 A40 0.85944 0.00000 0.00000 -0.00013 -0.00013 0.85930 A41 0.76091 0.00000 0.00000 -0.00014 -0.00014 0.76077 A42 0.93502 0.00000 0.00000 -0.00013 -0.00013 0.93489 A43 1.03790 -0.00001 0.00000 -0.00029 -0.00029 1.03761 A44 1.90833 0.00001 0.00000 0.00129 0.00129 1.90962 A45 1.67932 0.00000 0.00000 0.00011 0.00011 1.67943 A46 1.03788 -0.00001 0.00000 -0.00027 -0.00027 1.03761 A47 1.90807 0.00001 0.00000 0.00155 0.00155 1.90962 A48 1.67943 0.00000 0.00000 0.00000 0.00000 1.67943 A49 0.95693 -0.00001 0.00000 -0.00042 -0.00042 0.95651 A50 1.51386 0.00001 0.00000 0.00134 0.00134 1.51520 A51 1.86646 0.00000 0.00000 -0.00006 -0.00006 1.86640 A52 1.51356 0.00001 0.00000 0.00164 0.00164 1.51520 A53 1.86642 0.00000 0.00000 -0.00001 -0.00001 1.86640 A54 2.06239 0.00001 0.00000 0.00044 0.00044 2.06283 A55 2.06242 0.00000 0.00000 0.00040 0.00040 2.06283 A56 2.10328 0.00000 0.00000 -0.00013 -0.00013 2.10314 A57 0.85167 0.00000 0.00000 0.00001 0.00001 0.85169 A58 0.85945 0.00000 0.00000 -0.00015 -0.00015 0.85930 A59 1.46228 0.00000 0.00000 -0.00012 -0.00012 1.46216 A60 2.28773 0.00000 0.00000 -0.00009 -0.00009 2.28763 A61 0.76087 0.00000 0.00000 -0.00010 -0.00010 0.76077 A62 2.22239 0.00000 0.00000 -0.00011 -0.00011 2.22228 A63 1.51991 -0.00001 0.00000 -0.00011 -0.00011 1.51981 A64 1.43562 0.00001 0.00000 0.00006 0.00006 1.43568 A65 1.49294 0.00000 0.00000 0.00004 0.00004 1.49297 A66 2.14099 0.00001 0.00000 -0.00007 -0.00007 2.14092 A67 2.07696 0.00000 0.00000 0.00012 0.00012 2.07707 A68 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A69 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 A70 0.85163 0.00000 0.00000 0.00006 0.00006 0.85169 A71 0.85944 0.00000 0.00000 -0.00013 -0.00013 0.85930 A72 1.46218 0.00000 0.00000 -0.00002 -0.00002 1.46216 A73 2.28768 0.00000 0.00000 -0.00004 -0.00004 2.28763 A74 0.76089 0.00000 0.00000 -0.00012 -0.00012 0.76077 A75 2.22253 0.00000 0.00000 -0.00025 -0.00026 2.22228 A76 1.52018 -0.00001 0.00000 -0.00037 -0.00037 1.51981 A77 1.43526 0.00001 0.00000 0.00042 0.00042 1.43568 A78 1.49268 0.00000 0.00000 0.00030 0.00030 1.49297 A79 2.14085 0.00001 0.00000 0.00006 0.00006 2.14092 A80 2.07689 0.00000 0.00000 0.00018 0.00018 2.07708 A81 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A82 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 D1 0.31718 -0.00002 0.00000 -0.00162 -0.00162 0.31557 D2 2.87220 -0.00002 0.00000 -0.00116 -0.00116 2.87104 D3 -2.02290 -0.00001 0.00000 -0.00106 -0.00106 -2.02396 D4 -1.61190 -0.00001 0.00000 -0.00041 -0.00041 -1.61230 D5 3.10248 0.00000 0.00000 0.00021 0.00021 3.10268 D6 -0.62570 0.00000 0.00000 0.00066 0.00066 -0.62503 D7 0.76240 0.00001 0.00000 0.00076 0.00076 0.76316 D8 1.17340 0.00002 0.00000 0.00142 0.00142 1.17482 D9 2.33989 -0.00001 0.00000 -0.00037 -0.00037 2.33952 D10 -1.38828 -0.00001 0.00000 0.00009 0.00009 -1.38819 D11 -0.00019 0.00000 0.00000 0.00019 0.00019 0.00000 D12 0.41081 0.00000 0.00000 0.00085 0.00085 0.41166 D13 1.98416 -0.00001 0.00000 -0.00032 -0.00032 1.98384 D14 -1.74402 -0.00001 0.00000 0.00014 0.00014 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MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 0 minutes 17.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 21 13:59:43 2011.