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[求助]
新手G03计算过程中出错，请各位指教！
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输入文件： %chk=NPNziyouji #T UB3LYP/6-31G(d) opt NPNziyouji opt 0 1 C 0 -1.758098 -0.297868 0.000000 C 0 -0.439146 0.463629 0.000000 C 0 0.712114 -0.519641 0.000000 O 0 1.899773 0.225376 -0.000000 H 0 -2.610699 0.417549 0.000000 H 0 -1.825684 -0.942137 0.905041 H 0 -1.825684 -0.942137 -0.905041 H 0 -0.380505 1.101811 0.909964 H 0 -0.380505 1.101811 -0.909964 H 0 0.700438 -1.101811 -0.946174 H 0 0.700438 -1.101811 0.946174 H 0 6.058339 -3.389612 0.000000 计算出错时给出的结果： Entering Link 1 = f:\GW03\l1.exe PID= 6868. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 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 03, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 13-Sep-2012 ********************************************* %chk=NPNziyouji Default route: MaxDisk=2000MB ---------------------- #T UB3LYP/6-31G(d) opt ---------------------- -------------- NPNziyouji opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0 -1.7581 -0.29787 0. C 0 -0.43915 0.46363 0. C 0 0.71211 -0.51964 0. O 0 1.89977 0.22538 0. H 0 -2.6107 0.41755 0. H 0 -1.82568 -0.94214 0.90504 H 0 -1.82568 -0.94214 -0.90504 H 0 -0.38051 1.10181 0.90996 H 0 -0.38051 1.10181 -0.90996 H 0 0.70044 -1.10181 -0.94617 H 0 0.70044 -1.10181 0.94617 H 0 6.05834 -3.38961 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.523 estimate D2E/DX2 ! ! R2 R(1,5) 1.113 estimate D2E/DX2 ! ! R3 R(1,6) 1.113 estimate D2E/DX2 ! ! R4 R(1,7) 1.113 estimate D2E/DX2 ! ! R5 R(2,3) 1.514 estimate D2E/DX2 ! ! R6 R(2,8) 1.113 estimate D2E/DX2 ! ! R7 R(2,9) 1.113 estimate D2E/DX2 ! ! R8 R(3,4) 1.402 estimate D2E/DX2 ! ! R9 R(3,10) 1.111 estimate D2E/DX2 ! ! R10 R(3,11) 1.111 estimate D2E/DX2 ! ! R11 R(3,12) 6.0679 estimate D2E/DX2 ! ! R12 R(4,12) 5.5102 estimate D2E/DX2 ! ! A1 A(2,1,5) 110.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.0 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.0 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.0 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.0 estimate D2E/DX2 ! ! A6 A(6,1,7) 108.8118 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.5 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.41 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.41 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.41 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.41 estimate D2E/DX2 ! ! A12 A(8,2,9) 109.6874 estimate D2E/DX2 ! ! A13 A(2,3,4) 107.4 estimate D2E/DX2 ! ! A14 A(2,3,10) 109.41 estimate D2E/DX2 ! ! A15 A(2,3,11) 109.41 estimate D2E/DX2 ! ! A16 A(2,3,12) 167.7278 estimate D2E/DX2 ! ! A17 A(4,3,10) 106.7 estimate D2E/DX2 ! ! A18 A(4,3,11) 106.7 estimate D2E/DX2 ! ! A19 A(10,3,11) 116.7827 estimate D2E/DX2 ! ! A20 A(10,3,12) 76.1969 estimate D2E/DX2 ! ! A21 A(11,3,12) 76.1969 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 60.0948 estimate D2E/DX2 ! ! D3 D(5,1,2,9) -60.0948 estimate D2E/DX2 ! ! D4 D(6,1,2,3) 59.9224 estimate D2E/DX2 ! ! D5 D(6,1,2,8) -59.9827 estimate D2E/DX2 ! ! D6 D(6,1,2,9) 179.8276 estimate D2E/DX2 ! ! D7 D(7,1,2,3) -59.9224 estimate D2E/DX2 ! ! D8 D(7,1,2,8) -179.8276 estimate D2E/DX2 ! ! D9 D(7,1,2,9) 59.9827 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,10) 64.551 estimate D2E/DX2 ! ! D12 D(1,2,3,11) -64.551 estimate D2E/DX2 ! ! D13 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -60.0948 estimate D2E/DX2 ! ! D15 D(8,2,3,10) -175.5438 estimate D2E/DX2 ! ! D16 D(8,2,3,11) 55.3541 estimate D2E/DX2 ! ! D17 D(8,2,3,12) -60.0948 estimate D2E/DX2 ! ! D18 D(9,2,3,4) 60.0948 estimate D2E/DX2 ! ! D19 D(9,2,3,10) -55.3541 estimate D2E/DX2 ! ! D20 D(9,2,3,11) 175.5438 estimate D2E/DX2 ! ! D21 D(9,2,3,12) 60.0948 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522994 0.000000 3 C 2.480147 1.514008 0.000000 4 O 3.695105 2.351022 1.401993 0.000000 5 H 1.112991 2.172042 3.452450 4.514564 0.000000 6 H 1.112991 2.172042 2.727274 4.007645 1.812207 7 H 1.112991 2.172042 2.727274 4.007645 1.812207 8 H 2.164463 1.112991 2.156608 2.606883 2.504000 9 H 2.164463 1.112991 2.156608 2.606883 2.504000 10 H 2.754264 2.155110 1.110992 2.023629 3.763951 11 H 2.754264 2.155110 1.110992 2.023629 3.763951 12 H 8.405687 7.554123 6.067854 5.510155 9.468194 6 7 8 9 10 6 H 0.000000 7 H 1.810082 0.000000 8 H 2.503256 3.092007 0.000000 9 H 3.092007 2.503256 1.819928 0.000000 10 H 3.135887 2.531498 3.077277 2.454730 0.000000 11 H 2.531498 3.135887 2.454730 3.077277 1.892348 12 H 8.304640 8.304640 7.903140 7.903140 5.902235 11 12 11 H 0.000000 12 H 5.902235 0.000000 Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255278 -1.506926 0.000000 2 6 0 -0.130991 -0.876236 0.000000 3 6 0 0.000000 0.632094 0.000000 4 8 0 -1.296548 1.165523 0.000000 5 1 0 1.168664 -2.616542 0.000000 6 1 0 1.818831 -1.187460 0.905041 7 1 0 1.818831 -1.187460 -0.905041 8 1 0 -0.684391 -1.199444 0.909964 9 1 0 -0.684391 -1.199444 -0.909964 10 1 0 0.480524 0.960964 -0.946174 11 1 0 0.480524 0.960964 0.946174 12 1 0 -0.771929 6.650647 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 17.2064342 3.1832198 2.8410293 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8258882898 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 2.05D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Alpha Orbitals: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (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") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 4 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 47 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.531D-16 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.336D-14 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.726D-16 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.107D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -189.649073495462 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.205D-14 Matrix for removal 1 Erem= -193.662783371595 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669616784634 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.544D-16 Matrix for removal 5 Erem= -193.669660277609 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 11 Erem= -193.669674676639 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 6 Erem= -193.680708294426 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 17 Erem= -193.680796533944 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 11 Erem= -193.680991473812 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.183D-14 Matrix for removal 7 Erem= -193.682256594040 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.148D-15 Matrix for removal 19 Erem= -193.669090757487 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 16 Erem= -193.682315012981 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681070405743 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 11 Erem= -193.682445461452 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.392D-14 Matrix for removal 8 Erem= -193.682520758481 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.747D-16 Matrix for removal 19 Erem= -193.669312116675 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.792D-16 Matrix for removal 18 Erem= -193.682543516463 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.151D-15 Matrix for removal 19 Erem= -193.681095470997 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 15 Erem= -193.682552843683 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.245D-15 Matrix for removal 19 Erem= -193.682545274202 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315341561 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 11 Erem= -193.682624807937 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095499744 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 10 Erem= -193.682632692601 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.147D-14 Matrix for removal 19 Erem= -193.682545073726 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315326261 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 12 Erem= -193.682730571821 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095503067 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 7 Erem= -193.682773565962 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.208D-14 Matrix for removal 19 Erem= -193.682545076777 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315326400 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 14 Erem= -193.683017235743 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.755D-16 Matrix for removal 19 Erem= -193.681095502262 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -193.683017442524 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.196D-14 Matrix for removal 19 Erem= -193.682545075003 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315327512 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -193.683017443717 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095504115 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 15 Erem= -193.683017446468 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.123D-14 Matrix for removal 19 Erem= -193.682545079680 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315322601 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.792D-16 Matrix for removal 18 Erem= -193.683017437126 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095502324 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 12 Erem= -193.683024425332 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.123D-14 Matrix for removal 19 Erem= -193.682545076679 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315326392 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -193.683017442796 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095502854 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 8 Erem= -193.683142013808 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.368D-15 Matrix for removal 19 Erem= -193.682545077287 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315325818 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.792D-16 Matrix for removal 18 Erem= -193.683017442052 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.755D-16 Matrix for removal 19 Erem= -193.681095502647 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 9 Erem= -193.683308296148 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.123D-15 Matrix for removal 19 Erem= -193.682545076750 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315327153 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -193.683017442735 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095500338 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 6 Erem= -193.683379639779 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.380D-14 Matrix for removal 19 Erem= -193.682545075134 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315329385 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -193.683017444378 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095502646 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -193.683486014923 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.613D-15 Matrix for removal 19 Erem= -193.682545076817 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315326359 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -193.683017442586 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.151D-15 Matrix for removal 19 Erem= -193.681095502935 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -193.686832550865 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.270D-14 Matrix for removal 19 Erem= -193.682545076723 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315326622 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.158D-15 Matrix for removal 18 Erem= -193.683017442769 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095503575 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 16 Erem= -193.686832552246 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.490D-15 Matrix for removal 19 Erem= -193.682545077760 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315325553 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.158D-15 Matrix for removal 18 Erem= -193.683017441562 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095501770 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -193.686832552421 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.172D-14 Matrix for removal 19 Erem= -193.682545074871 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315329038 Crem= 0.000D+00 Restarting incremental Fock formation. EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -193.683017445622 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.681095503371 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 12 Erem= -193.686832552514 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.515D-14 Matrix for removal 19 Erem= -193.682545076946 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315326397 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 18 Erem= -193.683017442312 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.151D-15 Matrix for removal 19 Erem= -193.681095502870 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Matrix for removal 17 Erem= -193.686832551825 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.490D-15 Matrix for removal 19 Erem= -193.682545076492 Crem= 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Matrix for removal 19 Erem= -193.669315326827 Crem= 0.000D+00 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB+HF-LYP) = -193.686832552 A.U. after 129 cycles Convg = 0.1730D-03 -V/T = 1.9975 S**2 = 0.0000 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Convergence failure -- run terminated. Error termination via Lnk1e in f:\GW03\l502.exe at Thu Sep 13 18:43:20 2012. Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
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