Entering Link 1 = C:\G03W\l1.exe PID= 4496. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 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 03, Revision E.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, V. Bakken, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 19-Mar-2011 ****************************************** %chk=H:\Lab\3d Module\boat_opt_freq_fail.chk %mem=250MB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56256 0.17924 0.50589 C -0.56256 -0.17924 -0.50589 H 0.66987 1.27116 0.56162 H 0.24471 -0.15866 1.50366 H -0.24471 0.15866 -1.50366 H -0.66987 -1.27116 -0.56162 C 1.88579 -0.4475 0.14874 H 1.89717 -1.53866 0.11662 C 3.00684 0.22589 -0.13532 H 3.9325 -0.28012 -0.393 H 3.04086 1.31301 -0.11675 C -1.88579 0.4475 -0.14874 H -1.89717 1.53866 -0.11662 C -3.00684 -0.22589 0.13532 H -3.04086 -1.31301 0.11675 H -3.9325 0.28012 0.393 ------------------- chair_opt_freq_fail ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.00684 0.22589 -0.13532 C -3.00684 -0.22589 0.13532 H 3.04086 1.31301 -0.11675 H 3.9325 -0.28012 -0.393 H -3.9325 0.28012 0.393 H -3.04086 -1.31301 0.11675 C 1.88579 -0.4475 0.14874 H 1.89717 -1.53866 0.11662 C 0.56256 0.17924 0.50589 H 0.24471 -0.15866 1.50366 H 0.66987 1.27116 0.56162 C -1.88579 0.4475 -0.14874 H -1.89717 1.53866 -0.11662 C -0.56256 -0.17924 -0.50589 H -0.66987 -1.27116 -0.56162 H -0.24471 0.15866 -1.50366 Iteration 1 RMS(Cart)= 0.10168127 RMS(Int)= 0.81999733 Iteration 2 RMS(Cart)= 0.07427316 RMS(Int)= 0.78923891 Iteration 3 RMS(Cart)= 0.06519136 RMS(Int)= 0.76449563 Iteration 4 RMS(Cart)= 0.06804042 RMS(Int)= 0.74258485 Iteration 5 RMS(Cart)= 0.07405589 RMS(Int)= 0.72203856 Iteration 6 RMS(Cart)= 0.08448127 RMS(Int)= 0.70179654 Iteration 7 RMS(Cart)= 0.08324719 RMS(Int)= 0.68245024 Iteration 8 RMS(Cart)= 0.08131180 RMS(Int)= 0.66475920 Iteration 9 RMS(Cart)= 0.08318502 RMS(Int)= 0.64867919 Iteration 10 RMS(Cart)= 0.08090249 RMS(Int)= 0.63598420 Iteration 11 RMS(Cart)= 0.08015508 RMS(Int)= 0.62723011 Iteration 12 RMS(Cart)= 0.06565924 RMS(Int)= 0.62259993 Iteration 13 RMS(Cart)= 0.04861971 RMS(Int)= 0.62161141 Iteration 14 RMS(Cart)= 0.04104180 RMS(Int)= 0.62106729 Iteration 15 RMS(Cart)= 0.03650885 RMS(Int)= 0.62050096 Iteration 16 RMS(Cart)= 0.03256692 RMS(Int)= 0.61962869 Iteration 17 RMS(Cart)= 0.02932146 RMS(Int)= 0.61845429 Iteration 18 RMS(Cart)= 0.02108951 RMS(Int)= 0.61743010 Iteration 19 RMS(Cart)= 0.01343167 RMS(Int)= 0.61698123 Iteration 20 RMS(Cart)= 0.01244874 RMS(Int)= 0.61703601 Iteration 21 RMS(Cart)= 0.01082264 RMS(Int)= 0.61727852 Iteration 22 RMS(Cart)= 0.00943999 RMS(Int)= 0.61763924 Iteration 23 RMS(Cart)= 0.00847239 RMS(Int)= 0.61808001 Iteration 24 RMS(Cart)= 0.00795850 RMS(Int)= 0.61853928 Iteration 25 RMS(Cart)= 0.00792094 RMS(Int)= 0.61898709 Iteration 26 RMS(Cart)= 0.00815724 RMS(Int)= 0.61940636 Iteration 27 RMS(Cart)= 0.00855272 RMS(Int)= 0.61978313 Iteration 28 RMS(Cart)= 0.00906010 RMS(Int)= 0.62010356 Iteration 29 RMS(Cart)= 0.00954251 RMS(Int)= 0.62035359 Iteration 30 RMS(Cart)= 0.01014400 RMS(Int)= 0.62052292 Iteration 31 RMS(Cart)= 0.01066424 RMS(Int)= 0.62059473 Iteration 32 RMS(Cart)= 0.00999231 RMS(Int)= 0.62055986 Iteration 33 RMS(Cart)= 0.01008298 RMS(Int)= 0.62041347 Iteration 34 RMS(Cart)= 0.01043395 RMS(Int)= 0.62013973 Iteration 35 RMS(Cart)= 0.01095562 RMS(Int)= 0.61971612 Iteration 36 RMS(Cart)= 0.01112823 RMS(Int)= 0.61911420 Iteration 37 RMS(Cart)= 0.01088560 RMS(Int)= 0.61835516 Iteration 38 RMS(Cart)= 0.01070862 RMS(Int)= 0.61744511 Iteration 39 RMS(Cart)= 0.01069517 RMS(Int)= 0.61637180 Iteration 40 RMS(Cart)= 0.01082108 RMS(Int)= 0.61511296 Iteration 41 RMS(Cart)= 0.01116686 RMS(Int)= 0.61365115 Iteration 42 RMS(Cart)= 0.01173746 RMS(Int)= 0.61196075 Iteration 43 RMS(Cart)= 0.01252471 RMS(Int)= 0.61000264 Iteration 44 RMS(Cart)= 0.01353637 RMS(Int)= 0.60772299 Iteration 45 RMS(Cart)= 0.01495545 RMS(Int)= 0.60505514 Iteration 46 RMS(Cart)= 0.01674229 RMS(Int)= 0.60189431 Iteration 47 RMS(Cart)= 0.01899579 RMS(Int)= 0.59814472 Iteration 48 RMS(Cart)= 0.02153366 RMS(Int)= 0.59359159 Iteration 49 RMS(Cart)= 0.02462111 RMS(Int)= 0.58797437 Iteration 50 RMS(Cart)= 0.02865891 RMS(Int)= 0.58098740 Iteration 51 RMS(Cart)= 0.00000000 RMS(Int)= 0.58098740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4874 1.555 6.0367 estimate D2E/DX2 ! ! R2 R(1,3) 1.0934 1.0986 1.0878 estimate D2E/DX2 ! ! R3 R(1,4) 1.0933 1.1003 1.086 estimate D2E/DX2 ! ! R4 R(1,7) 1.467 1.5071 1.3382 estimate D2E/DX2 ! ! R5 R(2,5) 1.0933 1.1003 1.086 estimate D2E/DX2 ! ! R6 R(2,6) 1.0934 1.0986 1.0878 estimate D2E/DX2 ! ! R7 R(2,12) 1.467 1.5071 1.3382 estimate D2E/DX2 ! ! R8 R(7,8) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R9 R(7,9) 1.4216 1.3382 1.5071 estimate D2E/DX2 ! ! R10 R(9,10) 1.0932 1.086 1.1003 estimate D2E/DX2 ! ! R11 R(9,11) 1.0933 1.0878 1.0986 estimate D2E/DX2 ! ! R12 R(12,13) 1.0917 1.0917 1.0917 estimate D2E/DX2 ! ! R13 R(12,14) 1.4216 1.3382 1.5071 estimate D2E/DX2 ! ! R14 R(14,15) 1.0933 1.0878 1.0986 estimate D2E/DX2 ! ! R15 R(14,16) 1.0932 1.086 1.1003 estimate D2E/DX2 ! ! R16 R(9,14) 3.786 6.0367 1.555 estimate D2E/DX2 ! ! A1 A(2,1,3) 112.9093 109.4394 96.0376 estimate D2E/DX2 ! ! A2 A(2,1,4) 126.9689 108.0718 145.5795 estimate D2E/DX2 ! ! A3 A(2,1,7) 1.9573 112.6568 28.1539 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.8148 106.7049 116.299 estimate D2E/DX2 ! ! A5 A(3,1,7) 114.6573 109.8518 121.698 estimate D2E/DX2 ! ! A6 A(4,1,7) 125.32 109.9262 122.0026 estimate D2E/DX2 ! ! A7 A(1,2,5) 126.9689 108.0718 145.5795 estimate D2E/DX2 ! ! A8 A(1,2,6) 112.9093 109.4394 96.0376 estimate D2E/DX2 ! ! A9 A(1,2,12) 1.9573 112.6568 28.1539 estimate D2E/DX2 ! ! A10 A(5,2,6) 119.8148 106.7049 116.299 estimate D2E/DX2 ! ! A11 A(5,2,12) 125.32 109.9262 122.0026 estimate D2E/DX2 ! ! A12 A(6,2,12) 114.6573 109.8518 121.698 estimate D2E/DX2 ! ! A13 A(1,7,8) 115.5831 115.5811 119.2066 estimate D2E/DX2 ! ! A14 A(1,7,9) 121.4787 125.2088 125.2088 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.2625 119.2066 115.5811 estimate D2E/DX2 ! ! A16 A(7,9,10) 118.1099 122.0026 109.9262 estimate D2E/DX2 ! ! A17 A(7,9,11) 122.233 121.698 109.8518 estimate D2E/DX2 ! ! A18 A(10,9,11) 118.8161 116.299 106.7049 estimate D2E/DX2 ! ! A19 A(2,12,13) 115.5831 115.5811 119.2066 estimate D2E/DX2 ! ! A20 A(2,12,14) 121.4788 125.2088 125.2088 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.2625 119.2066 115.5811 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.233 121.698 109.8518 estimate D2E/DX2 ! ! A23 A(12,14,16) 118.1099 122.0026 109.9262 estimate D2E/DX2 ! ! A24 A(15,14,16) 118.8161 116.299 106.7049 estimate D2E/DX2 ! ! A25 A(7,9,14) 19.2942 28.1539 112.6568 estimate D2E/DX2 ! ! A26 A(10,9,14) 135.768 145.5795 108.0718 estimate D2E/DX2 ! ! A27 A(11,9,14) 103.2149 96.0376 109.4394 estimate D2E/DX2 ! ! A28 A(9,14,12) 19.2942 28.1539 112.6568 estimate D2E/DX2 ! ! A29 A(9,14,15) 103.2149 96.0376 109.4394 estimate D2E/DX2 ! ! A30 A(9,14,16) 135.768 145.5795 108.0718 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 6.4381 64.1639 -19.5194 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -26.5509 -57.4829 22.7541 estimate D2E/DX2 ! ! D4 D(4,1,2,5) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) -6.4381 -64.1639 19.5194 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 147.011 58.3532 -137.7266 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -147.011 -58.3532 137.7266 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 26.5509 57.4829 -22.7541 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -145.0335 -60.6213 153.0513 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 53.4714 118.6835 -26.2304 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -171.9726 177.0934 179.9276 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 26.5323 -3.6017 0.646 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 2.7479 59.9677 -0.3091 estimate D2E/DX2 ! ! D15 D(4,1,7,9) -158.7472 -120.7275 -179.5908 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 145.0335 60.6213 -153.0513 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -53.4714 -118.6835 26.2304 estimate D2E/DX2 ! ! D18 D(5,2,12,13) -2.7479 -59.9677 0.3091 estimate D2E/DX2 ! ! D19 D(5,2,12,14) 158.7472 120.7275 179.5908 estimate D2E/DX2 ! ! D20 D(6,2,12,13) 171.9726 -177.0934 -179.9276 estimate D2E/DX2 ! ! D21 D(6,2,12,14) -26.5323 3.6017 -0.646 estimate D2E/DX2 ! ! D22 D(1,7,9,10) 156.9842 -179.5908 -120.7275 estimate D2E/DX2 ! ! D23 D(1,7,9,11) -12.3844 0.646 -3.6017 estimate D2E/DX2 ! ! D24 D(8,7,9,10) -3.66 -0.3091 59.9677 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -173.0285 179.9276 177.0934 estimate D2E/DX2 ! ! D26 D(2,12,14,15) 12.3844 -0.646 3.6017 estimate D2E/DX2 ! ! D27 D(2,12,14,16) -156.9842 179.5908 120.7275 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 173.0285 -179.9276 -177.0934 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 3.66 0.3091 -59.9677 estimate D2E/DX2 ! ! D30 D(1,7,9,14) -1.87 -26.2304 118.6835 estimate D2E/DX2 ! ! D31 D(8,7,9,14) -162.5141 153.0513 -60.6213 estimate D2E/DX2 ! ! D32 D(7,9,14,12) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D33 D(7,9,14,15) 9.1232 -22.7541 57.4829 estimate D2E/DX2 ! ! D34 D(7,9,14,16) -152.8613 137.7266 -58.3532 estimate D2E/DX2 ! ! D35 D(10,9,14,12) 152.8613 -137.7266 58.3532 estimate D2E/DX2 ! ! D36 D(10,9,14,15) -18.0155 19.5194 -64.1639 estimate D2E/DX2 ! ! D37 D(10,9,14,16) 180.0 180.0 180.0 estimate D2E/DX2 ! ! D38 D(11,9,14,12) -9.1232 22.7541 -57.4829 estimate D2E/DX2 ! ! D39 D(11,9,14,15) -180.0 180.0 180.0 estimate D2E/DX2 ! ! D40 D(11,9,14,16) 18.0155 -19.5194 64.1639 estimate D2E/DX2 ! ! D41 D(2,12,14,9) 1.87 26.2304 -118.6835 estimate D2E/DX2 ! ! D42 D(13,12,14,9) 162.5141 -153.0513 60.6213 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609333 0.313667 0.288774 2 6 0 0.609334 -0.313668 -0.288774 3 1 0 -0.781507 1.328341 -0.080507 4 1 0 -1.353689 -0.164690 0.930987 5 1 0 1.353689 0.164690 -0.930987 6 1 0 0.781507 -1.328341 0.080507 7 6 0 0.596326 -0.333674 -0.239878 8 1 0 0.711709 -1.390378 0.008991 9 6 0 1.715798 0.425844 -0.676848 10 1 0 2.693845 -0.062282 -0.695437 11 1 0 1.663723 1.507521 -0.827340 12 6 0 -0.596326 0.333674 0.239878 13 1 0 -0.711708 1.390378 -0.008991 14 6 0 -1.715798 -0.425844 0.676847 15 1 0 -1.663723 -1.507521 0.827340 16 1 0 -2.693845 0.062282 0.695437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487367 0.000000 3 H 1.093423 2.161945 0.000000 4 H 1.093311 2.315917 1.891998 0.000000 5 H 2.315917 1.093311 2.576133 3.302324 0.000000 6 H 2.161945 1.093423 3.086567 2.576133 1.891998 7 C 1.467017 0.054408 2.164744 2.280798 1.139999 8 H 2.174213 1.121807 3.103085 2.572597 1.927157 9 C 2.520167 1.386269 2.721517 3.515055 0.513722 10 H 3.467131 2.138635 3.793421 4.363288 1.379499 11 H 2.799604 2.172215 2.563009 3.872052 1.382048 12 C 0.054408 1.467017 1.061273 1.140000 2.280798 13 H 1.121807 2.174213 0.117623 1.927158 2.572597 14 C 1.386269 2.520167 2.126887 0.513722 3.515055 15 H 2.172215 2.799604 3.105576 1.382048 3.872052 16 H 2.138635 3.467131 2.421163 1.379499 4.363288 6 7 8 9 10 6 H 0.000000 7 C 1.061273 0.000000 8 H 0.117623 1.091729 0.000000 9 C 2.126888 1.421629 2.185688 0.000000 10 H 2.421164 2.163510 2.487755 1.093247 0.000000 11 H 3.105576 2.207815 3.162847 1.093336 1.882241 12 C 2.164744 1.448426 2.176377 2.488935 3.443373 13 H 3.103085 2.176377 3.123947 2.696135 3.765531 14 C 2.721517 2.488935 2.696135 3.785989 4.632526 15 H 2.563009 2.761284 2.515173 4.173924 4.836938 16 H 3.793421 3.443373 3.765532 4.632526 5.565722 11 12 13 14 15 11 H 0.000000 12 C 2.761284 0.000000 13 H 2.515172 1.091729 0.000000 14 C 4.173924 1.421629 2.185688 0.000000 15 H 4.785430 2.207815 3.162847 1.093336 0.000000 16 H 4.836938 2.163510 2.487755 1.093247 1.882241 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.609333 0.313667 0.288774 2 6 0 0.609333 -0.313667 -0.288774 3 1 0 -0.781507 1.328341 -0.080507 4 1 0 -1.353689 -0.164690 0.930987 5 1 0 1.353689 0.164690 -0.930987 6 1 0 0.781507 -1.328341 0.080507 7 6 0 0.596326 -0.333674 -0.239878 8 1 0 0.711709 -1.390378 0.008991 9 6 0 1.715798 0.425844 -0.676848 10 1 0 2.693845 -0.062282 -0.695437 11 1 0 1.663723 1.507521 -0.827340 12 6 0 -0.596326 0.333674 0.239878 13 1 0 -0.711709 1.390378 -0.008991 14 6 0 -1.715798 -0.425844 0.676848 15 1 0 -1.663723 -1.507521 0.827340 16 1 0 -2.693845 0.062282 0.695437 --------------------------------------------------------------------- Rotational constants (GHZ): 23.5424312 3.7834845 3.2942628 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 970.7745661503 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 72 1.00D-06 NBFU= 36 36 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Spurious integrated density or basis function: NE= 46 NElCor= 0 El error=1.01D-01 rel=2.20D-03 Tolerance=1.00D-03 Shell 15 absolute error=1.23D-02 Tolerance=1.20D-02 Shell 15 signed error=1.23D-02 Tolerance=1.00D-01 Inaccurate quadrature in CalDSu. Error termination via Lnk1e in C:\G03W\l401.exe at Sat Mar 19 14:42:53 2011. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1