Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/37513/Gau-24184.inp -scrdir=/home/scan-user-1/run/37513/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 24185. 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 8-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5108411.cx1/rwf ------------------------------------------- # opt=loose b3lyp/lanl2mb geom=connectivity ------------------------------------------- 1/7=-1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=-1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- N link loose opt ---------------- Symbolic Z-matrix: Charge = 2 Multiplicity = 5 Co N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 N 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 N 1 B7 5 A6 2 D5 0 H 8 B8 1 A7 5 D6 0 H 8 B9 1 A8 5 D7 0 N 2 B10 1 A9 5 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 D11 0 H 5 B14 1 A13 8 D12 0 H 2 B15 1 A14 11 D13 0 H 8 B16 1 A15 11 D14 0 N 1 B17 11 A16 2 D15 0 H 18 B18 1 A17 11 D16 0 H 18 B19 1 A18 11 D17 0 H 18 B20 1 A19 11 D18 0 N 1 B21 11 A20 2 D19 0 C 18 B22 1 A21 22 D20 0 S 2 B23 1 A22 23 D21 0 Variables: B1 1.86 B2 1. B3 1. B4 1.86 B5 1. B6 1. B7 1.86 B8 1. B9 1. B10 2.63044 B11 1. B12 1. B13 1. B14 1. B15 1. B16 1. B17 1.86 B18 1. B19 1. B20 1. B21 1.60815 B22 3.44671 B23 4.83984 A1 109.4712 A2 109.4712 A3 90. A4 109.4712 A5 109.4712 A6 90. A7 109.4712 A8 109.4712 A9 45. A10 93.08156 A11 151.89759 A12 69.05589 A13 115.49076 A14 99.45932 A15 125.15563 A16 90. A17 109.76768 A18 110.35963 A19 107.5 A20 90. A21 57.34048 A22 67.39905 D1 120.00001 D2 119.88889 D3 119.99259 D4 -120.00739 D5 -90. D6 164.99587 D7 -75.00412 D8 180. D9 -114.72424 D10 29.32098 D11 124.3944 D12 -68.36552 D13 167.1539 D14 -115.60009 D15 180. D16 42.05199 D17 159.42717 D18 -81.77979 D19 -90. D20 0. D21 0. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.86 estimate D2E/DX2 ! ! R2 R(1,5) 1.86 estimate D2E/DX2 ! ! R3 R(1,8) 1.86 estimate D2E/DX2 ! ! R4 R(1,11) 1.86 estimate D2E/DX2 ! ! R5 R(1,18) 1.86 estimate D2E/DX2 ! ! R6 R(1,22) 1.6082 estimate D2E/DX2 ! ! R7 R(2,3) 1.0 estimate D2E/DX2 ! ! R8 R(2,4) 1.0 estimate D2E/DX2 ! ! R9 R(2,16) 1.0 estimate D2E/DX2 ! ! R10 R(5,6) 1.0 estimate D2E/DX2 ! ! R11 R(5,7) 1.0 estimate D2E/DX2 ! ! R12 R(5,15) 1.0 estimate D2E/DX2 ! ! R13 R(8,9) 1.0 estimate D2E/DX2 ! ! R14 R(8,10) 1.0 estimate D2E/DX2 ! ! R15 R(8,17) 1.0 estimate D2E/DX2 ! ! R16 R(11,12) 1.0 estimate D2E/DX2 ! ! R17 R(11,13) 1.0 estimate D2E/DX2 ! ! R18 R(11,14) 1.0 estimate D2E/DX2 ! ! R19 R(18,19) 1.0 estimate D2E/DX2 ! ! R20 R(18,20) 1.0 estimate D2E/DX2 ! ! R21 R(18,21) 1.0 estimate D2E/DX2 ! ! R22 R(22,23) 1.2936 estimate D2E/DX2 ! ! R23 R(23,24) 1.5664 estimate D2E/DX2 ! ! A1 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,11) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,22) 90.0 estimate D2E/DX2 ! ! A5 A(5,1,8) 90.0 estimate D2E/DX2 ! ! A6 A(5,1,18) 90.0 estimate D2E/DX2 ! ! A7 A(5,1,22) 90.0 estimate D2E/DX2 ! ! A8 A(8,1,11) 90.0 estimate D2E/DX2 ! ! A9 A(8,1,18) 90.0 estimate D2E/DX2 ! ! A10 A(11,1,18) 90.0 estimate D2E/DX2 ! ! A11 A(11,1,22) 90.0 estimate D2E/DX2 ! ! A12 A(18,1,22) 90.0 estimate D2E/DX2 ! ! A13 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A14 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A15 A(1,2,16) 99.4593 estimate D2E/DX2 ! ! A16 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A17 A(3,2,16) 125.1918 estimate D2E/DX2 ! ! A18 A(4,2,16) 102.7813 estimate D2E/DX2 ! ! A19 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A20 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A21 A(1,5,15) 115.4908 estimate D2E/DX2 ! ! A22 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A23 A(6,5,15) 88.8684 estimate D2E/DX2 ! ! A24 A(7,5,15) 121.5928 estimate D2E/DX2 ! ! A25 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A26 A(1,8,10) 109.4712 estimate D2E/DX2 ! ! A27 A(1,8,17) 125.1556 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,17) 87.1231 estimate D2E/DX2 ! ! A30 A(10,8,17) 113.1645 estimate D2E/DX2 ! ! A31 A(1,11,12) 109.4712 estimate D2E/DX2 ! ! A32 A(1,11,13) 109.4712 estimate D2E/DX2 ! ! A33 A(1,11,14) 96.9085 estimate D2E/DX2 ! ! A34 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A35 A(12,11,14) 119.8594 estimate D2E/DX2 ! ! A36 A(13,11,14) 110.7456 estimate D2E/DX2 ! ! A37 A(1,18,19) 109.7677 estimate D2E/DX2 ! ! A38 A(1,18,20) 110.3596 estimate D2E/DX2 ! ! A39 A(1,18,21) 107.5 estimate D2E/DX2 ! ! A40 A(19,18,20) 106.7394 estimate D2E/DX2 ! ! A41 A(19,18,21) 113.453 estimate D2E/DX2 ! ! A42 A(20,18,21) 109.0285 estimate D2E/DX2 ! ! A43 L(22,23,24,-3,-1) 180.0 estimate D2E/DX2 ! ! A44 L(22,23,24,-2,-2) 180.0 estimate D2E/DX2 ! ! A45 L(1,22,23,11,-1) 180.0 estimate D2E/DX2 ! ! A46 L(1,22,23,11,-2) 180.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 119.8889 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -120.1111 estimate D2E/DX2 ! ! D3 D(5,1,2,16) -12.8461 estimate D2E/DX2 ! ! D4 D(8,1,2,3) -150.1111 estimate D2E/DX2 ! ! D5 D(8,1,2,4) -30.1111 estimate D2E/DX2 ! ! D6 D(8,1,2,16) 77.1539 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -60.1111 estimate D2E/DX2 ! ! D8 D(11,1,2,4) 59.8889 estimate D2E/DX2 ! ! D9 D(11,1,2,16) 167.1539 estimate D2E/DX2 ! ! D10 D(22,1,2,3) 29.8889 estimate D2E/DX2 ! ! D11 D(22,1,2,4) 149.8889 estimate D2E/DX2 ! ! D12 D(22,1,2,16) -102.8461 estimate D2E/DX2 ! ! D13 D(3,2,18,19) -18.0591 estimate D2E/DX2 ! ! D14 D(3,2,18,20) 99.3161 estimate D2E/DX2 ! ! D15 D(3,2,18,21) -141.8909 estimate D2E/DX2 ! ! D16 D(4,2,18,19) 101.9409 estimate D2E/DX2 ! ! D17 D(4,2,18,20) -140.6839 estimate D2E/DX2 ! ! D18 D(4,2,18,21) -21.8909 estimate D2E/DX2 ! ! D19 D(16,2,18,19) -150.7941 estimate D2E/DX2 ! ! D20 D(16,2,18,20) -33.4189 estimate D2E/DX2 ! ! D21 D(16,2,18,21) 85.3741 estimate D2E/DX2 ! ! D22 D(2,1,5,6) 119.9926 estimate D2E/DX2 ! ! D23 D(2,1,5,7) -120.0074 estimate D2E/DX2 ! ! D24 D(2,1,5,15) 21.6345 estimate D2E/DX2 ! ! D25 D(8,1,5,6) 29.9926 estimate D2E/DX2 ! ! D26 D(8,1,5,7) 149.9926 estimate D2E/DX2 ! ! D27 D(8,1,5,15) -68.3655 estimate D2E/DX2 ! ! D28 D(18,1,5,6) -60.0074 estimate D2E/DX2 ! ! D29 D(18,1,5,7) 59.9926 estimate D2E/DX2 ! ! D30 D(18,1,5,15) -158.3655 estimate D2E/DX2 ! ! D31 D(22,1,5,6) -150.0074 estimate D2E/DX2 ! ! D32 D(22,1,5,7) -30.0074 estimate D2E/DX2 ! ! D33 D(22,1,5,15) 111.6345 estimate D2E/DX2 ! ! D34 D(6,5,11,12) -165.8453 estimate D2E/DX2 ! ! D35 D(6,5,11,13) -45.8453 estimate D2E/DX2 ! ! D36 D(6,5,11,14) 69.0709 estimate D2E/DX2 ! ! D37 D(7,5,11,12) -45.8453 estimate D2E/DX2 ! ! D38 D(7,5,11,13) 74.1547 estimate D2E/DX2 ! ! D39 D(7,5,11,14) -170.9291 estimate D2E/DX2 ! ! D40 D(15,5,11,12) 95.7966 estimate D2E/DX2 ! ! D41 D(15,5,11,13) -144.2034 estimate D2E/DX2 ! ! D42 D(15,5,11,14) -29.2873 estimate D2E/DX2 ! ! D43 D(2,1,8,9) 74.9959 estimate D2E/DX2 ! ! D44 D(2,1,8,10) -165.0041 estimate D2E/DX2 ! ! D45 D(2,1,8,17) -25.6001 estimate D2E/DX2 ! ! D46 D(5,1,8,9) 164.9959 estimate D2E/DX2 ! ! D47 D(5,1,8,10) -75.0041 estimate D2E/DX2 ! ! D48 D(5,1,8,17) 64.3999 estimate D2E/DX2 ! ! D49 D(11,1,8,9) -15.0041 estimate D2E/DX2 ! ! D50 D(11,1,8,10) 104.9959 estimate D2E/DX2 ! ! D51 D(11,1,8,17) -115.6001 estimate D2E/DX2 ! ! D52 D(18,1,8,9) -105.0041 estimate D2E/DX2 ! ! D53 D(18,1,8,10) 14.9959 estimate D2E/DX2 ! ! D54 D(18,1,8,17) 154.3999 estimate D2E/DX2 ! ! D55 D(2,1,11,12) 74.1621 estimate D2E/DX2 ! ! D56 D(2,1,11,13) -165.8379 estimate D2E/DX2 ! ! D57 D(2,1,11,14) -50.9217 estimate D2E/DX2 ! ! D58 D(8,1,11,12) 164.1621 estimate D2E/DX2 ! ! D59 D(8,1,11,13) -75.8379 estimate D2E/DX2 ! ! D60 D(8,1,11,14) 39.0783 estimate D2E/DX2 ! ! D61 D(18,1,11,12) -105.8379 estimate D2E/DX2 ! ! D62 D(18,1,11,13) 14.1621 estimate D2E/DX2 ! ! D63 D(18,1,11,14) 129.0783 estimate D2E/DX2 ! ! D64 D(22,1,11,12) -15.8379 estimate D2E/DX2 ! ! D65 D(22,1,11,13) 104.1621 estimate D2E/DX2 ! ! D66 D(22,1,11,14) -140.9217 estimate D2E/DX2 ! ! D67 D(5,1,18,19) -137.948 estimate D2E/DX2 ! ! D68 D(5,1,18,20) -20.5728 estimate D2E/DX2 ! ! D69 D(5,1,18,21) 98.2202 estimate D2E/DX2 ! ! D70 D(8,1,18,19) 132.052 estimate D2E/DX2 ! ! D71 D(8,1,18,20) -110.5728 estimate D2E/DX2 ! ! D72 D(8,1,18,21) 8.2202 estimate D2E/DX2 ! ! D73 D(11,1,18,19) 42.052 estimate D2E/DX2 ! ! D74 D(11,1,18,20) 159.4272 estimate D2E/DX2 ! ! D75 D(11,1,18,21) -81.7798 estimate D2E/DX2 ! ! D76 D(22,1,18,19) -47.948 estimate D2E/DX2 ! ! D77 D(22,1,18,20) 69.4272 estimate D2E/DX2 ! ! D78 D(22,1,18,21) -171.7798 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 144 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 0.000000 0.000000 0.000000 2 7 0 0.000000 0.000000 1.860000 3 1 0 0.942809 0.000000 2.193333 4 1 0 -0.471405 0.816496 2.193333 5 7 0 -0.926875 -1.612608 0.000000 6 1 0 -1.800931 -1.494699 -0.471299 7 1 0 -0.385137 -2.308451 -0.471510 8 7 0 -1.612608 0.926875 0.000000 9 1 0 -1.447803 1.882523 0.244083 10 1 0 -2.023171 0.881477 -0.910701 11 7 0 0.926875 1.612608 0.000000 12 1 0 1.879359 1.449620 0.257308 13 1 0 0.892989 2.016554 -0.914155 14 1 0 0.318666 2.100923 0.625804 15 1 0 -1.429865 -1.819894 0.839067 16 1 0 -0.669381 -0.724513 2.024347 17 1 0 -2.287864 0.907523 0.737330 18 7 0 0.000000 0.000000 -1.860000 19 1 0 0.894712 0.291730 -2.198207 20 1 0 -0.151767 -0.925162 -2.207912 21 1 0 -0.750420 0.588597 -2.160706 22 7 0 1.394260 -0.801375 0.000000 23 6 0 2.515802 -1.446001 0.000000 24 16 0 3.873861 -2.226569 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Co 0.000000 2 N 1.860000 0.000000 3 H 2.387384 1.000000 0.000000 4 H 2.387384 1.000000 1.632993 0.000000 5 N 1.860000 2.630437 3.302564 3.304347 0.000000 6 H 2.387384 3.303397 4.106397 3.769553 1.000000 7 H 2.387384 3.303516 3.767463 4.107813 1.000000 8 N 1.860000 2.630437 3.492844 2.474922 2.630437 9 H 2.387384 2.872492 3.613654 2.426797 3.542157 10 H 2.387384 3.542176 4.382815 3.470912 2.872577 11 N 1.860000 2.630437 2.722401 2.720237 3.720000 12 H 2.387383 2.863915 2.593592 3.110487 4.161538 13 H 2.387383 3.543988 3.704788 3.599749 4.161538 14 H 2.215188 2.457369 2.694546 2.175111 3.966524 15 H 2.461820 2.529591 3.282626 3.115002 1.000000 16 H 2.251882 1.000000 1.775565 1.562837 2.225533 17 H 2.569353 2.705237 3.657976 2.329754 2.957534 18 N 1.860000 3.720000 4.161538 4.161538 2.630437 19 H 2.391178 4.165893 4.401482 4.628961 3.431734 20 H 2.398715 4.174549 4.628712 4.744101 2.438903 21 H 2.361827 4.132269 4.708623 4.368918 3.089512 22 N 1.608155 2.458813 2.378386 3.302866 2.458813 23 C 2.901755 3.446706 3.062015 4.342006 3.446706 24 S 4.468155 4.839835 4.284785 5.740409 4.839835 6 7 8 9 10 6 H 0.000000 7 H 1.632993 0.000000 8 N 2.474188 3.492326 0.000000 9 H 3.470172 4.382419 1.000000 0.000000 10 H 2.426659 3.612712 1.000000 1.632993 0.000000 11 N 4.161538 4.161538 2.630437 2.402399 3.172806 12 H 4.769111 4.447721 3.540241 3.355233 4.113001 13 H 4.447721 4.531580 2.881162 2.615106 3.129281 14 H 4.315649 4.598045 2.345174 1.820391 3.054849 15 H 1.400179 1.745783 2.877875 3.749962 3.272782 16 H 2.846373 2.969673 2.777542 3.251448 3.609219 17 H 2.732866 3.927360 1.000000 1.378266 1.669355 18 N 2.721391 2.721247 2.630437 3.172883 2.402372 19 H 3.666065 3.373491 3.394433 3.739355 3.243380 20 H 2.461694 2.232273 3.230939 3.946527 2.906691 21 H 2.880588 3.373382 2.350840 2.818438 1.807813 22 N 3.303341 2.379044 3.468155 3.916657 3.916657 23 C 4.342658 3.062938 4.761755 5.181584 5.181584 24 S 5.741169 4.285800 6.328155 6.727876 6.727876 11 12 13 14 15 11 N 0.000000 12 H 1.000000 0.000000 13 H 1.000000 1.632993 0.000000 14 H 1.000000 1.730823 1.645733 0.000000 15 H 4.247390 4.688191 4.815368 4.298330 0.000000 16 H 3.479676 3.787527 4.311524 3.303823 1.784120 17 H 3.372735 4.229662 3.751689 2.868909 2.860999 18 N 2.630437 3.180627 2.399697 3.270267 3.555487 19 H 2.564735 2.887871 2.150305 3.402947 4.368941 20 H 3.532508 3.980248 3.379203 4.172342 3.423179 21 H 2.920713 3.674764 2.508734 3.345850 3.906547 22 N 2.458813 2.317005 3.004609 3.157826 3.117225 23 C 3.446706 2.975885 3.931729 4.218970 4.051187 24 S 4.839835 4.190300 5.265489 5.635444 5.385065 16 17 18 19 20 16 H 0.000000 17 H 2.634282 0.000000 18 N 4.007636 3.578273 0.000000 19 H 4.616178 4.373256 1.000000 0.000000 20 H 4.268513 4.073830 1.000000 1.605004 0.000000 21 H 4.386969 3.296067 1.000000 1.672123 1.628520 22 N 2.891799 4.125775 2.458813 2.505303 2.698221 23 C 3.842385 5.399809 3.446706 3.237246 3.501725 24 S 5.195690 6.952197 4.839835 4.477642 4.772234 21 22 23 24 21 H 0.000000 22 N 3.346688 0.000000 23 C 4.413213 1.293600 0.000000 24 S 5.829046 2.860000 1.566400 0.000000 Stoichiometry CH15CoN6S(2+,5) Framework group C1[X(CH15CoN6S)] Deg. of freedom 66 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 27 0 -0.751763 -0.000857 0.001385 2 7 0 -0.758100 -1.217867 -1.405188 3 1 0 0.058797 -1.792255 -1.352677 4 1 0 -1.574178 -1.792663 -1.344968 5 7 0 -0.754253 1.405728 -1.215624 6 1 0 -1.569645 1.967172 -1.074501 7 1 0 0.063338 1.965323 -1.079978 8 7 0 -2.611751 0.001406 0.007806 9 1 0 -2.944695 -0.846565 0.420230 10 1 0 -2.942306 0.782173 0.538029 11 7 0 -0.749274 -1.407442 1.218395 12 1 0 0.157307 -1.828981 1.238783 13 1 0 -0.976386 -1.061100 2.128596 14 1 0 -1.521889 -1.906934 0.826510 15 1 0 -1.090479 1.182581 -2.130587 16 1 0 -0.979255 -0.597858 -2.157969 17 1 0 -3.190531 -0.213179 -0.778939 18 7 0 -0.745427 1.216153 1.407958 19 1 0 -0.113010 0.908239 2.118758 20 1 0 -0.415974 2.107163 1.095610 21 1 0 -1.688132 1.310935 1.727838 22 7 0 0.856381 -0.002814 -0.004166 23 6 0 2.149972 -0.004388 -0.008631 24 16 0 3.716361 -0.006295 -0.014038 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9564137 0.6039628 0.6034376 Standard basis: LANL2MB (5D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 214 primitive gaussians, 68 cartesian basis functions 44 alpha electrons 40 beta electrons nuclear repulsion energy 713.6917483533 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6221 LenC2= 651 LenP2D= 5352. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.30D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 5-A. Initial guess = 0.0000 = 0.0000 = 2.0000 = 6.0000 S= 2.0000 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 and R2 ints in memory in canonical form, NReq=6641856. EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations SCF Done: E(UB3LYP) = -525.169216761 A.U. after 25 cycles Convg = 0.6558D-08 -V/T = 2.1509 = 0.0000 = 0.0000 = 2.0000 = 6.0142 S= 2.0028 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 6.0142, after 6.0001 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 5-A. Alpha occ. eigenvalues -- -14.52891 -14.50906 -14.50169 -14.50004 -14.49430 Alpha occ. eigenvalues -- -14.49330 -10.45591 -4.15387 -2.88562 -2.83428 Alpha occ. eigenvalues -- -2.82992 -1.25921 -1.22728 -1.21299 -1.20898 Alpha occ. eigenvalues -- -1.20209 -1.19529 -1.10228 -0.89070 -0.87332 Alpha occ. eigenvalues -- -0.86369 -0.84740 -0.83731 -0.82716 -0.81186 Alpha occ. eigenvalues -- -0.80362 -0.79112 -0.77860 -0.75520 -0.74748 Alpha occ. eigenvalues -- -0.73862 -0.71502 -0.70100 -0.69974 -0.67309 Alpha occ. eigenvalues -- -0.64511 -0.64259 -0.61262 -0.61000 -0.60657 Alpha occ. eigenvalues -- -0.52672 -0.52627 -0.43445 -0.42270 Alpha virt. eigenvalues -- -0.26340 -0.26240 -0.22247 -0.21286 -0.20935 Alpha virt. eigenvalues -- -0.13825 -0.08411 0.00007 0.02523 0.05243 Alpha virt. eigenvalues -- 0.06979 0.08758 0.09714 0.11107 0.12572 Alpha virt. eigenvalues -- 0.15248 0.15567 0.16723 0.19490 0.22670 Alpha virt. eigenvalues -- 0.24302 0.30295 0.38255 Beta occ. eigenvalues -- -14.52615 -14.50164 -14.49841 -14.49673 -14.49086 Beta occ. eigenvalues -- -14.48979 -10.45420 -4.01215 -2.71263 -2.69527 Beta occ. eigenvalues -- -2.69439 -1.25326 -1.21871 -1.20525 -1.20088 Beta occ. eigenvalues -- -1.18708 -1.18378 -1.08650 -0.88397 -0.86634 Beta occ. eigenvalues -- -0.84999 -0.83464 -0.82391 -0.81607 -0.80604 Beta occ. eigenvalues -- -0.79433 -0.78517 -0.77393 -0.74772 -0.70053 Beta occ. eigenvalues -- -0.68895 -0.66708 -0.66641 -0.65641 -0.65133 Beta occ. eigenvalues -- -0.58659 -0.58473 -0.55586 -0.53993 -0.53638 Beta virt. eigenvalues -- -0.41406 -0.41005 -0.24796 -0.24290 -0.24025 Beta virt. eigenvalues -- -0.21842 -0.21639 -0.20079 -0.19714 -0.12920 Beta virt. eigenvalues -- -0.06858 0.00455 0.02899 0.05807 0.07312 Beta virt. eigenvalues -- 0.09174 0.10082 0.11448 0.13011 0.15606 Beta virt. eigenvalues -- 0.15926 0.17068 0.19857 0.22959 0.24532 Beta virt. eigenvalues -- 0.31656 0.39831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Co 16.229587 -0.010733 -0.028367 -0.023986 0.004254 -0.027228 2 N -0.010733 6.523018 0.362192 0.345504 -0.011045 0.000484 3 H -0.028367 0.362192 0.449114 -0.024809 0.000229 0.000004 4 H -0.023986 0.345504 -0.024809 0.516115 0.000319 -0.000015 5 N 0.004254 -0.011045 0.000229 0.000319 6.550207 0.332821 6 H -0.027228 0.000484 0.000004 -0.000015 0.332821 0.529363 7 H -0.030577 0.000297 -0.000018 0.000003 0.357235 -0.022797 8 N 0.034879 -0.009215 0.000279 -0.002507 -0.009900 -0.002179 9 H -0.033483 -0.000440 0.000016 0.000147 0.000381 0.000095 10 H -0.034143 0.000316 -0.000009 0.000096 -0.000599 0.000081 11 N -0.014009 -0.008224 -0.000399 -0.001369 -0.000544 0.000011 12 H -0.027453 -0.000556 0.000096 0.000186 0.000013 0.000002 13 H -0.027357 0.000271 0.000030 0.000037 0.000012 -0.000008 14 H -0.034605 -0.002513 0.000286 0.000191 0.000022 0.000000 15 H -0.029930 -0.003622 0.000097 0.000142 0.342361 -0.038794 16 H -0.038598 0.361246 -0.016957 -0.030357 -0.004397 -0.000021 17 H -0.024135 -0.000941 0.000045 0.000591 -0.000597 0.000274 18 N -0.000189 -0.000541 0.000012 0.000014 -0.008297 -0.001475 19 H -0.031484 0.000007 -0.000006 -0.000001 0.000298 0.000055 20 H -0.029124 0.000015 0.000000 0.000002 -0.002190 0.000336 21 H -0.029204 0.000016 0.000001 -0.000007 -0.000027 0.000038 22 N 0.131145 -0.011688 -0.004610 0.000578 -0.012894 0.000589 23 C -0.037461 -0.000159 0.000311 0.000001 -0.000152 0.000003 24 S -0.011643 -0.000004 0.000073 -0.000001 -0.000003 -0.000001 7 8 9 10 11 12 1 Co -0.030577 0.034879 -0.033483 -0.034143 -0.014009 -0.027453 2 N 0.000297 -0.009215 -0.000440 0.000316 -0.008224 -0.000556 3 H -0.000018 0.000279 0.000016 -0.000009 -0.000399 0.000096 4 H 0.000003 -0.002507 0.000147 0.000096 -0.001369 0.000186 5 N 0.357235 -0.009900 0.000381 -0.000599 -0.000544 0.000013 6 H -0.022797 -0.002179 0.000095 0.000081 0.000011 0.000002 7 H 0.456419 0.000288 -0.000011 0.000031 0.000010 -0.000003 8 N 0.000288 6.558518 0.332032 0.349702 -0.009124 0.000308 9 H -0.000011 0.332032 0.527834 -0.021935 -0.004645 0.000137 10 H 0.000031 0.349702 -0.021935 0.479867 0.000191 -0.000004 11 N 0.000010 -0.009124 -0.004645 0.000191 6.524076 0.361325 12 H -0.000003 0.000308 0.000137 -0.000004 0.361325 0.455190 13 H -0.000002 -0.000300 0.000238 -0.000009 0.354550 -0.024768 14 H 0.000003 -0.004444 0.001783 0.000249 0.359501 -0.019381 15 H -0.017552 -0.000150 0.000004 0.000160 0.000013 -0.000002 16 H 0.000155 -0.000738 0.000206 0.000015 0.000280 0.000020 17 H 0.000021 0.333556 -0.037265 -0.019919 0.000463 -0.000013 18 N -0.000872 -0.009465 0.000046 -0.003984 -0.009571 0.000202 19 H 0.000040 0.000299 -0.000023 0.000133 -0.002010 0.000122 20 H 0.000497 0.000218 0.000022 0.000211 0.000329 -0.000006 21 H 0.000117 -0.004605 0.000249 0.002049 -0.000458 0.000052 22 N -0.004293 -0.001173 0.000046 0.000053 -0.013535 -0.004576 23 C 0.000303 0.000005 -0.000001 -0.000001 -0.000233 0.000407 24 S 0.000075 0.000000 0.000000 0.000000 -0.000003 0.000083 13 14 15 16 17 18 1 Co -0.027357 -0.034605 -0.029930 -0.038598 -0.024135 -0.000189 2 N 0.000271 -0.002513 -0.003622 0.361246 -0.000941 -0.000541 3 H 0.000030 0.000286 0.000097 -0.016957 0.000045 0.000012 4 H 0.000037 0.000191 0.000142 -0.030357 0.000591 0.000014 5 N 0.000012 0.000022 0.342361 -0.004397 -0.000597 -0.008297 6 H -0.000008 0.000000 -0.038794 -0.000021 0.000274 -0.001475 7 H -0.000002 0.000003 -0.017552 0.000155 0.000021 -0.000872 8 N -0.000300 -0.004444 -0.000150 -0.000738 0.333556 -0.009465 9 H 0.000238 0.001783 0.000004 0.000206 -0.037265 0.000046 10 H -0.000009 0.000249 0.000160 0.000015 -0.019919 -0.003984 11 N 0.354550 0.359501 0.000013 0.000280 0.000463 -0.009571 12 H -0.024768 -0.019381 -0.000002 0.000020 -0.000013 0.000202 13 H 0.488778 -0.025540 0.000002 -0.000008 0.000038 -0.002622 14 H -0.025540 0.499407 -0.000009 0.000094 0.000117 0.000210 15 H 0.000002 -0.000009 0.508155 0.002592 0.000125 0.000347 16 H -0.000008 0.000094 0.002592 0.489005 0.000206 0.000018 17 H 0.000038 0.000117 0.000125 0.000206 0.495670 0.000349 18 N -0.002622 0.000210 0.000347 0.000018 0.000349 6.526181 19 H 0.000726 0.000089 -0.000008 0.000003 -0.000006 0.355936 20 H 0.000075 -0.000004 0.000071 -0.000012 -0.000017 0.351983 21 H 0.000204 0.000029 0.000003 0.000001 0.000148 0.349462 22 N -0.000001 0.000429 -0.000019 -0.000696 0.000024 -0.011913 23 C 0.000017 0.000012 0.000001 0.000026 0.000000 -0.000107 24 S 0.000001 -0.000001 0.000001 0.000003 0.000000 -0.000006 19 20 21 22 23 24 1 Co -0.031484 -0.029124 -0.029204 0.131145 -0.037461 -0.011643 2 N 0.000007 0.000015 0.000016 -0.011688 -0.000159 -0.000004 3 H -0.000006 0.000000 0.000001 -0.004610 0.000311 0.000073 4 H -0.000001 0.000002 -0.000007 0.000578 0.000001 -0.000001 5 N 0.000298 -0.002190 -0.000027 -0.012894 -0.000152 -0.000003 6 H 0.000055 0.000336 0.000038 0.000589 0.000003 -0.000001 7 H 0.000040 0.000497 0.000117 -0.004293 0.000303 0.000075 8 N 0.000299 0.000218 -0.004605 -0.001173 0.000005 0.000000 9 H -0.000023 0.000022 0.000249 0.000046 -0.000001 0.000000 10 H 0.000133 0.000211 0.002049 0.000053 -0.000001 0.000000 11 N -0.002010 0.000329 -0.000458 -0.013535 -0.000233 -0.000003 12 H 0.000122 -0.000006 0.000052 -0.004576 0.000407 0.000083 13 H 0.000726 0.000075 0.000204 -0.000001 0.000017 0.000001 14 H 0.000089 -0.000004 0.000029 0.000429 0.000012 -0.000001 15 H -0.000008 0.000071 0.000003 -0.000019 0.000001 0.000001 16 H 0.000003 -0.000012 0.000001 -0.000696 0.000026 0.000003 17 H -0.000006 -0.000017 0.000148 0.000024 0.000000 0.000000 18 N 0.355936 0.351983 0.349462 -0.011913 -0.000107 -0.000006 19 H 0.475937 -0.025543 -0.022001 -0.002915 0.000159 0.000043 20 H -0.025543 0.487563 -0.024787 -0.001589 0.000055 0.000018 21 H -0.022001 -0.024787 0.502418 0.000592 0.000002 -0.000001 22 N -0.002915 -0.001589 0.000592 6.683489 0.534123 -0.024417 23 C 0.000159 0.000055 0.000002 0.534123 4.922777 0.487374 24 S 0.000043 0.000018 -0.000001 -0.024417 0.487374 5.422000 Mulliken atomic charges: 1 1 Co 1.123843 2 N -0.533682 3 H 0.262389 4 H 0.219126 5 N -0.537509 6 H 0.228360 7 H 0.260629 8 N -0.556283 9 H 0.234568 10 H 0.247451 11 N -0.536625 12 H 0.258618 13 H 0.235637 14 H 0.224073 15 H 0.236012 16 H 0.237913 17 H 0.251268 18 N -0.535718 19 H 0.250150 20 H 0.241876 21 H 0.225710 22 N -0.256751 23 C 0.092538 24 S 0.126408 Sum of Mulliken atomic charges = 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Co 1.123843 2 N 0.185747 5 N 0.187492 8 N 0.177003 11 N 0.181703 18 N 0.182018 22 N -0.256751 23 C 0.092538 24 S 0.126408 Sum of Mulliken charges with hydrogens summed into heavy atoms = 2.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 Co 3.010050 -0.092571 0.002962 0.000451 -0.090465 0.000212 2 N -0.092571 0.286130 -0.005182 -0.002926 -0.003457 -0.000001 3 H 0.002962 -0.005182 -0.001869 0.000226 0.000052 0.000001 4 H 0.000451 -0.002926 0.000226 -0.004085 0.000015 -0.000002 5 N -0.090465 -0.003457 0.000052 0.000015 0.266641 -0.002774 6 H 0.000212 -0.000001 0.000001 -0.000002 -0.002774 -0.004345 7 H 0.003099 0.000067 -0.000004 0.000000 -0.006084 0.000260 8 N -0.095874 -0.004997 0.000006 0.000930 -0.004904 0.000852 9 H -0.001611 0.000124 -0.000002 0.000000 -0.000023 -0.000021 10 H 0.000372 0.000001 0.000002 -0.000021 0.000225 -0.000007 11 N -0.092430 -0.003810 0.000216 0.000121 0.000531 -0.000023 12 H 0.002667 0.000166 -0.000028 -0.000019 -0.000007 0.000001 13 H 0.002160 0.000023 0.000001 -0.000002 -0.000017 0.000001 14 H -0.000491 -0.000025 -0.000033 0.000102 -0.000017 0.000000 15 H 0.003084 0.000447 -0.000015 0.000003 -0.005521 0.001246 16 H 0.002225 -0.002091 0.000169 0.000419 0.000514 0.000015 17 H 0.002642 0.000722 -0.000013 -0.000163 0.000457 -0.000068 18 N -0.089797 0.000526 -0.000007 -0.000025 -0.003668 0.000124 19 H 0.003200 -0.000011 0.000000 0.000001 0.000046 -0.000003 20 H 0.003058 -0.000011 0.000000 0.000000 0.000435 -0.000049 21 H -0.000358 -0.000028 0.000001 0.000002 0.000019 0.000018 22 N -0.187671 -0.009573 0.001891 0.000012 -0.009206 0.000002 23 C 0.004916 0.000464 0.000097 -0.000012 0.000477 -0.000012 24 S -0.002631 -0.000019 -0.000076 0.000002 -0.000022 0.000002 7 8 9 10 11 12 1 Co 0.003099 -0.095874 -0.001611 0.000372 -0.092430 0.002667 2 N 0.000067 -0.004997 0.000124 0.000001 -0.003810 0.000166 3 H -0.000004 0.000006 -0.000002 0.000002 0.000216 -0.000028 4 H 0.000000 0.000930 0.000000 -0.000021 0.000121 -0.000019 5 N -0.006084 -0.004904 -0.000023 0.000225 0.000531 -0.000007 6 H 0.000260 0.000852 -0.000021 -0.000007 -0.000023 0.000001 7 H 0.000184 0.000020 0.000003 -0.000007 -0.000014 -0.000001 8 N 0.000020 0.227472 -0.001032 -0.002986 -0.004055 0.000005 9 H 0.000003 -0.001032 0.003195 -0.000032 0.000839 -0.000040 10 H -0.000007 -0.002986 -0.000032 0.002305 0.000062 0.000001 11 N -0.000014 -0.004055 0.000839 0.000062 0.282032 -0.005115 12 H -0.000001 0.000005 -0.000040 0.000001 -0.005115 -0.001028 13 H 0.000001 0.000165 -0.000011 -0.000001 -0.003536 0.000389 14 H 0.000001 0.000544 0.000277 -0.000032 -0.000395 -0.000156 15 H 0.000643 0.000272 0.000000 -0.000017 -0.000019 0.000000 16 H -0.000023 -0.000027 -0.000010 0.000003 0.000018 0.000001 17 H -0.000008 -0.006671 -0.000056 0.000396 0.000066 0.000002 18 N 0.000299 -0.004268 0.000039 0.001005 -0.004184 0.000064 19 H -0.000006 0.000020 0.000001 -0.000029 0.000429 -0.000021 20 H -0.000140 0.000036 -0.000001 -0.000038 0.000034 0.000000 21 H -0.000005 0.000939 -0.000024 -0.000006 0.000078 -0.000002 22 N 0.002037 0.000904 -0.000031 -0.000040 -0.009310 0.002171 23 C 0.000055 -0.000014 0.000000 0.000001 0.000470 0.000153 24 S -0.000069 0.000001 0.000000 0.000000 -0.000020 -0.000101 13 14 15 16 17 18 1 Co 0.002160 -0.000491 0.003084 0.002225 0.002642 -0.089797 2 N 0.000023 -0.000025 0.000447 -0.002091 0.000722 0.000526 3 H 0.000001 -0.000033 -0.000015 0.000169 -0.000013 -0.000007 4 H -0.000002 0.000102 0.000003 0.000419 -0.000163 -0.000025 5 N -0.000017 -0.000017 -0.005521 0.000514 0.000457 -0.003668 6 H 0.000001 0.000000 0.001246 0.000015 -0.000068 0.000124 7 H 0.000001 0.000001 0.000643 -0.000023 -0.000008 0.000299 8 N 0.000165 0.000544 0.000272 -0.000027 -0.006671 -0.004268 9 H -0.000011 0.000277 0.000000 -0.000010 -0.000056 0.000039 10 H -0.000001 -0.000032 -0.000017 0.000003 0.000396 0.001005 11 N -0.003536 -0.000395 -0.000019 0.000018 0.000066 -0.004184 12 H 0.000389 -0.000156 0.000000 0.000001 0.000002 0.000064 13 H -0.005600 0.000343 0.000000 0.000000 -0.000007 0.000478 14 H 0.000343 -0.006414 0.000001 -0.000002 -0.000045 -0.000031 15 H 0.000000 0.000001 -0.003589 -0.000254 -0.000055 0.000042 16 H 0.000000 -0.000002 -0.000254 -0.007447 0.000007 -0.000007 17 H -0.000007 -0.000045 -0.000055 0.000007 0.008350 0.000041 18 N 0.000478 -0.000031 0.000042 -0.000007 0.000041 0.266686 19 H -0.000178 0.000004 -0.000001 0.000000 0.000001 -0.004982 20 H -0.000005 0.000000 -0.000003 0.000001 0.000001 -0.004243 21 H 0.000007 0.000000 -0.000002 0.000000 -0.000039 -0.001952 22 N 0.000061 -0.000064 0.000153 -0.000019 -0.000038 -0.008930 23 C -0.000019 -0.000011 -0.000016 -0.000001 0.000001 0.000430 24 S 0.000003 0.000002 0.000001 0.000000 0.000000 -0.000018 19 20 21 22 23 24 1 Co 0.003200 0.003058 -0.000358 -0.187671 0.004916 -0.002631 2 N -0.000011 -0.000011 -0.000028 -0.009573 0.000464 -0.000019 3 H 0.000000 0.000000 0.000001 0.001891 0.000097 -0.000076 4 H 0.000001 0.000000 0.000002 0.000012 -0.000012 0.000002 5 N 0.000046 0.000435 0.000019 -0.009206 0.000477 -0.000022 6 H -0.000003 -0.000049 0.000018 0.000002 -0.000012 0.000002 7 H -0.000006 -0.000140 -0.000005 0.002037 0.000055 -0.000069 8 N 0.000020 0.000036 0.000939 0.000904 -0.000014 0.000001 9 H 0.000001 -0.000001 -0.000024 -0.000031 0.000000 0.000000 10 H -0.000029 -0.000038 -0.000006 -0.000040 0.000001 0.000000 11 N 0.000429 0.000034 0.000078 -0.009310 0.000470 -0.000020 12 H -0.000021 0.000000 -0.000002 0.002171 0.000153 -0.000101 13 H -0.000178 -0.000005 0.000007 0.000061 -0.000019 0.000003 14 H 0.000004 0.000000 0.000000 -0.000064 -0.000011 0.000002 15 H -0.000001 -0.000003 -0.000002 0.000153 -0.000016 0.000001 16 H 0.000000 0.000001 0.000000 -0.000019 -0.000001 0.000000 17 H 0.000001 0.000001 -0.000039 -0.000038 0.000001 0.000000 18 N -0.004982 -0.004243 -0.001952 -0.008930 0.000430 -0.000018 19 H -0.003218 0.000735 0.000246 0.001008 0.000020 -0.000028 20 H 0.000735 -0.004775 0.000382 0.000431 -0.000008 -0.000006 21 H 0.000246 0.000382 -0.004024 -0.000006 -0.000010 0.000001 22 N 0.001008 0.000431 -0.000006 0.590415 0.003320 -0.003108 23 C 0.000020 -0.000008 -0.000010 0.003320 0.119539 -0.082535 24 S -0.000028 -0.000006 0.000001 -0.003108 -0.082535 0.593010 Mulliken atomic spin densities: 1 1 Co 2.387199 2 N 0.163967 3 H -0.001608 4 H -0.004972 5 N 0.143248 6 H -0.004573 7 H 0.000310 8 N 0.107340 9 H 0.001585 10 H 0.001155 11 N 0.161988 12 H -0.000900 13 H -0.005744 14 H -0.006442 15 H -0.003598 16 H -0.006509 17 H 0.005523 18 N 0.147624 19 H -0.002766 20 H -0.004166 21 H -0.004762 22 N 0.374409 23 C 0.047304 24 S 0.504390 Sum of Mulliken atomic spin densities = 4.00000 Electronic spatial extent (au): = 1484.5854 Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.8926 Y= 0.3268 Z= 0.2294 Tot= 9.9007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -30.8837 YY= -43.8818 ZZ= -45.1804 XY= 0.2342 XZ= 1.2965 YZ= 0.0351 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0983 YY= -3.8999 ZZ= -5.1984 XY= 0.2342 XZ= 1.2965 YZ= 0.0351 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -108.2647 YYY= 4.9289 ZZZ= 1.5516 XYY= -32.7075 XXY= -3.7811 XXZ= -1.6443 XZZ= -34.9382 YZZ= 3.5554 YYZ= -1.7846 XYZ= -0.7823 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1397.5325 YYYY= -295.7845 ZZZZ= -290.0720 XXXY= 12.0477 XXXZ= 2.9104 YYYX= -2.0084 YYYZ= -0.7253 ZZZX= 10.9401 ZZZY= -2.7351 XXYY= -302.0636 XXZZ= -306.6967 YYZZ= -91.0952 XXYZ= 4.4169 YYXZ= 1.9244 ZZXY= -5.8984 N-N= 7.136917483533D+02 E-N=-3.867676771321D+03 KE= 6.718075929428D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Co(59) 0.00003 0.00823 0.00294 0.00275 2 N(14) 0.12674 10.23767 3.65305 3.41492 3 H(1) -0.00073 -0.81224 -0.28983 -0.27093 4 H(1) -0.00160 -1.78579 -0.63721 -0.59568 5 N(14) 0.14854 11.99810 4.28122 4.00214 6 H(1) -0.00162 -1.81365 -0.64716 -0.60497 7 H(1) 0.00013 0.14533 0.05186 0.04848 8 N(14) 0.14455 11.67646 4.16645 3.89485 9 H(1) 0.00153 1.70660 0.60896 0.56926 10 H(1) 0.00113 1.25963 0.44947 0.42017 11 N(14) 0.11973 9.67152 3.45104 3.22607 12 H(1) -0.00043 -0.47551 -0.16967 -0.15861 13 H(1) -0.00222 -2.48014 -0.88497 -0.82729 14 H(1) -0.00245 -2.74072 -0.97796 -0.91420 15 H(1) -0.00136 -1.52224 -0.54317 -0.50776 16 H(1) -0.00283 -3.15777 -1.12677 -1.05332 17 H(1) 0.00339 3.78851 1.35183 1.26371 18 N(14) 0.13107 10.58711 3.77774 3.53148 19 H(1) -0.00120 -1.33714 -0.47712 -0.44602 20 H(1) -0.00179 -1.99755 -0.71277 -0.66631 21 H(1) -0.00151 -1.68317 -0.60060 -0.56144 22 N(14) 0.32441 26.20471 9.35049 8.74095 23 C(13) 0.07742 21.75899 7.76415 7.25802 24 S(33) -0.00002 -0.00189 -0.00068 -0.00063 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 1.879193 -0.840868 -1.038325 2 Atom -0.191086 0.009302 0.181784 3 Atom -0.009557 0.020643 -0.011086 4 Atom -0.007202 0.018925 -0.011723 5 Atom -0.164289 0.138367 0.025922 6 Atom -0.009782 0.032063 -0.022281 7 Atom -0.011255 0.033524 -0.022269 8 Atom 0.267678 -0.137764 -0.129914 9 Atom 0.045815 -0.012791 -0.033024 10 Atom 0.044849 -0.016475 -0.028375 11 Atom -0.187701 0.168213 0.019488 12 Atom -0.001883 0.021017 -0.019134 13 Atom -0.040721 -0.017575 0.058296 14 Atom -0.014398 0.043607 -0.029209 15 Atom -0.033235 -0.015147 0.048382 16 Atom -0.045254 -0.026932 0.072186 17 Atom 0.045719 -0.032630 -0.013089 18 Atom -0.172028 0.042559 0.129469 19 Atom -0.023045 -0.024942 0.047987 20 Atom -0.036510 0.053973 -0.017463 21 Atom 0.001760 -0.013359 0.011598 22 Atom -0.064402 -0.007030 0.071433 23 Atom 0.078940 -0.035296 -0.043644 24 Atom -0.054279 0.020892 0.033387 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.021274 -0.003572 -0.080210 2 Atom 0.008219 0.006662 0.278855 3 Atom -0.035403 -0.012221 0.043753 4 Atom 0.041154 0.015760 0.040884 5 Atom -0.004113 -0.000941 -0.245609 6 Atom -0.040320 0.010562 -0.034518 7 Atom 0.033792 -0.007349 -0.036539 8 Atom -0.004177 -0.047081 -0.002409 9 Atom 0.036706 -0.018874 -0.014338 10 Atom -0.032912 -0.023339 0.016716 11 Atom 0.039920 -0.028584 -0.280945 12 Atom -0.034658 0.014362 -0.043130 13 Atom 0.002156 -0.017837 -0.027287 14 Atom 0.048830 -0.004060 -0.032043 15 Atom -0.003599 0.020804 -0.030992 16 Atom -0.001574 0.018540 0.013408 17 Atom 0.008539 0.030406 0.006068 18 Atom -0.010980 -0.014571 0.263688 19 Atom 0.000504 0.030835 0.027919 20 Atom 0.016822 0.000477 0.030532 21 Atom -0.023218 -0.036639 0.042347 22 Atom 0.001183 0.007264 0.026841 23 Atom -0.000964 0.000904 -0.003510 24 Atom 0.000046 -0.000108 0.004039 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -1.0668 -134.715 -48.070 -44.936 -0.0013 0.3347 0.9423 1 Co(59) Bbb -0.8126 -102.609 -36.614 -34.227 -0.0079 0.9423 -0.3347 Bcc 1.8794 237.325 84.683 79.163 1.0000 0.0079 -0.0014 Baa -0.1975 -7.616 -2.718 -2.541 -0.3934 0.7440 -0.5401 2 N(14) Bbb -0.1901 -7.333 -2.617 -2.446 0.9192 0.3070 -0.2466 Bcc 0.3876 14.949 5.334 4.987 0.0177 0.5935 0.8046 Baa -0.0463 -24.703 -8.815 -8.240 -0.3982 -0.6401 0.6571 3 H(1) Bbb -0.0219 -11.685 -4.170 -3.898 0.8133 0.0849 0.5756 Bcc 0.0682 36.388 12.984 12.138 -0.4242 0.7636 0.4868 Baa -0.0459 -24.468 -8.731 -8.162 -0.4722 0.6651 -0.5786 4 H(1) Bbb -0.0251 -13.410 -4.785 -4.473 0.7365 -0.0630 -0.6735 Bcc 0.0710 37.878 13.516 12.635 0.4844 0.7441 0.4601 Baa -0.1714 -6.609 -2.358 -2.205 0.4235 0.5663 0.7071 5 N(14) Bbb -0.1628 -6.277 -2.240 -2.094 0.9059 -0.2602 -0.3342 Bcc 0.3341 12.886 4.598 4.298 -0.0053 0.7820 -0.6232 Baa -0.0433 -23.109 -8.246 -7.708 0.4565 0.5606 0.6909 6 H(1) Bbb -0.0266 -14.211 -5.071 -4.740 0.7623 0.1539 -0.6286 Bcc 0.0699 37.320 13.317 12.449 -0.4588 0.8136 -0.3571 Baa -0.0437 -23.343 -8.329 -7.786 -0.3727 0.5248 0.7652 7 H(1) Bbb -0.0225 -12.002 -4.283 -4.004 0.8373 -0.1652 0.5211 Bcc 0.0662 35.345 12.612 11.790 0.3999 0.8350 -0.3779 Baa -0.1397 -5.389 -1.923 -1.797 0.0722 0.8316 0.5507 8 N(14) Bbb -0.1335 -5.148 -1.837 -1.717 0.0912 -0.5553 0.8266 Bcc 0.2732 10.537 3.760 3.515 0.9932 -0.0094 -0.1159 Baa -0.0405 -21.585 -7.702 -7.200 -0.0035 0.4638 0.8859 9 H(1) Bbb -0.0283 -15.118 -5.394 -5.043 -0.4863 0.7733 -0.4068 Bcc 0.0688 36.703 13.096 12.243 0.8738 0.4323 -0.2229 Baa -0.0402 -21.432 -7.647 -7.149 0.0025 -0.5742 0.8187 10 H(1) Bbb -0.0273 -14.543 -5.189 -4.851 0.4883 0.7152 0.5001 Bcc 0.0674 35.975 12.837 12.000 0.8727 -0.3985 -0.2821 Baa -0.1973 -7.609 -2.715 -2.538 -0.2972 0.6021 0.7411 11 N(14) Bbb -0.1913 -7.380 -2.633 -2.462 0.9510 0.1177 0.2858 Bcc 0.3886 14.989 5.349 5.000 0.0848 0.7897 -0.6076 Baa -0.0480 -25.591 -9.132 -8.536 0.1995 0.5896 0.7827 12 H(1) Bbb -0.0202 -10.753 -3.837 -3.587 0.8606 0.2765 -0.4277 Bcc 0.0681 36.344 12.969 12.123 -0.4685 0.7589 -0.4523 Baa -0.0442 -23.569 -8.410 -7.862 0.9704 0.1302 0.2036 13 H(1) Bbb -0.0257 -13.729 -4.899 -4.580 -0.1832 0.9458 0.2682 Bcc 0.0699 37.298 13.309 12.441 -0.1576 -0.2976 0.9416 Baa -0.0520 -27.726 -9.893 -9.248 -0.5997 0.5125 0.6146 14 H(1) Bbb -0.0277 -14.787 -5.276 -4.932 0.6597 -0.1182 0.7422 Bcc 0.0797 42.513 15.170 14.181 0.4530 0.8505 -0.2672 Baa -0.0392 -20.941 -7.472 -6.985 0.9142 -0.2615 -0.3095 15 H(1) Bbb -0.0261 -13.912 -4.964 -4.640 0.3493 0.8957 0.2752 Bcc 0.0653 34.853 12.436 11.626 0.2053 -0.3597 0.9102 Baa -0.0487 -26.008 -9.280 -8.675 0.9704 0.1733 -0.1680 16 H(1) Bbb -0.0279 -14.905 -5.318 -4.972 -0.1910 0.9769 -0.0955 Bcc 0.0767 40.913 14.599 13.647 0.1476 0.1247 0.9812 Baa -0.0344 -18.334 -6.542 -6.115 0.0035 0.9603 -0.2789 17 H(1) Bbb -0.0254 -13.544 -4.833 -4.518 -0.4059 0.2563 0.8772 Bcc 0.0597 31.878 11.375 10.633 0.9139 0.1101 0.3907 Baa -0.1814 -6.995 -2.496 -2.333 -0.1204 0.7542 -0.6455 18 N(14) Bbb -0.1725 -6.654 -2.374 -2.220 0.9921 0.1141 -0.0518 Bcc 0.3539 13.649 4.870 4.553 -0.0346 0.6466 0.7620 Baa -0.0426 -22.704 -8.102 -7.573 0.6426 0.6428 -0.4170 19 H(1) Bbb -0.0246 -13.101 -4.675 -4.370 -0.6997 0.7141 0.0226 Bcc 0.0671 35.805 12.776 11.943 0.3123 0.2773 0.9086 Baa -0.0412 -21.991 -7.847 -7.335 0.9098 -0.2636 0.3205 20 H(1) Bbb -0.0265 -14.126 -5.041 -4.712 -0.3863 -0.2556 0.8863 Bcc 0.0677 36.117 12.887 12.047 0.1517 0.9302 0.3344 Baa -0.0455 -24.254 -8.654 -8.090 -0.1268 0.7558 -0.6424 21 H(1) Bbb -0.0251 -13.367 -4.770 -4.459 0.8366 0.4295 0.3401 Bcc 0.0705 37.621 13.424 12.549 -0.5329 0.4943 0.6868 Baa -0.0648 -2.499 -0.892 -0.834 0.9985 0.0047 -0.0542 22 N(14) Bbb -0.0153 -0.591 -0.211 -0.197 -0.0205 0.9556 -0.2940 Bcc 0.0801 3.089 1.102 1.031 0.0504 0.2946 0.9543 Baa -0.0449 -6.029 -2.151 -2.011 -0.0042 0.3421 0.9397 23 C(13) Bbb -0.0340 -4.566 -1.629 -1.523 0.0108 0.9396 -0.3420 Bcc 0.0790 10.595 3.781 3.534 0.9999 -0.0087 0.0076 Baa -0.0543 -2.225 -0.794 -0.742 1.0000 -0.0007 0.0013 24 S(33) Bbb 0.0197 0.808 0.288 0.269 0.0010 0.9591 -0.2830 Bcc 0.0346 1.418 0.506 0.473 -0.0010 0.2830 0.9591 --------------------------------------------------------------------------------- 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6221 LenC2= 651 LenP2D= 5352. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 27 -0.022504143 0.002623605 -0.001285058 2 7 -0.027655530 0.032771002 0.015247420 3 1 0.027270668 -0.020193650 0.039390709 4 1 -0.010842863 0.038071006 0.034452549 5 7 -0.053782702 0.006390328 -0.001811337 6 1 -0.036089901 -0.002211837 -0.058518246 7 1 0.007312042 -0.054499277 -0.001819953 8 7 -0.014059648 0.021266243 0.028812343 9 1 0.017464794 0.065071738 -0.023251327 10 1 -0.043967835 0.011425726 -0.030786873 11 7 -0.002306560 0.020094728 -0.015942014 12 1 0.037901363 0.018498742 0.022026793 13 1 0.007513871 0.035734263 -0.031446765 14 1 0.010657145 0.048427067 0.030236991 15 1 0.008333157 -0.050236904 0.055788407 16 1 0.001819555 -0.042139523 0.041424353 17 1 -0.061201757 -0.038807063 0.024415493 18 7 -0.008725376 -0.003688919 -0.018825580 19 1 0.030582223 0.018407845 -0.032762382 20 1 -0.008705816 -0.036197942 -0.031113790 21 1 -0.021021511 0.025703351 -0.043677049 22 7 0.196433673 -0.115566216 -0.001044247 23 6 -0.165852735 0.094335197 0.000554442 24 16 0.131427885 -0.075279509 -0.000064879 ------------------------------------------------------------------- Cartesian Forces: Max 0.196433673 RMS 0.048794754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.188553635 RMS 0.036410213 Search for a local minimum. Step number 1 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01713 0.01715 0.03099 0.03099 0.03460 Eigenvalues --- 0.03460 0.03943 0.03943 0.03943 0.04048 Eigenvalues --- 0.04778 0.04851 0.04896 0.04918 0.05049 Eigenvalues --- 0.05443 0.05587 0.05950 0.07350 0.09024 Eigenvalues --- 0.09090 0.09208 0.09208 0.11839 0.11842 Eigenvalues --- 0.12366 0.12366 0.15976 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20353 0.20353 Eigenvalues --- 0.20353 0.20353 0.20353 0.45111 0.47688 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.47688 Eigenvalues --- 0.47688 0.47688 0.47688 0.47688 0.58306 Eigenvalues --- 0.69002 RFO step: Lambda=-3.16338797D-01 EMin= 1.71316024D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05237075 RMS(Int)= 0.00028991 Iteration 2 RMS(Cart)= 0.00026863 RMS(Int)= 0.00015185 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.51489 0.13051 0.00000 0.10385 0.10385 3.61875 R2 3.51489 0.12417 0.00000 0.09881 0.09881 3.61370 R3 3.51489 0.11761 0.00000 0.09358 0.09358 3.60848 R4 3.51489 0.13322 0.00000 0.10601 0.10601 3.62090 R5 3.51489 0.12638 0.00000 0.10056 0.10056 3.61545 R6 3.03897 0.18855 0.00000 0.10164 0.10164 3.14061 R7 1.88973 0.03883 0.00000 0.02025 0.02025 1.90998 R8 1.88973 0.04768 0.00000 0.02486 0.02486 1.91459 R9 1.88973 0.03613 0.00000 0.01884 0.01884 1.90857 R10 1.88973 0.05887 0.00000 0.03070 0.03070 1.92043 R11 1.88973 0.04275 0.00000 0.02229 0.02229 1.91202 R12 1.88973 0.05302 0.00000 0.02765 0.02765 1.91738 R13 1.88973 0.05939 0.00000 0.03097 0.03097 1.92070 R14 1.88973 0.04557 0.00000 0.02377 0.02377 1.91349 R15 1.88973 0.06008 0.00000 0.03133 0.03133 1.92106 R16 1.88973 0.03876 0.00000 0.02021 0.02021 1.90994 R17 1.88973 0.04292 0.00000 0.02238 0.02238 1.91211 R18 1.88973 0.03609 0.00000 0.01882 0.01882 1.90855 R19 1.88973 0.04382 0.00000 0.02285 0.02285 1.91258 R20 1.88973 0.04563 0.00000 0.02379 0.02379 1.91352 R21 1.88973 0.04404 0.00000 0.02297 0.02297 1.91269 R22 2.44455 -0.03934 0.00000 -0.01617 -0.01617 2.42838 R23 2.96007 0.15146 0.00000 0.06966 0.06966 3.02973 A1 1.57080 0.00734 0.00000 0.00669 0.00663 1.57743 A2 1.57080 -0.00419 0.00000 -0.00413 -0.00411 1.56669 A3 1.57080 -0.00385 0.00000 -0.00340 -0.00341 1.56738 A4 1.57080 0.00300 0.00000 0.00293 0.00292 1.57372 A5 1.57080 -0.00742 0.00000 -0.00735 -0.00734 1.56346 A6 1.57080 -0.00322 0.00000 -0.00275 -0.00275 1.56805 A7 1.57080 0.00344 0.00000 0.00332 0.00332 1.57411 A8 1.57080 -0.00114 0.00000 -0.00116 -0.00116 1.56964 A9 1.57080 -0.00070 0.00000 -0.00076 -0.00076 1.57003 A10 1.57080 -0.00027 0.00000 -0.00054 -0.00051 1.57029 A11 1.57080 0.00512 0.00000 0.00519 0.00519 1.57598 A12 1.57080 0.00188 0.00000 0.00196 0.00196 1.57276 A13 1.91063 0.02364 0.00000 0.02002 0.01971 1.93034 A14 1.91063 0.02243 0.00000 0.02000 0.01974 1.93037 A15 1.73589 0.04096 0.00000 0.03541 0.03494 1.77083 A16 1.91063 -0.02175 0.00000 -0.01863 -0.01881 1.89182 A17 2.18501 -0.03998 0.00000 -0.03611 -0.03654 2.14847 A18 1.79387 -0.01504 0.00000 -0.01156 -0.01212 1.78175 A19 1.91063 -0.00229 0.00000 -0.00103 -0.00104 1.90960 A20 1.91063 0.02511 0.00000 0.02065 0.02064 1.93127 A21 2.01569 0.01244 0.00000 0.01097 0.01094 2.02664 A22 1.91063 -0.01420 0.00000 -0.01291 -0.01290 1.89773 A23 1.55105 0.00948 0.00000 0.01101 0.01098 1.56202 A24 2.12219 -0.03535 0.00000 -0.03185 -0.03187 2.09032 A25 1.91063 -0.00214 0.00000 -0.00076 -0.00074 1.90989 A26 1.91063 0.02909 0.00000 0.02405 0.02406 1.93470 A27 2.18438 -0.01114 0.00000 -0.00942 -0.00940 2.17498 A28 1.91063 -0.01930 0.00000 -0.01763 -0.01763 1.89300 A29 1.52058 0.02113 0.00000 0.02093 0.02097 1.54155 A30 1.97509 -0.02284 0.00000 -0.02079 -0.02077 1.95432 A31 1.91063 0.02081 0.00000 0.01793 0.01753 1.92817 A32 1.91063 0.02344 0.00000 0.02064 0.02029 1.93092 A33 1.69137 0.05485 0.00000 0.04750 0.04678 1.73815 A34 1.91063 -0.02119 0.00000 -0.01814 -0.01832 1.89232 A35 2.09194 -0.03627 0.00000 -0.03229 -0.03304 2.05890 A36 1.93288 -0.02555 0.00000 -0.02164 -0.02243 1.91044 A37 1.91581 0.01526 0.00000 0.01311 0.01297 1.92877 A38 1.92614 0.01331 0.00000 0.01172 0.01157 1.93770 A39 1.87623 0.03514 0.00000 0.03050 0.03026 1.90649 A40 1.86295 -0.01439 0.00000 -0.01246 -0.01252 1.85044 A41 1.98013 -0.02707 0.00000 -0.02383 -0.02404 1.95609 A42 1.90291 -0.02224 0.00000 -0.01901 -0.01926 1.88365 A43 3.14159 -0.00065 0.00000 -0.00077 -0.00077 3.14082 A44 3.14159 -0.00015 0.00000 -0.00017 -0.00017 3.14142 A45 3.14159 0.00092 0.00000 0.00109 0.00109 3.14269 A46 3.14159 -0.00080 0.00000 -0.00095 -0.00095 3.14064 D1 2.09246 0.00145 0.00000 0.00107 0.00107 2.09353 D2 -2.09633 0.00303 0.00000 0.00276 0.00272 -2.09362 D3 -0.22421 0.01017 0.00000 0.01070 0.01077 -0.21344 D4 -2.61993 -0.00597 0.00000 -0.00628 -0.00629 -2.62623 D5 -0.52554 -0.00439 0.00000 -0.00459 -0.00465 -0.53019 D6 1.34659 0.00275 0.00000 0.00335 0.00340 1.34999 D7 -1.04914 -0.00711 0.00000 -0.00744 -0.00744 -1.05658 D8 1.04526 -0.00554 0.00000 -0.00575 -0.00579 1.03946 D9 2.91739 0.00161 0.00000 0.00219 0.00225 2.91964 D10 0.52166 -0.00199 0.00000 -0.00226 -0.00226 0.51940 D11 2.61605 -0.00042 0.00000 -0.00056 -0.00062 2.61544 D12 -1.79500 0.00673 0.00000 0.00737 0.00743 -1.78757 D13 -0.31519 -0.00364 0.00000 -0.00409 -0.00403 -0.31922 D14 1.73339 -0.00234 0.00000 -0.00269 -0.00263 1.73076 D15 -2.47646 -0.00074 0.00000 -0.00091 -0.00082 -2.47728 D16 1.77920 -0.00333 0.00000 -0.00359 -0.00365 1.77555 D17 -2.45540 -0.00203 0.00000 -0.00220 -0.00225 -2.45765 D18 -0.38207 -0.00043 0.00000 -0.00042 -0.00044 -0.38251 D19 -2.63185 0.00354 0.00000 0.00404 0.00400 -2.62786 D20 -0.58327 0.00484 0.00000 0.00544 0.00539 -0.57788 D21 1.49006 0.00644 0.00000 0.00722 0.00721 1.49727 D22 2.09427 0.00317 0.00000 0.00399 0.00399 2.09826 D23 -2.09452 -0.00025 0.00000 0.00019 0.00021 -2.09432 D24 0.37759 -0.01218 0.00000 -0.01323 -0.01326 0.36433 D25 0.52347 0.00735 0.00000 0.00812 0.00815 0.53162 D26 2.61786 0.00393 0.00000 0.00431 0.00437 2.62223 D27 -1.19320 -0.00800 0.00000 -0.00910 -0.00911 -1.20231 D28 -1.04733 0.00805 0.00000 0.00888 0.00889 -1.03843 D29 1.04707 0.00463 0.00000 0.00508 0.00511 1.05218 D30 -2.76400 -0.00730 0.00000 -0.00834 -0.00836 -2.77236 D31 -2.61812 0.00617 0.00000 0.00692 0.00694 -2.61118 D32 -0.52373 0.00275 0.00000 0.00311 0.00316 -0.52057 D33 1.94839 -0.00918 0.00000 -0.01030 -0.01032 1.93807 D34 -2.89455 0.00435 0.00000 0.00491 0.00499 -2.88955 D35 -0.80015 0.00663 0.00000 0.00748 0.00745 -0.79270 D36 1.20551 0.00813 0.00000 0.00918 0.00910 1.21461 D37 -0.80015 -0.00014 0.00000 0.00010 0.00014 -0.80001 D38 1.29424 0.00214 0.00000 0.00267 0.00260 1.29684 D39 -2.98328 0.00364 0.00000 0.00437 0.00424 -2.97904 D40 1.67197 -0.00858 0.00000 -0.00988 -0.00977 1.66220 D41 -2.51682 -0.00629 0.00000 -0.00732 -0.00731 -2.52413 D42 -0.51116 -0.00479 0.00000 -0.00561 -0.00566 -0.51682 D43 1.30892 0.00574 0.00000 0.00672 0.00672 1.31565 D44 -2.87987 -0.00139 0.00000 -0.00061 -0.00060 -2.88046 D45 -0.44681 -0.01498 0.00000 -0.01564 -0.01562 -0.46243 D46 2.87972 0.01308 0.00000 0.01341 0.01339 2.89311 D47 -1.30907 0.00595 0.00000 0.00608 0.00606 -1.30300 D48 1.12399 -0.00763 0.00000 -0.00895 -0.00896 1.11503 D49 -0.26187 0.00959 0.00000 0.01012 0.01013 -0.25174 D50 1.83252 0.00246 0.00000 0.00279 0.00281 1.83533 D51 -2.01760 -0.01112 0.00000 -0.01224 -0.01222 -2.02982 D52 -1.83267 0.00986 0.00000 0.01066 0.01064 -1.82203 D53 0.26173 0.00273 0.00000 0.00333 0.00332 0.26505 D54 2.69479 -0.01085 0.00000 -0.01170 -0.01171 2.68308 D55 1.29437 0.00122 0.00000 0.00102 0.00108 1.29545 D56 -2.89442 0.00237 0.00000 0.00242 0.00229 -2.89213 D57 -0.88875 0.00568 0.00000 0.00592 0.00599 -0.88277 D58 2.86517 -0.00296 0.00000 -0.00310 -0.00303 2.86214 D59 -1.32362 -0.00181 0.00000 -0.00171 -0.00182 -1.32544 D60 0.68204 0.00149 0.00000 0.00179 0.00188 0.68393 D61 -1.84722 -0.00366 0.00000 -0.00386 -0.00379 -1.85101 D62 0.24718 -0.00251 0.00000 -0.00247 -0.00258 0.24459 D63 2.25284 0.00079 0.00000 0.00103 0.00112 2.25396 D64 -0.27642 -0.00178 0.00000 -0.00190 -0.00183 -0.27826 D65 1.81797 -0.00063 0.00000 -0.00051 -0.00062 1.81735 D66 -2.45955 0.00267 0.00000 0.00299 0.00308 -2.45647 D67 -2.40765 -0.00501 0.00000 -0.00506 -0.00501 -2.41266 D68 -0.35906 -0.00543 0.00000 -0.00538 -0.00540 -0.36446 D69 1.71427 -0.00379 0.00000 -0.00351 -0.00351 1.71075 D70 2.30474 0.00241 0.00000 0.00229 0.00233 2.30707 D71 -1.92986 0.00199 0.00000 0.00197 0.00194 -1.92792 D72 0.14347 0.00363 0.00000 0.00384 0.00382 0.14729 D73 0.73395 0.00355 0.00000 0.00345 0.00349 0.73743 D74 2.78253 0.00313 0.00000 0.00313 0.00310 2.78563 D75 -1.42733 0.00477 0.00000 0.00499 0.00498 -1.42234 D76 -0.83685 -0.00156 0.00000 -0.00174 -0.00170 -0.83855 D77 1.21173 -0.00199 0.00000 -0.00206 -0.00208 1.20965 D78 -2.99812 -0.00035 0.00000 -0.00019 -0.00020 -2.99832 Item Value Threshold Converged? Maximum Force 0.188554 0.002500 NO RMS Force 0.036410 0.001667 NO Maximum Displacement 0.175935 0.010000 NO RMS Displacement 0.052392 0.006667 NO Predicted change in Energy=-1.184780D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 0.004413 -0.005075 -0.000594 2 7 0 0.002098 0.003373 1.914344 3 1 0 0.947751 0.001750 2.271117 4 1 0 -0.471088 0.827063 2.266648 5 7 0 -0.955854 -1.658763 -0.007142 6 1 0 -1.839476 -1.534308 -0.493434 7 1 0 -0.423840 -2.378514 -0.479004 8 7 0 -1.653890 0.941659 0.001070 9 1 0 -1.487088 1.915314 0.240282 10 1 0 -2.090152 0.906012 -0.912011 11 7 0 0.952475 1.660039 -0.000256 12 1 0 1.918482 1.516818 0.260180 13 1 0 0.928400 2.084243 -0.918569 14 1 0 0.365360 2.187784 0.629666 15 1 0 -1.464730 -1.883136 0.841493 16 1 0 -0.665248 -0.726996 2.117448 17 1 0 -2.338701 0.905636 0.751517 18 7 0 0.002345 -0.002385 -1.913807 19 1 0 0.903027 0.292494 -2.268984 20 1 0 -0.150155 -0.934749 -2.278202 21 1 0 -0.749420 0.588565 -2.245590 22 7 0 1.444375 -0.834862 -0.000054 23 6 0 2.557079 -1.477685 0.001284 24 16 0 3.945946 -2.278624 0.002711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Co 0.000000 2 N 1.914958 0.000000 3 H 2.459798 1.010717 0.000000 4 H 2.461491 1.013158 1.641422 0.000000 5 N 1.912286 2.715230 3.401688 3.403594 0.000000 6 H 2.445684 3.399008 4.215549 3.881573 1.016247 7 H 2.458757 3.403369 3.887169 4.220966 1.011797 8 N 1.909523 2.698758 3.578419 2.558319 2.692493 9 H 2.443459 2.945450 3.703304 2.514499 3.621803 10 H 2.459261 3.630503 4.492088 3.568119 2.946777 11 N 1.916097 2.704339 2.812309 2.803433 3.828343 12 H 2.459232 2.949457 2.698448 3.195578 4.291571 13 H 2.462048 3.635031 3.809364 3.699280 4.288497 14 H 2.310009 2.560080 2.795047 2.287120 4.116680 15 H 2.528756 2.619449 3.378859 3.219250 1.014633 16 H 2.335747 1.009972 1.776641 1.573232 2.338060 17 H 2.623976 2.765066 3.731885 2.406195 3.010644 18 N 1.913216 3.828155 4.290385 4.288161 2.701315 19 H 2.457977 4.288997 4.549621 4.769267 3.518348 20 H 2.464890 4.298918 4.772707 4.884940 2.516160 21 H 2.441451 4.267585 4.860596 4.527101 3.178640 22 N 1.661938 2.539236 2.470784 3.401313 2.537708 23 C 2.946980 3.518701 3.151319 4.428717 3.517607 24 S 4.550244 4.941234 4.397152 5.854989 4.940847 6 7 8 9 10 6 H 0.000000 7 H 1.648307 0.000000 8 N 2.531677 3.573100 0.000000 9 H 3.544349 4.481610 1.016390 0.000000 10 H 2.488616 3.708396 1.012577 1.646255 0.000000 11 N 4.271073 4.293408 2.703556 2.464649 3.264572 12 H 4.898933 4.605049 3.627642 3.428863 4.220931 13 H 4.575564 4.683799 2.969757 2.684409 3.240358 14 H 4.469522 4.764773 2.454656 1.912440 3.170055 15 H 1.429737 1.752873 2.953229 3.845800 3.353399 16 H 2.974436 3.086641 2.870693 3.343797 3.724874 17 H 2.784323 3.995812 1.016580 1.416353 1.681994 18 N 2.785058 2.808252 2.702052 3.245933 2.491450 19 H 3.743141 3.478346 3.480285 3.826566 3.343187 20 H 2.529559 2.323031 3.313187 4.031502 3.003076 21 H 2.960551 3.468485 2.447493 2.912726 1.917489 22 N 3.393571 2.470321 3.571453 4.026749 4.044155 23 C 4.424664 3.150881 4.856490 5.284397 5.302158 24 S 5.854167 4.397393 6.459752 6.867563 6.885718 11 12 13 14 15 11 N 0.000000 12 H 1.010696 0.000000 13 H 1.011844 1.640635 0.000000 14 H 1.009961 1.731734 1.650686 0.000000 15 H 4.370986 4.831536 4.956308 4.468389 0.000000 16 H 3.577658 3.893560 4.433980 3.430976 1.898392 17 H 3.459209 4.328806 3.853862 2.995113 2.923897 18 N 2.707042 3.271968 2.490401 3.376074 3.644340 19 H 2.649481 2.987772 2.243798 3.504765 4.473781 20 H 3.624604 4.090577 3.482269 4.297867 3.515685 21 H 3.014304 3.776008 2.610195 3.473807 4.018838 22 N 2.542930 2.413068 3.103398 3.270659 3.204680 23 C 3.524211 3.072764 4.023190 4.316730 4.128595 24 S 4.947115 4.310717 5.384140 5.758687 5.489571 16 17 18 19 20 16 H 0.000000 17 H 2.707712 0.000000 18 N 4.149910 3.661823 0.000000 19 H 4.768609 4.473049 1.012094 0.000000 20 H 4.430600 4.166047 1.012592 1.617221 0.000000 21 H 4.557838 3.407198 1.012153 1.678925 1.637275 22 N 2.990980 4.231532 2.536714 2.590759 2.782528 23 C 3.927478 5.496521 3.517207 3.320171 3.580496 24 S 5.304977 7.084986 4.940273 4.585913 4.877152 21 22 23 24 21 H 0.000000 22 N 3.446929 0.000000 23 C 4.500086 1.285042 0.000000 24 S 5.943240 2.888307 1.603265 0.000000 Stoichiometry CH15CoN6S(2+,5) Framework group C1[X(CH15CoN6S)] Deg. of freedom 66 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 27 0 -0.762865 -0.000210 0.001029 2 7 0 -0.774396 -1.318710 -1.387672 3 1 0 0.045181 -1.906994 -1.326316 4 1 0 -1.596197 -1.906700 -1.314188 5 7 0 -0.770863 1.395301 -1.306382 6 1 0 -1.597543 1.972526 -1.179223 7 1 0 0.050448 1.978459 -1.210944 8 7 0 -2.672374 0.006659 -0.000454 9 1 0 -3.013836 -0.831290 0.462465 10 1 0 -3.030251 0.814581 0.494013 11 7 0 -0.771124 -1.394209 1.315611 12 1 0 0.136954 -1.834648 1.369600 13 1 0 -1.000924 -1.022386 2.228172 14 1 0 -1.544919 -1.944863 0.972039 15 1 0 -1.102491 1.139620 -2.230573 16 1 0 -0.989353 -0.755113 -2.197730 17 1 0 -3.250140 -0.236146 -0.800871 18 7 0 -0.760689 1.311689 1.393620 19 1 0 -0.125935 1.041639 2.134223 20 1 0 -0.427067 2.204330 1.051231 21 1 0 -1.706056 1.441138 1.731227 22 7 0 0.899065 -0.002686 -0.003718 23 6 0 2.184095 -0.004211 -0.009021 24 16 0 3.787348 -0.006845 -0.014613 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8442737 0.5790822 0.5780803 Standard basis: LANL2MB (5D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 214 primitive gaussians, 68 cartesian basis functions 44 alpha electrons 40 beta electrons nuclear repulsion energy 695.8160206073 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6221 LenC2= 651 LenP2D= 5328. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Initial guess = 0.0000 = 0.0000 = 2.0000 = 6.0144 S= 2.0029 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.30D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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 and R2 ints in memory in canonical form, NReq=6641856. EnCoef did 5 forward-backward iterations SCF Done: E(UB3LYP) = -525.281817717 A.U. after 31 cycles Convg = 0.4270D-08 -V/T = 2.1534 = 0.0000 = 0.0000 = 2.0000 = 6.0148 S= 2.0030 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 6.0148, after 6.0001 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6221 LenC2= 651 LenP2D= 5328. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 27 -0.006644767 -0.002132031 0.001135749 2 7 -0.027048800 0.032074983 -0.001845536 3 1 0.018528301 -0.019054844 0.033237415 4 1 -0.005315751 0.028035973 0.025908940 5 7 -0.049708759 0.017036056 -0.000260269 6 1 -0.020668904 -0.002412353 -0.047385529 7 1 0.002171902 -0.043677292 0.001881649 8 7 -0.007300819 0.022572494 0.030386590 9 1 0.013796952 0.045815302 -0.023557866 10 1 -0.035227496 0.010030719 -0.020500991 11 7 -0.010046941 0.002934528 -0.017370521 12 1 0.028139826 0.017038667 0.018727726 13 1 0.006626816 0.027836865 -0.022084649 14 1 0.012145365 0.039357849 0.024169140 15 1 0.014069783 -0.042654172 0.041412733 16 1 0.006103727 -0.035190300 0.035343921 17 1 -0.044894584 -0.034738056 0.012301008 18 7 -0.007573741 -0.004176603 -0.005781091 19 1 0.020758897 0.014541629 -0.026140324 20 1 -0.006359791 -0.025439142 -0.024162142 21 1 -0.013255663 0.018805996 -0.035100470 22 7 0.147388104 -0.086534554 -0.000736446 23 6 -0.129270364 0.073724080 0.000349107 24 16 0.093586708 -0.053795792 0.000071854 ------------------------------------------------------------------- Cartesian Forces: Max 0.147388104 RMS 0.037471864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.130040267 RMS 0.026549142 Search for a local minimum. Step number 2 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.13D-01 DEPred=-1.18D-01 R= 9.50D-01 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1421D-01 Trust test= 9.50D-01 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10276950 RMS(Int)= 0.00175421 Iteration 2 RMS(Cart)= 0.00238845 RMS(Int)= 0.00078860 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00078860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00078860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61875 0.09268 0.20771 0.00000 0.20771 3.82646 R2 3.61370 0.08920 0.19761 0.00000 0.19761 3.81131 R3 3.60848 0.08560 0.18717 0.00000 0.18717 3.79564 R4 3.62090 0.09400 0.21201 0.00000 0.21201 3.83291 R5 3.61545 0.09120 0.20113 0.00000 0.20113 3.81658 R6 3.14061 0.13004 0.20327 0.00000 0.20327 3.34388 R7 1.90998 0.02910 0.04050 0.00000 0.04050 1.95048 R8 1.91459 0.03428 0.04973 0.00000 0.04973 1.96432 R9 1.90857 0.02853 0.03769 0.00000 0.03769 1.94626 R10 1.92043 0.04035 0.06140 0.00000 0.06140 1.98183 R11 1.91202 0.03134 0.04459 0.00000 0.04459 1.95660 R12 1.91738 0.03701 0.05531 0.00000 0.05531 1.97268 R13 1.92070 0.04061 0.06195 0.00000 0.06195 1.98264 R14 1.91349 0.03331 0.04753 0.00000 0.04753 1.96103 R15 1.92106 0.04055 0.06266 0.00000 0.06266 1.98372 R16 1.90994 0.02931 0.04043 0.00000 0.04043 1.95036 R17 1.91211 0.03155 0.04476 0.00000 0.04476 1.95687 R18 1.90855 0.02858 0.03765 0.00000 0.03765 1.94620 R19 1.91258 0.03189 0.04571 0.00000 0.04571 1.95829 R20 1.91352 0.03307 0.04759 0.00000 0.04759 1.96111 R21 1.91269 0.03233 0.04593 0.00000 0.04593 1.95862 R22 2.42838 -0.04087 -0.03234 0.00000 -0.03234 2.39603 R23 3.02973 0.10795 0.13933 0.00000 0.13933 3.16906 A1 1.57743 0.00442 0.01326 0.00000 0.01292 1.59035 A2 1.56669 -0.00284 -0.00822 0.00000 -0.00811 1.55858 A3 1.56738 -0.00228 -0.00682 0.00000 -0.00690 1.56049 A4 1.57372 0.00228 0.00585 0.00000 0.00584 1.57957 A5 1.56346 -0.00547 -0.01468 0.00000 -0.01460 1.54886 A6 1.56805 -0.00185 -0.00550 0.00000 -0.00553 1.56252 A7 1.57411 0.00270 0.00663 0.00000 0.00658 1.58070 A8 1.56964 -0.00115 -0.00232 0.00000 -0.00232 1.56732 A9 1.57003 -0.00119 -0.00153 0.00000 -0.00155 1.56848 A10 1.57029 -0.00036 -0.00102 0.00000 -0.00083 1.56945 A11 1.57598 0.00392 0.01037 0.00000 0.01036 1.58635 A12 1.57276 0.00178 0.00393 0.00000 0.00394 1.57670 A13 1.93034 0.01998 0.03942 0.00000 0.03782 1.96816 A14 1.93037 0.01587 0.03948 0.00000 0.03787 1.96824 A15 1.77083 0.03288 0.06988 0.00000 0.06731 1.83814 A16 1.89182 -0.01763 -0.03763 0.00000 -0.03852 1.85330 A17 2.14847 -0.03524 -0.07308 0.00000 -0.07504 2.07343 A18 1.78175 -0.01186 -0.02424 0.00000 -0.02724 1.75451 A19 1.90960 -0.00335 -0.00207 0.00000 -0.00212 1.90747 A20 1.93127 0.02273 0.04128 0.00000 0.04124 1.97251 A21 2.02664 0.00963 0.02189 0.00000 0.02172 2.04836 A22 1.89773 -0.01233 -0.02580 0.00000 -0.02569 1.87204 A23 1.56202 0.00986 0.02196 0.00000 0.02174 1.58376 A24 2.09032 -0.03094 -0.06375 0.00000 -0.06386 2.02647 A25 1.90989 -0.00259 -0.00148 0.00000 -0.00137 1.90852 A26 1.93470 0.02468 0.04812 0.00000 0.04823 1.98292 A27 2.17498 -0.00983 -0.01879 0.00000 -0.01862 2.15636 A28 1.89300 -0.01636 -0.03526 0.00000 -0.03526 1.85774 A29 1.54155 0.01949 0.04193 0.00000 0.04213 1.58368 A30 1.95432 -0.01929 -0.04155 0.00000 -0.04142 1.91290 A31 1.92817 0.01625 0.03507 0.00000 0.03299 1.96115 A32 1.93092 0.01760 0.04058 0.00000 0.03855 1.96947 A33 1.73815 0.04359 0.09355 0.00000 0.08962 1.82777 A34 1.89232 -0.01693 -0.03663 0.00000 -0.03732 1.85500 A35 2.05890 -0.03156 -0.06609 0.00000 -0.06960 1.98930 A36 1.91044 -0.02177 -0.04486 0.00000 -0.04887 1.86158 A37 1.92877 0.01252 0.02593 0.00000 0.02515 1.95392 A38 1.93770 0.01030 0.02313 0.00000 0.02228 1.95998 A39 1.90649 0.02793 0.06052 0.00000 0.05919 1.96568 A40 1.85044 -0.01167 -0.02504 0.00000 -0.02532 1.82511 A41 1.95609 -0.02281 -0.04807 0.00000 -0.04916 1.90693 A42 1.88365 -0.01818 -0.03852 0.00000 -0.03981 1.84384 A43 3.14082 -0.00046 -0.00154 0.00000 -0.00154 3.13928 A44 3.14142 -0.00006 -0.00035 0.00000 -0.00035 3.14107 A45 3.14269 0.00099 0.00218 0.00000 0.00218 3.14487 A46 3.14064 -0.00079 -0.00190 0.00000 -0.00190 3.13874 D1 2.09353 0.00050 0.00215 0.00000 0.00214 2.09567 D2 -2.09362 0.00182 0.00544 0.00000 0.00519 -2.08843 D3 -0.21344 0.00893 0.02153 0.00000 0.02196 -0.19148 D4 -2.62623 -0.00501 -0.01259 0.00000 -0.01268 -2.63890 D5 -0.53019 -0.00369 -0.00930 0.00000 -0.00963 -0.53982 D6 1.34999 0.00343 0.00680 0.00000 0.00714 1.35713 D7 -1.05658 -0.00614 -0.01488 0.00000 -0.01488 -1.07146 D8 1.03946 -0.00482 -0.01159 0.00000 -0.01184 1.02763 D9 2.91964 0.00229 0.00451 0.00000 0.00494 2.92457 D10 0.51940 -0.00223 -0.00453 0.00000 -0.00460 0.51480 D11 2.61544 -0.00092 -0.00124 0.00000 -0.00155 2.61388 D12 -1.78757 0.00620 0.01486 0.00000 0.01522 -1.77235 D13 -0.31922 -0.00358 -0.00807 0.00000 -0.00782 -0.32704 D14 1.73076 -0.00229 -0.00527 0.00000 -0.00499 1.72576 D15 -2.47728 -0.00096 -0.00164 0.00000 -0.00117 -2.47845 D16 1.77555 -0.00318 -0.00731 0.00000 -0.00764 1.76791 D17 -2.45765 -0.00189 -0.00451 0.00000 -0.00481 -2.46247 D18 -0.38251 -0.00056 -0.00088 0.00000 -0.00099 -0.38349 D19 -2.62786 0.00343 0.00799 0.00000 0.00775 -2.62011 D20 -0.57788 0.00472 0.01079 0.00000 0.01057 -0.56730 D21 1.49727 0.00605 0.01442 0.00000 0.01440 1.51167 D22 2.09826 0.00345 0.00798 0.00000 0.00799 2.10625 D23 -2.09432 0.00021 0.00042 0.00000 0.00054 -2.09378 D24 0.36433 -0.01070 -0.02653 0.00000 -0.02676 0.33757 D25 0.53162 0.00636 0.01630 0.00000 0.01649 0.54810 D26 2.62223 0.00312 0.00873 0.00000 0.00903 2.63126 D27 -1.20231 -0.00779 -0.01822 0.00000 -0.01826 -1.22058 D28 -1.03843 0.00753 0.01779 0.00000 0.01787 -1.02056 D29 1.05218 0.00428 0.01022 0.00000 0.01042 1.06260 D30 -2.77236 -0.00663 -0.01673 0.00000 -0.01688 -2.78924 D31 -2.61118 0.00577 0.01388 0.00000 0.01401 -2.59718 D32 -0.52057 0.00252 0.00631 0.00000 0.00655 -0.51402 D33 1.93807 -0.00839 -0.02064 0.00000 -0.02074 1.91733 D34 -2.88955 0.00397 0.00999 0.00000 0.01037 -2.87918 D35 -0.79270 0.00593 0.01491 0.00000 0.01483 -0.77787 D36 1.21461 0.00749 0.01819 0.00000 0.01773 1.23234 D37 -0.80001 -0.00009 0.00028 0.00000 0.00038 -0.79964 D38 1.29684 0.00187 0.00519 0.00000 0.00483 1.30167 D39 -2.97904 0.00343 0.00848 0.00000 0.00773 -2.97130 D40 1.66220 -0.00816 -0.01953 0.00000 -0.01896 1.64324 D41 -2.52413 -0.00619 -0.01461 0.00000 -0.01450 -2.53863 D42 -0.51682 -0.00463 -0.01133 0.00000 -0.01160 -0.52842 D43 1.31565 0.00625 0.01345 0.00000 0.01348 1.32913 D44 -2.88046 -0.00031 -0.00120 0.00000 -0.00111 -2.88158 D45 -0.46243 -0.01241 -0.03125 0.00000 -0.03116 -0.49359 D46 2.89311 0.01071 0.02678 0.00000 0.02665 2.91976 D47 -1.30300 0.00416 0.01213 0.00000 0.01206 -1.29095 D48 1.11503 -0.00795 -0.01792 0.00000 -0.01800 1.09703 D49 -0.25174 0.00852 0.02026 0.00000 0.02034 -0.23140 D50 1.83533 0.00197 0.00562 0.00000 0.00575 1.84108 D51 -2.02982 -0.01014 -0.02443 0.00000 -0.02430 -2.05412 D52 -1.82203 0.00888 0.02128 0.00000 0.02116 -1.80086 D53 0.26505 0.00232 0.00664 0.00000 0.00657 0.27162 D54 2.68308 -0.00979 -0.02341 0.00000 -0.02348 2.65960 D55 1.29545 0.00066 0.00215 0.00000 0.00237 1.29782 D56 -2.89213 0.00151 0.00457 0.00000 0.00386 -2.88827 D57 -0.88277 0.00491 0.01197 0.00000 0.01239 -0.87038 D58 2.86214 -0.00218 -0.00606 0.00000 -0.00570 2.85644 D59 -1.32544 -0.00133 -0.00364 0.00000 -0.00422 -1.32966 D60 0.68393 0.00207 0.00377 0.00000 0.00431 0.68823 D61 -1.85101 -0.00337 -0.00758 0.00000 -0.00725 -1.85826 D62 0.24459 -0.00252 -0.00516 0.00000 -0.00577 0.23883 D63 2.25396 0.00088 0.00224 0.00000 0.00276 2.25672 D64 -0.27826 -0.00160 -0.00366 0.00000 -0.00333 -0.28158 D65 1.81735 -0.00075 -0.00124 0.00000 -0.00185 1.81550 D66 -2.45647 0.00265 0.00616 0.00000 0.00668 -2.44979 D67 -2.41266 -0.00398 -0.01002 0.00000 -0.00972 -2.42238 D68 -0.36446 -0.00420 -0.01079 0.00000 -0.01086 -0.37532 D69 1.71075 -0.00269 -0.00702 0.00000 -0.00700 1.70376 D70 2.30707 0.00149 0.00466 0.00000 0.00486 2.31193 D71 -1.92792 0.00127 0.00388 0.00000 0.00373 -1.92419 D72 0.14729 0.00278 0.00765 0.00000 0.00759 0.15488 D73 0.73743 0.00264 0.00698 0.00000 0.00718 0.74461 D74 2.78563 0.00242 0.00620 0.00000 0.00604 2.79167 D75 -1.42234 0.00393 0.00997 0.00000 0.00990 -1.41244 D76 -0.83855 -0.00129 -0.00339 0.00000 -0.00318 -0.84173 D77 1.20965 -0.00150 -0.00417 0.00000 -0.00432 1.20533 D78 -2.99832 0.00000 -0.00040 0.00000 -0.00046 -2.99878 Item Value Threshold Converged? Maximum Force 0.130040 0.002500 NO RMS Force 0.026549 0.001667 NO Maximum Displacement 0.349633 0.010000 NO RMS Displacement 0.104535 0.006667 NO Predicted change in Energy=-1.214932D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 27 0 0.013792 -0.015325 -0.001507 2 7 0 0.006365 0.011007 2.023180 3 1 0 0.956573 0.006558 2.426195 4 1 0 -0.469767 0.848806 2.412918 5 7 0 -1.014231 -1.750394 -0.022157 6 1 0 -1.916270 -1.612509 -0.539041 7 1 0 -0.503890 -2.517731 -0.494151 8 7 0 -1.736300 0.970320 0.003795 9 1 0 -1.565940 1.980000 0.232447 10 1 0 -2.224844 0.954864 -0.911612 11 7 0 1.002969 1.755406 0.000001 12 1 0 1.994618 1.651071 0.266369 13 1 0 0.998258 2.219285 -0.925807 14 1 0 0.460212 2.357884 0.634897 15 1 0 -1.534854 -2.009954 0.844622 16 1 0 -0.654480 -0.727915 2.302466 17 1 0 -2.439812 0.899268 0.779666 18 7 0 0.007126 -0.006772 -2.021126 19 1 0 0.919185 0.294244 -2.410250 20 1 0 -0.146698 -0.953075 -2.418398 21 1 0 -0.745368 0.587348 -2.414855 22 7 0 1.544994 -0.902212 0.000125 23 6 0 2.640070 -1.541298 0.003989 24 16 0 4.090399 -2.383222 0.008348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Co 0.000000 2 N 2.024873 0.000000 3 H 2.604430 1.032151 0.000000 4 H 2.609598 1.039473 1.656504 0.000000 5 N 2.016859 2.885750 3.600746 3.603036 0.000000 6 H 2.562241 3.591282 4.434775 4.106641 1.048740 7 H 2.602447 3.604419 4.127155 4.448122 1.035390 8 N 2.008568 2.834621 3.748123 2.724471 2.815020 9 H 2.555702 3.091247 3.882020 2.689916 3.779556 10 H 2.604045 3.805544 4.707617 3.760856 3.094371 11 N 2.028290 2.851210 2.991160 2.968677 4.044776 12 H 2.602366 3.119190 2.906340 3.365189 4.550427 13 H 2.610935 3.815346 4.016692 3.896202 4.541480 14 H 2.497283 2.764261 2.997309 2.510684 4.414028 15 H 2.663228 2.801542 3.574199 3.430229 1.043899 16 H 2.502532 1.029915 1.774895 1.591342 2.564908 17 H 2.732561 2.884289 3.878586 2.559519 3.113825 18 N 2.019648 4.044346 4.547559 4.540945 2.842405 19 H 2.591835 4.535281 4.845139 5.049721 3.690749 20 H 2.597401 4.547582 5.060453 5.166504 2.670262 21 H 2.600728 4.537998 5.164270 4.842696 3.355939 22 N 1.769505 2.700759 2.656674 3.598179 2.696208 23 C 3.037426 3.663766 3.331231 4.602893 3.660371 24 S 4.714420 5.145018 4.623623 6.084659 5.143797 6 7 8 9 10 6 H 0.000000 7 H 1.678172 0.000000 8 N 2.645385 3.732732 0.000000 9 H 3.691076 4.678192 1.049170 0.000000 10 H 2.612552 3.898060 1.037731 1.671505 0.000000 11 N 4.489473 4.557906 2.849556 2.589163 3.448287 12 H 5.157004 4.919334 3.801595 3.575881 4.435787 13 H 4.829772 4.988196 3.146726 2.823813 3.462275 14 H 4.773868 5.096653 2.673628 2.100013 3.401423 15 H 1.489283 1.764380 3.103160 4.036763 3.514341 16 H 3.232457 3.323730 3.055851 3.528250 3.953238 17 H 2.884806 4.128715 1.049739 1.493681 1.705791 18 N 2.911085 2.982903 2.845092 3.391222 2.671601 19 H 3.895758 3.688331 3.651889 4.000183 3.545032 20 H 2.664249 2.505686 3.477543 4.200495 3.198332 21 H 3.119144 3.659089 2.641682 3.101778 2.140948 22 N 3.574293 2.655586 3.777999 4.247238 4.300194 23 C 4.589138 3.329572 5.045873 5.490196 5.544054 24 S 6.080601 4.623644 6.722848 7.147174 7.202183 11 12 13 14 15 11 N 0.000000 12 H 1.032089 0.000000 13 H 1.035532 1.654353 0.000000 14 H 1.029883 1.729104 1.656653 0.000000 15 H 4.618643 5.118071 5.238085 4.806483 0.000000 16 H 3.770327 4.101584 4.673251 3.680419 2.131663 17 H 3.632298 4.526904 4.058498 3.249409 3.047415 18 N 2.860407 3.454158 2.671590 3.584877 3.821381 19 H 2.819810 3.187763 2.432202 3.707046 4.682502 20 H 3.808708 4.309848 3.688173 4.544602 3.700172 21 H 3.201964 3.978441 2.814376 3.726823 4.241869 22 N 2.712328 2.606205 3.301516 3.493982 3.380196 23 C 3.680811 3.267518 4.207380 4.511479 4.284424 24 S 5.163384 4.553503 5.622904 6.004074 5.699311 16 17 18 19 20 16 H 0.000000 17 H 2.855531 0.000000 18 N 4.432970 3.827904 0.000000 19 H 5.072566 4.671668 1.036282 0.000000 20 H 4.753430 4.349386 1.037775 1.640724 0.000000 21 H 4.898091 3.629518 1.036459 1.690167 1.652671 22 N 3.188861 4.442037 2.693011 2.762798 2.951892 23 C 4.098615 5.688870 3.658997 3.487006 3.738989 24 S 5.524210 7.349376 5.141926 4.803649 5.087967 21 22 23 24 21 H 0.000000 22 N 3.646460 0.000000 23 C 4.673663 1.267926 0.000000 24 S 6.170967 2.944919 1.676994 0.000000 Stoichiometry CH15CoN6S(2+,5) Framework group C1[X(CH15CoN6S)] Deg. of freedom 66 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 27 0 -0.784706 0.000834 0.000281 2 7 0 -0.807612 -1.446029 -1.416113 3 1 0 0.016238 -2.065885 -1.367277 4 1 0 -1.640130 -2.064503 -1.346060 5 7 0 -0.804761 1.439718 -1.412847 6 1 0 -1.653614 2.041622 -1.282396 7 1 0 0.022181 2.061265 -1.369496 8 7 0 -2.793129 0.016414 -0.018236 9 1 0 -3.152074 -0.822418 0.499719 10 1 0 -3.206666 0.847329 0.445933 11 7 0 -0.816108 -1.432486 1.435052 12 1 0 0.093882 -1.909322 1.533804 13 1 0 -1.051155 -1.058604 2.371690 14 1 0 -1.588748 -2.057198 1.164087 15 1 0 -1.126616 1.169327 -2.368370 16 1 0 -1.009626 -0.958035 -2.300295 17 1 0 -3.367571 -0.239804 -0.858665 18 7 0 -0.791488 1.427810 1.429502 19 1 0 -0.152449 1.195794 2.211600 20 1 0 -0.449721 2.341455 1.075349 21 1 0 -1.739769 1.610879 1.805661 22 7 0 0.984793 -0.002266 -0.002984 23 6 0 2.252699 -0.003457 -0.010172 24 16 0 3.929677 -0.007238 -0.016404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6471882 0.5336392 0.5317498 Standard basis: LANL2MB (5D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 214 primitive gaussians, 68 cartesian basis functions 44 alpha electrons 40 beta electrons nuclear repulsion energy 662.8817328565 Hartrees. NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 666 NPrTT= 6221 LenC2= 647 LenP2D= 5249. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) Initial guess = 0.0000 = 0.0000 = 2.0000 = 6.0153 S= 2.0031 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.30D-02 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 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 and R2 ints in memory in canonical form, NReq=6641863. >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB3LYP) = -525.421988414 A.U. after 129 cycles Convg = 0.6575D-05 -V/T = 2.1571 = 0.0000 = 0.0000 = 2.0000 = 6.0192 S= 2.0038 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 6.0192, after 6.0000 Convergence failure -- run terminated. Error termination via Lnk1e in /apps/gaussian/g09_b01/g09/l502.exe at Tue Feb 8 12:01:19 2011. Job cpu time: 0 days 0 hours 14 minutes 7.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1