From chemistry-request@server.ccl.net Fri Jun 18 11:44:41 1999 Received: from argyle.richmond.edu (argyle.richmond.edu [141.166.97.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA10120 for ; Fri, 18 Jun 1999 11:44:38 -0400 Received: from configure (ur054083.richmond.edu [141.166.54.83]) by argyle.richmond.edu (8.9.0/8.9.0) with SMTP id LAA15972 for ; Fri, 18 Jun 1999 11:36:16 -0400 (EDT) Message-Id: <3.0.5.32.19990618113607.007e45d0@facstaff.richmond.edu> X-Sender: sabrash@facstaff.richmond.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Fri, 18 Jun 1999 11:36:07 -0400 To: CHEMISTRY@ccl.net From: "Samuel A. Abrash" Subject: CCl: G98 - Failure in initial guess Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="=====================_929734567==_" --=====================_929734567==_ Content-Type: text/plain; charset="us-ascii" Dear CCl, We're setting up Gaussian 98 on a SGI R4400 machine. We ran the attached job, but ran into the problem that the initial guess for all MO's was zero. Can you help pinpoint what the problem with our setup is? The job runs ok (except for crashing when it fills up all available space on small (2Gbyte) hard drives when I run it on other machines. I'm sending the logfile for the job as an attachment. Thanks for your assistance. Sam Abrash P.S. We're aware that help@gaussian.com is another option for this information, and have e-mailed them as well. --=====================_929734567==_ Content-Type: text/plain; charset="us-ascii" Content-Disposition: attachment; filename="dimethAccpVTZ2.log" Entering Gaussian System, Link 0=g98 Input=dimethAccpVTZ2.inp Output=dimethAccpVTZ2.log Initial command: /disk2/g98/l1.exe /disk2/scratch/Gau-3622.inp -scrdir=/disk2/scratch/ Entering Link 1 = /disk2/g98/l1.exe PID= 3624. Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 98 program. It is based on the Gaussian 94(TM) 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 98, Revision A.5, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998. *************************************** Gaussian 98: SGI-G98RevA.5 21-Sep-1998 17-Jun-1999 *************************************** %Mem=54MW --------------------------------------------------------- #P UMP2=direct/GEN IOP(6/7=3) gfinput 6D gfprint 10F Freq --------------------------------------------------------- 1/10=4,30=1,38=1/1,3; 2/17=6,18=5/2; 3/5=7,8=22,11=2,24=11,25=1,30=1/1,2,3; 4/7=2/1; 5/5=2,38=4/2; 8/6=3,8=1,10=1,19=11,30=-1/1; 9/15=3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=1/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=1,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=11,17=2,28=-2,42=1/2,10,12; 6/7=3,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Thu Jun 17 12:03:33 1999, MaxMem= 56623104 cpu: 0.7 (Enter /disk2/g98/l101.exe) ----------------------------------------------------------------- sa04-148-1 N(CH3)2 N,C(Dunning cc-pVTZ +3s4s3p Ryd) H Dun cc-pVDZ ----------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 2 7 0. 0. 0.59989 6 0. 1.20938 -0.17412 6 0. -1.20938 -0.17412 1 0. 1.05685 -1.26308 1 0. -1.05685 -1.26308 1 -0.87676 1.80984 0.10411 1 0.87676 1.80984 0.10411 1 -0.87676 -1.80984 0.10411 1 0.87676 -1.80984 0.10411 Leave Link 101 at Thu Jun 17 12:03:34 1999, MaxMem= 56623104 cpu: 0.8 (Enter /disk2/g98/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jun 17 12:03:36 1999, MaxMem= 56623104 cpu: 0.7 (Enter /disk2/g98/l202.exe) ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 N 0 0.000000 0.000000 0.599885 2 2 C 0 0.000000 1.209382 -0.174124 3 3 C 0 0.000000 -1.209382 -0.174124 4 4 H 0 0.000000 1.056854 -1.263080 5 5 H 0 0.000000 -1.056854 -1.263080 6 6 H 0 -0.876764 1.809835 0.104113 7 7 H 0 0.876764 1.809835 0.104113 8 8 H 0 -0.876764 -1.809835 0.104113 9 9 H 0 0.876764 -1.809835 0.104113 ------------------------------------------------------------------------ Z-Matrix orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.599885 2 6 0 0.000000 1.209382 -0.174124 3 6 0 0.000000 -1.209382 -0.174124 4 1 0 0.000000 1.056854 -1.263080 5 1 0 0.000000 -1.056854 -1.263080 6 1 0 -0.876764 1.809835 0.104113 7 1 0 0.876764 1.809835 0.104113 8 1 0 -0.876764 -1.809835 0.104113 9 1 0 0.876764 -1.809835 0.104113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.435860 0.000000 3 C 1.435860 2.418764 0.000000 4 H 2.141863 1.099586 2.514289 0.000000 5 H 2.141863 2.514289 1.099586 2.113708 0.000000 6 H 2.071233 1.098487 3.156232 1.790227 3.294820 7 H 2.071233 1.098487 3.156232 1.790227 3.294820 8 H 2.071233 3.156232 1.098487 3.294820 1.790227 9 H 2.071233 3.156232 1.098487 3.294820 1.790227 6 7 8 9 6 H 0.000000 7 H 1.753528 0.000000 8 H 3.619670 4.022048 0.000000 9 H 4.022048 3.619670 1.753528 0.000000 Interatomic angles: C2-N1-C3=114.7612 N1-C2-H4=114.646 C3-N1-H4= 86.9467 C3-C2-H4= 82.0266 C2-N1-H5= 86.9467 N1-C3-H5=114.646 C2-C3-H5= 82.0266 N1-H4-H5= 60.4339 C2-H4-H5= 97.9734 C3-H5-H4= 97.9734 N1-C2-H6=108.8966 C3-N1-H6=127.3688 C3-C2-H6=123.1353 N1-H6-H4= 66.9186 H4-C2-H6=109.0665 C3-H4-H6= 92.7712 H5-N1-H6=102.8831 H5-C2-H6=127.0414 H5-H4-H6=114.8729 N1-C2-H7=108.8966 C3-N1-H7=127.3688 C3-C2-H7=123.1353 N1-H7-H4= 66.9186 H4-C2-H7=109.0665 C3-H4-H7= 92.7712 H5-N1-H7=102.8831 H5-C2-H7=127.0414 H5-H4-H7=114.8729 N1-H6-H7= 64.9566 H6-C2-H7=105.9087 H4-H6-H7= 60.6758 C2-N1-H8=127.3688 N1-C3-H8=108.8966 C2-C3-H8=123.1353 H4-N1-H8=102.8831 H4-C3-H8=127.0414 N1-H8-H5= 66.9186 C2-H5-H8= 92.7712 H5-C3-H8=109.0665 H4-H5-H8=114.8729 H6-N1-H8=121.8056 H7-N1-H8=152.3024 C2-N1-H9=127.3688 N1-C3-H9=108.8966 C2-C3-H9=123.1353 H4-N1-H9=102.8831 H4-C3-H9=127.0414 N1-H9-H5= 66.9186 C2-H5-H9= 92.7712 H5-C3-H9=109.0665 H4-H5-H9=114.8729 H6-N1-H9=152.3024 H7-N1-H9=121.8056 N1-H8-H9= 64.9566 H8-C3-H9=105.9087 H5-H8-H9= 60.6758 Stoichiometry C2H6N(2) Framework group C2V[C2(N),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.599885 2 6 0 0.000000 1.209382 -0.174124 3 6 0 0.000000 -1.209382 -0.174124 4 1 0 0.000000 1.056854 -1.263080 5 1 0 0.000000 -1.056854 -1.263080 6 1 0 -0.876764 1.809835 0.104113 7 1 0 0.876764 1.809835 0.104113 8 1 0 -0.876764 -1.809835 0.104113 9 1 0 0.876764 -1.809835 0.104113 --------------------------------------------------------------------- Rotational constants (GHZ): 42.0255423 9.4186395 8.4959061 Isotopes: N-14,C-12,C-12,H-1,H-1,H-1,H-1,H-1,H-1 Leave Link 202 at Thu Jun 17 12:03:36 1999, MaxMem= 56623104 cpu: 0.5 (Enter /disk2/g98/l301.exe) General basis read from cards: (6D, 10F) Centers: 4 5 6 7 8 9 S 4 1.00 Exponent= 13.010000000 Coefficients= 0.019685000 Exponent= 1.962000000 Coefficients= 0.137977000 Exponent= 0.444600000 Coefficients= 0.478148000 Exponent= 0.122000000 Coefficients= 0.501240000 S 1 1.00 Exponent= 0.122000000 Coefficients= 1.000000000 P 1 1.00 Exponent= 0.727000000 Coefficients= 1.000000000 **** Centers: 1 S 10 1.00 Exponent= 11420.000000000 Coefficients= 0.000523000 Exponent= 1712.000000000 Coefficients= 0.004045000 Exponent= 389.300000000 Coefficients= 0.020775000 Exponent= 110.000000000 Coefficients= 0.080727000 Exponent= 35.570000000 Coefficients= 0.233074000 Exponent= 12.540000000 Coefficients= 0.433501000 Exponent= 4.644000000 Coefficients= 0.347472000 Exponent= 1.293000000 Coefficients= 0.041262000 Exponent= 0.511800000 Coefficients= -0.008508000 Exponent= 0.178700000 Coefficients= 0.002384000 S 10 1.00 Exponent= 11420.000000000 Coefficients= -0.000115000 Exponent= 1712.000000000 Coefficients= -0.000895000 Exponent= 389.300000000 Coefficients= -0.004624000 Exponent= 110.000000000 Coefficients= -0.018528000 Exponent= 35.570000000 Coefficients= -0.057339000 Exponent= 12.540000000 Coefficients= -0.132076000 Exponent= 4.644000000 Coefficients= -0.172510000 Exponent= 1.293000000 Coefficients= 0.151814000 Exponent= 0.511800000 Coefficients= 0.599944000 Exponent= 0.178700000 Coefficients= 0.387462000 S 1 1.00 Exponent= 1.293000000 Coefficients= 1.000000000 S 1 1.00 Exponent= 0.178700000 Coefficients= 1.000000000 P 5 1.00 Exponent= 26.630000000 Coefficients= 0.014670000 Exponent= 5.948000000 Coefficients= 0.091764000 Exponent= 1.742000000 Coefficients= 0.298683000 Exponent= 0.555000000 Coefficients= 0.498487000 Exponent= 0.172500000 Coefficients= 0.337023000 P 1 1.00 Exponent= 0.555000000 Coefficients= 1.000000000 P 1 1.00 Exponent= 0.172500000 Coefficients= 1.000000000 D 1 1.00 Exponent= 1.654000000 Coefficients= 1.000000000 D 1 1.00 Exponent= 0.469000000 Coefficients= 1.000000000 F 1 1.00 Exponent= 1.093000000 Coefficients= 1.000000000 S 1 1.00 Exponent= 0.028000000 Coefficients= 1.000000000 S 1 1.00 Exponent= 0.006600000 Coefficients= 1.000000000 P 1 1.00 Exponent= 0.025000000 Coefficients= 1.000000000 **** Centers: 2 3 S 10 1.00 Exponent= 8236.000000000 Coefficients= 0.000531000 Exponent= 1235.000000000 Coefficients= 0.004108000 Exponent= 280.800000000 Coefficients= 0.021087000 Exponent= 79.270000000 Coefficients= 0.081853000 Exponent= 25.590000000 Coefficients= 0.234817000 Exponent= 8.997000000 Coefficients= 0.434401000 Exponent= 3.319000000 Coefficients= 0.346129000 Exponent= 0.905900000 Coefficients= 0.039378000 Exponent= 0.364300000 Coefficients= -0.008983000 Exponent= 0.128500000 Coefficients= 0.002385000 S 10 1.00 Exponent= 8236.000000000 Coefficients= -0.000113000 Exponent= 1235.000000000 Coefficients= -0.000878000 Exponent= 280.800000000 Coefficients= -0.004540000 Exponent= 79.270000000 Coefficients= -0.018133000 Exponent= 25.590000000 Coefficients= -0.055760000 Exponent= 8.997000000 Coefficients= -0.126895000 Exponent= 3.319000000 Coefficients= -0.170352000 Exponent= 0.905900000 Coefficients= 0.140382000 Exponent= 0.364300000 Coefficients= 0.598684000 Exponent= 0.128500000 Coefficients= 0.395389000 S 1 1.00 Exponent= 0.905900000 Coefficients= 1.000000000 S 1 1.00 Exponent= 0.128500000 Coefficients= 1.000000000 P 5 1.00 Exponent= 18.710000000 Coefficients= 0.014031000 Exponent= 4.133000000 Coefficients= 0.086866000 Exponent= 1.200000000 Coefficients= 0.290216000 Exponent= 0.382700000 Coefficients= 0.501008000 Exponent= 0.120900000 Coefficients= 0.343406000 P 1 1.00 Exponent= 0.382700000 Coefficients= 1.000000000 P 1 1.00 Exponent= 0.120900000 Coefficients= 1.000000000 D 1 1.00 Exponent= 1.097000000 Coefficients= 1.000000000 D 1 1.00 Exponent= 0.318000000 Coefficients= 1.000000000 F 1 1.00 Exponent= 0.761000000 Coefficients= 1.000000000 S 1 1.00 Exponent= 0.023000000 Coefficients= 1.000000000 S 1 1.00 Exponent= 0.005500000 Coefficients= 1.000000000 P 1 1.00 Exponent= 0.021000000 Coefficients= 1.000000000 **** *********************************************************************************************************************************** * ATOMIC CENTER * ATOMIC ORBITAL * GAUSSIAN FUNCTIONS * *********************************************************************************************************************************** * * FUNCTION SHELL SCALE * * * ATOM X-COORD Y-COORD Z-COORD * NUMBER TYPE FACTOR * EXPONENT S-COEF P-COEF D-COEF F-COEF * *********************************************************************************************************************************** * N 0.00000 0.00000 1.13362 * + 1 S 1.00 + 0.114200D+050.523000D-030.000000D+000.000000D+000.000000D+00 * 0.171200D+040.404500D-020.000000D+000.000000D+000.000000D+00* * 0.389300D+030.207750D-010.000000D+000.000000D+000.000000D+00* * 0.110000D+030.807270D-010.000000D+000.000000D+000.000000D+00* * 0.355700D+020.233074D+000.000000D+000.000000D+000.000000D+00* * 0.125400D+020.433501D+000.000000D+000.000000D+000.000000D+00* * 0.464400D+010.347472D+000.000000D+000.000000D+000.000000D+00* * 0.129300D+010.412620D-010.000000D+000.000000D+000.000000D+00* * 0.511800D+00-.850800D-020.000000D+000.000000D+000.000000D+00* * 0.178700D+000.238400D-020.000000D+000.000000D+000.000000D+00* * 2 S 1.00 * + 0.114200D+05-.115000D-030.000000D+000.000000D+000.000000D+00 * 0.171200D+04-.895000D-030.000000D+000.000000D+000.000000D+00* * 0.389300D+03-.462400D-020.000000D+000.000000D+000.000000D+00* * 0.110000D+03-.185280D-010.000000D+000.000000D+000.000000D+00* * 0.355700D+02-.573390D-010.000000D+000.000000D+000.000000D+00* * 0.125400D+02-.132076D+000.000000D+000.000000D+000.000000D+00* * 0.464400D+01-.172510D+000.000000D+000.000000D+000.000000D+00* * 0.129300D+010.151814D+000.000000D+000.000000D+000.000000D+00* * 0.511800D+000.599944D+000.000000D+000.000000D+000.000000D+00* * 0.178700D+000.387462D+000.000000D+000.000000D+000.000000D+00* * 3 S 1.00 * + 0.129300D+010.100000D+010.000000D+000.000000D+000.000000D+00 * 4 S 1.00 * + 0.178700D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 5- 7 P 1.00 * + 0.266300D+020.000000D+000.146700D-010.000000D+000.000000D+00 * 0.594800D+010.000000D+000.917640D-010.000000D+000.000000D+00* * 0.174200D+010.000000D+000.298683D+000.000000D+000.000000D+00* * 0.555000D+000.000000D+000.498487D+000.000000D+000.000000D+00* * 0.172500D+000.000000D+000.337023D+000.000000D+000.000000D+00* * 8- 10 P 1.00 * + 0.555000D+000.000000D+000.100000D+010.000000D+000.000000D+00 * 11- 13 P 1.00 * + 0.172500D+000.000000D+000.100000D+010.000000D+000.000000D+00 * 14- 19 6D 1.00 * + 0.165400D+010.000000D+000.000000D+000.100000D+010.000000D+00 * 20- 25 6D 1.00 * + 0.469000D+000.000000D+000.000000D+000.100000D+010.000000D+00 * 26- 35 10F 1.00 * + 0.109300D+010.000000D+000.000000D+000.000000D+000.100000D+01 * 36 S 1.00 * + 0.280000D-010.100000D+010.000000D+000.000000D+000.000000D+00 * 37 S 1.00 * + 0.660000D-020.100000D+010.000000D+000.000000D+000.000000D+00 * 38- 40 P 1.00 * + 0.250000D-010.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * C 0.00000 2.28540 -0.32905 * + 41 S 1.00 + 0.823600D+040.531000D-030.000000D+000.000000D+000.000000D+00 * 0.123500D+040.410800D-020.000000D+000.000000D+000.000000D+00* * 0.280800D+030.210870D-010.000000D+000.000000D+000.000000D+00* * 0.792700D+020.818530D-010.000000D+000.000000D+000.000000D+00* * 0.255900D+020.234817D+000.000000D+000.000000D+000.000000D+00* * 0.899700D+010.434401D+000.000000D+000.000000D+000.000000D+00* * 0.331900D+010.346129D+000.000000D+000.000000D+000.000000D+00* * 0.905900D+000.393780D-010.000000D+000.000000D+000.000000D+00* * 0.364300D+00-.898300D-020.000000D+000.000000D+000.000000D+00* * 0.128500D+000.238500D-020.000000D+000.000000D+000.000000D+00* * 42 S 1.00 * + 0.823600D+04-.113000D-030.000000D+000.000000D+000.000000D+00 * 0.123500D+04-.878000D-030.000000D+000.000000D+000.000000D+00* * 0.280800D+03-.454000D-020.000000D+000.000000D+000.000000D+00* * 0.792700D+02-.181330D-010.000000D+000.000000D+000.000000D+00* * 0.255900D+02-.557600D-010.000000D+000.000000D+000.000000D+00* * 0.899700D+01-.126895D+000.000000D+000.000000D+000.000000D+00* * 0.331900D+01-.170352D+000.000000D+000.000000D+000.000000D+00* * 0.905900D+000.140382D+000.000000D+000.000000D+000.000000D+00* * 0.364300D+000.598684D+000.000000D+000.000000D+000.000000D+00* * 0.128500D+000.395389D+000.000000D+000.000000D+000.000000D+00* * 43 S 1.00 * + 0.905900D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 44 S 1.00 * + 0.128500D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 45- 47 P 1.00 * + 0.187100D+020.000000D+000.140310D-010.000000D+000.000000D+00 * 0.413300D+010.000000D+000.868660D-010.000000D+000.000000D+00* * 0.120000D+010.000000D+000.290216D+000.000000D+000.000000D+00* * 0.382700D+000.000000D+000.501008D+000.000000D+000.000000D+00* * 0.120900D+000.000000D+000.343406D+000.000000D+000.000000D+00* * 48- 50 P 1.00 * + 0.382700D+000.000000D+000.100000D+010.000000D+000.000000D+00 * 51- 53 P 1.00 * + 0.120900D+000.000000D+000.100000D+010.000000D+000.000000D+00 * 54- 59 6D 1.00 * + 0.109700D+010.000000D+000.000000D+000.100000D+010.000000D+00 * 60- 65 6D 1.00 * + 0.318000D+000.000000D+000.000000D+000.100000D+010.000000D+00 * 66- 75 10F 1.00 * + 0.761000D+000.000000D+000.000000D+000.000000D+000.100000D+01 * 76 S 1.00 * + 0.230000D-010.100000D+010.000000D+000.000000D+000.000000D+00 * 77 S 1.00 * + 0.550000D-020.100000D+010.000000D+000.000000D+000.000000D+00 * 78- 80 P 1.00 * + 0.210000D-010.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * C 0.00000 -2.28540 -0.32905 * + 81 S 1.00 + 0.823600D+040.531000D-030.000000D+000.000000D+000.000000D+00 * 0.123500D+040.410800D-020.000000D+000.000000D+000.000000D+00* * 0.280800D+030.210870D-010.000000D+000.000000D+000.000000D+00* * 0.792700D+020.818530D-010.000000D+000.000000D+000.000000D+00* * 0.255900D+020.234817D+000.000000D+000.000000D+000.000000D+00* * 0.899700D+010.434401D+000.000000D+000.000000D+000.000000D+00* * 0.331900D+010.346129D+000.000000D+000.000000D+000.000000D+00* * 0.905900D+000.393780D-010.000000D+000.000000D+000.000000D+00* * 0.364300D+00-.898300D-020.000000D+000.000000D+000.000000D+00* * 0.128500D+000.238500D-020.000000D+000.000000D+000.000000D+00* * 82 S 1.00 * + 0.823600D+04-.113000D-030.000000D+000.000000D+000.000000D+00 * 0.123500D+04-.878000D-030.000000D+000.000000D+000.000000D+00* * 0.280800D+03-.454000D-020.000000D+000.000000D+000.000000D+00* * 0.792700D+02-.181330D-010.000000D+000.000000D+000.000000D+00* * 0.255900D+02-.557600D-010.000000D+000.000000D+000.000000D+00* * 0.899700D+01-.126895D+000.000000D+000.000000D+000.000000D+00* * 0.331900D+01-.170352D+000.000000D+000.000000D+000.000000D+00* * 0.905900D+000.140382D+000.000000D+000.000000D+000.000000D+00* * 0.364300D+000.598684D+000.000000D+000.000000D+000.000000D+00* * 0.128500D+000.395389D+000.000000D+000.000000D+000.000000D+00* * 83 S 1.00 * + 0.905900D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 84 S 1.00 * + 0.128500D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 85- 87 P 1.00 * + 0.187100D+020.000000D+000.140310D-010.000000D+000.000000D+00 * 0.413300D+010.000000D+000.868660D-010.000000D+000.000000D+00* * 0.120000D+010.000000D+000.290216D+000.000000D+000.000000D+00* * 0.382700D+000.000000D+000.501008D+000.000000D+000.000000D+00* * 0.120900D+000.000000D+000.343406D+000.000000D+000.000000D+00* * 88- 90 P 1.00 * + 0.382700D+000.000000D+000.100000D+010.000000D+000.000000D+00 * 91- 93 P 1.00 * + 0.120900D+000.000000D+000.100000D+010.000000D+000.000000D+00 * 94- 99 6D 1.00 * + 0.109700D+010.000000D+000.000000D+000.100000D+010.000000D+00 * 100-105 6D 1.00 * + 0.318000D+000.000000D+000.000000D+000.100000D+010.000000D+00 * 106-115 10F 1.00 * + 0.761000D+000.000000D+000.000000D+000.000000D+000.100000D+01 * 116 S 1.00 * + 0.230000D-010.100000D+010.000000D+000.000000D+000.000000D+00 * 117 S 1.00 * + 0.550000D-020.100000D+010.000000D+000.000000D+000.000000D+00 * 118-120 P 1.00 * + 0.210000D-010.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 0.00000 1.99716 -2.38688 * + 121 S 1.00 + 0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 * 0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00* * 0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00* * 0.122000D+000.501240D+000.000000D+000.000000D+000.000000D+00* * 122 S 1.00 * + 0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 123-125 P 1.00 * + 0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 0.00000 -1.99716 -2.38688 * + 126 S 1.00 + 0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 * 0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00* * 0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00* * 0.122000D+000.501240D+000.000000D+000.000000D+000.000000D+00* * 127 S 1.00 * + 0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 128-130 P 1.00 * + 0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H -1.65684 3.42009 0.19675 * + 131 S 1.00 + 0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 * 0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00* * 0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00* * 0.122000D+000.501240D+000.000000D+000.000000D+000.000000D+00* * 132 S 1.00 * + 0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 133-135 P 1.00 * + 0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 1.65684 3.42009 0.19675 * + 136 S 1.00 + 0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 * 0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00* * 0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00* * 0.122000D+000.501240D+000.000000D+000.000000D+000.000000D+00* * 137 S 1.00 * + 0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 138-140 P 1.00 * + 0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H -1.65684 -3.42009 0.19675 * + 141 S 1.00 + 0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 * 0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00* * 0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00* * 0.122000D+000.501240D+000.000000D+000.000000D+000.000000D+00* * 142 S 1.00 * + 0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 143-145 P 1.00 * + 0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 *---------------------------------------------------------------------------------------------------------------------------------* * H 1.65684 -3.42009 0.19675 * + 146 S 1.00 + 0.130100D+020.196850D-010.000000D+000.000000D+000.000000D+00 * 0.196200D+010.137977D+000.000000D+000.000000D+000.000000D+00* * 0.444600D+000.478148D+000.000000D+000.000000D+000.000000D+00* * 0.122000D+000.501240D+000.000000D+000.000000D+000.000000D+00* * 147 S 1.00 * + 0.122000D+000.100000D+010.000000D+000.000000D+000.000000D+00 * 148-150 P 1.00 * + 0.727000D+000.000000D+000.100000D+010.000000D+000.000000D+00 *********************************************************************************************************************************** Basis set in the form of general basis input: 1 0 S 10 1.00 0.1142000000D+05 0.5230000000D-03 0.1712000000D+04 0.4045000000D-02 0.3893000000D+03 0.2077500000D-01 0.1100000000D+03 0.8072700000D-01 0.3557000000D+02 0.2330740000D+00 0.1254000000D+02 0.4335010000D+00 0.4644000000D+01 0.3474720000D+00 0.1293000000D+01 0.4126200000D-01 0.5118000000D+00 -0.8508000000D-02 0.1787000000D+00 0.2384000000D-02 S 10 1.00 0.1142000000D+05 -0.1150000000D-03 0.1712000000D+04 -0.8950000000D-03 0.3893000000D+03 -0.4624000000D-02 0.1100000000D+03 -0.1852800000D-01 0.3557000000D+02 -0.5733900000D-01 0.1254000000D+02 -0.1320760000D+00 0.4644000000D+01 -0.1725100000D+00 0.1293000000D+01 0.1518140000D+00 0.5118000000D+00 0.5999440000D+00 0.1787000000D+00 0.3874620000D+00 S 1 1.00 0.1293000000D+01 0.1000000000D+01 S 1 1.00 0.1787000000D+00 0.1000000000D+01 P 5 1.00 0.2663000000D+02 0.1467000000D-01 0.5948000000D+01 0.9176400000D-01 0.1742000000D+01 0.2986830000D+00 0.5550000000D+00 0.4984870000D+00 0.1725000000D+00 0.3370230000D+00 P 1 1.00 0.5550000000D+00 0.1000000000D+01 P 1 1.00 0.1725000000D+00 0.1000000000D+01 D 1 1.00 0.1654000000D+01 0.1000000000D+01 D 1 1.00 0.4690000000D+00 0.1000000000D+01 F 1 1.00 0.1093000000D+01 0.1000000000D+01 S 1 1.00 0.2800000000D-01 0.1000000000D+01 S 1 1.00 0.6600000000D-02 0.1000000000D+01 P 1 1.00 0.2500000000D-01 0.1000000000D+01 **** 2 0 S 10 1.00 0.8236000000D+04 0.5310000000D-03 0.1235000000D+04 0.4108000000D-02 0.2808000000D+03 0.2108700000D-01 0.7927000000D+02 0.8185300000D-01 0.2559000000D+02 0.2348170000D+00 0.8997000000D+01 0.4344010000D+00 0.3319000000D+01 0.3461290000D+00 0.9059000000D+00 0.3937800000D-01 0.3643000000D+00 -0.8983000000D-02 0.1285000000D+00 0.2385000000D-02 S 10 1.00 0.8236000000D+04 -0.1130000000D-03 0.1235000000D+04 -0.8780000000D-03 0.2808000000D+03 -0.4540000000D-02 0.7927000000D+02 -0.1813300000D-01 0.2559000000D+02 -0.5576000000D-01 0.8997000000D+01 -0.1268950000D+00 0.3319000000D+01 -0.1703520000D+00 0.9059000000D+00 0.1403820000D+00 0.3643000000D+00 0.5986840000D+00 0.1285000000D+00 0.3953890000D+00 S 1 1.00 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.1285000000D+00 0.1000000000D+01 P 5 1.00 0.1871000000D+02 0.1403100000D-01 0.4133000000D+01 0.8686600000D-01 0.1200000000D+01 0.2902160000D+00 0.3827000000D+00 0.5010080000D+00 0.1209000000D+00 0.3434060000D+00 P 1 1.00 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.7610000000D+00 0.1000000000D+01 S 1 1.00 0.2300000000D-01 0.1000000000D+01 S 1 1.00 0.5500000000D-02 0.1000000000D+01 P 1 1.00 0.2100000000D-01 0.1000000000D+01 **** 3 0 S 10 1.00 0.8236000000D+04 0.5310000000D-03 0.1235000000D+04 0.4108000000D-02 0.2808000000D+03 0.2108700000D-01 0.7927000000D+02 0.8185300000D-01 0.2559000000D+02 0.2348170000D+00 0.8997000000D+01 0.4344010000D+00 0.3319000000D+01 0.3461290000D+00 0.9059000000D+00 0.3937800000D-01 0.3643000000D+00 -0.8983000000D-02 0.1285000000D+00 0.2385000000D-02 S 10 1.00 0.8236000000D+04 -0.1130000000D-03 0.1235000000D+04 -0.8780000000D-03 0.2808000000D+03 -0.4540000000D-02 0.7927000000D+02 -0.1813300000D-01 0.2559000000D+02 -0.5576000000D-01 0.8997000000D+01 -0.1268950000D+00 0.3319000000D+01 -0.1703520000D+00 0.9059000000D+00 0.1403820000D+00 0.3643000000D+00 0.5986840000D+00 0.1285000000D+00 0.3953890000D+00 S 1 1.00 0.9059000000D+00 0.1000000000D+01 S 1 1.00 0.1285000000D+00 0.1000000000D+01 P 5 1.00 0.1871000000D+02 0.1403100000D-01 0.4133000000D+01 0.8686600000D-01 0.1200000000D+01 0.2902160000D+00 0.3827000000D+00 0.5010080000D+00 0.1209000000D+00 0.3434060000D+00 P 1 1.00 0.3827000000D+00 0.1000000000D+01 P 1 1.00 0.1209000000D+00 0.1000000000D+01 D 1 1.00 0.1097000000D+01 0.1000000000D+01 D 1 1.00 0.3180000000D+00 0.1000000000D+01 F 1 1.00 0.7610000000D+00 0.1000000000D+01 S 1 1.00 0.2300000000D-01 0.1000000000D+01 S 1 1.00 0.5500000000D-02 0.1000000000D+01 P 1 1.00 0.2100000000D-01 0.1000000000D+01 **** 4 0 S 4 1.00 0.1301000000D+02 0.1968500000D-01 0.1962000000D+01 0.1379770000D+00 0.4446000000D+00 0.4781480000D+00 0.1220000000D+00 0.5012400000D+00 S 1 1.00 0.1220000000D+00 0.1000000000D+01 P 1 1.00 0.7270000000D+00 0.1000000000D+01 **** 5 0 S 4 1.00 0.1301000000D+02 0.1968500000D-01 0.1962000000D+01 0.1379770000D+00 0.4446000000D+00 0.4781480000D+00 0.1220000000D+00 0.5012400000D+00 S 1 1.00 0.1220000000D+00 0.1000000000D+01 P 1 1.00 0.7270000000D+00 0.1000000000D+01 **** 6 0 S 4 1.00 0.1301000000D+02 0.1968500000D-01 0.1962000000D+01 0.1379770000D+00 0.4446000000D+00 0.4781480000D+00 0.1220000000D+00 0.5012400000D+00 S 1 1.00 0.1220000000D+00 0.1000000000D+01 P 1 1.00 0.7270000000D+00 0.1000000000D+01 **** 7 0 S 4 1.00 0.1301000000D+02 0.1968500000D-01 0.1962000000D+01 0.1379770000D+00 0.4446000000D+00 0.4781480000D+00 0.1220000000D+00 0.5012400000D+00 S 1 1.00 0.1220000000D+00 0.1000000000D+01 P 1 1.00 0.7270000000D+00 0.1000000000D+01 **** 8 0 S 4 1.00 0.1301000000D+02 0.1968500000D-01 0.1962000000D+01 0.1379770000D+00 0.4446000000D+00 0.4781480000D+00 0.1220000000D+00 0.5012400000D+00 S 1 1.00 0.1220000000D+00 0.1000000000D+01 P 1 1.00 0.7270000000D+00 0.1000000000D+01 **** 9 0 S 4 1.00 0.1301000000D+02 0.1968500000D-01 0.1962000000D+01 0.1379770000D+00 0.4446000000D+00 0.4781480000D+00 0.1220000000D+00 0.5012400000D+00 S 1 1.00 0.1220000000D+00 0.1000000000D+01 P 1 1.00 0.7270000000D+00 0.1000000000D+01 **** There are 56 symmetry adapted basis functions of A1 symmetry. There are 21 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 46 symmetry adapted basis functions of B2 symmetry. Crude estimate of integral set expansion from redundant integrals=1.576. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 150 basis functions 258 primitive gaussians 13 alpha electrons 12 beta electrons nuclear repulsion energy 76.5666598764 Hartrees. Leave Link 301 at Thu Jun 17 12:03:38 1999, MaxMem= 56623104 cpu: 1.1 (Enter /disk2/g98/l302.exe) One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 150 RedAO= T NBF= 56 21 27 46 NBsUse= 90 1.00D-04 NBFU= 35 13 15 27 Leave Link 302 at Thu Jun 17 12:11:37 1999, MaxMem= 56623104 cpu: 48.3 (Enter /disk2/g98/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jun 17 12:12:46 1999, MaxMem= 56623104 cpu: 12.1 (Enter /disk2/g98/l401.exe) Projected INDO Guess. Initial guess orbital symmetries: Alpha Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Beta Orbitals: Occupied (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) Virtual (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) of initial guess= 0.7586 Alpha deviation from unit magnitude is 1.00D+00 for orbital 1. Alpha deviation from orthogonality is 0.00D+00 for orbitals 0 0. 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0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 63 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 64 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 65 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 66 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 67 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 68 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 69 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 70 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 71 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 72 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 73 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 74 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 75 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 76 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 77 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 78 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 79 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 80 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 81 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 82 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 83 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 84 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 85 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 86 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 87 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 88 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 89 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 90 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 Beta deviation from unit magnitude is 1.00D+00 for orbital 1. Beta deviation from orthogonality is 0.00D+00 for orbitals 0 0. C(Dagger)*S*C (beta): 1 2 3 4 5 1 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 2 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 3 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 4 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 5 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 6 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 7 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 8 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 9 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 10 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 11 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 12 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 13 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 14 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 0.000000D+00 15 0.000000D+00 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initial guess. Error termination via Lnk1e in /disk2/g98/l401.exe. Job cpu time: 0 days 0 hours 1 minutes 56.5 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 --=====================_929734567==_ Content-Type: text/plain; charset="us-ascii" Sam Abrash Associate Professor Department of Chemistry University of Richmond Richmond, VA 23173 Phone: (804) 289-8248 Fax: (804) 287-1897 E-mail: sabrash@richmond.edu "The time it takes to complete a scientific project is given by the equation t = 2a + b where a is the original estimate, 2 is a correction factor, and b is a number large compared to 2a." --=====================_929734567==_--