Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/306971.kestrel.chem.wisc.edu/Gau-67615.inp" -scrdir="/scratch/306971.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 67616. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 11-Apr-2024 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=88GB ---------------------------------------------------------------------- #N MP2/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2,29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/5=1,11=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/9=10/99; ------------------------------------ C14H11O3N exo transition state (MP2) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 O 4 B4 3 A3 1 D2 0 C 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 C 3 B9 1 A8 2 D7 0 C 10 B10 3 A9 1 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 3 A13 1 D12 0 H 15 B15 10 A14 3 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 C 21 B22 22 A21 1 D20 0 H 23 B23 21 A22 22 D21 0 O 23 B24 21 A23 22 D22 0 C 25 B25 23 A24 21 D23 0 C 21 B26 22 A25 23 D24 0 H 27 B27 21 A26 22 D25 0 H 26 B28 27 A27 21 D26 0 Variables: B1 1.20894 B2 1.41117 B3 1.41065 B4 1.20856 B5 1.49174 B6 1.07892 B7 1.4897 B8 1.07884 B9 1.42542 B10 1.39368 B11 1.38972 B12 1.39066 B13 1.39112 B14 1.39379 B15 1.08089 B16 1.08337 B17 1.08334 B18 1.08336 B19 1.08053 B20 4.2488 B21 1.07874 B22 1.42065 B23 1.0792 B24 1.36945 B25 1.3681 B26 1.36994 B27 1.07875 B28 1.07912 A1 125.41361 A2 110.45124 A3 125.35185 A4 127.76196 A5 117.59292 A6 127.71834 A7 117.72412 A8 124.84436 A9 119.94449 A10 119.66017 A11 120.43441 A12 119.63986 A13 119.9065 A14 119.87293 A15 119.45424 A16 120.18897 A17 119.40758 A18 119.82662 A19 133.44559 A20 142.86837 A21 125.39 A22 128.51287 A23 108.00827 A24 103.66957 A25 128.09741 A26 128.10312 A27 128.71075 D1 175.41881 D2 -175.39391 D3 179.79848 D4 29.07898 D5 -179.53096 D6 -28.2302 D7 -5.24488 D8 46.10092 D9 -179.78081 D10 -0.57861 D11 0.274 D12 -134.0031 D13 -0.3593 D14 179.67555 D15 -179.68691 D16 179.67657 D17 -0.60114 D18 -140.92687 D19 -130.18861 D20 73.61298 D21 23.17274 D22 170.24948 D23 28.01428 D24 -170.36937 D25 -0.02633 D26 165.12164 Add virtual bond connecting atoms C23 and C6 Dist= 4.00D+00. Add virtual bond connecting atoms C26 and C8 Dist= 4.02D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2089 estimate D2E/DX2 ! ! R2 R(1,3) 1.4112 estimate D2E/DX2 ! ! R3 R(1,8) 1.4897 estimate D2E/DX2 ! ! R4 R(3,4) 1.4106 estimate D2E/DX2 ! ! R5 R(3,10) 1.4254 estimate D2E/DX2 ! ! R6 R(4,5) 1.2086 estimate D2E/DX2 ! ! R7 R(4,6) 1.4917 estimate D2E/DX2 ! ! R8 R(6,7) 1.0789 estimate D2E/DX2 ! ! R9 R(6,8) 1.4075 estimate D2E/DX2 ! ! R10 R(6,23) 2.1157 estimate D2E/DX2 ! ! R11 R(8,9) 1.0788 estimate D2E/DX2 ! ! R12 R(8,26) 2.1283 estimate D2E/DX2 ! ! R13 R(10,11) 1.3937 estimate D2E/DX2 ! ! R14 R(10,15) 1.3938 estimate D2E/DX2 ! ! R15 R(11,12) 1.3897 estimate D2E/DX2 ! ! R16 R(11,20) 1.0805 estimate D2E/DX2 ! ! R17 R(12,13) 1.3907 estimate D2E/DX2 ! ! R18 R(12,19) 1.0834 estimate D2E/DX2 ! ! R19 R(13,14) 1.3911 estimate D2E/DX2 ! ! R20 R(13,18) 1.0833 estimate D2E/DX2 ! ! R21 R(14,15) 1.389 estimate D2E/DX2 ! ! R22 R(14,17) 1.0834 estimate D2E/DX2 ! ! R23 R(15,16) 1.0809 estimate D2E/DX2 ! ! R24 R(21,22) 1.0787 estimate D2E/DX2 ! ! R25 R(21,23) 1.4206 estimate D2E/DX2 ! ! R26 R(21,27) 1.3699 estimate D2E/DX2 ! ! R27 R(23,24) 1.0792 estimate D2E/DX2 ! ! R28 R(23,25) 1.3694 estimate D2E/DX2 ! ! R29 R(25,26) 1.3681 estimate D2E/DX2 ! ! R30 R(26,27) 1.4203 estimate D2E/DX2 ! ! R31 R(26,29) 1.0791 estimate D2E/DX2 ! ! R32 R(27,28) 1.0787 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.4136 estimate D2E/DX2 ! ! A2 A(2,1,8) 127.7183 estimate D2E/DX2 ! ! A3 A(3,1,8) 106.8668 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.4512 estimate D2E/DX2 ! ! A5 A(1,3,10) 124.8444 estimate D2E/DX2 ! ! A6 A(4,3,10) 124.7008 estimate D2E/DX2 ! ! A7 A(3,4,5) 125.3519 estimate D2E/DX2 ! ! A8 A(3,4,6) 106.8859 estimate D2E/DX2 ! ! A9 A(5,4,6) 127.762 estimate D2E/DX2 ! ! A10 A(4,6,7) 117.5929 estimate D2E/DX2 ! ! A11 A(4,6,8) 107.7042 estimate D2E/DX2 ! ! A12 A(4,6,23) 99.7942 estimate D2E/DX2 ! ! A13 A(7,6,8) 125.3515 estimate D2E/DX2 ! ! A14 A(7,6,23) 100.4469 estimate D2E/DX2 ! ! A15 A(8,6,23) 100.3106 estimate D2E/DX2 ! ! A16 A(1,8,6) 107.8536 estimate D2E/DX2 ! ! A17 A(1,8,9) 117.7241 estimate D2E/DX2 ! ! A18 A(1,8,26) 99.6018 estimate D2E/DX2 ! ! A19 A(6,8,9) 125.4149 estimate D2E/DX2 ! ! A20 A(6,8,26) 99.9028 estimate D2E/DX2 ! ! A21 A(9,8,26) 100.45 estimate D2E/DX2 ! ! A22 A(3,10,11) 119.9445 estimate D2E/DX2 ! ! A23 A(3,10,15) 119.9065 estimate D2E/DX2 ! ! A24 A(11,10,15) 120.1489 estimate D2E/DX2 ! ! A25 A(10,11,12) 119.6602 estimate D2E/DX2 ! ! A26 A(10,11,20) 119.8266 estimate D2E/DX2 ! ! A27 A(12,11,20) 120.5081 estimate D2E/DX2 ! ! A28 A(11,12,13) 120.4344 estimate D2E/DX2 ! ! A29 A(11,12,19) 119.4076 estimate D2E/DX2 ! ! A30 A(13,12,19) 120.1575 estimate D2E/DX2 ! ! A31 A(12,13,14) 119.6399 estimate D2E/DX2 ! ! A32 A(12,13,18) 120.189 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.1712 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.3824 estimate D2E/DX2 ! ! A35 A(13,14,17) 120.163 estimate D2E/DX2 ! ! A36 A(15,14,17) 119.4542 estimate D2E/DX2 ! ! A37 A(10,15,14) 119.7307 estimate D2E/DX2 ! ! A38 A(10,15,16) 119.8729 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.3927 estimate D2E/DX2 ! ! A40 A(22,21,23) 125.39 estimate D2E/DX2 ! ! A41 A(22,21,27) 128.0974 estimate D2E/DX2 ! ! A42 A(23,21,27) 105.973 estimate D2E/DX2 ! ! A43 A(6,23,21) 98.2296 estimate D2E/DX2 ! ! A44 A(6,23,24) 106.0767 estimate D2E/DX2 ! ! A45 A(6,23,25) 91.897 estimate D2E/DX2 ! ! A46 A(21,23,24) 128.5129 estimate D2E/DX2 ! ! A47 A(21,23,25) 108.0083 estimate D2E/DX2 ! ! A48 A(24,23,25) 115.6022 estimate D2E/DX2 ! ! A49 A(23,25,26) 103.6696 estimate D2E/DX2 ! ! A50 A(8,26,25) 91.8431 estimate D2E/DX2 ! ! A51 A(8,26,27) 97.6606 estimate D2E/DX2 ! ! A52 A(8,26,29) 106.171 estimate D2E/DX2 ! ! A53 A(25,26,27) 108.0644 estimate D2E/DX2 ! ! A54 A(25,26,29) 115.6341 estimate D2E/DX2 ! ! A55 A(27,26,29) 128.7108 estimate D2E/DX2 ! ! A56 A(21,27,26) 105.9988 estimate D2E/DX2 ! ! A57 A(21,27,28) 128.1031 estimate D2E/DX2 ! ! A58 A(26,27,28) 125.3738 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 175.4188 estimate D2E/DX2 ! ! D2 D(2,1,3,10) -5.2449 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -4.9689 estimate D2E/DX2 ! ! D4 D(8,1,3,10) 174.3674 estimate D2E/DX2 ! ! D5 D(2,1,8,6) -177.2168 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -28.2302 estimate D2E/DX2 ! ! D7 D(2,1,8,26) 79.0304 estimate D2E/DX2 ! ! D8 D(3,1,8,6) 3.1827 estimate D2E/DX2 ! ! D9 D(3,1,8,9) 152.1692 estimate D2E/DX2 ! ! D10 D(3,1,8,26) -100.5702 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -175.3939 estimate D2E/DX2 ! ! D12 D(1,3,4,6) 4.7726 estimate D2E/DX2 ! ! D13 D(10,3,4,5) 5.2686 estimate D2E/DX2 ! ! D14 D(10,3,4,6) -174.5649 estimate D2E/DX2 ! ! D15 D(1,3,10,11) 46.1009 estimate D2E/DX2 ! ! D16 D(1,3,10,15) -134.0031 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -134.6555 estimate D2E/DX2 ! ! D18 D(4,3,10,15) 45.2405 estimate D2E/DX2 ! ! D19 D(3,4,6,7) -151.0928 estimate D2E/DX2 ! ! D20 D(3,4,6,8) -2.6479 estimate D2E/DX2 ! ! D21 D(3,4,6,23) 101.5793 estimate D2E/DX2 ! ! D22 D(5,4,6,7) 29.079 estimate D2E/DX2 ! ! D23 D(5,4,6,8) 177.5238 estimate D2E/DX2 ! ! D24 D(5,4,6,23) -78.2489 estimate D2E/DX2 ! ! D25 D(4,6,8,1) -0.3255 estimate D2E/DX2 ! ! D26 D(4,6,8,9) -146.295 estimate D2E/DX2 ! ! D27 D(4,6,8,26) 103.2143 estimate D2E/DX2 ! ! D28 D(7,6,8,1) 145.0188 estimate D2E/DX2 ! ! D29 D(7,6,8,9) -0.9508 estimate D2E/DX2 ! ! D30 D(7,6,8,26) -111.4415 estimate D2E/DX2 ! ! D31 D(23,6,8,1) -104.1867 estimate D2E/DX2 ! ! D32 D(23,6,8,9) 109.8438 estimate D2E/DX2 ! ! D33 D(23,6,8,26) -0.647 estimate D2E/DX2 ! ! D34 D(4,6,23,21) 178.3785 estimate D2E/DX2 ! ! D35 D(4,6,23,24) 44.235 estimate D2E/DX2 ! ! D36 D(4,6,23,25) -73.1199 estimate D2E/DX2 ! ! D37 D(7,6,23,21) 57.7287 estimate D2E/DX2 ! ! D38 D(7,6,23,24) -76.4148 estimate D2E/DX2 ! ! D39 D(7,6,23,25) 166.2304 estimate D2E/DX2 ! ! D40 D(8,6,23,21) -71.4354 estimate D2E/DX2 ! ! D41 D(8,6,23,24) 154.4211 estimate D2E/DX2 ! ! D42 D(8,6,23,25) 37.0663 estimate D2E/DX2 ! ! D43 D(1,8,26,25) 74.4529 estimate D2E/DX2 ! ! D44 D(1,8,26,27) -177.0432 estimate D2E/DX2 ! ! D45 D(1,8,26,29) -42.9347 estimate D2E/DX2 ! ! D46 D(6,8,26,25) -35.7397 estimate D2E/DX2 ! ! D47 D(6,8,26,27) 72.7641 estimate D2E/DX2 ! ! D48 D(6,8,26,29) -153.1273 estimate D2E/DX2 ! ! D49 D(9,8,26,25) -164.8177 estimate D2E/DX2 ! ! D50 D(9,8,26,27) -56.3139 estimate D2E/DX2 ! ! D51 D(9,8,26,29) 77.7946 estimate D2E/DX2 ! ! D52 D(3,10,11,12) -179.7808 estimate D2E/DX2 ! ! D53 D(3,10,11,20) -0.6011 estimate D2E/DX2 ! ! D54 D(15,10,11,12) 0.3235 estimate D2E/DX2 ! ! D55 D(15,10,11,20) 179.5031 estimate D2E/DX2 ! ! D56 D(3,10,15,14) -179.6623 estimate D2E/DX2 ! ! D57 D(3,10,15,16) -0.3593 estimate D2E/DX2 ! ! D58 D(11,10,15,14) 0.2334 estimate D2E/DX2 ! ! D59 D(11,10,15,16) 179.5365 estimate D2E/DX2 ! ! D60 D(10,11,12,13) -0.5786 estimate D2E/DX2 ! ! D61 D(10,11,12,19) 179.6766 estimate D2E/DX2 ! ! D62 D(20,11,12,13) -179.7526 estimate D2E/DX2 ! ! D63 D(20,11,12,19) 0.5026 estimate D2E/DX2 ! ! D64 D(11,12,13,14) 0.274 estimate D2E/DX2 ! ! D65 D(11,12,13,18) -179.6869 estimate D2E/DX2 ! ! D66 D(19,12,13,14) -179.9831 estimate D2E/DX2 ! ! D67 D(19,12,13,18) 0.056 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 0.2896 estimate D2E/DX2 ! ! D69 D(12,13,14,17) -179.9291 estimate D2E/DX2 ! ! D70 D(18,13,14,15) -179.7495 estimate D2E/DX2 ! ! D71 D(18,13,14,17) 0.0318 estimate D2E/DX2 ! ! D72 D(13,14,15,10) -0.5416 estimate D2E/DX2 ! ! D73 D(13,14,15,16) -179.8409 estimate D2E/DX2 ! ! D74 D(17,14,15,10) 179.6756 estimate D2E/DX2 ! ! D75 D(17,14,15,16) 0.3762 estimate D2E/DX2 ! ! D76 D(22,21,23,6) -95.0362 estimate D2E/DX2 ! ! D77 D(22,21,23,24) 23.1727 estimate D2E/DX2 ! ! D78 D(22,21,23,25) 170.2495 estimate D2E/DX2 ! ! D79 D(27,21,23,6) 77.0928 estimate D2E/DX2 ! ! D80 D(27,21,23,24) -164.6982 estimate D2E/DX2 ! ! D81 D(27,21,23,25) -17.6215 estimate D2E/DX2 ! ! D82 D(22,21,27,26) 171.9322 estimate D2E/DX2 ! ! D83 D(22,21,27,28) -0.0263 estimate D2E/DX2 ! ! D84 D(23,21,27,26) 0.0877 estimate D2E/DX2 ! ! D85 D(23,21,27,28) -171.8708 estimate D2E/DX2 ! ! D86 D(6,23,25,26) -71.2717 estimate D2E/DX2 ! ! D87 D(21,23,25,26) 28.0143 estimate D2E/DX2 ! ! D88 D(24,23,25,26) 179.877 estimate D2E/DX2 ! ! D89 D(23,25,26,8) 70.7049 estimate D2E/DX2 ! ! D90 D(23,25,26,27) -27.9675 estimate D2E/DX2 ! ! D91 D(23,25,26,29) 179.6409 estimate D2E/DX2 ! ! D92 D(8,26,27,21) -76.9784 estimate D2E/DX2 ! ! D93 D(8,26,27,28) 95.2629 estimate D2E/DX2 ! ! D94 D(25,26,27,21) 17.4956 estimate D2E/DX2 ! ! D95 D(25,26,27,28) -170.2632 estimate D2E/DX2 ! ! D96 D(29,26,27,21) 165.1216 estimate D2E/DX2 ! ! D97 D(29,26,27,28) -22.6371 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 174. 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 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.208939 3 7 0 1.150093 0.000000 -0.817739 4 6 0 0.788333 -0.105569 -2.177117 5 8 0 1.561259 -0.209385 -3.100390 6 6 0 -0.701608 -0.059311 -2.233846 7 1 0 -1.187105 -0.577382 -3.046230 8 6 0 -1.178354 0.009646 -0.911369 9 1 0 -2.093782 -0.434598 -0.552850 10 6 0 2.488897 0.106940 -0.340243 11 6 0 2.904375 -0.663667 0.744135 12 6 0 4.209682 -0.551348 1.207693 13 6 0 5.104755 0.314881 0.589295 14 6 0 4.685997 1.076785 -0.496688 15 6 0 3.380231 0.980653 -0.960556 16 1 0 3.055392 1.570666 -1.805948 17 1 0 5.376535 1.753459 -0.985524 18 1 0 6.122817 0.395556 0.950784 19 1 0 4.526783 -1.148435 2.054223 20 1 0 2.206792 -1.333385 1.226203 21 6 0 -2.394816 1.944350 -2.921750 22 1 0 -2.968783 1.769588 -3.818246 23 6 0 -0.976491 1.948759 -2.840660 24 1 0 -0.258944 2.124094 -3.627462 25 8 0 -0.624626 2.418577 -1.603388 26 6 0 -1.686569 2.073972 -0.812680 27 6 0 -2.846473 2.022725 -1.630778 28 1 0 -3.859336 1.924518 -1.272781 29 1 0 -1.605348 2.354145 0.226259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208939 0.000000 3 N 1.411173 2.330266 0.000000 4 C 2.317855 3.478216 1.410646 0.000000 5 O 3.477613 4.588212 2.328819 1.208564 0.000000 6 C 2.342187 3.514049 2.331881 1.491737 2.427753 7 H 3.319956 4.455227 3.280554 2.209145 2.773421 8 C 1.489700 2.425761 2.330349 2.341634 3.513584 9 H 2.208719 2.770685 3.283559 3.324618 4.460943 10 C 2.514321 2.933600 1.425425 2.512207 2.928991 11 C 3.070763 3.015277 2.440782 3.650044 4.097647 12 C 4.414060 4.245634 3.710451 4.833351 5.068596 13 C 5.148295 5.151857 4.209305 5.144056 5.142469 14 C 4.833708 5.101686 3.710143 4.406085 4.265851 15 C 3.648330 4.134532 2.440409 3.062325 3.050203 16 H 3.881219 4.570772 2.659645 2.843781 2.660187 17 H 5.740471 6.066087 4.578819 5.091904 4.783487 18 H 6.208812 6.141010 5.292649 6.204161 6.130724 19 H 5.102009 4.746069 4.579204 5.741761 6.020480 20 H 2.855069 2.578399 2.659366 3.886147 4.516580 21 C 4.248796 5.155408 4.557822 3.858638 4.507885 22 H 5.150157 6.100632 5.394406 4.508374 4.995291 23 C 3.580579 4.598962 3.523099 2.788397 3.341440 24 H 4.211569 5.288630 3.793640 2.858616 3.006006 25 O 2.968253 3.761497 3.101030 2.949056 3.731662 26 C 2.793980 3.351540 3.513977 3.568925 4.582109 27 C 3.853993 4.500868 4.552470 4.247344 5.154627 28 H 4.496467 4.975659 5.385648 5.151689 6.105453 29 H 2.858380 3.014100 3.771523 4.190002 5.259818 6 7 8 9 10 6 C 0.000000 7 H 1.078922 0.000000 8 C 1.407476 2.214116 0.000000 9 H 2.214665 2.656952 1.078840 0.000000 10 C 3.713851 4.615588 3.712732 4.619459 0.000000 11 C 4.715584 5.578040 4.456762 5.168773 1.393676 12 C 6.017230 6.871816 5.816878 6.545746 2.406356 13 C 6.467147 7.321248 6.467041 7.327014 2.783881 14 C 5.773622 6.612848 5.975062 6.946426 2.406725 15 C 4.400477 5.257192 4.661113 5.668684 1.393786 16 H 4.117641 4.914386 4.600181 5.666156 2.147488 17 H 6.464384 7.263656 6.783285 7.796181 3.386129 18 H 7.544637 8.387950 7.544776 8.394199 3.867225 19 H 6.849073 7.680445 6.533336 7.151103 3.385619 20 H 4.696167 5.508517 4.222814 4.740018 2.146595 21 C 2.711978 2.798784 3.043762 3.370713 5.821590 22 H 3.315913 3.046088 3.840959 4.035701 6.681854 23 C 2.115686 2.543227 2.742822 3.487522 4.653310 24 H 2.627808 2.915010 3.562775 4.400770 4.735541 25 O 2.557994 3.372528 2.566798 3.376782 4.078385 26 C 2.746044 3.502554 2.128253 2.554654 4.639712 27 C 3.049428 3.393753 2.711578 2.786918 5.813939 28 H 3.851035 4.067609 3.314365 3.033301 6.668829 29 H 3.562813 4.413385 2.640681 2.936438 4.704646 11 12 13 14 15 11 C 0.000000 12 C 1.389721 0.000000 13 C 2.413131 1.390657 0.000000 14 C 2.782623 2.404706 1.391120 0.000000 15 C 2.415823 2.781424 2.412316 1.389043 0.000000 16 H 3.393814 3.862300 3.393239 2.148710 1.080890 17 H 3.865979 3.388788 2.150215 1.083370 2.140813 18 H 3.394558 2.150051 1.083344 2.150279 3.393721 19 H 2.140919 1.083365 2.149735 3.388820 3.864776 20 H 1.080525 2.150231 3.394204 3.863125 3.393177 21 C 6.951396 8.179255 8.439560 7.534687 6.174639 22 H 7.824963 9.065162 9.312604 8.373075 7.007053 23 C 5.893781 7.038188 7.170474 6.190179 4.842835 24 H 6.073637 7.106711 7.058580 5.945674 4.654400 25 O 5.240701 6.331916 6.485306 5.588194 4.303457 26 C 5.567325 6.763134 7.154160 6.457850 5.185526 27 C 6.777106 8.029451 8.430152 7.675875 6.348776 28 H 7.517609 8.797256 9.295869 8.622278 7.307510 29 H 5.450962 6.574167 7.022525 6.460288 5.305752 16 17 18 19 20 16 H 0.000000 17 H 2.468647 0.000000 18 H 4.288305 2.479945 0.000000 19 H 4.945647 4.287555 2.479680 0.000000 20 H 4.283407 4.946475 4.289563 2.470260 0.000000 21 C 5.575789 8.011199 9.483953 9.068306 7.008841 22 H 6.354494 8.812997 10.358031 9.959130 7.865207 23 C 4.179672 6.621224 8.196808 7.989901 6.119243 24 H 3.822174 6.235049 8.042081 8.117523 6.449192 25 O 3.781867 6.069438 7.492957 7.255254 5.486413 26 C 4.870944 7.072485 8.180061 7.563649 5.561059 27 C 5.921744 8.252679 9.474192 8.831783 6.705318 28 H 6.944274 9.241920 10.340472 9.530949 7.325077 29 H 5.144531 7.111676 8.005345 7.294693 5.397237 21 22 23 24 25 21 C 0.000000 22 H 1.078742 0.000000 23 C 1.420649 2.226433 0.000000 24 H 2.256610 2.739580 1.079200 0.000000 25 O 2.257553 3.289659 1.369446 2.077817 0.000000 26 C 2.228585 3.281790 2.152346 3.156521 1.368099 27 C 1.369943 2.205460 2.228479 3.269913 2.257001 28 H 2.205518 2.701200 3.281711 4.306643 3.288882 29 H 3.271262 4.307979 3.156865 4.088630 2.076915 26 27 28 29 26 C 0.000000 27 C 1.420312 0.000000 28 H 2.225970 1.078748 0.000000 29 H 1.079115 2.258056 2.740833 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.293213 1.353621 0.377757 2 8 0 0.132213 2.414011 -0.017362 3 7 0 0.463967 0.171681 0.523039 4 6 0 -0.319322 -0.847089 1.104836 5 8 0 0.081405 -1.942253 1.422108 6 6 0 -1.703416 -0.306866 1.237961 7 1 0 -2.313796 -0.688763 2.041493 8 6 0 -1.686716 1.027832 0.791540 9 1 0 -2.292294 1.827503 1.188652 10 6 0 1.824329 0.021813 0.124554 11 6 0 2.756864 1.005149 0.449765 12 6 0 4.080675 0.855193 0.054337 13 6 0 4.481327 -0.273759 -0.651971 14 6 0 3.547207 -1.254918 -0.968137 15 6 0 2.219226 -1.109251 -0.587760 16 1 0 1.493791 -1.872701 -0.831095 17 1 0 3.850283 -2.138374 -1.517083 18 1 0 5.515361 -0.388969 -0.953857 19 1 0 4.801072 1.624604 0.304764 20 1 0 2.443439 1.883709 0.995138 21 6 0 -3.934880 -0.746327 -0.239289 22 1 0 -4.732512 -1.255389 0.278711 23 6 0 -2.618685 -1.249403 -0.420362 24 1 0 -2.283082 -2.274964 -0.403975 25 8 0 -1.969341 -0.428305 -1.303273 26 6 0 -2.578379 0.783778 -1.125446 27 6 0 -3.908590 0.548154 -0.686918 28 1 0 -4.680766 1.296894 -0.604270 29 1 0 -2.202042 1.589500 -1.736733 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0329837 0.2873088 0.2638659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1286.7822821530 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.02D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.736328369 A.U. after 17 cycles NFock= 17 Conv=0.56D-08 -V/T= 2.0012 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 552 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 534 NOA= 45 NOB= 45 NVA= 489 NVB= 489 **** Warning!!: The largest alpha MO coefficient is 0.17927907D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 19998329232 words. Actual scratch disk usage= 15831186832 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1382092637D+00 E2= -0.3906427486D+00 alpha-beta T2 = 0.6867826443D+00 E2= -0.2078355582D+01 beta-beta T2 = 0.1382092637D+00 E2= -0.3906427486D+00 ANorm= 0.1401142809D+01 E2 = -0.2859641079D+01 EUMP2 = -0.81859596944764D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.74D-03 Max=1.12D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.85D-04 Max=1.97D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.68D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.46D-05 Max=2.75D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.91D-05 Max=1.82D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.18D-05 Max=3.39D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.08D-06 Max=8.59D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.57D-06 Max=4.93D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.37D-07 Max=2.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.62D-07 Max=4.44D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.79D-08 Max=2.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=6.21D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.57D-09 Max=1.67D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.25D-09 Max=1.00D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.00D-09 Max=2.51D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.02D-10 Max=1.75D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.62D-10 Max=4.95D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.25D-11 Max=3.22D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.42D-11 Max=7.41D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63641 -20.54569 -20.54566 -15.61341 -11.37301 Alpha occ. eigenvalues -- -11.37288 -11.34114 -11.34086 -11.27964 -11.26927 Alpha occ. eigenvalues -- -11.26785 -11.26596 -11.26452 -11.23327 -11.23251 Alpha occ. eigenvalues -- -11.23192 -11.23127 -11.23020 -1.48602 -1.41759 Alpha occ. eigenvalues -- -1.39747 -1.27882 -1.15711 -1.12908 -1.09420 Alpha occ. eigenvalues -- -1.03342 -1.01713 -1.00265 -0.92019 -0.85608 Alpha occ. eigenvalues -- -0.84206 -0.82658 -0.82580 -0.80104 -0.77275 Alpha occ. eigenvalues -- -0.76225 -0.70400 -0.69712 -0.68302 -0.65408 Alpha occ. eigenvalues -- -0.64852 -0.63716 -0.63633 -0.61383 -0.61250 Alpha occ. eigenvalues -- -0.60431 -0.60071 -0.59407 -0.58750 -0.58104 Alpha occ. eigenvalues -- -0.56631 -0.54429 -0.51824 -0.50802 -0.49915 Alpha occ. eigenvalues -- -0.46245 -0.44664 -0.43391 -0.42445 -0.36490 Alpha occ. eigenvalues -- -0.35969 -0.33356 -0.31899 Alpha virt. eigenvalues -- 0.05128 0.05867 0.06467 0.06810 0.06969 Alpha virt. eigenvalues -- 0.07909 0.08408 0.08588 0.09103 0.09862 Alpha virt. eigenvalues -- 0.10133 0.10605 0.11344 0.11617 0.11827 Alpha virt. eigenvalues -- 0.12221 0.12532 0.13259 0.14334 0.14477 Alpha virt. eigenvalues -- 0.14804 0.15086 0.15264 0.16046 0.16194 Alpha virt. eigenvalues -- 0.17189 0.17491 0.18772 0.19142 0.19494 Alpha virt. eigenvalues -- 0.20231 0.20260 0.20602 0.20884 0.21440 Alpha virt. eigenvalues -- 0.21811 0.22618 0.22741 0.23242 0.23891 Alpha virt. eigenvalues -- 0.24113 0.24426 0.24814 0.25359 0.25550 Alpha virt. eigenvalues -- 0.25891 0.26138 0.26467 0.26867 0.27707 Alpha virt. eigenvalues -- 0.28013 0.28209 0.28793 0.29160 0.29647 Alpha virt. eigenvalues -- 0.29990 0.30226 0.30914 0.31048 0.31570 Alpha virt. eigenvalues -- 0.32670 0.32973 0.33421 0.33796 0.33989 Alpha virt. eigenvalues -- 0.34628 0.35347 0.35469 0.35774 0.36422 Alpha virt. eigenvalues -- 0.36996 0.37217 0.38174 0.38599 0.39231 Alpha virt. eigenvalues -- 0.39920 0.40184 0.41658 0.42423 0.42571 Alpha virt. eigenvalues -- 0.43269 0.43706 0.44098 0.44316 0.45226 Alpha virt. eigenvalues -- 0.45847 0.46359 0.47067 0.47407 0.47711 Alpha virt. eigenvalues -- 0.48551 0.49522 0.50736 0.50937 0.51322 Alpha virt. eigenvalues -- 0.52322 0.52612 0.53366 0.54359 0.55755 Alpha virt. eigenvalues -- 0.56324 0.56845 0.58102 0.59224 0.59677 Alpha virt. eigenvalues -- 0.60509 0.61095 0.63148 0.65121 0.67001 Alpha virt. eigenvalues -- 0.67698 0.68405 0.68727 0.68980 0.69881 Alpha virt. eigenvalues -- 0.70438 0.71433 0.71729 0.72819 0.73487 Alpha virt. eigenvalues -- 0.73675 0.75099 0.75201 0.75729 0.77226 Alpha virt. eigenvalues -- 0.77773 0.78139 0.78301 0.78814 0.79836 Alpha virt. eigenvalues -- 0.80465 0.80672 0.81549 0.82576 0.82758 Alpha virt. eigenvalues -- 0.83320 0.83621 0.83980 0.84616 0.84798 Alpha virt. eigenvalues -- 0.85233 0.86452 0.87239 0.87962 0.88316 Alpha virt. eigenvalues -- 0.88651 0.89652 0.90648 0.91102 0.91997 Alpha virt. eigenvalues -- 0.92405 0.93257 0.94113 0.95230 0.95642 Alpha virt. eigenvalues -- 0.96965 0.97228 0.97777 0.98184 0.98379 Alpha virt. eigenvalues -- 0.98912 0.99587 1.00091 1.00916 1.01497 Alpha virt. eigenvalues -- 1.02045 1.03395 1.03874 1.04476 1.04910 Alpha virt. eigenvalues -- 1.05846 1.06445 1.06932 1.07837 1.08865 Alpha virt. eigenvalues -- 1.10092 1.10418 1.11562 1.13958 1.15284 Alpha virt. eigenvalues -- 1.15654 1.16904 1.17564 1.19148 1.21088 Alpha virt. eigenvalues -- 1.22913 1.23150 1.23497 1.25110 1.27624 Alpha virt. eigenvalues -- 1.28569 1.29266 1.30324 1.31603 1.33318 Alpha virt. eigenvalues -- 1.33748 1.35085 1.36395 1.36992 1.38306 Alpha virt. eigenvalues -- 1.39012 1.39900 1.40486 1.41641 1.42234 Alpha virt. eigenvalues -- 1.43150 1.44998 1.45301 1.45581 1.46117 Alpha virt. eigenvalues -- 1.47053 1.48068 1.48994 1.50015 1.50629 Alpha virt. eigenvalues -- 1.51198 1.53492 1.54472 1.54964 1.55256 Alpha virt. eigenvalues -- 1.55650 1.56562 1.57080 1.58142 1.58549 Alpha virt. eigenvalues -- 1.58979 1.59583 1.60357 1.61384 1.61930 Alpha virt. eigenvalues -- 1.62725 1.63980 1.64361 1.66045 1.66578 Alpha virt. eigenvalues -- 1.68103 1.69695 1.71436 1.72326 1.72884 Alpha virt. eigenvalues -- 1.74260 1.74796 1.75593 1.77242 1.78190 Alpha virt. eigenvalues -- 1.78803 1.80516 1.82099 1.84077 1.85150 Alpha virt. eigenvalues -- 1.85717 1.86551 1.87634 1.89663 1.91095 Alpha virt. eigenvalues -- 1.91633 1.92594 1.95972 1.97443 1.98688 Alpha virt. eigenvalues -- 2.02425 2.05716 2.06164 2.07459 2.07742 Alpha virt. eigenvalues -- 2.08838 2.09012 2.10785 2.15136 2.16514 Alpha virt. eigenvalues -- 2.19648 2.20358 2.21521 2.23018 2.25535 Alpha virt. eigenvalues -- 2.26646 2.27914 2.29563 2.30415 2.34350 Alpha virt. eigenvalues -- 2.34638 2.41459 2.42021 2.42747 2.45839 Alpha virt. eigenvalues -- 2.46531 2.51147 2.53595 2.54542 2.57147 Alpha virt. eigenvalues -- 2.58609 2.59047 2.59979 2.64161 2.66637 Alpha virt. eigenvalues -- 2.68758 2.69853 2.71017 2.71333 2.74832 Alpha virt. eigenvalues -- 2.80969 2.84657 2.89581 2.90882 2.93872 Alpha virt. eigenvalues -- 2.94447 2.95312 2.97814 2.98719 3.01298 Alpha virt. eigenvalues -- 3.01398 3.03539 3.04217 3.07052 3.07780 Alpha virt. eigenvalues -- 3.07827 3.08875 3.10459 3.12803 3.13594 Alpha virt. eigenvalues -- 3.16502 3.17572 3.22169 3.24293 3.25242 Alpha virt. eigenvalues -- 3.25498 3.26532 3.29179 3.30051 3.31190 Alpha virt. eigenvalues -- 3.31636 3.32677 3.33405 3.34261 3.36544 Alpha virt. eigenvalues -- 3.37845 3.40632 3.42015 3.44791 3.47203 Alpha virt. eigenvalues -- 3.47741 3.48311 3.49069 3.52263 3.52410 Alpha virt. eigenvalues -- 3.53406 3.54618 3.55817 3.57677 3.58561 Alpha virt. eigenvalues -- 3.58778 3.60751 3.64250 3.65625 3.66648 Alpha virt. eigenvalues -- 3.66992 3.68034 3.69354 3.70118 3.70521 Alpha virt. eigenvalues -- 3.72425 3.73910 3.75414 3.76141 3.77530 Alpha virt. eigenvalues -- 3.78436 3.80109 3.80692 3.82718 3.84931 Alpha virt. eigenvalues -- 3.85222 3.86074 3.88492 3.90645 3.91055 Alpha virt. eigenvalues -- 3.91823 3.92047 3.92578 3.94358 3.95524 Alpha virt. eigenvalues -- 3.96489 3.97263 3.97836 3.98610 3.99104 Alpha virt. eigenvalues -- 3.99972 4.00519 4.01042 4.01986 4.02702 Alpha virt. eigenvalues -- 4.04026 4.05755 4.06184 4.07353 4.08224 Alpha virt. eigenvalues -- 4.09047 4.10484 4.11830 4.12411 4.13507 Alpha virt. eigenvalues -- 4.15473 4.15910 4.16737 4.18615 4.19239 Alpha virt. eigenvalues -- 4.22387 4.23313 4.23613 4.25063 4.27528 Alpha virt. eigenvalues -- 4.27818 4.29716 4.30023 4.32339 4.33223 Alpha virt. eigenvalues -- 4.35401 4.35458 4.36209 4.37419 4.39939 Alpha virt. eigenvalues -- 4.40987 4.43969 4.46470 4.51923 4.55134 Alpha virt. eigenvalues -- 4.56122 4.62771 4.70936 4.77039 4.82950 Alpha virt. eigenvalues -- 4.86099 4.92164 4.94704 4.96901 5.03888 Alpha virt. eigenvalues -- 5.22319 5.24117 5.26976 5.35383 5.55447 Alpha virt. eigenvalues -- 5.61808 5.62818 5.65434 5.70087 5.72506 Alpha virt. eigenvalues -- 5.75559 5.78138 5.79867 5.94432 5.98941 Alpha virt. eigenvalues -- 6.09434 6.16176 6.33556 6.40351 6.66956 Alpha virt. eigenvalues -- 6.82026 7.39361 7.41246 7.44531 7.44606 Alpha virt. eigenvalues -- 7.53927 7.58507 7.64844 7.65979 7.67461 Alpha virt. eigenvalues -- 7.80326 7.83239 7.84622 7.87407 7.87601 Alpha virt. eigenvalues -- 8.03004 24.85855 24.93515 25.07695 25.12636 Alpha virt. eigenvalues -- 25.17522 25.18969 25.19460 25.20598 25.25229 Alpha virt. eigenvalues -- 25.26557 25.29208 25.29609 25.31276 25.34168 Alpha virt. eigenvalues -- 37.12375 51.72254 51.77761 51.82126 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 11.128988 0.333740 0.393900 -2.360159 0.057313 2.509117 2 O 0.333740 8.250299 0.025240 0.053164 0.000261 -0.107126 3 N 0.393900 0.025240 6.901179 0.290798 0.042502 -0.094669 4 C -2.360159 0.053164 0.290798 8.477153 0.331309 -2.864304 5 O 0.057313 0.000261 0.042502 0.331309 8.245219 0.134636 6 C 2.509117 -0.107126 -0.094669 -2.864304 0.134636 9.231150 7 H -0.021804 0.000255 0.001651 -0.053450 -0.003267 0.526584 8 C -4.895724 0.113167 -0.126682 2.174779 -0.122429 -2.427968 9 H -0.049471 -0.002118 -0.000110 0.000151 0.000097 -0.069499 10 C -1.796827 -0.166807 -0.400816 -0.442819 -0.209107 -0.686029 11 C 1.221358 0.121540 0.306822 0.372350 -0.073111 0.182570 12 C -0.073362 -0.018859 -0.052329 -0.126933 0.006690 0.013339 13 C 0.027520 0.003129 0.030186 0.072872 -0.001387 -0.000328 14 C 0.071679 -0.009231 -0.061357 -0.311001 0.002577 0.036683 15 C -0.444936 -0.025584 -0.303052 0.144404 0.166147 -0.059119 16 H -0.002048 0.000081 0.001598 0.033550 -0.011394 -0.007540 17 H 0.000331 -0.000005 0.000527 0.000483 0.000051 -0.000071 18 H -0.000102 0.000010 0.000593 0.000069 0.000011 -0.000041 19 H 0.000637 0.000038 0.000772 0.000446 -0.000010 0.000067 20 H 0.020438 -0.008635 0.009879 -0.002919 0.000199 0.004680 21 C 0.960115 0.005435 -0.026493 -0.982088 -0.022845 0.770478 22 H -0.003571 0.000009 -0.000095 0.000683 0.000065 -0.010959 23 C -0.946947 0.006525 0.048894 0.866293 -0.044681 -1.154018 24 H 0.011273 -0.000073 -0.002703 -0.039366 0.002800 0.002390 25 O 0.047469 -0.000360 -0.067945 -0.002284 -0.007480 -0.091941 26 C 1.075115 -0.045321 0.048046 -0.652348 0.012240 0.921596 27 C -1.265877 -0.009329 -0.000412 0.799107 0.005042 -0.788135 28 H -0.000352 0.000031 -0.000062 -0.001349 0.000006 0.001130 29 H -0.049364 0.002390 -0.002260 0.008232 -0.000094 0.006454 7 8 9 10 11 12 1 C -0.021804 -4.895724 -0.049471 -1.796827 1.221358 -0.073362 2 O 0.000255 0.113167 -0.002118 -0.166807 0.121540 -0.018859 3 N 0.001651 -0.126682 -0.000110 -0.400816 0.306822 -0.052329 4 C -0.053450 2.174779 0.000151 -0.442819 0.372350 -0.126933 5 O -0.003267 -0.122429 0.000097 -0.209107 -0.073111 0.006690 6 C 0.526584 -2.427968 -0.069499 -0.686029 0.182570 0.013339 7 H 0.490426 -0.045662 -0.002877 0.002768 -0.001133 -0.000142 8 C -0.045662 10.673035 0.534101 0.316063 0.286647 -0.084004 9 H -0.002877 0.534101 0.490185 -0.004100 0.000270 0.000265 10 C 0.002768 0.316063 -0.004100 21.310927 -10.512099 0.887802 11 C -0.001133 0.286647 0.000270 -10.512099 27.346532 -1.440943 12 C -0.000142 -0.084004 0.000265 0.887802 -1.440943 7.139369 13 C 0.000030 0.031357 -0.000073 -2.056439 1.625407 -0.281315 14 C -0.000338 -0.117489 0.000121 0.822727 -1.769008 0.903739 15 C -0.000258 -0.321109 -0.001102 -1.213232 -11.927591 -0.962683 16 H 0.000013 0.004484 0.000000 -0.080668 0.012310 -0.006520 17 H -0.000000 0.000014 0.000000 0.025353 -0.000557 0.011794 18 H 0.000000 -0.000006 -0.000000 0.003682 0.001151 -0.048422 19 H 0.000000 -0.000200 0.000000 0.022973 -0.061047 0.444650 20 H -0.000001 -0.001573 0.000001 -0.130037 0.547445 -0.096736 21 C -0.006536 -0.839441 0.012927 -0.008175 0.069432 0.002044 22 H 0.000751 0.004656 -0.000125 0.000462 0.000072 0.000001 23 C -0.027754 1.141885 -0.001863 0.249075 -0.047197 0.004017 24 H -0.000528 -0.001839 -0.000024 -0.005583 0.000160 -0.000144 25 O 0.001529 -0.067968 0.002578 0.026274 0.133917 -0.004292 26 C -0.001230 -1.298490 -0.022356 -0.043896 -0.195974 -0.004503 27 C 0.010752 1.066035 -0.016208 0.063443 0.015762 -0.003216 28 H -0.000105 -0.007556 0.000832 -0.000047 0.000123 0.000005 29 H -0.000025 0.002533 -0.000183 0.003747 0.003266 -0.000345 13 14 15 16 17 18 1 C 0.027520 0.071679 -0.444936 -0.002048 0.000331 -0.000102 2 O 0.003129 -0.009231 -0.025584 0.000081 -0.000005 0.000010 3 N 0.030186 -0.061357 -0.303052 0.001598 0.000527 0.000593 4 C 0.072872 -0.311001 0.144404 0.033550 0.000483 0.000069 5 O -0.001387 0.002577 0.166147 -0.011394 0.000051 0.000011 6 C -0.000328 0.036683 -0.059119 -0.007540 -0.000071 -0.000041 7 H 0.000030 -0.000338 -0.000258 0.000013 -0.000000 0.000000 8 C 0.031357 -0.117489 -0.321109 0.004484 0.000014 -0.000006 9 H -0.000073 0.000121 -0.001102 0.000000 0.000000 -0.000000 10 C -2.056439 0.822727 -1.213232 -0.080668 0.025353 0.003682 11 C 1.625407 -1.769008 -11.927591 0.012310 -0.000557 0.001151 12 C -0.281315 0.903739 -0.962683 -0.006520 0.011794 -0.048422 13 C 5.849665 -0.380787 0.785322 0.016259 -0.062299 0.447387 14 C -0.380787 8.602824 -1.750193 -0.094723 0.437635 -0.052081 15 C 0.785322 -1.750193 21.161003 0.497098 -0.055691 0.006578 16 H 0.016259 -0.094723 0.497098 0.522097 -0.005507 -0.000230 17 H -0.062299 0.437635 -0.055691 -0.005507 0.553653 -0.005133 18 H 0.447387 -0.052081 0.006578 -0.000230 -0.005133 0.552632 19 H -0.061817 0.011936 -0.000685 0.000061 -0.000243 -0.005125 20 H 0.025042 -0.013605 0.015412 -0.000187 0.000058 -0.000222 21 C -0.001100 -0.006600 -0.099797 0.000512 -0.000001 -0.000001 22 H 0.000000 -0.000027 -0.000340 -0.000000 0.000000 0.000000 23 C 0.000286 -0.019313 -0.027647 -0.001260 0.000021 -0.000002 24 H 0.000065 0.002962 0.003081 0.000037 -0.000000 0.000000 25 O 0.001704 -0.010703 -0.177861 -0.000427 -0.000001 0.000000 26 C -0.004487 0.032342 0.205751 0.000128 0.000005 0.000003 27 C 0.001954 -0.004955 -0.027299 -0.000031 0.000001 0.000001 28 H -0.000000 -0.000010 -0.000160 0.000000 -0.000000 -0.000000 29 H 0.000065 -0.000112 -0.004649 -0.000001 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000637 0.020438 0.960115 -0.003571 -0.946947 0.011273 2 O 0.000038 -0.008635 0.005435 0.000009 0.006525 -0.000073 3 N 0.000772 0.009879 -0.026493 -0.000095 0.048894 -0.002703 4 C 0.000446 -0.002919 -0.982088 0.000683 0.866293 -0.039366 5 O -0.000010 0.000199 -0.022845 0.000065 -0.044681 0.002800 6 C 0.000067 0.004680 0.770478 -0.010959 -1.154018 0.002390 7 H 0.000000 -0.000001 -0.006536 0.000751 -0.027754 -0.000528 8 C -0.000200 -0.001573 -0.839441 0.004656 1.141885 -0.001839 9 H 0.000000 0.000001 0.012927 -0.000125 -0.001863 -0.000024 10 C 0.022973 -0.130037 -0.008175 0.000462 0.249075 -0.005583 11 C -0.061047 0.547445 0.069432 0.000072 -0.047197 0.000160 12 C 0.444650 -0.096736 0.002044 0.000001 0.004017 -0.000144 13 C -0.061817 0.025042 -0.001100 0.000000 0.000286 0.000065 14 C 0.011936 -0.013605 -0.006600 -0.000027 -0.019313 0.002962 15 C -0.000685 0.015412 -0.099797 -0.000340 -0.027647 0.003081 16 H 0.000061 -0.000187 0.000512 -0.000000 -0.001260 0.000037 17 H -0.000243 0.000058 -0.000001 0.000000 0.000021 -0.000000 18 H -0.005125 -0.000222 -0.000001 0.000000 -0.000002 0.000000 19 H 0.552590 -0.005567 0.000001 0.000000 -0.000002 0.000000 20 H -0.005567 0.513658 0.000004 -0.000000 0.000059 -0.000000 21 C 0.000001 0.000004 7.396652 0.434967 -1.004818 0.003350 22 H 0.000000 -0.000000 0.434967 0.503517 -0.028553 -0.002814 23 C -0.000002 0.000059 -1.004818 -0.028553 6.465604 0.420166 24 H 0.000000 -0.000000 0.003350 -0.002814 0.420166 0.468000 25 O 0.000000 0.000017 0.042422 0.004520 0.113332 -0.035130 26 C -0.000010 0.000451 0.970178 -0.009585 -1.182619 0.025586 27 C -0.000001 -0.000028 -1.348615 -0.019691 0.987025 -0.021134 28 H 0.000000 -0.000000 -0.021705 -0.002790 -0.010076 0.000058 29 H -0.000000 0.000000 -0.018902 0.000063 0.021719 -0.000245 25 26 27 28 29 1 C 0.047469 1.075115 -1.265877 -0.000352 -0.049364 2 O -0.000360 -0.045321 -0.009329 0.000031 0.002390 3 N -0.067945 0.048046 -0.000412 -0.000062 -0.002260 4 C -0.002284 -0.652348 0.799107 -0.001349 0.008232 5 O -0.007480 0.012240 0.005042 0.000006 -0.000094 6 C -0.091941 0.921596 -0.788135 0.001130 0.006454 7 H 0.001529 -0.001230 0.010752 -0.000105 -0.000025 8 C -0.067968 -1.298490 1.066035 -0.007556 0.002533 9 H 0.002578 -0.022356 -0.016208 0.000832 -0.000183 10 C 0.026274 -0.043896 0.063443 -0.000047 0.003747 11 C 0.133917 -0.195974 0.015762 0.000123 0.003266 12 C -0.004292 -0.004503 -0.003216 0.000005 -0.000345 13 C 0.001704 -0.004487 0.001954 -0.000000 0.000065 14 C -0.010703 0.032342 -0.004955 -0.000010 -0.000112 15 C -0.177861 0.205751 -0.027299 -0.000160 -0.004649 16 H -0.000427 0.000128 -0.000031 0.000000 -0.000001 17 H -0.000001 0.000005 0.000001 -0.000000 0.000000 18 H 0.000000 0.000003 0.000001 -0.000000 -0.000000 19 H 0.000000 -0.000010 -0.000001 0.000000 -0.000000 20 H 0.000017 0.000451 -0.000028 -0.000000 0.000000 21 C 0.042422 0.970178 -1.348615 -0.021705 -0.018902 22 H 0.004520 -0.009585 -0.019691 -0.002790 0.000063 23 C 0.113332 -1.182619 0.987025 -0.010076 0.021719 24 H -0.035130 0.025586 -0.021134 0.000058 -0.000245 25 O 8.199718 0.121534 0.013133 0.004377 -0.032581 26 C 0.121534 6.594839 -1.104670 -0.022000 0.426012 27 C 0.013133 -1.104670 7.355872 0.431382 0.004988 28 H 0.004377 -0.022000 0.431382 0.503918 -0.002682 29 H -0.032581 0.426012 0.004988 -0.002682 0.464272 Mulliken charges: 1 1 C 0.051550 2 O -0.521867 3 N 0.036400 4 C 0.213177 5 O -0.511359 6 C 0.020873 7 H 0.130350 8 C 0.009382 9 H 0.128579 10 C 0.021383 11 C -0.218473 12 C -0.208965 13 C -0.068218 14 C -0.323690 15 C 0.418193 16 H 0.122307 17 H 0.099583 18 H 0.099249 19 H 0.100535 20 H 0.122167 21 C -0.281397 22 H 0.128784 23 C 0.171849 24 H 0.169657 25 O -0.213550 26 C 0.153662 27 C -0.144897 28 H 0.127034 29 H 0.167701 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051550 2 O -0.521867 3 N 0.036400 4 C 0.213177 5 O -0.511359 6 C 0.151223 8 C 0.137961 10 C 0.021383 11 C -0.096306 12 C -0.108430 13 C 0.031031 14 C -0.224107 15 C 0.540500 21 C -0.152613 23 C 0.341506 25 O -0.213550 26 C 0.321363 27 C -0.017862 Electronic spatial extent (au): = 4265.6329 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.6873 Y= -0.0159 Z= -0.3500 Tot= 4.7004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1437 YY= -110.3997 ZZ= -107.6010 XY= -0.5188 XZ= -4.8639 YZ= 6.7335 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.9044 YY= -11.3516 ZZ= -8.5529 XY= -0.5188 XZ= -4.8639 YZ= 6.7335 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5584 YYY= -16.8591 ZZZ= 3.8825 XYY= -18.4511 XXY= 10.4696 XXZ= 1.9393 XZZ= -9.9585 YZZ= 11.5399 YYZ= -14.1047 XYZ= 21.5510 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3894.5255 YYYY= -984.9627 ZZZZ= -551.8127 XXXY= 14.4582 XXXZ= -108.3136 YYYX= 6.5480 YYYZ= 40.6476 ZZZX= -2.2587 ZZZY= -4.8379 XXYY= -799.2885 XXZZ= -870.7449 YYZZ= -245.0125 XXYZ= 12.5263 YYXZ= 0.1891 ZZXY= -16.0496 N-N= 1.286782282153D+03 E-N=-4.482743831677D+03 KE= 8.147676389778D+02 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000614758 0.002455941 -0.009227126 2 8 0.000542465 0.000223745 0.010847137 3 7 0.001703765 0.000881599 0.000676530 4 6 -0.005734274 0.003455528 0.007208411 5 8 0.007494147 -0.000749678 -0.008047598 6 6 -0.001319076 0.000128657 0.005298659 7 1 -0.001897549 -0.000227311 -0.002508639 8 6 0.002117444 -0.000255599 -0.005071398 9 1 -0.003053543 -0.000077465 0.000755172 10 6 -0.005943985 -0.000051403 -0.002080554 11 6 -0.003421808 -0.001809293 0.001008221 12 6 0.000686352 -0.001429768 0.002261918 13 6 0.002996531 0.000292802 0.000995204 14 6 0.001907630 0.001576610 -0.001246283 15 6 -0.002407959 0.001369623 -0.003014357 16 1 -0.001245959 0.001294825 -0.001737931 17 1 0.000818129 0.000918460 -0.000687537 18 1 0.001299921 0.000102426 0.000456665 19 1 0.000322292 -0.000813926 0.001091681 20 1 -0.001665303 -0.001499672 0.000608757 21 6 0.005477737 -0.002205517 -0.007629513 22 1 -0.000942307 -0.000730197 -0.001548356 23 6 -0.001788834 0.001085864 -0.000482594 24 1 0.002174532 0.000397510 -0.001452790 25 8 0.004401739 -0.004032193 0.001538736 26 6 -0.001777061 0.000844763 -0.000644847 27 6 -0.000436126 -0.001219104 0.009521723 28 1 -0.001737492 -0.000586329 0.000682599 29 1 0.000813834 0.000659102 0.002428110 ------------------------------------------------------------------- Cartesian Forces: Max 0.010847137 RMS 0.003182474 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011004786 RMS 0.001974888 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00864 0.01099 0.01145 0.01279 0.01355 Eigenvalues --- 0.01503 0.01924 0.02023 0.02172 0.02177 Eigenvalues --- 0.02197 0.02202 0.02209 0.02213 0.02215 Eigenvalues --- 0.02219 0.02222 0.02736 0.03470 0.03895 Eigenvalues --- 0.03960 0.04244 0.04563 0.04839 0.05202 Eigenvalues --- 0.06607 0.06973 0.07071 0.07353 0.08569 Eigenvalues --- 0.09894 0.10433 0.13064 0.13557 0.15029 Eigenvalues --- 0.15613 0.15823 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16397 0.21831 0.22000 Eigenvalues --- 0.22000 0.23486 0.24997 0.24999 0.25000 Eigenvalues --- 0.25000 0.31451 0.31591 0.34843 0.34880 Eigenvalues --- 0.35590 0.35591 0.35593 0.35887 0.35931 Eigenvalues --- 0.36091 0.36101 0.36125 0.36135 0.36146 Eigenvalues --- 0.36147 0.36606 0.41403 0.41654 0.42659 Eigenvalues --- 0.42721 0.42736 0.43628 0.45451 0.46799 Eigenvalues --- 0.46930 0.47223 0.47432 0.49418 1.00457 Eigenvalues --- 1.00635 Eigenvectors required to have negative eigenvalues: D38 D35 D51 D45 D37 1 -0.19719 -0.19686 -0.19675 -0.19548 -0.19531 D34 D50 D41 D44 D48 1 -0.19498 -0.19469 -0.19404 -0.19342 -0.19331 RFO step: Lambda0=8.635533320D-03 Lambda=-2.73268701D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06123265 RMS(Int)= 0.00105620 Iteration 2 RMS(Cart)= 0.00153281 RMS(Int)= 0.00010933 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00010933 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28456 0.01085 0.00000 0.01077 0.01077 2.29533 R2 2.66673 -0.00186 0.00000 -0.00354 -0.00351 2.66322 R3 2.81512 -0.00045 0.00000 -0.00122 -0.00117 2.81395 R4 2.66573 -0.00175 0.00000 -0.00362 -0.00365 2.66208 R5 2.69366 -0.00703 0.00000 -0.01678 -0.01678 2.67688 R6 2.28386 0.01100 0.00000 0.01091 0.01091 2.29476 R7 2.81897 -0.00075 0.00000 -0.00286 -0.00290 2.81607 R8 2.03887 0.00285 0.00000 0.00784 0.00784 2.04670 R9 2.65974 -0.00142 0.00000 -0.00210 -0.00207 2.65767 R10 3.99807 -0.00337 0.00000 -0.04320 -0.04321 3.95486 R11 2.03871 0.00287 0.00000 0.00789 0.00789 2.04661 R12 4.02182 -0.00340 0.00000 -0.04735 -0.04733 3.97449 R13 2.63367 0.00294 0.00000 0.00613 0.00613 2.63980 R14 2.63387 0.00288 0.00000 0.00600 0.00601 2.63988 R15 2.62619 0.00423 0.00000 0.00889 0.00889 2.63508 R16 2.04190 0.00227 0.00000 0.00628 0.00628 2.04818 R17 2.62796 0.00509 0.00000 0.01087 0.01086 2.63882 R18 2.04726 0.00139 0.00000 0.00389 0.00389 2.05115 R19 2.62884 0.00496 0.00000 0.01060 0.01060 2.63943 R20 2.04722 0.00138 0.00000 0.00385 0.00385 2.05108 R21 2.62491 0.00433 0.00000 0.00906 0.00906 2.63397 R22 2.04727 0.00141 0.00000 0.00392 0.00392 2.05120 R23 2.04259 0.00244 0.00000 0.00675 0.00675 2.04934 R24 2.03853 0.00191 0.00000 0.00524 0.00524 2.04376 R25 2.68464 -0.00152 0.00000 -0.00451 -0.00452 2.68011 R26 2.58882 0.00907 0.00000 0.01888 0.01886 2.60768 R27 2.03939 0.00257 0.00000 0.00706 0.00706 2.04645 R28 2.58788 0.00254 0.00000 0.00383 0.00399 2.59186 R29 2.58533 0.00276 0.00000 0.00236 0.00218 2.58751 R30 2.68400 -0.00151 0.00000 -0.00182 -0.00182 2.68218 R31 2.03923 0.00257 0.00000 0.00707 0.00707 2.04630 R32 2.03854 0.00191 0.00000 0.00525 0.00525 2.04379 A1 2.18888 0.00021 0.00000 0.00105 0.00090 2.18978 A2 2.22911 0.00145 0.00000 0.00595 0.00580 2.23490 A3 1.86518 -0.00166 0.00000 -0.00720 -0.00732 1.85786 A4 1.92774 0.00232 0.00000 0.00868 0.00862 1.93635 A5 2.17895 -0.00096 0.00000 -0.00357 -0.00356 2.17539 A6 2.17644 -0.00137 0.00000 -0.00520 -0.00518 2.17126 A7 2.18780 0.00011 0.00000 0.00146 0.00120 2.18900 A8 1.86551 -0.00155 0.00000 -0.00833 -0.00875 1.85677 A9 2.22987 0.00145 0.00000 0.00675 0.00648 2.23634 A10 2.05238 0.00074 0.00000 0.00996 0.00974 2.06212 A11 1.87979 0.00043 0.00000 0.00301 0.00297 1.88276 A12 1.74174 -0.00363 0.00000 -0.03692 -0.03695 1.70478 A13 2.18780 -0.00018 0.00000 0.00254 0.00246 2.19026 A14 1.75313 0.00055 0.00000 0.00210 0.00235 1.75548 A15 1.75075 0.00103 0.00000 0.00507 0.00481 1.75556 A16 1.88240 0.00044 0.00000 0.00105 0.00084 1.88324 A17 2.05467 0.00068 0.00000 0.00949 0.00916 2.06383 A18 1.73838 -0.00360 0.00000 -0.02889 -0.02866 1.70971 A19 2.18890 -0.00016 0.00000 0.00782 0.00786 2.19677 A20 1.74363 0.00095 0.00000 0.00228 0.00201 1.74564 A21 1.75318 0.00063 0.00000 -0.00703 -0.00702 1.74616 A22 2.09343 -0.00093 0.00000 -0.00353 -0.00353 2.08990 A23 2.09276 -0.00179 0.00000 -0.00692 -0.00692 2.08584 A24 2.09699 0.00272 0.00000 0.01044 0.01045 2.10744 A25 2.08846 -0.00131 0.00000 -0.00593 -0.00593 2.08253 A26 2.09137 0.00027 0.00000 0.00063 0.00063 2.09200 A27 2.10326 0.00104 0.00000 0.00535 0.00535 2.10861 A28 2.10198 -0.00017 0.00000 -0.00026 -0.00026 2.10172 A29 2.08406 -0.00001 0.00000 -0.00046 -0.00046 2.08359 A30 2.09714 0.00018 0.00000 0.00071 0.00071 2.09786 A31 2.08811 0.00024 0.00000 0.00191 0.00191 2.09002 A32 2.09769 -0.00011 0.00000 -0.00091 -0.00091 2.09678 A33 2.09738 -0.00013 0.00000 -0.00100 -0.00100 2.09638 A34 2.10107 -0.00023 0.00000 -0.00049 -0.00049 2.10058 A35 2.09724 0.00022 0.00000 0.00089 0.00089 2.09813 A36 2.08487 0.00001 0.00000 -0.00041 -0.00041 2.08446 A37 2.08969 -0.00126 0.00000 -0.00570 -0.00569 2.08400 A38 2.09218 0.00012 0.00000 -0.00024 -0.00024 2.09194 A39 2.10125 0.00113 0.00000 0.00597 0.00597 2.10722 A40 2.18847 0.00022 0.00000 0.00067 0.00069 2.18916 A41 2.23572 0.00038 0.00000 0.00156 0.00155 2.23727 A42 1.84958 -0.00061 0.00000 -0.00423 -0.00437 1.84521 A43 1.71443 -0.00201 0.00000 -0.02322 -0.02323 1.69120 A44 1.85139 0.00099 0.00000 0.00295 0.00314 1.85452 A45 1.60391 -0.00117 0.00000 -0.00975 -0.00975 1.59416 A46 2.24297 0.00034 0.00000 0.00959 0.00946 2.25243 A47 1.88510 0.00101 0.00000 0.01156 0.01138 1.89648 A48 2.01764 -0.00022 0.00000 -0.00496 -0.00515 2.01249 A49 1.80938 0.00065 0.00000 0.00295 0.00271 1.81209 A50 1.60297 -0.00113 0.00000 -0.01869 -0.01880 1.58417 A51 1.70450 -0.00198 0.00000 -0.01234 -0.01225 1.69225 A52 1.85303 0.00096 0.00000 -0.00035 -0.00024 1.85279 A53 1.88608 0.00092 0.00000 0.01011 0.00976 1.89584 A54 2.01819 -0.00018 0.00000 0.00109 0.00106 2.01926 A55 2.24643 0.00035 0.00000 0.00497 0.00483 2.25126 A56 1.85003 -0.00057 0.00000 0.00130 0.00121 1.85124 A57 2.23582 0.00036 0.00000 0.00018 0.00021 2.23603 A58 2.18819 0.00021 0.00000 -0.00066 -0.00063 2.18756 D1 3.06164 0.00036 0.00000 0.00623 0.00619 3.06783 D2 -0.09154 0.00001 0.00000 -0.00212 -0.00217 -0.09371 D3 -0.08672 -0.00028 0.00000 -0.02294 -0.02293 -0.10966 D4 3.04329 -0.00062 0.00000 -0.03129 -0.03129 3.01199 D5 -3.09302 -0.00055 0.00000 -0.03260 -0.03276 -3.12578 D6 -0.49271 0.00085 0.00000 -0.00207 -0.00200 -0.49471 D7 1.37934 -0.00035 0.00000 -0.02456 -0.02455 1.35479 D8 0.05555 0.00011 0.00000 -0.00252 -0.00261 0.05294 D9 2.65585 0.00151 0.00000 0.02801 0.02815 2.68401 D10 -1.75528 0.00031 0.00000 0.00553 0.00560 -1.74968 D11 -3.06120 -0.00031 0.00000 -0.00587 -0.00578 -3.06699 D12 0.08330 0.00027 0.00000 0.03786 0.03779 0.12108 D13 0.09196 0.00003 0.00000 0.00245 0.00254 0.09449 D14 -3.04673 0.00061 0.00000 0.04618 0.04611 -3.00062 D15 0.80461 0.00021 0.00000 0.00666 0.00663 0.81125 D16 -2.33880 0.00024 0.00000 0.00772 0.00769 -2.33110 D17 -2.35018 -0.00016 0.00000 -0.00277 -0.00274 -2.35292 D18 0.78960 -0.00013 0.00000 -0.00170 -0.00168 0.78792 D19 -2.63707 -0.00148 0.00000 -0.06206 -0.06208 -2.69914 D20 -0.04621 -0.00007 0.00000 -0.03824 -0.03808 -0.08429 D21 1.77289 -0.00020 0.00000 -0.04576 -0.04582 1.72707 D22 0.50752 -0.00088 0.00000 -0.01693 -0.01692 0.49060 D23 3.09838 0.00053 0.00000 0.00689 0.00708 3.10545 D24 -1.36570 0.00040 0.00000 -0.00063 -0.00067 -1.36637 D25 -0.00568 -0.00003 0.00000 0.02472 0.02480 0.01912 D26 -2.55333 -0.00192 0.00000 -0.00919 -0.00919 -2.56252 D27 1.80143 -0.00345 0.00000 -0.00541 -0.00522 1.79621 D28 2.53105 0.00191 0.00000 0.05388 0.05398 2.58503 D29 -0.01659 0.00002 0.00000 0.01998 0.01998 0.00339 D30 -1.94502 -0.00151 0.00000 0.02376 0.02395 -1.92107 D31 -1.81840 0.00341 0.00000 0.06201 0.06223 -1.75617 D32 1.91714 0.00151 0.00000 0.02810 0.02824 1.94538 D33 -0.01129 -0.00002 0.00000 0.03188 0.03221 0.02092 D34 3.11329 -0.00066 0.00000 -0.03483 -0.03477 3.07852 D35 0.77205 -0.00044 0.00000 -0.03467 -0.03465 0.73740 D36 -1.27618 0.00001 0.00000 -0.02664 -0.02646 -1.30264 D37 1.00756 -0.00047 0.00000 -0.03438 -0.03441 0.97314 D38 -1.33369 -0.00025 0.00000 -0.03422 -0.03429 -1.36798 D39 2.90127 0.00020 0.00000 -0.02619 -0.02610 2.87517 D40 -1.24678 -0.00088 0.00000 -0.03991 -0.03989 -1.28668 D41 2.69516 -0.00067 0.00000 -0.03974 -0.03977 2.65539 D42 0.64693 -0.00022 0.00000 -0.03172 -0.03158 0.61535 D43 1.29945 0.00006 0.00000 -0.04179 -0.04177 1.25768 D44 -3.08999 0.00066 0.00000 -0.03538 -0.03543 -3.12541 D45 -0.74935 0.00046 0.00000 -0.03646 -0.03650 -0.78585 D46 -0.62378 0.00026 0.00000 -0.03627 -0.03613 -0.65990 D47 1.26997 0.00086 0.00000 -0.02986 -0.02978 1.24019 D48 -2.67258 0.00066 0.00000 -0.03094 -0.03086 -2.70344 D49 -2.87661 -0.00016 0.00000 -0.04297 -0.04277 -2.91938 D50 -0.98286 0.00044 0.00000 -0.03657 -0.03643 -1.01929 D51 1.35777 0.00024 0.00000 -0.03764 -0.03750 1.32027 D52 -3.13777 0.00004 0.00000 0.00175 0.00175 -3.13602 D53 -0.01049 0.00014 0.00000 0.00557 0.00557 -0.00492 D54 0.00565 0.00002 0.00000 0.00069 0.00069 0.00634 D55 3.13292 0.00012 0.00000 0.00452 0.00451 3.13744 D56 -3.13570 -0.00000 0.00000 -0.00020 -0.00020 -3.13590 D57 -0.00627 0.00009 0.00000 0.00337 0.00336 -0.00291 D58 0.00407 0.00002 0.00000 0.00085 0.00085 0.00493 D59 3.13350 0.00011 0.00000 0.00442 0.00442 3.13792 D60 -0.01010 -0.00004 0.00000 -0.00155 -0.00155 -0.01165 D61 3.13595 0.00002 0.00000 0.00073 0.00073 3.13668 D62 -3.13727 -0.00013 0.00000 -0.00536 -0.00537 3.14054 D63 0.00877 -0.00007 0.00000 -0.00309 -0.00309 0.00568 D64 0.00478 0.00003 0.00000 0.00089 0.00089 0.00567 D65 -3.13613 0.00002 0.00000 0.00084 0.00084 -3.13529 D66 -3.14130 -0.00003 0.00000 -0.00141 -0.00141 3.14048 D67 0.00098 -0.00003 0.00000 -0.00146 -0.00146 -0.00048 D68 0.00505 0.00002 0.00000 0.00071 0.00071 0.00577 D69 -3.14036 -0.00004 0.00000 -0.00165 -0.00165 3.14118 D70 -3.13722 0.00002 0.00000 0.00076 0.00077 -3.13645 D71 0.00055 -0.00004 0.00000 -0.00160 -0.00160 -0.00105 D72 -0.00945 -0.00004 0.00000 -0.00155 -0.00155 -0.01100 D73 -3.13882 -0.00012 0.00000 -0.00509 -0.00509 3.13927 D74 3.13593 0.00002 0.00000 0.00080 0.00080 3.13673 D75 0.00657 -0.00006 0.00000 -0.00274 -0.00275 0.00382 D76 -1.65870 -0.00024 0.00000 0.00752 0.00736 -1.65133 D77 0.40444 -0.00062 0.00000 -0.00543 -0.00553 0.39891 D78 2.97141 0.00151 0.00000 0.02377 0.02390 2.99532 D79 1.34552 -0.00030 0.00000 -0.00696 -0.00719 1.33833 D80 -2.87453 -0.00067 0.00000 -0.01991 -0.02008 -2.89461 D81 -0.30755 0.00146 0.00000 0.00929 0.00935 -0.29820 D82 3.00078 -0.00009 0.00000 -0.00036 -0.00046 3.00032 D83 -0.00046 -0.00002 0.00000 -0.00657 -0.00659 -0.00705 D84 0.00153 -0.00001 0.00000 0.01476 0.01474 0.01628 D85 -2.99971 0.00005 0.00000 0.00855 0.00861 -2.99110 D86 -1.24393 0.00028 0.00000 -0.00348 -0.00329 -1.24721 D87 0.48894 -0.00214 0.00000 -0.03023 -0.03024 0.45870 D88 3.13945 -0.00018 0.00000 -0.00077 -0.00083 3.13862 D89 1.23403 -0.00023 0.00000 0.02232 0.02220 1.25623 D90 -0.48812 0.00216 0.00000 0.04076 0.04081 -0.44732 D91 3.13532 0.00023 0.00000 0.01246 0.01245 -3.13541 D92 -1.34353 0.00026 0.00000 -0.01202 -0.01179 -1.35532 D93 1.66265 0.00021 0.00000 -0.00594 -0.00580 1.65685 D94 0.30536 -0.00147 0.00000 -0.03444 -0.03450 0.27085 D95 -2.97165 -0.00151 0.00000 -0.02837 -0.02851 -3.00016 D96 2.88192 0.00063 0.00000 -0.00233 -0.00223 2.87969 D97 -0.39509 0.00059 0.00000 0.00374 0.00377 -0.39133 Item Value Threshold Converged? Maximum Force 0.011005 0.000450 NO RMS Force 0.001975 0.000300 NO Maximum Displacement 0.275110 0.001800 NO RMS Displacement 0.061510 0.001200 NO Predicted change in Energy=-1.262044D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026374 -0.034988 0.001873 2 8 0 -0.018980 -0.012807 1.216286 3 7 0 1.116374 -0.035413 -0.822925 4 6 0 0.758238 -0.161636 -2.179494 5 8 0 1.536249 -0.264594 -3.106160 6 6 0 -0.728569 -0.075623 -2.231506 7 1 0 -1.238930 -0.547057 -3.062359 8 6 0 -1.203978 -0.015320 -0.909291 9 1 0 -2.136615 -0.433054 -0.550661 10 6 0 2.446805 0.099133 -0.355534 11 6 0 2.875825 -0.653556 0.740272 12 6 0 4.185336 -0.509236 1.197190 13 6 0 5.064417 0.367819 0.558490 14 6 0 4.626353 1.109844 -0.540759 15 6 0 3.315730 0.984245 -0.998228 16 1 0 2.968475 1.558967 -1.849798 17 1 0 5.303190 1.794085 -1.042657 18 1 0 6.084461 0.472220 0.914395 19 1 0 4.518357 -1.090199 2.051426 20 1 0 2.188435 -1.333146 1.230560 21 6 0 -2.284683 1.977849 -2.914262 22 1 0 -2.833692 1.837050 -3.835367 23 6 0 -0.872974 1.937724 -2.784211 24 1 0 -0.113362 2.100185 -3.538763 25 8 0 -0.537269 2.342819 -1.517576 26 6 0 -1.644193 2.036714 -0.772007 27 6 0 -2.777602 2.026968 -1.626316 28 1 0 -3.805361 1.939557 -1.301087 29 1 0 -1.585958 2.287689 0.279750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214638 0.000000 3 N 1.409314 2.334078 0.000000 4 C 2.321642 3.486767 1.408713 0.000000 5 O 3.486314 4.600617 2.332805 1.214335 0.000000 6 C 2.341519 3.520615 2.321536 1.490201 2.435186 7 H 3.334971 4.481128 3.290031 2.217359 2.789861 8 C 1.489079 2.433578 2.322046 2.342033 3.520969 9 H 2.217401 2.789819 3.288492 3.332708 4.477598 10 C 2.502467 2.926301 1.416546 2.499218 2.920164 11 C 3.057878 3.002839 2.433383 3.640219 4.091552 12 C 4.403657 4.233565 3.704578 4.823673 5.059282 13 C 5.136948 5.139893 4.202136 5.130308 5.126166 14 C 4.822133 5.091824 3.702862 4.389126 4.244892 15 C 3.634378 4.125346 2.430556 3.041250 3.028123 16 H 3.865035 4.560288 2.650810 2.820340 2.637250 17 H 5.730690 6.057489 4.574360 5.076793 4.762987 18 H 6.199376 6.130121 5.287519 6.192138 6.115062 19 H 5.095951 4.737685 4.576894 5.735975 6.014589 20 H 2.846097 2.572194 2.655227 3.878965 4.513790 21 C 4.201823 5.114445 4.471477 3.791656 4.434512 22 H 5.109792 6.071555 5.308856 4.431549 4.903574 23 C 3.517185 4.531871 3.420149 2.726508 3.279971 24 H 4.135534 5.204242 3.667262 2.779053 2.915569 25 O 2.867701 3.645764 2.978769 2.896338 3.690756 26 C 2.740105 3.285599 3.452105 3.547596 4.567220 27 C 3.804198 4.455453 4.479052 4.195017 5.103970 28 H 4.458394 4.948290 5.324718 5.100299 6.053872 29 H 2.811467 2.936801 3.730321 4.188357 5.265616 6 7 8 9 10 6 C 0.000000 7 H 1.083068 0.000000 8 C 1.406379 2.218033 0.000000 9 H 2.221618 2.669730 1.083018 0.000000 10 C 3.692263 4.618345 3.694315 4.618337 0.000000 11 C 4.707135 5.603798 4.446706 5.180703 1.396921 12 C 6.007531 6.896945 5.807402 6.559561 2.409057 13 C 6.445107 7.326646 6.449338 7.329835 2.785593 14 C 5.739264 6.595858 5.949334 6.936741 2.409622 15 C 4.358974 5.229767 4.629774 5.651294 1.396965 16 H 4.060261 4.858796 4.557663 5.631860 2.153156 17 H 6.425829 7.235985 6.755366 7.781575 3.391745 18 H 7.524241 8.395568 7.528935 8.399524 3.870976 19 H 6.848584 7.719596 6.531947 7.175747 3.391061 20 H 4.698530 5.549228 4.221859 4.763295 2.152643 21 C 2.665407 2.736911 3.026641 3.379495 5.697687 22 H 3.265307 2.970652 3.827423 4.053219 6.558448 23 C 2.092821 2.526940 2.727503 3.493726 4.505532 24 H 2.611808 2.915777 3.546679 4.409037 4.548804 25 O 2.528864 3.351130 2.524942 3.346387 3.910136 26 C 2.725889 3.476467 2.103207 2.528088 4.545759 27 C 2.997612 3.324957 2.676072 2.760364 5.711905 28 H 3.793847 3.983955 3.277536 2.996187 6.585651 29 H 3.553416 4.396124 2.619843 2.897456 4.632120 11 12 13 14 15 11 C 0.000000 12 C 1.394425 0.000000 13 C 2.422022 1.396405 0.000000 14 C 2.795527 2.415861 1.396728 0.000000 15 C 2.428640 2.794022 2.421004 1.393839 0.000000 16 H 3.407683 3.878447 3.407588 2.159597 1.084464 17 H 3.880964 3.401735 2.157526 1.085447 2.146581 18 H 3.404855 2.156364 1.085383 2.156412 3.403846 19 H 2.146554 1.085422 2.157048 3.401658 3.879436 20 H 1.083849 2.160452 3.408259 3.879332 3.407138 21 C 6.849143 8.059204 8.286222 7.358626 6.001922 22 H 7.729048 8.949773 9.156678 8.187524 6.825835 23 C 5.761094 6.886629 6.992200 5.996755 4.652322 24 H 5.901565 6.907759 6.826271 5.695060 4.411158 25 O 5.072016 6.148753 6.292024 5.397907 4.118379 26 C 5.473125 6.659054 7.039949 6.342895 5.075402 27 C 6.689334 7.930134 8.308033 7.539105 6.213732 28 H 7.451820 8.722913 9.197899 8.506487 7.191264 29 H 5.363814 6.478604 6.927559 6.375999 5.230558 16 17 18 19 20 16 H 0.000000 17 H 2.481462 0.000000 18 H 4.304782 2.487521 0.000000 19 H 4.963846 4.302140 2.487303 0.000000 20 H 4.296671 4.964754 4.305615 2.482212 0.000000 21 C 5.376264 7.817448 9.325669 8.963946 6.939094 22 H 6.138807 8.602902 10.195904 9.862847 7.806121 23 C 3.971563 6.418617 8.014567 7.849723 6.015746 24 H 3.555733 5.971874 7.803454 7.929791 6.311298 25 O 3.607635 5.885373 7.298008 7.076916 5.338018 26 C 4.760942 6.956885 8.063726 7.465010 5.482269 27 C 5.769434 8.105189 9.349257 8.744915 6.641810 28 H 6.806671 9.113377 10.240606 9.471169 7.283228 29 H 5.080242 7.032265 7.907845 7.198029 5.316063 21 22 23 24 25 21 C 0.000000 22 H 1.081513 0.000000 23 C 1.418255 2.226989 0.000000 24 H 2.262654 2.749074 1.082937 0.000000 25 O 2.266582 3.301745 1.371556 2.079367 0.000000 26 C 2.236727 3.292256 2.157206 3.162658 1.369253 27 C 1.379923 2.217910 2.230761 3.280395 2.265100 28 H 2.217264 2.716105 3.286115 4.320168 3.299987 29 H 3.284195 4.323669 3.165230 4.096918 2.081626 26 27 28 29 26 C 0.000000 27 C 1.419350 0.000000 28 H 2.227108 1.081528 0.000000 29 H 1.082855 2.262980 2.746997 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.317753 1.368535 0.400936 2 8 0 0.109954 2.425797 -0.016926 3 7 0 0.433482 0.186143 0.555091 4 6 0 -0.340548 -0.827962 1.152536 5 8 0 0.065418 -1.926610 1.473124 6 6 0 -1.731268 -0.299606 1.238785 7 1 0 -2.383749 -0.700826 2.004505 8 6 0 -1.713675 1.036016 0.798665 9 1 0 -2.345285 1.834315 1.168418 10 6 0 1.779069 0.027443 0.141797 11 6 0 2.719155 1.014186 0.448336 12 6 0 4.039879 0.852127 0.031385 13 6 0 4.423680 -0.290723 -0.673268 14 6 0 3.476495 -1.274070 -0.967747 15 6 0 2.150455 -1.116948 -0.568100 16 1 0 1.409524 -1.875533 -0.795325 17 1 0 3.766473 -2.165239 -1.515402 18 1 0 5.454214 -0.414871 -0.990514 19 1 0 4.770156 1.620398 0.265043 20 1 0 2.414477 1.898180 0.996473 21 6 0 -3.838208 -0.811937 -0.311285 22 1 0 -4.630110 -1.363391 0.177037 23 6 0 -2.498567 -1.253665 -0.458544 24 1 0 -2.107270 -2.263297 -0.441716 25 8 0 -1.837719 -0.382477 -1.286479 26 6 0 -2.516824 0.796200 -1.130304 27 6 0 -3.846118 0.503555 -0.727944 28 1 0 -4.648560 1.224264 -0.648145 29 1 0 -2.150099 1.630416 -1.715257 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0173283 0.2964767 0.2720406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1294.1398521391 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.77D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999993 0.001811 0.002944 -0.001240 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.732732728 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16470587D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20088380069 words. Actual scratch disk usage= 15902652581 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1387509239D+00 E2= -0.3915260563D+00 alpha-beta T2 = 0.6888036648D+00 E2= -0.2081260924D+01 beta-beta T2 = 0.1387509239D+00 E2= -0.3915260563D+00 ANorm= 0.1402250161D+01 E2 = -0.2864313037D+01 EUMP2 = -0.81859704576455D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.15D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.95D-04 Max=1.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.65D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.71D-04 Max=1.15D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.59D-05 Max=2.87D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.01D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.75D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.21D-06 Max=9.21D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=5.53D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.55D-07 Max=2.30D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.72D-07 Max=4.93D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.11D-08 Max=2.53D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-08 Max=6.62D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.00D-08 Max=1.71D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.38D-09 Max=9.34D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-09 Max=2.38D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.37D-10 Max=2.27D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.78D-10 Max=5.01D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.07D-11 Max=3.47D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.76D-11 Max=9.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000111789 0.003425529 -0.003197157 2 8 0.000296730 -0.000668024 0.002042890 3 7 0.000200055 -0.002266559 0.000582191 4 6 -0.002663928 0.005924204 0.001841419 5 8 0.001663094 -0.001560198 -0.001253778 6 6 -0.000634528 -0.005246045 -0.000175766 7 1 0.000031395 -0.000054094 0.000328361 8 6 -0.001695083 -0.002937339 -0.000997608 9 1 0.000078494 -0.000021209 -0.000555558 10 6 -0.000499090 -0.000170716 0.000101517 11 6 0.000429503 0.000002601 0.000251243 12 6 0.000017133 0.000304257 -0.000271037 13 6 -0.000284143 -0.000071785 -0.000049115 14 6 -0.000245169 -0.000139411 0.000126109 15 6 0.000461833 0.000290336 0.000033111 16 1 -0.000053592 -0.000168899 0.000281889 17 1 0.000088485 -0.000083618 0.000107396 18 1 -0.000076224 -0.000020214 -0.000033907 19 1 0.000122102 0.000110760 -0.000029965 20 1 0.000057272 0.000120304 -0.000313129 21 6 0.000891760 -0.000350614 0.000326990 22 1 0.000002832 -0.000267544 0.000226470 23 6 0.001280743 -0.000597437 0.001127302 24 1 -0.000135255 0.000040632 0.000115229 25 8 -0.000059012 0.004560248 -0.001442268 26 6 -0.000385070 -0.002346937 -0.000600237 27 6 0.000314848 0.002365099 0.001777508 28 1 0.000104382 -0.000051661 -0.000107060 29 1 0.000578642 -0.000121666 -0.000243040 ------------------------------------------------------------------- Cartesian Forces: Max 0.005924204 RMS 0.001395934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002154496 RMS 0.000540444 Search for a saddle point. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00093 0.01142 0.01174 0.01348 0.01473 Eigenvalues --- 0.01585 0.01926 0.02013 0.02174 0.02178 Eigenvalues --- 0.02194 0.02202 0.02209 0.02212 0.02215 Eigenvalues --- 0.02219 0.02222 0.02767 0.03470 0.03820 Eigenvalues --- 0.03960 0.04176 0.04562 0.04927 0.05569 Eigenvalues --- 0.06604 0.07059 0.07311 0.07804 0.08587 Eigenvalues --- 0.09596 0.10429 0.13048 0.13551 0.14963 Eigenvalues --- 0.15612 0.15820 0.15995 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16408 0.21855 0.22000 Eigenvalues --- 0.22000 0.23508 0.24941 0.24970 0.24997 Eigenvalues --- 0.25000 0.31444 0.31586 0.34841 0.34877 Eigenvalues --- 0.35590 0.35591 0.35595 0.35892 0.35936 Eigenvalues --- 0.36093 0.36106 0.36128 0.36140 0.36146 Eigenvalues --- 0.36159 0.36600 0.41399 0.41660 0.42668 Eigenvalues --- 0.42720 0.42736 0.43588 0.45454 0.46799 Eigenvalues --- 0.46959 0.47223 0.47447 0.49413 1.00401 Eigenvalues --- 1.00599 Eigenvectors required to have negative eigenvalues: D31 D24 D22 D51 D50 1 0.19975 -0.19174 -0.19136 -0.19103 -0.19093 D45 D44 D49 D43 D41 1 -0.18895 -0.18885 -0.18613 -0.18404 -0.17787 RFO step: Lambda0=1.131507005D-03 Lambda=-5.76593284D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02478544 RMS(Int)= 0.00026090 Iteration 2 RMS(Cart)= 0.00038026 RMS(Int)= 0.00004755 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00004755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29533 0.00203 0.00000 0.00116 0.00116 2.29649 R2 2.66322 -0.00085 0.00000 -0.00167 -0.00163 2.66159 R3 2.81395 -0.00012 0.00000 -0.00034 -0.00036 2.81359 R4 2.66208 -0.00012 0.00000 -0.00046 -0.00041 2.66167 R5 2.67688 0.00010 0.00000 -0.00005 -0.00005 2.67684 R6 2.29476 0.00215 0.00000 0.00122 0.00122 2.29598 R7 2.81607 -0.00059 0.00000 -0.00048 -0.00049 2.81558 R8 2.04670 -0.00024 0.00000 -0.00027 -0.00027 2.04643 R9 2.65767 -0.00106 0.00000 -0.00097 -0.00106 2.65662 R10 3.95486 0.00147 0.00000 0.00645 0.00644 3.96130 R11 2.04661 -0.00024 0.00000 -0.00027 -0.00027 2.04634 R12 3.97449 0.00116 0.00000 0.00757 0.00757 3.98205 R13 2.63980 -0.00005 0.00000 0.00002 0.00002 2.63982 R14 2.63988 0.00011 0.00000 0.00021 0.00021 2.64009 R15 2.63508 -0.00011 0.00000 -0.00004 -0.00004 2.63504 R16 2.04818 -0.00025 0.00000 -0.00031 -0.00031 2.04787 R17 2.63882 -0.00051 0.00000 -0.00051 -0.00051 2.63831 R18 2.05115 -0.00005 0.00000 -0.00002 -0.00002 2.05113 R19 2.63943 -0.00046 0.00000 -0.00045 -0.00045 2.63898 R20 2.05108 -0.00008 0.00000 -0.00008 -0.00008 2.05100 R21 2.63397 -0.00028 0.00000 -0.00024 -0.00024 2.63373 R22 2.05120 -0.00005 0.00000 -0.00002 -0.00002 2.05117 R23 2.04934 -0.00029 0.00000 -0.00036 -0.00036 2.04898 R24 2.04376 -0.00016 0.00000 -0.00018 -0.00018 2.04359 R25 2.68011 -0.00055 0.00000 0.00048 0.00048 2.68060 R26 2.60768 0.00027 0.00000 0.00050 0.00053 2.60820 R27 2.04645 -0.00017 0.00000 -0.00017 -0.00017 2.04629 R28 2.59186 -0.00058 0.00000 -0.00146 -0.00141 2.59045 R29 2.58751 0.00085 0.00000 0.00189 0.00186 2.58937 R30 2.68218 -0.00160 0.00000 -0.00327 -0.00326 2.67892 R31 2.04630 -0.00023 0.00000 -0.00027 -0.00027 2.04603 R32 2.04379 -0.00013 0.00000 -0.00013 -0.00013 2.04366 A1 2.18978 -0.00050 0.00000 -0.00116 -0.00113 2.18865 A2 2.23490 0.00020 0.00000 0.00045 0.00048 2.23539 A3 1.85786 0.00031 0.00000 0.00075 0.00068 1.85854 A4 1.93635 -0.00041 0.00000 -0.00084 -0.00084 1.93551 A5 2.17539 0.00002 0.00000 -0.00007 -0.00010 2.17529 A6 2.17126 0.00038 0.00000 0.00070 0.00067 2.17193 A7 2.18900 -0.00063 0.00000 -0.00170 -0.00180 2.18720 A8 1.85677 0.00024 0.00000 0.00227 0.00211 1.85888 A9 2.23634 0.00042 0.00000 0.00068 0.00058 2.23692 A10 2.06212 0.00065 0.00000 0.00462 0.00459 2.06671 A11 1.88276 0.00006 0.00000 -0.00084 -0.00090 1.88186 A12 1.70478 -0.00159 0.00000 -0.00743 -0.00737 1.69742 A13 2.19026 -0.00031 0.00000 0.00302 0.00303 2.19328 A14 1.75548 0.00086 0.00000 -0.00238 -0.00227 1.75321 A15 1.75556 -0.00018 0.00000 -0.00271 -0.00289 1.75267 A16 1.88324 -0.00011 0.00000 0.00045 0.00039 1.88363 A17 2.06383 0.00045 0.00000 0.00185 0.00187 2.06570 A18 1.70971 -0.00138 0.00000 -0.01325 -0.01312 1.69659 A19 2.19677 -0.00016 0.00000 -0.00093 -0.00089 2.19588 A20 1.74564 0.00019 0.00000 0.00220 0.00200 1.74765 A21 1.74616 0.00066 0.00000 0.00669 0.00673 1.75290 A22 2.08990 0.00051 0.00000 0.00101 0.00101 2.09090 A23 2.08584 -0.00018 0.00000 -0.00056 -0.00056 2.08529 A24 2.10744 -0.00033 0.00000 -0.00045 -0.00045 2.10700 A25 2.08253 0.00004 0.00000 0.00004 0.00004 2.08257 A26 2.09200 -0.00022 0.00000 -0.00074 -0.00074 2.09125 A27 2.10861 0.00018 0.00000 0.00072 0.00071 2.10932 A28 2.10172 0.00009 0.00000 0.00015 0.00015 2.10186 A29 2.08359 0.00012 0.00000 0.00046 0.00046 2.08405 A30 2.09786 -0.00021 0.00000 -0.00061 -0.00061 2.09725 A31 2.09002 0.00005 0.00000 0.00004 0.00004 2.09005 A32 2.09678 -0.00003 0.00000 -0.00003 -0.00003 2.09676 A33 2.09638 -0.00002 0.00000 -0.00001 -0.00001 2.09637 A34 2.10058 0.00002 0.00000 -0.00004 -0.00004 2.10054 A35 2.09813 -0.00017 0.00000 -0.00050 -0.00050 2.09763 A36 2.08446 0.00015 0.00000 0.00053 0.00053 2.08499 A37 2.08400 0.00014 0.00000 0.00025 0.00025 2.08425 A38 2.09194 -0.00021 0.00000 -0.00070 -0.00070 2.09124 A39 2.10722 0.00008 0.00000 0.00046 0.00046 2.10767 A40 2.18916 -0.00001 0.00000 -0.00047 -0.00045 2.18871 A41 2.23727 -0.00024 0.00000 -0.00111 -0.00110 2.23617 A42 1.84521 0.00026 0.00000 0.00286 0.00280 1.84800 A43 1.69120 -0.00042 0.00000 0.00326 0.00320 1.69441 A44 1.85452 0.00009 0.00000 -0.00241 -0.00232 1.85220 A45 1.59416 0.00097 0.00000 0.00271 0.00263 1.59679 A46 2.25243 0.00026 0.00000 -0.00098 -0.00096 2.25147 A47 1.89648 -0.00025 0.00000 -0.00201 -0.00201 1.89448 A48 2.01249 -0.00029 0.00000 0.00136 0.00136 2.01384 A49 1.81209 -0.00046 0.00000 -0.00184 -0.00191 1.81018 A50 1.58417 0.00076 0.00000 0.00995 0.00984 1.59401 A51 1.69225 0.00006 0.00000 -0.00188 -0.00189 1.69035 A52 1.85279 0.00009 0.00000 0.00047 0.00055 1.85334 A53 1.89584 0.00012 0.00000 -0.00054 -0.00058 1.89526 A54 2.01926 -0.00041 0.00000 -0.00448 -0.00445 2.01481 A55 2.25126 -0.00012 0.00000 0.00126 0.00126 2.25252 A56 1.85124 -0.00034 0.00000 -0.00357 -0.00367 1.84757 A57 2.23603 0.00005 0.00000 0.00040 0.00037 2.23640 A58 2.18756 0.00022 0.00000 0.00098 0.00096 2.18851 D1 3.06783 0.00025 0.00000 0.00188 0.00194 3.06977 D2 -0.09371 -0.00025 0.00000 -0.00933 -0.00931 -0.10301 D3 -0.10966 0.00062 0.00000 0.00291 0.00294 -0.10671 D4 3.01199 0.00013 0.00000 -0.00830 -0.00830 3.00369 D5 -3.12578 0.00024 0.00000 0.01442 0.01439 -3.11139 D6 -0.49471 0.00047 0.00000 0.01634 0.01633 -0.47838 D7 1.35479 0.00056 0.00000 0.01680 0.01692 1.37171 D8 0.05294 -0.00013 0.00000 0.01340 0.01339 0.06633 D9 2.68401 0.00011 0.00000 0.01532 0.01533 2.69934 D10 -1.74968 0.00019 0.00000 0.01578 0.01593 -1.73375 D11 -3.06699 0.00008 0.00000 0.01033 0.01025 -3.05674 D12 0.12108 -0.00082 0.00000 -0.01694 -0.01698 0.10410 D13 0.09449 0.00058 0.00000 0.02152 0.02148 0.11597 D14 -3.00062 -0.00032 0.00000 -0.00575 -0.00575 -3.00638 D15 0.81125 0.00041 0.00000 0.01093 0.01095 0.82220 D16 -2.33110 0.00050 0.00000 0.01315 0.01318 -2.31793 D17 -2.35292 -0.00015 0.00000 -0.00178 -0.00180 -2.35472 D18 0.78792 -0.00007 0.00000 0.00045 0.00042 0.78834 D19 -2.69914 0.00018 0.00000 0.01344 0.01344 -2.68570 D20 -0.08429 0.00068 0.00000 0.02511 0.02514 -0.05915 D21 1.72707 -0.00007 0.00000 0.01930 0.01917 1.74624 D22 0.49060 -0.00071 0.00000 -0.01473 -0.01474 0.47586 D23 3.10545 -0.00021 0.00000 -0.00306 -0.00304 3.10241 D24 -1.36637 -0.00097 0.00000 -0.00887 -0.00901 -1.37538 D25 0.01912 -0.00033 0.00000 -0.02350 -0.02349 -0.00437 D26 -2.56252 -0.00082 0.00000 -0.02669 -0.02669 -2.58922 D27 1.79621 -0.00177 0.00000 -0.03690 -0.03683 1.75938 D28 2.58503 0.00060 0.00000 -0.01028 -0.01026 2.57477 D29 0.00339 0.00011 0.00000 -0.01346 -0.01346 -0.01007 D30 -1.92107 -0.00084 0.00000 -0.02367 -0.02360 -1.94466 D31 -1.75617 0.00144 0.00000 -0.01424 -0.01424 -1.77041 D32 1.94538 0.00095 0.00000 -0.01743 -0.01744 1.92793 D33 0.02092 -0.00000 0.00000 -0.02764 -0.02758 -0.00666 D34 3.07852 0.00067 0.00000 0.03299 0.03304 3.11156 D35 0.73740 0.00056 0.00000 0.03348 0.03351 0.77090 D36 -1.30264 0.00052 0.00000 0.03154 0.03159 -1.27104 D37 0.97314 0.00023 0.00000 0.03097 0.03098 1.00413 D38 -1.36798 0.00012 0.00000 0.03147 0.03145 -1.33653 D39 2.87517 0.00008 0.00000 0.02953 0.02954 2.90471 D40 -1.28668 0.00030 0.00000 0.02970 0.02971 -1.25696 D41 2.65539 0.00019 0.00000 0.03019 0.03018 2.68557 D42 0.61535 0.00015 0.00000 0.02825 0.02827 0.64362 D43 1.25768 -0.00016 0.00000 0.02763 0.02762 1.28530 D44 -3.12541 0.00007 0.00000 0.02830 0.02825 -3.09717 D45 -0.78585 -0.00000 0.00000 0.02896 0.02893 -0.75692 D46 -0.65990 0.00024 0.00000 0.02985 0.02991 -0.62999 D47 1.24019 0.00047 0.00000 0.03053 0.03054 1.27072 D48 -2.70344 0.00040 0.00000 0.03118 0.03122 -2.67222 D49 -2.91938 0.00010 0.00000 0.02753 0.02756 -2.89183 D50 -1.01929 0.00032 0.00000 0.02820 0.02818 -0.99111 D51 1.32027 0.00026 0.00000 0.02886 0.02886 1.34913 D52 -3.13602 0.00009 0.00000 0.00228 0.00228 -3.13374 D53 -0.00492 0.00012 0.00000 0.00343 0.00343 -0.00149 D54 0.00634 0.00000 0.00000 0.00003 0.00003 0.00637 D55 3.13744 0.00003 0.00000 0.00118 0.00118 3.13861 D56 -3.13590 -0.00008 0.00000 -0.00173 -0.00173 -3.13763 D57 -0.00291 -0.00004 0.00000 -0.00036 -0.00036 -0.00327 D58 0.00493 0.00001 0.00000 0.00052 0.00052 0.00545 D59 3.13792 0.00005 0.00000 0.00188 0.00188 3.13980 D60 -0.01165 -0.00002 0.00000 -0.00055 -0.00055 -0.01219 D61 3.13668 -0.00001 0.00000 0.00002 0.00002 3.13669 D62 3.14054 -0.00004 0.00000 -0.00170 -0.00170 3.13884 D63 0.00568 -0.00003 0.00000 -0.00114 -0.00114 0.00455 D64 0.00567 0.00002 0.00000 0.00051 0.00051 0.00618 D65 -3.13529 0.00001 0.00000 0.00043 0.00043 -3.13486 D66 3.14048 0.00001 0.00000 -0.00006 -0.00006 3.14043 D67 -0.00048 0.00001 0.00000 -0.00014 -0.00014 -0.00062 D68 0.00577 -0.00000 0.00000 0.00005 0.00005 0.00582 D69 3.14118 -0.00001 0.00000 -0.00047 -0.00047 3.14070 D70 -3.13645 0.00000 0.00000 0.00013 0.00013 -3.13632 D71 -0.00105 -0.00001 0.00000 -0.00039 -0.00039 -0.00144 D72 -0.01100 -0.00001 0.00000 -0.00056 -0.00056 -0.01156 D73 3.13927 -0.00005 0.00000 -0.00193 -0.00193 3.13734 D74 3.13673 -0.00001 0.00000 -0.00003 -0.00003 3.13670 D75 0.00382 -0.00004 0.00000 -0.00141 -0.00141 0.00241 D76 -1.65133 0.00039 0.00000 0.00560 0.00552 -1.64581 D77 0.39891 0.00024 0.00000 0.00486 0.00486 0.40376 D78 2.99532 -0.00046 0.00000 0.00187 0.00191 2.99722 D79 1.33833 0.00046 0.00000 0.01392 0.01381 1.35214 D80 -2.89461 0.00032 0.00000 0.01318 0.01314 -2.88147 D81 -0.29820 -0.00039 0.00000 0.01019 0.01019 -0.28801 D82 3.00032 -0.00044 0.00000 -0.01059 -0.01063 2.98970 D83 -0.00705 0.00014 0.00000 0.00688 0.00687 -0.00018 D84 0.01628 -0.00054 0.00000 -0.01931 -0.01930 -0.00303 D85 -2.99110 0.00003 0.00000 -0.00183 -0.00180 -2.99290 D86 -1.24721 0.00104 0.00000 -0.00133 -0.00125 -1.24846 D87 0.45870 0.00091 0.00000 0.00291 0.00290 0.46160 D88 3.13862 0.00051 0.00000 -0.00026 -0.00023 3.13838 D89 1.25623 -0.00111 0.00000 -0.01514 -0.01521 1.24102 D90 -0.44732 -0.00144 0.00000 -0.01652 -0.01653 -0.46385 D91 -3.13541 -0.00069 0.00000 -0.01030 -0.01037 3.13741 D92 -1.35532 0.00034 0.00000 0.01268 0.01279 -1.34253 D93 1.65685 -0.00022 0.00000 -0.00421 -0.00413 1.65272 D94 0.27085 0.00119 0.00000 0.02255 0.02253 0.29338 D95 -3.00016 0.00063 0.00000 0.00566 0.00561 -2.99455 D96 2.87969 0.00022 0.00000 0.01315 0.01317 2.89286 D97 -0.39133 -0.00034 0.00000 -0.00374 -0.00375 -0.39508 Item Value Threshold Converged? Maximum Force 0.002154 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.142909 0.001800 NO RMS Displacement 0.024813 0.001200 NO Predicted change in Energy=-2.288223D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031489 -0.046226 -0.006258 2 8 0 -0.027044 -0.032031 1.208901 3 7 0 1.113516 -0.043862 -0.826437 4 6 0 0.758749 -0.157812 -2.184752 5 8 0 1.540794 -0.266054 -3.108263 6 6 0 -0.728618 -0.090619 -2.240871 7 1 0 -1.235055 -0.567870 -3.070616 8 6 0 -1.206241 -0.019291 -0.920598 9 1 0 -2.145149 -0.423866 -0.563682 10 6 0 2.441757 0.095319 -0.354274 11 6 0 2.874297 -0.664043 0.735542 12 6 0 4.180973 -0.512210 1.198035 13 6 0 5.054133 0.378332 0.570566 14 6 0 4.613034 1.126946 -0.522679 15 6 0 3.305019 0.994468 -0.985250 16 1 0 2.954409 1.575304 -1.831033 17 1 0 5.285675 1.821973 -1.015286 18 1 0 6.072102 0.488164 0.930619 19 1 0 4.517095 -1.098192 2.047601 20 1 0 2.191522 -1.355120 1.215757 21 6 0 -2.296105 1.969983 -2.901567 22 1 0 -2.870044 1.820026 -3.805765 23 6 0 -0.881476 1.921472 -2.808594 24 1 0 -0.141960 2.071823 -3.585170 25 8 0 -0.512224 2.339916 -1.556526 26 6 0 -1.602742 2.045557 -0.780850 27 6 0 -2.757370 2.052056 -1.603317 28 1 0 -3.777521 1.981679 -1.251328 29 1 0 -1.510333 2.300412 0.267377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215251 0.000000 3 N 1.408451 2.333156 0.000000 4 C 2.320078 3.485710 1.408496 0.000000 5 O 3.484656 4.598999 2.332095 1.214983 0.000000 6 C 2.341250 3.520875 2.322986 1.489941 2.435852 7 H 3.333313 4.478916 3.290397 2.219946 2.792463 8 C 1.488888 2.434222 2.321797 2.340611 3.520365 9 H 2.218309 2.789616 3.291252 3.336356 4.481737 10 C 2.501619 2.924845 1.416522 2.499447 2.920065 11 C 3.061953 3.006873 2.434082 3.641418 4.087966 12 C 4.405939 4.235339 3.705015 4.824983 5.057207 13 C 5.135808 5.137531 4.202181 5.131232 5.127628 14 C 4.818155 5.086446 3.702660 4.389601 4.250218 15 C 3.629566 4.119544 2.430233 3.041388 3.034566 16 H 3.856779 4.551240 2.649490 2.819526 2.649570 17 H 5.725428 6.050564 4.574266 5.077426 4.771221 18 H 6.198155 6.127612 5.287521 6.193104 6.116712 19 H 5.100450 4.742291 4.577779 5.737795 6.011136 20 H 2.854522 2.583146 2.655570 3.879413 4.506292 21 C 4.192421 5.104179 4.470710 3.791236 4.445714 22 H 5.096719 6.054721 5.312177 4.439332 4.928867 23 C 3.528088 4.548242 3.430959 2.720835 3.277570 24 H 4.160162 5.236653 3.696343 2.782754 2.919721 25 O 2.885848 3.675476 2.976316 2.872053 3.662493 26 C 2.728441 3.279986 3.427216 3.521707 4.543371 27 C 3.792600 4.439219 4.469918 4.193409 5.110060 28 H 4.437945 4.916689 5.310893 5.101612 6.065062 29 H 2.787216 2.920087 3.684648 4.147835 5.224086 6 7 8 9 10 6 C 0.000000 7 H 1.082925 0.000000 8 C 1.405821 2.219087 0.000000 9 H 2.220490 2.670903 1.082875 0.000000 10 C 3.693927 4.619230 3.693474 4.620943 0.000000 11 C 4.708380 5.602041 4.450764 5.190424 1.396933 12 C 6.008985 6.896220 5.809790 6.567440 2.409072 13 C 6.447037 7.328533 6.447787 7.332100 2.785665 14 C 5.741767 6.600344 5.944423 6.933956 2.409784 15 C 4.361676 5.234684 4.624213 5.647452 1.397075 16 H 4.062997 4.866351 4.547816 5.622130 2.152668 17 H 6.428980 7.242627 6.748643 7.775916 3.392070 18 H 7.526163 8.397597 7.527203 8.401663 3.871005 19 H 6.850088 7.717812 6.536881 7.187421 3.391239 20 H 4.698346 5.543843 4.230041 4.779158 2.152067 21 C 2.672005 2.755921 3.011519 3.349478 5.696525 22 H 3.268817 2.985914 3.804670 4.008943 6.565260 23 C 2.096231 2.527943 2.727006 3.483836 4.516902 24 H 2.612941 2.903033 3.550408 4.401206 4.584850 25 O 2.534295 3.357108 2.540063 3.360160 3.899953 26 C 2.731117 3.494027 2.107211 2.537601 4.510363 27 C 3.018835 3.366663 2.676300 2.754241 5.693843 28 H 3.816991 4.034122 3.274865 2.987331 6.560677 29 H 3.552381 4.409651 2.623886 2.918106 4.568140 11 12 13 14 15 11 C 0.000000 12 C 1.394402 0.000000 13 C 2.421868 1.396134 0.000000 14 C 2.795348 2.415443 1.396487 0.000000 15 C 2.428436 2.793583 2.420658 1.393710 0.000000 16 H 3.407110 3.877812 3.407236 2.159595 1.084272 17 H 3.880775 3.401112 2.156997 1.085435 2.146780 18 H 3.404643 2.156067 1.085340 2.156153 3.403476 19 H 2.146805 1.085410 2.156424 3.400998 3.878987 20 H 1.083686 2.160724 3.408177 3.878987 3.406592 21 C 6.848336 8.057329 8.283420 7.355679 5.999707 22 H 7.732498 8.955121 9.166424 8.200944 6.838732 23 C 5.775087 6.899586 7.002247 6.003859 4.659470 24 H 5.937283 6.945793 6.865671 5.734250 4.449938 25 O 5.074040 6.143968 6.273489 5.367347 4.087534 26 C 5.448418 6.626426 6.994280 6.288591 5.023215 27 C 6.675562 7.909718 8.279293 7.506428 6.184905 28 H 7.429278 8.692324 9.159046 8.465395 7.155959 29 H 5.313394 6.416225 6.846790 6.284651 5.144140 16 17 18 19 20 16 H 0.000000 17 H 2.482154 0.000000 18 H 4.304487 2.486777 0.000000 19 H 4.963202 4.301088 2.486407 0.000000 20 H 4.295615 4.964399 4.305566 2.483197 0.000000 21 C 5.373054 7.814304 9.322463 8.962570 6.938837 22 H 6.154974 8.619891 10.206330 9.866495 7.804914 23 C 3.973597 6.423364 8.024234 7.864196 6.031151 24 H 3.593193 6.010487 7.843144 7.967679 6.343342 25 O 3.560552 5.846096 7.277928 7.078445 5.352485 26 C 4.700175 6.896031 8.016098 7.438797 5.472429 27 C 5.736163 8.067793 9.318056 8.727606 6.636833 28 H 6.769052 9.067675 10.198360 9.442944 7.269815 29 H 4.986284 6.932521 7.824159 7.144901 5.288295 21 22 23 24 25 21 C 0.000000 22 H 1.081419 0.000000 23 C 1.418510 2.226891 0.000000 24 H 2.262305 2.748546 1.082848 0.000000 25 O 2.264556 3.299799 1.370809 2.079511 0.000000 26 C 2.232466 3.287405 2.155776 3.162086 1.370238 27 C 1.380201 2.217501 2.233545 3.281540 2.264008 28 H 2.217660 2.715657 3.288735 4.321139 3.299036 29 H 3.281589 4.320887 3.162382 4.094731 2.079521 26 27 28 29 26 C 0.000000 27 C 1.417625 0.000000 28 H 2.226003 1.081460 0.000000 29 H 1.082714 2.261919 2.747398 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.318635 1.373001 0.400395 2 8 0 0.112666 2.429186 -0.018280 3 7 0 0.431333 0.191726 0.561243 4 6 0 -0.347297 -0.820772 1.154914 5 8 0 0.060334 -1.915525 1.488884 6 6 0 -1.734121 -0.285173 1.253805 7 1 0 -2.383815 -0.676675 2.026688 8 6 0 -1.716380 1.042838 0.792932 9 1 0 -2.354900 1.843939 1.143855 10 6 0 1.775609 0.028660 0.145473 11 6 0 2.721251 1.009826 0.452877 12 6 0 4.039724 0.843647 0.030539 13 6 0 4.416142 -0.297875 -0.679690 14 6 0 3.463860 -1.275679 -0.975048 15 6 0 2.139900 -1.114229 -0.570708 16 1 0 1.394300 -1.867360 -0.799880 17 1 0 3.748593 -2.165540 -1.527535 18 1 0 5.445064 -0.425285 -1.000701 19 1 0 4.774621 1.607338 0.264672 20 1 0 2.422050 1.891905 1.006765 21 6 0 -3.844790 -0.781325 -0.307771 22 1 0 -4.653954 -1.298526 0.189447 23 6 0 -2.515138 -1.260270 -0.429462 24 1 0 -2.150806 -2.278922 -0.382900 25 8 0 -1.827703 -0.428344 -1.274712 26 6 0 -2.479901 0.770471 -1.152111 27 6 0 -3.822333 0.517925 -0.772958 28 1 0 -4.609704 1.257790 -0.726021 29 1 0 -2.080495 1.580443 -1.749346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0141105 0.2970746 0.2730520 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1294.5510300338 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.47D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.77D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 0.003878 0.000543 0.001060 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.732981340 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15252470D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20101058155 words. Actual scratch disk usage= 15913413227 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1387708785D+00 E2= -0.3915492593D+00 alpha-beta T2 = 0.6888470199D+00 E2= -0.2081299459D+01 beta-beta T2 = 0.1387708785D+00 E2= -0.3915492593D+00 ANorm= 0.1402279850D+01 E2 = -0.2864397978D+01 EUMP2 = -0.81859737931791D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.15D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.96D-04 Max=1.98D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.65D-04 Max=1.12D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=1.14D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=2.87D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.00D-05 Max=1.98D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.82D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.22D-06 Max=9.42D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.62D-06 Max=5.56D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.55D-07 Max=2.31D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.71D-07 Max=4.89D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.04D-08 Max=2.58D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.60D-08 Max=6.90D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.99D-09 Max=1.73D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.40D-09 Max=9.55D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.07D-09 Max=2.51D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.42D-10 Max=2.23D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.79D-10 Max=5.00D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.12D-11 Max=3.43D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.79D-11 Max=9.70D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114752 0.003111024 -0.001880669 2 8 0.000192209 -0.000611118 0.001345762 3 7 -0.000081415 -0.001301475 -0.000016117 4 6 -0.001209208 0.001581255 0.001233459 5 8 0.000880651 -0.000080627 -0.000836384 6 6 -0.001093936 -0.002485403 0.000497652 7 1 0.000093218 0.000032597 0.000223680 8 6 -0.000431124 -0.002802792 -0.000514586 9 1 0.000048950 0.000043213 -0.000357139 10 6 -0.000246585 0.000134525 0.000063154 11 6 0.000201030 0.000015586 0.000032222 12 6 -0.000006708 0.000116902 -0.000172820 13 6 -0.000173210 -0.000054842 0.000000036 14 6 -0.000186499 -0.000022634 -0.000005547 15 6 0.000329704 0.000174958 0.000112126 16 1 -0.000069068 -0.000082143 0.000113272 17 1 0.000048953 -0.000062864 0.000054190 18 1 -0.000052409 -0.000012968 -0.000015888 19 1 0.000054030 0.000075607 -0.000015735 20 1 -0.000017759 0.000063991 -0.000156677 21 6 0.000723088 0.000890318 -0.000771374 22 1 -0.000007036 -0.000049522 0.000087233 23 6 0.000010771 -0.000156240 0.000053626 24 1 -0.000035022 -0.000066750 0.000093568 25 8 0.000065926 0.001769413 -0.000252008 26 6 0.000479168 -0.000050845 0.000730697 27 6 0.000254925 -0.000007881 0.000560825 28 1 0.000068798 -0.000177684 -0.000143448 29 1 0.000273309 0.000016397 -0.000063111 ------------------------------------------------------------------- Cartesian Forces: Max 0.003111024 RMS 0.000736109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339287 RMS 0.000324516 Search for a saddle point. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00148 0.00863 0.01206 0.01374 0.01413 Eigenvalues --- 0.01593 0.01920 0.01981 0.02175 0.02183 Eigenvalues --- 0.02191 0.02202 0.02209 0.02212 0.02215 Eigenvalues --- 0.02219 0.02222 0.02947 0.03275 0.03503 Eigenvalues --- 0.03977 0.04100 0.04572 0.04929 0.05550 Eigenvalues --- 0.06608 0.07060 0.07124 0.08111 0.08317 Eigenvalues --- 0.08606 0.10429 0.12998 0.13550 0.14932 Eigenvalues --- 0.15612 0.15826 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16417 0.21821 0.22000 Eigenvalues --- 0.22000 0.23517 0.24953 0.24983 0.24993 Eigenvalues --- 0.24999 0.31436 0.31575 0.34841 0.34879 Eigenvalues --- 0.35590 0.35592 0.35596 0.35894 0.35938 Eigenvalues --- 0.36094 0.36104 0.36129 0.36141 0.36146 Eigenvalues --- 0.36176 0.36520 0.41369 0.41658 0.42670 Eigenvalues --- 0.42722 0.42736 0.43481 0.45459 0.46797 Eigenvalues --- 0.46978 0.47222 0.47462 0.49389 1.00073 Eigenvalues --- 1.00567 Eigenvectors required to have negative eigenvalues: D24 D22 D23 D51 D50 1 -0.23446 -0.22758 -0.22007 -0.18450 -0.18175 D37 D49 D38 D45 D39 1 -0.18106 -0.18016 -0.17903 -0.17685 -0.17642 RFO step: Lambda0=1.477238677D-03 Lambda=-5.01917505D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06306022 RMS(Int)= 0.00105751 Iteration 2 RMS(Cart)= 0.00205117 RMS(Int)= 0.00009150 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00009149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29649 0.00134 0.00000 0.00305 0.00305 2.29954 R2 2.66159 -0.00041 0.00000 -0.00319 -0.00322 2.65837 R3 2.81359 -0.00031 0.00000 -0.00275 -0.00275 2.81084 R4 2.66167 -0.00032 0.00000 -0.00250 -0.00253 2.65914 R5 2.67684 -0.00007 0.00000 -0.00102 -0.00102 2.67582 R6 2.29598 0.00121 0.00000 0.00266 0.00266 2.29865 R7 2.81558 -0.00032 0.00000 -0.00098 -0.00095 2.81463 R8 2.04643 -0.00023 0.00000 -0.00124 -0.00124 2.04519 R9 2.65662 -0.00085 0.00000 -0.00324 -0.00321 2.65340 R10 3.96130 0.00107 0.00000 0.02766 0.02767 3.98897 R11 2.04634 -0.00018 0.00000 -0.00084 -0.00084 2.04549 R12 3.98205 0.00081 0.00000 0.01965 0.01963 4.00168 R13 2.63982 -0.00017 0.00000 -0.00079 -0.00079 2.63904 R14 2.64009 0.00004 0.00000 0.00035 0.00035 2.64044 R15 2.63504 -0.00011 0.00000 -0.00035 -0.00035 2.63468 R16 2.04787 -0.00010 0.00000 -0.00031 -0.00031 2.04756 R17 2.63831 -0.00026 0.00000 -0.00090 -0.00090 2.63741 R18 2.05113 -0.00004 0.00000 -0.00011 -0.00011 2.05102 R19 2.63898 -0.00019 0.00000 -0.00056 -0.00056 2.63842 R20 2.05100 -0.00006 0.00000 -0.00022 -0.00022 2.05078 R21 2.63373 -0.00023 0.00000 -0.00089 -0.00089 2.63284 R22 2.05117 -0.00003 0.00000 -0.00009 -0.00009 2.05108 R23 2.04898 -0.00011 0.00000 -0.00034 -0.00034 2.04863 R24 2.04359 -0.00006 0.00000 -0.00015 -0.00015 2.04343 R25 2.68060 -0.00066 0.00000 -0.00306 -0.00309 2.67750 R26 2.60820 0.00048 0.00000 0.00247 0.00243 2.61063 R27 2.04629 -0.00010 0.00000 -0.00037 -0.00037 2.04591 R28 2.59045 0.00033 0.00000 0.00030 0.00042 2.59088 R29 2.58937 0.00021 0.00000 0.00269 0.00267 2.59204 R30 2.67892 -0.00022 0.00000 -0.00128 -0.00127 2.67765 R31 2.04603 -0.00003 0.00000 0.00018 0.00018 2.04621 R32 2.04366 -0.00010 0.00000 -0.00046 -0.00046 2.04320 A1 2.18865 -0.00020 0.00000 -0.00120 -0.00132 2.18733 A2 2.23539 0.00026 0.00000 0.00308 0.00297 2.23836 A3 1.85854 -0.00005 0.00000 -0.00137 -0.00124 1.85730 A4 1.93551 -0.00005 0.00000 -0.00066 -0.00079 1.93472 A5 2.17529 -0.00009 0.00000 -0.00117 -0.00156 2.17374 A6 2.17193 0.00012 0.00000 0.00054 0.00014 2.17207 A7 2.18720 -0.00015 0.00000 -0.00246 -0.00276 2.18444 A8 1.85888 -0.00000 0.00000 0.00199 0.00200 1.86088 A9 2.23692 0.00016 0.00000 -0.00020 -0.00051 2.23641 A10 2.06671 0.00033 0.00000 0.00617 0.00587 2.07258 A11 1.88186 0.00001 0.00000 -0.00322 -0.00324 1.87863 A12 1.69742 -0.00113 0.00000 -0.02743 -0.02746 1.66995 A13 2.19328 -0.00011 0.00000 0.01144 0.01138 2.20466 A14 1.75321 0.00048 0.00000 -0.00115 -0.00095 1.75225 A15 1.75267 0.00010 0.00000 -0.00045 -0.00074 1.75193 A16 1.88363 0.00013 0.00000 0.00269 0.00248 1.88611 A17 2.06570 0.00039 0.00000 0.01196 0.01186 2.07755 A18 1.69659 -0.00129 0.00000 -0.04082 -0.04066 1.65594 A19 2.19588 -0.00026 0.00000 0.00011 0.00004 2.19592 A20 1.74765 0.00009 0.00000 -0.00126 -0.00153 1.74611 A21 1.75290 0.00056 0.00000 0.01046 0.01060 1.76350 A22 2.09090 0.00013 0.00000 0.00050 0.00049 2.09140 A23 2.08529 -0.00004 0.00000 -0.00057 -0.00058 2.08471 A24 2.10700 -0.00009 0.00000 0.00007 0.00007 2.10706 A25 2.08257 -0.00001 0.00000 -0.00041 -0.00041 2.08216 A26 2.09125 -0.00013 0.00000 -0.00183 -0.00183 2.08943 A27 2.10932 0.00014 0.00000 0.00225 0.00225 2.11158 A28 2.10186 0.00003 0.00000 0.00015 0.00015 2.10202 A29 2.08405 0.00007 0.00000 0.00098 0.00098 2.08503 A30 2.09725 -0.00010 0.00000 -0.00114 -0.00114 2.09611 A31 2.09005 0.00005 0.00000 0.00051 0.00051 2.09057 A32 2.09676 -0.00003 0.00000 -0.00036 -0.00036 2.09640 A33 2.09637 -0.00002 0.00000 -0.00015 -0.00015 2.09622 A34 2.10054 -0.00004 0.00000 -0.00056 -0.00056 2.09998 A35 2.09763 -0.00007 0.00000 -0.00085 -0.00085 2.09678 A36 2.08499 0.00011 0.00000 0.00141 0.00141 2.08640 A37 2.08425 0.00005 0.00000 0.00021 0.00021 2.08447 A38 2.09124 -0.00013 0.00000 -0.00187 -0.00187 2.08936 A39 2.10767 0.00008 0.00000 0.00168 0.00168 2.10935 A40 2.18871 0.00011 0.00000 0.00000 -0.00003 2.18868 A41 2.23617 -0.00002 0.00000 -0.00136 -0.00139 2.23477 A42 1.84800 -0.00013 0.00000 -0.00079 -0.00085 1.84715 A43 1.69441 0.00002 0.00000 0.01222 0.01217 1.70658 A44 1.85220 0.00011 0.00000 -0.00353 -0.00341 1.84879 A45 1.59679 0.00016 0.00000 -0.00141 -0.00152 1.59527 A46 2.25147 -0.00006 0.00000 -0.00402 -0.00405 2.24741 A47 1.89448 0.00008 0.00000 -0.00115 -0.00112 1.89335 A48 2.01384 -0.00016 0.00000 0.00131 0.00129 2.01514 A49 1.81018 -0.00013 0.00000 -0.00191 -0.00204 1.80814 A50 1.59401 0.00030 0.00000 0.01452 0.01435 1.60836 A51 1.69035 -0.00016 0.00000 -0.01123 -0.01120 1.67915 A52 1.85334 0.00002 0.00000 -0.00095 -0.00082 1.85252 A53 1.89526 -0.00021 0.00000 -0.00189 -0.00185 1.89341 A54 2.01481 -0.00009 0.00000 -0.00561 -0.00554 2.00927 A55 2.25252 0.00021 0.00000 0.00718 0.00710 2.25961 A56 1.84757 0.00012 0.00000 0.00004 0.00005 1.84761 A57 2.23640 -0.00018 0.00000 -0.00252 -0.00255 2.23385 A58 2.18851 0.00006 0.00000 0.00123 0.00121 2.18972 D1 3.06977 0.00003 0.00000 -0.02492 -0.02478 3.04498 D2 -0.10301 -0.00033 0.00000 -0.06924 -0.06913 -0.17214 D3 -0.10671 0.00031 0.00000 -0.00984 -0.00978 -0.11650 D4 3.00369 -0.00004 0.00000 -0.05416 -0.05412 2.94957 D5 -3.11139 0.00005 0.00000 0.03418 0.03415 -3.07725 D6 -0.47838 0.00040 0.00000 0.05846 0.05864 -0.41974 D7 1.37171 0.00039 0.00000 0.04975 0.04984 1.42155 D8 0.06633 -0.00023 0.00000 0.01869 0.01868 0.08500 D9 2.69934 0.00011 0.00000 0.04296 0.04317 2.74251 D10 -1.73375 0.00011 0.00000 0.03425 0.03437 -1.69938 D11 -3.05674 -0.00030 0.00000 -0.03667 -0.03670 -3.09344 D12 0.10410 -0.00026 0.00000 -0.00192 -0.00197 0.10213 D13 0.11597 0.00006 0.00000 0.00758 0.00762 0.12359 D14 -3.00638 0.00010 0.00000 0.04234 0.04236 -2.96402 D15 0.82220 0.00031 0.00000 0.04625 0.04628 0.86848 D16 -2.31793 0.00035 0.00000 0.05138 0.05141 -2.26652 D17 -2.35472 -0.00010 0.00000 -0.00398 -0.00401 -2.35873 D18 0.78834 -0.00006 0.00000 0.00115 0.00112 0.78946 D19 -2.68570 -0.00023 0.00000 -0.01317 -0.01318 -2.69889 D20 -0.05915 0.00010 0.00000 0.01390 0.01390 -0.04525 D21 1.74624 -0.00020 0.00000 0.00285 0.00275 1.74900 D22 0.47586 -0.00018 0.00000 0.02293 0.02295 0.49882 D23 3.10241 0.00015 0.00000 0.05001 0.05004 -3.13074 D24 -1.37538 -0.00015 0.00000 0.03895 0.03889 -1.33649 D25 -0.00437 0.00008 0.00000 -0.01989 -0.01986 -0.02424 D26 -2.58922 -0.00055 0.00000 -0.05096 -0.05093 -2.64014 D27 1.75938 -0.00125 0.00000 -0.06374 -0.06365 1.69573 D28 2.57477 0.00061 0.00000 0.00720 0.00726 2.58202 D29 -0.01007 -0.00003 0.00000 -0.02388 -0.02381 -0.03388 D30 -1.94466 -0.00073 0.00000 -0.03666 -0.03653 -1.98119 D31 -1.77041 0.00126 0.00000 0.01071 0.01080 -1.75961 D32 1.92793 0.00063 0.00000 -0.02036 -0.02026 1.90767 D33 -0.00666 -0.00007 0.00000 -0.03314 -0.03298 -0.03964 D34 3.11156 0.00015 0.00000 0.04440 0.04434 -3.12729 D35 0.77090 0.00016 0.00000 0.04417 0.04411 0.81501 D36 -1.27104 0.00026 0.00000 0.04390 0.04385 -1.22720 D37 1.00413 0.00002 0.00000 0.04620 0.04615 1.05028 D38 -1.33653 0.00003 0.00000 0.04597 0.04592 -1.29061 D39 2.90471 0.00013 0.00000 0.04569 0.04566 2.95037 D40 -1.25696 -0.00009 0.00000 0.03436 0.03442 -1.22255 D41 2.68557 -0.00008 0.00000 0.03413 0.03419 2.71975 D42 0.64362 0.00002 0.00000 0.03385 0.03392 0.67754 D43 1.28530 -0.00006 0.00000 0.02872 0.02891 1.31422 D44 -3.09717 -0.00024 0.00000 0.02803 0.02813 -3.06903 D45 -0.75692 -0.00007 0.00000 0.02990 0.03003 -0.72689 D46 -0.62999 0.00009 0.00000 0.03579 0.03583 -0.59416 D47 1.27072 -0.00008 0.00000 0.03510 0.03505 1.30578 D48 -2.67222 0.00008 0.00000 0.03697 0.03695 -2.63527 D49 -2.89183 0.00012 0.00000 0.03214 0.03227 -2.85955 D50 -0.99111 -0.00005 0.00000 0.03146 0.03149 -0.95962 D51 1.34913 0.00011 0.00000 0.03332 0.03339 1.38252 D52 -3.13374 0.00004 0.00000 0.00494 0.00494 -3.12880 D53 -0.00149 0.00005 0.00000 0.00763 0.00762 0.00613 D54 0.00637 -0.00000 0.00000 -0.00025 -0.00025 0.00611 D55 3.13861 0.00001 0.00000 0.00243 0.00243 3.14104 D56 -3.13763 -0.00003 0.00000 -0.00354 -0.00354 -3.14117 D57 -0.00327 -0.00002 0.00000 -0.00037 -0.00037 -0.00364 D58 0.00545 0.00001 0.00000 0.00164 0.00164 0.00708 D59 3.13980 0.00002 0.00000 0.00481 0.00481 -3.13858 D60 -0.01219 -0.00000 0.00000 -0.00092 -0.00092 -0.01312 D61 3.13669 -0.00001 0.00000 -0.00082 -0.00082 3.13587 D62 3.13884 -0.00001 0.00000 -0.00362 -0.00362 3.13523 D63 0.00455 -0.00002 0.00000 -0.00352 -0.00352 0.00103 D64 0.00618 0.00000 0.00000 0.00071 0.00071 0.00689 D65 -3.13486 0.00000 0.00000 0.00064 0.00064 -3.13422 D66 3.14043 0.00001 0.00000 0.00062 0.00062 3.14104 D67 -0.00062 0.00001 0.00000 0.00055 0.00055 -0.00007 D68 0.00582 0.00000 0.00000 0.00070 0.00070 0.00651 D69 3.14070 0.00001 0.00000 -0.00024 -0.00024 3.14046 D70 -3.13632 0.00000 0.00000 0.00076 0.00076 -3.13556 D71 -0.00144 0.00001 0.00000 -0.00017 -0.00017 -0.00161 D72 -0.01156 -0.00001 0.00000 -0.00185 -0.00185 -0.01341 D73 3.13734 -0.00002 0.00000 -0.00504 -0.00504 3.13230 D74 3.13670 -0.00001 0.00000 -0.00091 -0.00091 3.13578 D75 0.00241 -0.00002 0.00000 -0.00410 -0.00410 -0.00169 D76 -1.64581 0.00000 0.00000 0.00507 0.00498 -1.64082 D77 0.40376 0.00014 0.00000 0.00980 0.00980 0.41356 D78 2.99722 -0.00019 0.00000 0.00253 0.00258 2.99980 D79 1.35214 -0.00025 0.00000 -0.00992 -0.01008 1.34206 D80 -2.88147 -0.00011 0.00000 -0.00519 -0.00527 -2.88674 D81 -0.28801 -0.00044 0.00000 -0.01246 -0.01249 -0.30050 D82 2.98970 -0.00008 0.00000 -0.00837 -0.00841 2.98128 D83 -0.00018 -0.00007 0.00000 0.00027 0.00028 0.00010 D84 -0.00303 0.00017 0.00000 0.00701 0.00703 0.00400 D85 -2.99290 0.00018 0.00000 0.01566 0.01572 -2.97718 D86 -1.24846 0.00047 0.00000 0.00004 0.00015 -1.24832 D87 0.46160 0.00055 0.00000 0.01240 0.01241 0.47401 D88 3.13838 0.00029 0.00000 0.00448 0.00451 -3.14029 D89 1.24102 -0.00042 0.00000 -0.01454 -0.01457 1.22645 D90 -0.46385 -0.00034 0.00000 -0.00751 -0.00750 -0.47136 D91 3.13741 -0.00026 0.00000 -0.00924 -0.00926 3.12815 D92 -1.34253 -0.00010 0.00000 -0.01118 -0.01099 -1.35352 D93 1.65272 -0.00014 0.00000 -0.01993 -0.01982 1.63290 D94 0.29338 0.00014 0.00000 0.00014 0.00016 0.29354 D95 -2.99455 0.00010 0.00000 -0.00861 -0.00867 -3.00322 D96 2.89286 -0.00009 0.00000 -0.00287 -0.00278 2.89008 D97 -0.39508 -0.00013 0.00000 -0.01163 -0.01161 -0.40669 Item Value Threshold Converged? Maximum Force 0.001339 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.306782 0.001800 NO RMS Displacement 0.063889 0.001200 NO Predicted change in Energy=-2.296723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060526 -0.103466 -0.014907 2 8 0 -0.058377 -0.115010 1.201902 3 7 0 1.085705 -0.108842 -0.830421 4 6 0 0.733721 -0.218823 -2.188399 5 8 0 1.521363 -0.295768 -3.112146 6 6 0 -0.752509 -0.143563 -2.250731 7 1 0 -1.262453 -0.604175 -3.086851 8 6 0 -1.229537 -0.053040 -0.933232 9 1 0 -2.189680 -0.407991 -0.581400 10 6 0 2.408260 0.071367 -0.357797 11 6 0 2.867517 -0.681328 0.725159 12 6 0 4.166615 -0.483984 1.191240 13 6 0 5.006046 0.444213 0.573452 14 6 0 4.539028 1.185928 -0.513335 15 6 0 3.237598 1.009210 -0.978275 16 1 0 2.863218 1.586587 -1.815966 17 1 0 5.186561 1.910079 -0.997454 18 1 0 6.018571 0.588702 0.936255 19 1 0 4.524501 -1.063708 2.036124 20 1 0 2.210277 -1.403750 1.194369 21 6 0 -2.245210 2.012791 -2.879242 22 1 0 -2.851887 1.888877 -3.765741 23 6 0 -0.835057 1.885920 -2.825332 24 1 0 -0.113275 1.998050 -3.624451 25 8 0 -0.409496 2.289034 -1.585925 26 6 0 -1.490222 2.042707 -0.777978 27 6 0 -2.665395 2.109800 -1.566789 28 1 0 -3.677663 2.079284 -1.188096 29 1 0 -1.347991 2.287139 0.267249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216866 0.000000 3 N 1.406747 2.332230 0.000000 4 C 2.316939 3.483151 1.407158 0.000000 5 O 3.483137 4.597745 2.330452 1.216391 0.000000 6 C 2.340803 3.521834 2.323256 1.489439 2.436328 7 H 3.336492 4.481349 3.294037 2.222706 2.800962 8 C 1.487431 2.436032 2.318195 2.336089 3.517675 9 H 2.224174 2.794363 3.298431 3.341333 4.493229 10 C 2.498609 2.924329 1.415981 2.497879 2.916815 11 C 3.074907 3.018088 2.433603 3.640854 4.084813 12 C 4.412290 4.241086 3.704032 4.824628 5.054890 13 C 5.129938 5.133815 4.200690 5.130321 5.125838 14 C 4.802797 5.076476 3.701677 4.388567 4.249181 15 C 3.611613 4.108588 2.429516 3.040044 3.033453 16 H 3.827319 4.531962 2.646759 2.816553 2.650268 17 H 5.705408 6.037179 4.573944 5.077240 4.771935 18 H 6.191867 6.123322 5.285913 6.192350 6.115285 19 H 5.113830 4.753811 4.577572 5.738505 6.009430 20 H 2.882643 2.609156 2.653530 3.876518 4.499811 21 C 4.178014 5.095637 4.449043 3.785683 4.423885 22 H 5.082311 6.041253 5.302038 4.448257 4.932056 23 C 3.529313 4.563505 3.412928 2.701239 3.224088 24 H 4.177076 5.268940 3.699075 2.773838 2.862884 25 O 2.883389 3.697932 2.925102 2.821217 3.569141 26 C 2.689306 3.259732 3.356682 3.471272 4.470621 27 C 3.753962 4.405903 4.419883 4.166879 5.069895 28 H 4.384570 4.860684 5.254094 5.073678 6.030980 29 H 2.729866 2.882187 3.587266 4.079655 5.130781 6 7 8 9 10 6 C 0.000000 7 H 1.082267 0.000000 8 C 1.404121 2.223265 0.000000 9 H 2.218570 2.678716 1.082428 0.000000 10 C 3.690509 4.623660 3.685128 4.628266 0.000000 11 C 4.716959 5.620856 4.464399 5.230397 1.396517 12 C 6.013388 6.913125 5.815286 6.599282 2.408265 13 C 6.440686 7.334235 6.434271 7.337466 2.784731 14 C 5.725945 6.594288 5.915040 6.915253 2.409690 15 C 4.343844 5.224899 4.591917 5.623284 1.397263 16 H 4.031863 4.841049 4.496470 5.570842 2.151543 17 H 6.407862 7.230272 6.710013 7.743093 3.392488 18 H 7.519349 8.403668 7.512781 8.406668 3.869954 19 H 6.860803 7.742408 6.553432 7.236133 3.390830 20 H 4.715388 5.570280 4.264202 4.848146 2.150439 21 C 2.696858 2.803109 3.014334 3.338165 5.637517 22 H 3.291421 3.033562 3.798180 3.981726 6.525838 23 C 2.110872 2.540007 2.737741 3.483140 4.460991 24 H 2.623401 2.895030 3.563099 4.400074 4.554259 25 O 2.545025 3.369120 2.565889 3.384091 3.790263 26 C 2.737334 3.519766 2.117597 2.556131 4.388724 27 C 3.033901 3.412403 2.672258 2.745282 5.599898 28 H 3.824496 4.079149 3.256545 2.961201 6.462166 29 H 3.550090 4.429108 2.632798 2.948283 4.405650 11 12 13 14 15 11 C 0.000000 12 C 1.394214 0.000000 13 C 2.421397 1.395656 0.000000 14 C 2.795436 2.415134 1.396192 0.000000 15 C 2.428285 2.792758 2.419604 1.393240 0.000000 16 H 3.405991 3.876777 3.406765 2.160026 1.084090 17 H 3.880819 3.400324 2.156176 1.085387 2.147182 18 H 3.403921 2.155322 1.085224 2.155699 3.402361 19 H 2.147193 1.085353 2.155254 3.400120 3.878106 20 H 1.083520 2.161768 3.408347 3.878887 3.405605 21 C 6.811017 7.994636 8.183046 7.232364 5.889146 22 H 7.712698 8.914118 9.091905 8.105424 6.754673 23 C 5.736358 6.838569 6.910046 5.892038 4.557057 24 H 5.914668 6.904262 6.800312 5.655308 4.382740 25 O 4.990288 6.028521 6.115093 5.182199 3.912606 26 C 5.354407 6.500907 6.825177 6.095569 4.843607 27 C 6.607310 7.810942 8.136696 7.339415 6.033489 28 H 7.356691 8.588613 9.010178 8.292611 7.000709 29 H 5.176097 6.240494 6.622984 6.039782 4.920576 16 17 18 19 20 16 H 0.000000 17 H 2.484458 0.000000 18 H 4.304270 2.485459 0.000000 19 H 4.962109 4.299340 2.484435 0.000000 20 H 4.293084 4.964254 4.305762 2.485923 0.000000 21 C 5.235288 7.667000 9.212823 8.913734 6.936744 22 H 6.046108 8.501794 10.123450 9.838215 7.814703 23 C 3.845213 6.292981 7.924931 7.814021 6.021129 24 H 3.507055 5.915836 7.770832 7.932555 6.339729 25 O 3.355147 5.639660 7.111439 6.978857 5.313182 26 C 4.498657 6.681706 7.838029 7.331158 5.427883 27 C 5.558904 7.875103 9.164619 8.645620 6.613714 28 H 6.589393 8.867888 10.037512 9.356788 7.243997 29 H 4.750247 6.666485 7.589367 6.988795 5.209941 21 22 23 24 25 21 C 0.000000 22 H 1.081338 0.000000 23 C 1.416874 2.225304 0.000000 24 H 2.258472 2.744426 1.082651 0.000000 25 O 2.262481 3.298028 1.371033 2.080386 0.000000 26 C 2.232983 3.287023 2.155338 3.162339 1.371651 27 C 1.381485 2.217876 2.232530 3.280210 2.263089 28 H 2.217278 2.713377 3.286083 4.318250 3.298966 29 H 3.283394 4.322652 3.160401 4.093095 2.077266 26 27 28 29 26 C 0.000000 27 C 1.416953 0.000000 28 H 2.225855 1.081215 0.000000 29 H 1.082810 2.265105 2.754742 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329939 1.410508 0.387213 2 8 0 0.115304 2.455696 -0.048796 3 7 0 0.415107 0.237572 0.606446 4 6 0 -0.372241 -0.746162 1.232902 5 8 0 0.023909 -1.841071 1.584822 6 6 0 -1.758670 -0.205579 1.296251 7 1 0 -2.424487 -0.569361 2.068036 8 6 0 -1.733469 1.093589 0.764195 9 1 0 -2.399958 1.902211 1.035440 10 6 0 1.746601 0.038329 0.167781 11 6 0 2.717852 1.005768 0.434224 12 6 0 4.022007 0.805416 -0.016188 13 6 0 4.358923 -0.356306 -0.712424 14 6 0 3.381618 -1.320447 -0.966704 15 6 0 2.071309 -1.124459 -0.535663 16 1 0 1.303721 -1.863368 -0.735847 17 1 0 3.637017 -2.225562 -1.508555 18 1 0 5.377235 -0.510007 -1.054664 19 1 0 4.777751 1.558054 0.184755 20 1 0 2.447878 1.901611 0.980664 21 6 0 -3.805416 -0.783974 -0.361860 22 1 0 -4.649893 -1.253750 0.123382 23 6 0 -2.479876 -1.284402 -0.368618 24 1 0 -2.139119 -2.303024 -0.232872 25 8 0 -1.732061 -0.522469 -1.228828 26 6 0 -2.366106 0.693782 -1.216749 27 6 0 -3.731904 0.485288 -0.902296 28 1 0 -4.505976 1.239326 -0.937878 29 1 0 -1.911274 1.455506 -1.837540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9919938 0.3034255 0.2800744 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.7160947101 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.47D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.42D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999789 0.020208 0.002898 0.002384 Ang= 2.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.731879552 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15257102D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20154548108 words. Actual scratch disk usage= 15955717516 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389485309D+00 E2= -0.3918340814D+00 alpha-beta T2 = 0.6892865264D+00 E2= -0.2081912343D+01 beta-beta T2 = 0.1389485309D+00 E2= -0.3918340814D+00 ANorm= 0.1402563221D+01 E2 = -0.2865580506D+01 EUMP2 = -0.81859746005790D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.19D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.98D-04 Max=1.95D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.63D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.68D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.47D-05 Max=2.87D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.99D-05 Max=2.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.22D-05 Max=4.24D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.28D-06 Max=1.01D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.65D-06 Max=5.89D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.62D-07 Max=2.22D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.71D-07 Max=4.93D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.97D-08 Max=2.57D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.61D-08 Max=7.96D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=2.41D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.56D-09 Max=9.96D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.22D-09 Max=5.17D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.21D-10 Max=2.05D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.02D-10 Max=5.14D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.00D-11 Max=3.77D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=3.13D-11 Max=1.14D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=1.35D-11 Max=4.49D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000140563 -0.000838607 0.001229884 2 8 -0.000099406 0.000861580 -0.000782728 3 7 -0.000258055 -0.001798010 -0.000726524 4 6 0.001243583 0.005095627 -0.001106202 5 8 -0.000246639 -0.001950380 0.000279155 6 6 -0.000008710 -0.001471313 0.001837738 7 1 -0.000714185 0.000124277 0.000187223 8 6 0.000562990 -0.002230039 -0.001249434 9 1 0.000077437 0.000067225 0.000335916 10 6 0.000431786 -0.000000425 0.000254468 11 6 -0.000016721 -0.000080845 -0.000189641 12 6 0.000063060 -0.000141050 0.000171294 13 6 0.000065629 -0.000035983 0.000055696 14 6 -0.000012036 0.000153457 -0.000019768 15 6 -0.000221159 0.000118278 0.000006196 16 1 0.000054964 -0.000030743 -0.000096047 17 1 -0.000027638 0.000011175 -0.000028489 18 1 0.000035645 -0.000009304 0.000008757 19 1 -0.000016957 -0.000018340 0.000012622 20 1 -0.000087748 -0.000001841 0.000085946 21 6 0.000344766 -0.001159758 -0.000142018 22 1 -0.000061967 0.000080519 0.000045446 23 6 -0.000345120 0.002698628 -0.001954520 24 1 0.000468907 -0.000222594 0.000239521 25 8 -0.000909323 -0.002376354 0.001358898 26 6 0.000222270 0.003245462 -0.000112879 27 6 0.000149979 -0.000259027 0.000170911 28 1 -0.000073233 0.000214430 0.000134882 29 1 -0.000481556 -0.000046046 -0.000006301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005095627 RMS 0.000994476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001656002 RMS 0.000312121 Search for a saddle point. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00160 0.00680 0.01191 0.01375 0.01400 Eigenvalues --- 0.01915 0.01924 0.02047 0.02175 0.02188 Eigenvalues --- 0.02200 0.02202 0.02209 0.02213 0.02217 Eigenvalues --- 0.02219 0.02222 0.02952 0.03239 0.03572 Eigenvalues --- 0.03994 0.04097 0.04579 0.04929 0.05653 Eigenvalues --- 0.06604 0.07059 0.07097 0.08308 0.08348 Eigenvalues --- 0.08606 0.10428 0.12990 0.13537 0.14943 Eigenvalues --- 0.15606 0.15821 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16421 0.21800 0.22000 Eigenvalues --- 0.22001 0.23514 0.24886 0.24943 0.24981 Eigenvalues --- 0.24999 0.31434 0.31570 0.34842 0.34891 Eigenvalues --- 0.35590 0.35592 0.35596 0.35894 0.35938 Eigenvalues --- 0.36093 0.36105 0.36129 0.36141 0.36146 Eigenvalues --- 0.36172 0.36513 0.41364 0.41668 0.42669 Eigenvalues --- 0.42727 0.42736 0.43478 0.45473 0.46797 Eigenvalues --- 0.46974 0.47222 0.47459 0.49386 1.00103 Eigenvalues --- 1.00567 Eigenvectors required to have negative eigenvalues: D51 D50 D37 D49 D39 1 0.18908 0.18821 0.18765 0.18572 0.18400 D40 D45 D44 D38 D34 1 0.18287 0.18215 0.18128 0.18083 0.18070 RFO step: Lambda0=1.635092328D-03 Lambda=-3.88035043D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02803278 RMS(Int)= 0.00030510 Iteration 2 RMS(Cart)= 0.00043513 RMS(Int)= 0.00010041 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29954 -0.00079 0.00000 -0.00056 -0.00056 2.29899 R2 2.65837 0.00046 0.00000 0.00194 0.00200 2.66036 R3 2.81084 -0.00002 0.00000 -0.00099 -0.00108 2.80975 R4 2.65914 -0.00019 0.00000 -0.00050 -0.00038 2.65877 R5 2.67582 0.00033 0.00000 0.00055 0.00055 2.67637 R6 2.29865 -0.00025 0.00000 -0.00005 -0.00005 2.29860 R7 2.81463 0.00068 0.00000 0.00186 0.00189 2.81652 R8 2.04519 0.00014 0.00000 0.00027 0.00027 2.04546 R9 2.65340 -0.00073 0.00000 -0.00292 -0.00306 2.65034 R10 3.98897 0.00071 0.00000 0.01937 0.01937 4.00834 R11 2.04549 0.00002 0.00000 -0.00001 -0.00001 2.04548 R12 4.00168 0.00166 0.00000 0.03154 0.03153 4.03320 R13 2.63904 0.00003 0.00000 -0.00017 -0.00017 2.63887 R14 2.64044 -0.00002 0.00000 -0.00003 -0.00003 2.64041 R15 2.63468 0.00008 0.00000 0.00016 0.00016 2.63484 R16 2.04756 0.00009 0.00000 0.00043 0.00043 2.04799 R17 2.63741 0.00013 0.00000 0.00041 0.00041 2.63781 R18 2.05102 0.00001 0.00000 0.00006 0.00006 2.05108 R19 2.63842 0.00025 0.00000 0.00079 0.00079 2.63921 R20 2.05078 0.00003 0.00000 0.00012 0.00012 2.05090 R21 2.63284 0.00008 0.00000 0.00012 0.00012 2.63296 R22 2.05108 0.00000 0.00000 0.00003 0.00003 2.05111 R23 2.04863 0.00004 0.00000 0.00027 0.00027 2.04891 R24 2.04343 -0.00001 0.00000 0.00005 0.00005 2.04348 R25 2.67750 -0.00020 0.00000 -0.00101 -0.00102 2.67648 R26 2.61063 0.00035 0.00000 0.00146 0.00154 2.61217 R27 2.04591 0.00011 0.00000 0.00041 0.00041 2.04633 R28 2.59088 0.00039 0.00000 0.00121 0.00119 2.59206 R29 2.59204 -0.00075 0.00000 -0.00201 -0.00205 2.59000 R30 2.67765 -0.00021 0.00000 -0.00024 -0.00019 2.67746 R31 2.04621 -0.00008 0.00000 -0.00001 -0.00001 2.04621 R32 2.04320 0.00011 0.00000 0.00033 0.00033 2.04353 A1 2.18733 0.00015 0.00000 0.00043 0.00051 2.18785 A2 2.23836 -0.00012 0.00000 -0.00023 -0.00014 2.23821 A3 1.85730 -0.00003 0.00000 -0.00021 -0.00037 1.85693 A4 1.93472 0.00010 0.00000 0.00242 0.00226 1.93698 A5 2.17374 -0.00039 0.00000 -0.00419 -0.00440 2.16933 A6 2.17207 0.00028 0.00000 -0.00074 -0.00097 2.17111 A7 2.18444 0.00024 0.00000 0.00245 0.00178 2.18622 A8 1.86088 -0.00034 0.00000 -0.00070 -0.00135 1.85954 A9 2.23641 0.00017 0.00000 0.00164 0.00098 2.23739 A10 2.07258 0.00008 0.00000 0.00383 0.00381 2.07639 A11 1.87863 0.00031 0.00000 0.00168 0.00164 1.88027 A12 1.66995 -0.00028 0.00000 -0.00967 -0.00960 1.66035 A13 2.20466 -0.00035 0.00000 -0.00020 -0.00019 2.20447 A14 1.75225 -0.00015 0.00000 -0.00440 -0.00432 1.74794 A15 1.75193 0.00036 0.00000 0.00367 0.00351 1.75545 A16 1.88611 0.00002 0.00000 0.00072 0.00057 1.88667 A17 2.07755 -0.00018 0.00000 0.00171 0.00175 2.07930 A18 1.65594 0.00014 0.00000 -0.00524 -0.00510 1.65083 A19 2.19592 0.00017 0.00000 0.00232 0.00238 2.19830 A20 1.74611 -0.00016 0.00000 -0.00437 -0.00452 1.74159 A21 1.76350 -0.00002 0.00000 -0.00006 -0.00002 1.76347 A22 2.09140 -0.00021 0.00000 -0.00142 -0.00143 2.08997 A23 2.08471 0.00008 0.00000 0.00046 0.00046 2.08517 A24 2.10706 0.00012 0.00000 0.00094 0.00094 2.10801 A25 2.08216 0.00005 0.00000 -0.00001 -0.00001 2.08215 A26 2.08943 -0.00003 0.00000 -0.00042 -0.00042 2.08901 A27 2.11158 -0.00002 0.00000 0.00042 0.00042 2.11200 A28 2.10202 -0.00011 0.00000 -0.00060 -0.00060 2.10142 A29 2.08503 0.00003 0.00000 0.00018 0.00018 2.08521 A30 2.09611 0.00008 0.00000 0.00043 0.00043 2.09654 A31 2.09057 0.00002 0.00000 0.00038 0.00038 2.09095 A32 2.09640 -0.00002 0.00000 -0.00028 -0.00028 2.09612 A33 2.09622 -0.00000 0.00000 -0.00010 -0.00010 2.09612 A34 2.09998 0.00003 0.00000 0.00004 0.00004 2.10002 A35 2.09678 0.00003 0.00000 0.00021 0.00021 2.09700 A36 2.08640 -0.00006 0.00000 -0.00024 -0.00024 2.08615 A37 2.08447 -0.00010 0.00000 -0.00074 -0.00074 2.08373 A38 2.08936 0.00009 0.00000 0.00033 0.00033 2.08969 A39 2.10935 0.00001 0.00000 0.00041 0.00041 2.10976 A40 2.18868 0.00006 0.00000 0.00032 0.00036 2.18904 A41 2.23477 -0.00009 0.00000 -0.00102 -0.00099 2.23378 A42 1.84715 0.00005 0.00000 0.00131 0.00124 1.84839 A43 1.70658 -0.00004 0.00000 0.00337 0.00330 1.70988 A44 1.84879 -0.00018 0.00000 -0.00455 -0.00448 1.84431 A45 1.59527 -0.00053 0.00000 -0.01562 -0.01565 1.57962 A46 2.24741 0.00029 0.00000 0.00283 0.00286 2.25028 A47 1.89335 -0.00023 0.00000 0.00232 0.00227 1.89562 A48 2.01514 0.00027 0.00000 0.00275 0.00265 2.01778 A49 1.80814 0.00046 0.00000 0.00483 0.00478 1.81292 A50 1.60836 -0.00051 0.00000 -0.00629 -0.00637 1.60199 A51 1.67915 0.00000 0.00000 -0.01094 -0.01095 1.66820 A52 1.85252 0.00012 0.00000 0.00260 0.00266 1.85518 A53 1.89341 0.00008 0.00000 0.00263 0.00255 1.89596 A54 2.00927 0.00020 0.00000 0.00163 0.00162 2.01089 A55 2.25961 -0.00011 0.00000 0.00300 0.00299 2.26261 A56 1.84761 0.00003 0.00000 0.00102 0.00100 1.84862 A57 2.23385 0.00008 0.00000 -0.00028 -0.00027 2.23358 A58 2.18972 -0.00011 0.00000 -0.00077 -0.00076 2.18896 D1 3.04498 0.00058 0.00000 0.02895 0.02901 3.07399 D2 -0.17214 0.00045 0.00000 -0.00659 -0.00654 -0.17868 D3 -0.11650 0.00050 0.00000 0.02882 0.02889 -0.08760 D4 2.94957 0.00036 0.00000 -0.00672 -0.00666 2.94291 D5 -3.07725 -0.00025 0.00000 -0.00020 -0.00021 -3.07746 D6 -0.41974 -0.00016 0.00000 0.00898 0.00898 -0.41077 D7 1.42155 -0.00013 0.00000 0.00619 0.00631 1.42786 D8 0.08500 -0.00017 0.00000 -0.00007 -0.00009 0.08491 D9 2.74251 -0.00007 0.00000 0.00911 0.00909 2.75160 D10 -1.69938 -0.00005 0.00000 0.00632 0.00642 -1.69296 D11 -3.09344 0.00065 0.00000 0.01788 0.01784 -3.07560 D12 0.10213 -0.00065 0.00000 -0.04500 -0.04503 0.05711 D13 0.12359 0.00082 0.00000 0.05356 0.05362 0.17721 D14 -2.96402 -0.00048 0.00000 -0.00933 -0.00925 -2.97327 D15 0.86848 0.00014 0.00000 0.03653 0.03651 0.90499 D16 -2.26652 0.00017 0.00000 0.03944 0.03943 -2.22709 D17 -2.35873 -0.00003 0.00000 -0.00366 -0.00364 -2.36237 D18 0.78946 -0.00000 0.00000 -0.00074 -0.00072 0.78874 D19 -2.69889 0.00054 0.00000 0.03476 0.03473 -2.66416 D20 -0.04525 0.00052 0.00000 0.04386 0.04388 -0.00137 D21 1.74900 0.00086 0.00000 0.04469 0.04455 1.79355 D22 0.49882 -0.00081 0.00000 -0.03064 -0.03062 0.46820 D23 -3.13074 -0.00083 0.00000 -0.02154 -0.02146 3.13099 D24 -1.33649 -0.00050 0.00000 -0.02071 -0.02079 -1.35728 D25 -0.02424 -0.00022 0.00000 -0.02672 -0.02673 -0.05097 D26 -2.64014 -0.00020 0.00000 -0.03642 -0.03643 -2.67658 D27 1.69573 -0.00012 0.00000 -0.03375 -0.03370 1.66203 D28 2.58202 -0.00007 0.00000 -0.01521 -0.01521 2.56682 D29 -0.03388 -0.00004 0.00000 -0.02491 -0.02491 -0.05879 D30 -1.98119 0.00003 0.00000 -0.02224 -0.02218 -2.00337 D31 -1.75961 -0.00012 0.00000 -0.01801 -0.01803 -1.77764 D32 1.90767 -0.00010 0.00000 -0.02771 -0.02773 1.87994 D33 -0.03964 -0.00002 0.00000 -0.02504 -0.02500 -0.06464 D34 -3.12729 -0.00023 0.00000 0.02666 0.02679 -3.10050 D35 0.81501 -0.00047 0.00000 0.02378 0.02387 0.83889 D36 -1.22720 -0.00054 0.00000 0.02686 0.02692 -1.20028 D37 1.05028 -0.00021 0.00000 0.02630 0.02633 1.07661 D38 -1.29061 -0.00044 0.00000 0.02341 0.02342 -1.26719 D39 2.95037 -0.00052 0.00000 0.02650 0.02646 2.97683 D40 -1.22255 0.00009 0.00000 0.02680 0.02686 -1.19569 D41 2.71975 -0.00015 0.00000 0.02392 0.02395 2.74370 D42 0.67754 -0.00023 0.00000 0.02701 0.02699 0.70454 D43 1.31422 -0.00002 0.00000 0.02358 0.02348 1.33769 D44 -3.06903 -0.00001 0.00000 0.02459 0.02449 -3.04454 D45 -0.72689 -0.00008 0.00000 0.02352 0.02346 -0.70344 D46 -0.59416 -0.00005 0.00000 0.02465 0.02466 -0.56950 D47 1.30578 -0.00004 0.00000 0.02566 0.02568 1.33145 D48 -2.63527 -0.00011 0.00000 0.02459 0.02464 -2.61063 D49 -2.85955 -0.00017 0.00000 0.02389 0.02388 -2.83568 D50 -0.95962 -0.00016 0.00000 0.02490 0.02489 -0.93473 D51 1.38252 -0.00023 0.00000 0.02383 0.02386 1.40638 D52 -3.12880 0.00002 0.00000 0.00244 0.00244 -3.12635 D53 0.00613 -0.00002 0.00000 0.00123 0.00123 0.00737 D54 0.00611 -0.00000 0.00000 -0.00051 -0.00052 0.00560 D55 3.14104 -0.00004 0.00000 -0.00172 -0.00172 3.13932 D56 -3.14117 -0.00004 0.00000 -0.00311 -0.00311 3.13890 D57 -0.00364 -0.00007 0.00000 -0.00348 -0.00348 -0.00712 D58 0.00708 -0.00001 0.00000 -0.00016 -0.00016 0.00692 D59 -3.13858 -0.00004 0.00000 -0.00052 -0.00052 -3.13910 D60 -0.01312 0.00001 0.00000 0.00058 0.00058 -0.01254 D61 3.13587 -0.00000 0.00000 -0.00060 -0.00060 3.13527 D62 3.13523 0.00005 0.00000 0.00180 0.00180 3.13703 D63 0.00103 0.00003 0.00000 0.00063 0.00063 0.00166 D64 0.00689 -0.00000 0.00000 0.00004 0.00004 0.00693 D65 -3.13422 -0.00000 0.00000 -0.00000 -0.00000 -3.13422 D66 3.14104 0.00002 0.00000 0.00123 0.00123 -3.14092 D67 -0.00007 0.00002 0.00000 0.00118 0.00118 0.00111 D68 0.00651 -0.00002 0.00000 -0.00073 -0.00073 0.00579 D69 3.14046 0.00001 0.00000 0.00066 0.00066 3.14112 D70 -3.13556 -0.00002 0.00000 -0.00068 -0.00068 -3.13625 D71 -0.00161 0.00001 0.00000 0.00070 0.00070 -0.00091 D72 -0.01341 0.00003 0.00000 0.00079 0.00079 -0.01262 D73 3.13230 0.00005 0.00000 0.00115 0.00115 3.13346 D74 3.13578 -0.00000 0.00000 -0.00059 -0.00059 3.13519 D75 -0.00169 0.00002 0.00000 -0.00022 -0.00022 -0.00192 D76 -1.64082 -0.00015 0.00000 -0.00392 -0.00397 -1.64479 D77 0.41356 -0.00027 0.00000 -0.00538 -0.00538 0.40818 D78 2.99980 0.00046 0.00000 0.01121 0.01123 3.01103 D79 1.34206 0.00004 0.00000 -0.00017 -0.00025 1.34181 D80 -2.88674 -0.00008 0.00000 -0.00164 -0.00166 -2.88840 D81 -0.30050 0.00065 0.00000 0.01496 0.01495 -0.28555 D82 2.98128 0.00009 0.00000 0.00213 0.00210 2.98339 D83 0.00010 0.00006 0.00000 0.00235 0.00235 0.00245 D84 0.00400 -0.00012 0.00000 -0.00192 -0.00192 0.00208 D85 -2.97718 -0.00015 0.00000 -0.00170 -0.00167 -2.97885 D86 -1.24832 -0.00047 0.00000 -0.01953 -0.01943 -1.26775 D87 0.47401 -0.00070 0.00000 -0.02114 -0.02114 0.45287 D88 -3.14029 -0.00005 0.00000 -0.00697 -0.00692 3.13597 D89 1.22645 0.00040 0.00000 0.00634 0.00630 1.23276 D90 -0.47136 0.00057 0.00000 0.01985 0.01987 -0.45148 D91 3.12815 0.00032 0.00000 0.00638 0.00637 3.13452 D92 -1.35352 0.00025 0.00000 -0.00116 -0.00106 -1.35458 D93 1.63290 0.00031 0.00000 -0.00132 -0.00125 1.63165 D94 0.29354 -0.00028 0.00000 -0.01125 -0.01127 0.28227 D95 -3.00322 -0.00023 0.00000 -0.01141 -0.01146 -3.01468 D96 2.89008 0.00014 0.00000 0.00428 0.00431 2.89439 D97 -0.40669 0.00019 0.00000 0.00412 0.00412 -0.40256 Item Value Threshold Converged? Maximum Force 0.001656 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.111427 0.001800 NO RMS Displacement 0.028050 0.001200 NO Predicted change in Energy=-1.493312D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058570 -0.100578 -0.013785 2 8 0 -0.056484 -0.101969 1.202784 3 7 0 1.088038 -0.120019 -0.830379 4 6 0 0.736643 -0.201019 -2.190339 5 8 0 1.522062 -0.299613 -3.113888 6 6 0 -0.751967 -0.154440 -2.247541 7 1 0 -1.259885 -0.630258 -3.076533 8 6 0 -1.226922 -0.050283 -0.932028 9 1 0 -2.191832 -0.387814 -0.576130 10 6 0 2.409420 0.063989 -0.355067 11 6 0 2.875701 -0.707154 0.711674 12 6 0 4.171963 -0.505508 1.184022 13 6 0 5.000939 0.446309 0.587951 14 6 0 4.526316 1.207110 -0.482769 15 6 0 3.227738 1.025289 -0.953860 16 1 0 2.847491 1.616174 -1.779591 17 1 0 5.165945 1.949076 -0.950166 18 1 0 6.011413 0.594409 0.955186 19 1 0 4.535265 -1.099195 2.016850 20 1 0 2.225200 -1.446365 1.164360 21 6 0 -2.265304 2.001562 -2.879691 22 1 0 -2.895215 1.865507 -3.748050 23 6 0 -0.854894 1.873585 -2.860472 24 1 0 -0.151865 1.967911 -3.678676 25 8 0 -0.395114 2.280299 -1.633835 26 6 0 -1.459220 2.067002 -0.796796 27 6 0 -2.652633 2.123610 -1.558392 28 1 0 -3.655498 2.102983 -1.154359 29 1 0 -1.289027 2.325637 0.240802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216571 0.000000 3 N 1.407804 2.333239 0.000000 4 C 2.319449 3.485993 1.406958 0.000000 5 O 3.485492 4.600492 2.331318 1.216366 0.000000 6 C 2.339523 3.520113 2.322746 1.490437 2.437793 7 H 3.332288 4.476586 3.289117 2.226142 2.801776 8 C 1.486858 2.435163 2.318240 2.337019 3.518465 9 H 2.224757 2.793914 3.300591 3.349109 4.499000 10 C 2.496904 2.921493 1.416273 2.497325 2.920737 11 C 3.082884 3.033998 2.432775 3.640525 4.078401 12 C 4.415441 4.247700 3.703648 4.824982 5.053356 13 C 5.124432 5.124076 4.200379 5.130511 5.134452 14 C 4.790738 5.055376 3.701872 4.388649 4.268319 15 C 3.598770 4.087534 2.430082 3.039452 3.054574 16 H 3.809265 4.503293 2.647838 2.815418 2.684651 17 H 5.689767 6.009637 4.574366 5.077366 4.797518 18 H 6.186001 6.112742 5.285667 6.192757 6.124616 19 H 5.120941 4.768786 4.576994 5.739050 6.003599 20 H 2.900823 2.648577 2.651663 3.875655 4.484736 21 C 4.183550 5.096110 4.466060 3.786589 4.437837 22 H 5.084957 6.036565 5.321788 4.459528 4.960065 23 C 3.554586 4.588063 3.445391 2.699269 3.230624 24 H 4.209368 5.303033 3.742941 2.776482 2.874488 25 O 2.899379 3.719715 2.933736 2.783435 3.538653 26 C 2.696912 3.266562 3.357486 3.450754 4.456213 27 C 3.749931 4.395143 4.422272 4.158179 5.071455 28 H 4.369723 4.834340 5.248603 5.066812 6.034845 29 H 2.732281 2.887532 3.574786 4.049417 5.103735 6 7 8 9 10 6 C 0.000000 7 H 1.082410 0.000000 8 C 1.402500 2.221792 0.000000 9 H 2.218398 2.679425 1.082423 0.000000 10 C 3.691007 4.620839 3.683602 4.628662 0.000000 11 C 4.714067 5.608877 4.468194 5.238350 1.396430 12 C 6.011985 6.904554 5.816602 6.603777 2.408253 13 C 6.441804 7.333850 6.429867 7.333948 2.784138 14 C 5.729617 6.601791 5.906151 6.905505 2.409208 15 C 4.347807 5.233100 4.582722 5.613491 1.397246 16 H 4.038582 4.857885 4.482888 5.555093 2.151849 17 H 6.413239 7.243320 6.698247 7.729025 3.392068 18 H 7.520741 8.403948 7.508043 8.402555 3.869427 19 H 6.858018 7.729568 6.557355 7.244546 3.390901 20 H 4.708892 5.549507 4.273294 4.864156 2.150294 21 C 2.708902 2.824197 3.013586 3.319775 5.655171 22 H 3.305333 3.058445 3.792550 3.953894 6.549576 23 C 2.121123 2.545570 2.749285 3.481313 4.495268 24 H 2.629191 2.888038 3.573924 4.397351 4.607763 25 O 2.536125 3.361628 2.572169 3.386112 3.796404 26 C 2.745847 3.537252 2.134279 2.571290 4.378763 27 C 3.045812 3.439228 2.674097 2.735767 5.595927 28 H 3.836861 4.111487 3.253301 2.946308 6.448224 29 H 3.554022 4.443296 2.650356 2.974097 4.375913 11 12 13 14 15 11 C 0.000000 12 C 1.394299 0.000000 13 C 2.421243 1.395871 0.000000 14 C 2.795644 2.415951 1.396612 0.000000 15 C 2.428846 2.793822 2.420049 1.393301 0.000000 16 H 3.406619 3.877984 3.407518 2.160448 1.084235 17 H 3.881041 3.401138 2.156696 1.085403 2.147100 18 H 3.403829 2.155402 1.085290 2.156069 3.402787 19 H 2.147401 1.085383 2.155734 3.401061 3.879198 20 H 1.083748 2.162287 3.408693 3.879316 3.406026 21 C 6.831177 8.014835 8.200100 7.245861 5.902157 22 H 7.733770 8.938236 9.119445 8.134781 6.782627 23 C 5.773888 6.876577 6.944028 5.920734 4.585048 24 H 5.966348 6.961259 6.860814 5.716469 4.442396 25 O 5.012436 6.046423 6.116963 5.166929 3.893902 26 C 5.363112 6.500129 6.802781 6.055136 4.803896 27 C 6.612783 7.810775 8.123871 7.316709 6.012531 28 H 7.350885 8.575628 8.984104 8.258069 6.969976 29 H 5.173442 6.223139 6.573892 5.965976 4.849669 16 17 18 19 20 16 H 0.000000 17 H 2.484753 0.000000 18 H 4.305045 2.486022 0.000000 19 H 4.963343 4.300337 2.484842 0.000000 20 H 4.293395 4.964697 4.306265 2.486697 0.000000 21 C 5.243989 7.677844 9.229866 8.935242 6.957527 22 H 6.075826 8.533313 10.152051 9.860810 7.830640 23 C 3.865517 6.317078 7.958751 7.853631 6.058740 24 H 3.567405 5.976974 7.832317 7.988451 6.384569 25 O 3.313125 5.612708 7.112584 7.004079 5.346398 26 C 4.440371 6.627989 7.813344 7.339977 5.455716 27 C 5.527909 7.844141 9.149985 8.650705 6.629582 28 H 6.551089 8.825148 10.008754 9.348749 7.249617 29 H 4.657908 6.574713 7.536837 6.986143 5.237437 21 22 23 24 25 21 C 0.000000 22 H 1.081363 0.000000 23 C 1.416335 2.225032 0.000000 24 H 2.259676 2.746137 1.082870 0.000000 25 O 2.264390 3.300373 1.371661 2.082818 0.000000 26 C 2.234392 3.288249 2.159023 3.166107 1.370567 27 C 1.382299 2.218123 2.233784 3.282330 2.264207 28 H 2.218039 2.713238 3.287374 4.320402 3.300219 29 H 3.285669 4.324639 3.163973 4.096757 2.077354 26 27 28 29 26 C 0.000000 27 C 1.416851 0.000000 28 H 2.225485 1.081391 0.000000 29 H 1.082805 2.266569 2.756127 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.321786 1.415986 0.374719 2 8 0 0.126368 2.453105 -0.076490 3 7 0 0.420465 0.244044 0.614571 4 6 0 -0.378407 -0.743108 1.220265 5 8 0 0.015030 -1.830023 1.598904 6 6 0 -1.756279 -0.181183 1.304583 7 1 0 -2.416459 -0.527264 2.089441 8 6 0 -1.726353 1.107914 0.752913 9 1 0 -2.395641 1.921394 1.001799 10 6 0 1.750278 0.037396 0.173294 11 6 0 2.730498 0.990610 0.457142 12 6 0 4.032670 0.786511 0.002434 13 6 0 4.357649 -0.365303 -0.716015 14 6 0 3.370668 -1.315197 -0.988217 15 6 0 2.062559 -1.115206 -0.552161 16 1 0 1.287637 -1.843076 -0.764917 17 1 0 3.617039 -2.212644 -1.546778 18 1 0 5.374346 -0.522414 -1.061699 19 1 0 4.795471 1.528420 0.216355 20 1 0 2.468300 1.879221 1.019398 21 6 0 -3.824975 -0.753690 -0.347956 22 1 0 -4.683676 -1.187527 0.145768 23 6 0 -2.514115 -1.289913 -0.337235 24 1 0 -2.198460 -2.312239 -0.170449 25 8 0 -1.736727 -0.563041 -1.202554 26 6 0 -2.346343 0.663899 -1.240479 27 6 0 -3.717529 0.497991 -0.924586 28 1 0 -4.472272 1.270141 -0.984203 29 1 0 -1.868122 1.397106 -1.877801 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9923007 0.3027235 0.2800615 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.1098242607 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.50D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.36D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999991 0.003748 0.000017 0.001727 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.731398206 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0014 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.14241107D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20148523621 words. Actual scratch disk usage= 15949915237 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1390783588D+00 E2= -0.3919287766D+00 alpha-beta T2 = 0.6898469930D+00 E2= -0.2082268869D+01 beta-beta T2 = 0.1390783588D+00 E2= -0.3919287766D+00 ANorm= 0.1402855556D+01 E2 = -0.2866126422D+01 EUMP2 = -0.81859752462777D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.76D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.95D-04 Max=1.93D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=1.04D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.33D-05 Max=2.76D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.96D-05 Max=2.04D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.53D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.27D-06 Max=1.04D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.96D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.57D-07 Max=2.10D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-07 Max=5.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-08 Max=2.56D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.55D-08 Max=8.60D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=2.54D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.67D-09 Max=1.10D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.33D-09 Max=5.48D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.64D-10 Max=2.20D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.05D-10 Max=5.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.13D-11 Max=4.01D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=3.22D-11 Max=1.26D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=1.40D-11 Max=4.86D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561944 0.000146905 0.000453391 2 8 0.000419907 0.000290935 -0.000521335 3 7 0.000281813 0.001060946 -0.000530805 4 6 0.000087201 -0.004457243 -0.000008777 5 8 -0.000270899 0.001432106 0.000387908 6 6 -0.000717517 -0.000460935 0.002214695 7 1 -0.000443587 0.000600000 -0.000029398 8 6 0.001731128 -0.003706359 -0.002123656 9 1 0.000176096 -0.000125943 0.000236584 10 6 0.000235512 0.000278786 0.000215563 11 6 -0.000082296 0.000149945 -0.000247485 12 6 0.000026982 -0.000012894 0.000079575 13 6 -0.000064884 0.000024182 -0.000060660 14 6 0.000144205 -0.000071798 -0.000000180 15 6 -0.000029639 -0.000195916 0.000184140 16 1 -0.000016317 0.000006918 -0.000056932 17 1 0.000011874 0.000012059 0.000032405 18 1 -0.000014903 0.000012908 -0.000009014 19 1 0.000020261 -0.000004262 -0.000032751 20 1 -0.000080814 -0.000000918 0.000029649 21 6 0.001643175 -0.000847910 -0.000107785 22 1 0.000069575 0.000139783 0.000015753 23 6 -0.001466132 0.002933666 -0.001189153 24 1 0.000459650 -0.000263204 0.000635303 25 8 -0.001843840 -0.000429095 0.000939646 26 6 -0.000694270 0.003761522 -0.001554758 27 6 0.001315343 -0.000303244 0.001003719 28 1 0.000071662 0.000343990 0.000114557 29 1 -0.000407341 -0.000314931 -0.000070198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004457243 RMS 0.001037838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002970244 RMS 0.000425557 Search for a saddle point. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00371 0.00526 0.01194 0.01375 0.01413 Eigenvalues --- 0.01916 0.01989 0.02174 0.02177 0.02189 Eigenvalues --- 0.02202 0.02209 0.02211 0.02215 0.02219 Eigenvalues --- 0.02222 0.02454 0.02949 0.03209 0.03640 Eigenvalues --- 0.04090 0.04141 0.04618 0.04926 0.05638 Eigenvalues --- 0.06607 0.07057 0.07084 0.08305 0.08593 Eigenvalues --- 0.08857 0.10441 0.12981 0.13531 0.14941 Eigenvalues --- 0.15607 0.15822 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16419 0.21786 0.22000 Eigenvalues --- 0.22001 0.23515 0.24800 0.24971 0.24997 Eigenvalues --- 0.25010 0.31437 0.31568 0.34842 0.34886 Eigenvalues --- 0.35590 0.35592 0.35596 0.35893 0.35937 Eigenvalues --- 0.36094 0.36106 0.36129 0.36141 0.36146 Eigenvalues --- 0.36174 0.36513 0.41374 0.41667 0.42669 Eigenvalues --- 0.42729 0.42736 0.43579 0.45470 0.46797 Eigenvalues --- 0.46982 0.47222 0.47460 0.49414 1.00113 Eigenvalues --- 1.00569 Eigenvectors required to have negative eigenvalues: R12 R10 D16 D15 D4 1 0.27537 0.20457 0.20305 0.19374 -0.19034 D26 D27 D37 D39 D34 1 -0.18638 -0.17503 0.16758 0.16358 0.16185 RFO step: Lambda0=1.141166567D-04 Lambda=-3.91323325D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03032424 RMS(Int)= 0.00040224 Iteration 2 RMS(Cart)= 0.00056646 RMS(Int)= 0.00008264 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29899 -0.00052 0.00000 0.00042 0.00042 2.29941 R2 2.66036 -0.00009 0.00000 -0.00133 -0.00124 2.65913 R3 2.80975 0.00009 0.00000 0.00117 0.00117 2.81093 R4 2.65877 -0.00051 0.00000 -0.00033 -0.00026 2.65850 R5 2.67637 0.00021 0.00000 -0.00010 -0.00010 2.67626 R6 2.29860 -0.00059 0.00000 0.00035 0.00035 2.29895 R7 2.81652 0.00019 0.00000 -0.00116 -0.00122 2.81529 R8 2.04546 -0.00003 0.00000 -0.00000 -0.00000 2.04546 R9 2.65034 -0.00172 0.00000 0.00090 0.00075 2.65109 R10 4.00834 0.00218 0.00000 -0.00217 -0.00219 4.00616 R11 2.04548 -0.00004 0.00000 0.00002 0.00002 2.04550 R12 4.03320 0.00297 0.00000 -0.00586 -0.00586 4.02734 R13 2.63887 -0.00024 0.00000 0.00018 0.00018 2.63906 R14 2.64041 -0.00014 0.00000 0.00010 0.00010 2.64051 R15 2.63484 0.00003 0.00000 0.00005 0.00005 2.63489 R16 2.04799 0.00006 0.00000 -0.00023 -0.00023 2.04776 R17 2.63781 -0.00003 0.00000 -0.00027 -0.00027 2.63754 R18 2.05108 -0.00002 0.00000 0.00002 0.00002 2.05109 R19 2.63921 -0.00010 0.00000 -0.00045 -0.00045 2.63876 R20 2.05090 -0.00002 0.00000 -0.00003 -0.00003 2.05087 R21 2.63296 0.00008 0.00000 0.00004 0.00004 2.63300 R22 2.05111 0.00000 0.00000 0.00003 0.00003 2.05114 R23 2.04891 0.00005 0.00000 -0.00021 -0.00021 2.04870 R24 2.04348 -0.00007 0.00000 -0.00009 -0.00009 2.04339 R25 2.67648 -0.00167 0.00000 -0.00096 -0.00095 2.67554 R26 2.61217 0.00017 0.00000 -0.00066 -0.00058 2.61159 R27 2.04633 -0.00020 0.00000 -0.00021 -0.00021 2.04612 R28 2.59206 -0.00030 0.00000 -0.00008 -0.00012 2.59194 R29 2.59000 -0.00143 0.00000 -0.00034 -0.00036 2.58964 R30 2.67746 -0.00177 0.00000 -0.00120 -0.00116 2.67630 R31 2.04621 -0.00021 0.00000 -0.00024 -0.00024 2.04597 R32 2.04353 -0.00003 0.00000 -0.00008 -0.00008 2.04345 A1 2.18785 -0.00047 0.00000 -0.00164 -0.00158 2.18627 A2 2.23821 0.00046 0.00000 -0.00042 -0.00035 2.23786 A3 1.85693 0.00000 0.00000 0.00213 0.00200 1.85893 A4 1.93698 -0.00039 0.00000 -0.00159 -0.00165 1.93533 A5 2.16933 -0.00003 0.00000 0.00145 0.00147 2.17080 A6 2.17111 0.00044 0.00000 0.00079 0.00080 2.17191 A7 2.18622 -0.00016 0.00000 -0.00129 -0.00119 2.18503 A8 1.85954 0.00017 0.00000 0.00086 0.00064 1.86018 A9 2.23739 0.00000 0.00000 0.00048 0.00058 2.23797 A10 2.07639 -0.00018 0.00000 0.00135 0.00139 2.07778 A11 1.88027 0.00002 0.00000 0.00084 0.00073 1.88100 A12 1.66035 0.00024 0.00000 -0.00417 -0.00399 1.65637 A13 2.20447 0.00009 0.00000 -0.00202 -0.00194 2.20253 A14 1.74794 -0.00013 0.00000 0.00426 0.00438 1.75231 A15 1.75545 0.00005 0.00000 -0.00108 -0.00140 1.75405 A16 1.88667 0.00021 0.00000 -0.00164 -0.00173 1.88495 A17 2.07930 -0.00004 0.00000 -0.00065 -0.00064 2.07867 A18 1.65083 -0.00014 0.00000 0.00090 0.00110 1.65193 A19 2.19830 0.00001 0.00000 0.00342 0.00350 2.20180 A20 1.74159 -0.00008 0.00000 0.00236 0.00203 1.74362 A21 1.76347 -0.00011 0.00000 -0.00518 -0.00506 1.75842 A22 2.08997 -0.00033 0.00000 0.00090 0.00090 2.09087 A23 2.08517 0.00034 0.00000 -0.00037 -0.00037 2.08480 A24 2.10801 -0.00001 0.00000 -0.00053 -0.00053 2.10748 A25 2.08215 0.00007 0.00000 0.00005 0.00005 2.08220 A26 2.08901 -0.00007 0.00000 -0.00015 -0.00015 2.08886 A27 2.11200 0.00001 0.00000 0.00011 0.00011 2.11210 A28 2.10142 -0.00005 0.00000 0.00025 0.00025 2.10167 A29 2.08521 0.00004 0.00000 0.00013 0.00013 2.08534 A30 2.09654 0.00001 0.00000 -0.00039 -0.00039 2.09615 A31 2.09095 -0.00000 0.00000 -0.00016 -0.00016 2.09079 A32 2.09612 0.00001 0.00000 0.00013 0.00013 2.09625 A33 2.09612 -0.00001 0.00000 0.00002 0.00002 2.09614 A34 2.10002 -0.00003 0.00000 0.00004 0.00004 2.10006 A35 2.09700 -0.00001 0.00000 -0.00030 -0.00030 2.09670 A36 2.08615 0.00004 0.00000 0.00025 0.00025 2.08640 A37 2.08373 0.00002 0.00000 0.00033 0.00033 2.08405 A38 2.08969 -0.00002 0.00000 -0.00034 -0.00034 2.08936 A39 2.10976 -0.00000 0.00000 0.00002 0.00002 2.10977 A40 2.18904 -0.00002 0.00000 0.00012 0.00014 2.18918 A41 2.23378 0.00006 0.00000 0.00035 0.00035 2.23413 A42 1.84839 -0.00002 0.00000 -0.00143 -0.00149 1.84690 A43 1.70988 -0.00001 0.00000 -0.00913 -0.00922 1.70066 A44 1.84431 -0.00028 0.00000 0.00157 0.00174 1.84605 A45 1.57962 0.00007 0.00000 0.01439 0.01423 1.59384 A46 2.25028 0.00031 0.00000 0.00240 0.00242 2.25270 A47 1.89562 -0.00026 0.00000 -0.00083 -0.00080 1.89482 A48 2.01778 0.00006 0.00000 -0.00408 -0.00411 2.01367 A49 1.81292 0.00026 0.00000 -0.00266 -0.00270 1.81022 A50 1.60199 -0.00016 0.00000 0.00006 -0.00011 1.60188 A51 1.66820 0.00006 0.00000 0.01195 0.01188 1.68008 A52 1.85518 0.00001 0.00000 -0.00353 -0.00337 1.85181 A53 1.89596 0.00011 0.00000 -0.00133 -0.00133 1.89463 A54 2.01089 0.00007 0.00000 0.00133 0.00131 2.01220 A55 2.26261 -0.00013 0.00000 -0.00424 -0.00423 2.25838 A56 1.84862 -0.00005 0.00000 0.00013 0.00011 1.84873 A57 2.23358 0.00015 0.00000 0.00003 0.00003 2.23360 A58 2.18896 -0.00009 0.00000 -0.00036 -0.00035 2.18861 D1 3.07399 -0.00010 0.00000 -0.00781 -0.00770 3.06630 D2 -0.17868 0.00001 0.00000 -0.00159 -0.00155 -0.18023 D3 -0.08760 -0.00017 0.00000 -0.00405 -0.00395 -0.09156 D4 2.94291 -0.00005 0.00000 0.00218 0.00219 2.94510 D5 -3.07746 -0.00035 0.00000 -0.01341 -0.01346 -3.09092 D6 -0.41077 -0.00003 0.00000 -0.01031 -0.01034 -0.42111 D7 1.42786 -0.00025 0.00000 -0.01598 -0.01575 1.41211 D8 0.08491 -0.00027 0.00000 -0.01730 -0.01734 0.06757 D9 2.75160 0.00005 0.00000 -0.01421 -0.01422 2.73738 D10 -1.69296 -0.00017 0.00000 -0.01987 -0.01962 -1.71258 D11 -3.07560 -0.00053 0.00000 0.01649 0.01637 -3.05922 D12 0.05711 0.00055 0.00000 0.02238 0.02231 0.07941 D13 0.17721 -0.00061 0.00000 0.01021 0.01017 0.18738 D14 -2.97327 0.00048 0.00000 0.01610 0.01610 -2.95717 D15 0.90499 -0.00009 0.00000 -0.00492 -0.00488 0.90011 D16 -2.22709 -0.00014 0.00000 -0.00412 -0.00408 -2.23117 D17 -2.36237 -0.00002 0.00000 0.00199 0.00195 -2.36042 D18 0.78874 -0.00007 0.00000 0.00279 0.00275 0.79148 D19 -2.66416 -0.00064 0.00000 -0.03260 -0.03262 -2.69678 D20 -0.00137 -0.00073 0.00000 -0.03294 -0.03292 -0.03429 D21 1.79355 -0.00059 0.00000 -0.03540 -0.03568 1.75787 D22 0.46820 0.00048 0.00000 -0.02649 -0.02646 0.44173 D23 3.13099 0.00040 0.00000 -0.02683 -0.02676 3.10423 D24 -1.35728 0.00054 0.00000 -0.02929 -0.02952 -1.38680 D25 -0.05097 0.00062 0.00000 0.03070 0.03068 -0.02029 D26 -2.67658 0.00028 0.00000 0.02890 0.02888 -2.64770 D27 1.66203 0.00049 0.00000 0.03215 0.03220 1.69423 D28 2.56682 0.00042 0.00000 0.03161 0.03161 2.59843 D29 -0.05879 0.00008 0.00000 0.02981 0.02981 -0.02898 D30 -2.00337 0.00030 0.00000 0.03306 0.03313 -1.97024 D31 -1.77764 0.00034 0.00000 0.03537 0.03530 -1.74234 D32 1.87994 -0.00000 0.00000 0.03358 0.03349 1.91343 D33 -0.06464 0.00021 0.00000 0.03682 0.03681 -0.02783 D34 -3.10050 -0.00026 0.00000 -0.03982 -0.03966 -3.14016 D35 0.83889 -0.00048 0.00000 -0.03846 -0.03837 0.80051 D36 -1.20028 -0.00052 0.00000 -0.03901 -0.03893 -1.23921 D37 1.07661 -0.00011 0.00000 -0.04102 -0.04097 1.03564 D38 -1.26719 -0.00033 0.00000 -0.03967 -0.03969 -1.30688 D39 2.97683 -0.00037 0.00000 -0.04021 -0.04025 2.93658 D40 -1.19569 -0.00018 0.00000 -0.04008 -0.04004 -1.23572 D41 2.74370 -0.00040 0.00000 -0.03872 -0.03875 2.70495 D42 0.70454 -0.00044 0.00000 -0.03927 -0.03931 0.66522 D43 1.33769 -0.00004 0.00000 -0.03900 -0.03911 1.29858 D44 -3.04454 0.00005 0.00000 -0.03953 -0.03965 -3.08419 D45 -0.70344 -0.00006 0.00000 -0.03978 -0.03984 -0.74328 D46 -0.56950 -0.00021 0.00000 -0.03785 -0.03787 -0.60737 D47 1.33145 -0.00012 0.00000 -0.03839 -0.03841 1.29304 D48 -2.61063 -0.00024 0.00000 -0.03863 -0.03860 -2.64923 D49 -2.83568 -0.00015 0.00000 -0.04051 -0.04053 -2.87621 D50 -0.93473 -0.00005 0.00000 -0.04105 -0.04107 -0.97580 D51 1.40638 -0.00017 0.00000 -0.04130 -0.04126 1.36512 D52 -3.12635 -0.00005 0.00000 0.00112 0.00112 -3.12523 D53 0.00737 -0.00006 0.00000 0.00298 0.00298 0.01035 D54 0.00560 0.00001 0.00000 0.00031 0.00031 0.00591 D55 3.13932 -0.00001 0.00000 0.00218 0.00218 3.14149 D56 3.13890 0.00005 0.00000 -0.00017 -0.00017 3.13873 D57 -0.00712 0.00002 0.00000 0.00140 0.00140 -0.00573 D58 0.00692 0.00001 0.00000 0.00063 0.00063 0.00755 D59 -3.13910 -0.00002 0.00000 0.00219 0.00219 -3.13691 D60 -0.01254 -0.00001 0.00000 -0.00094 -0.00094 -0.01348 D61 3.13527 0.00001 0.00000 0.00055 0.00055 3.13582 D62 3.13703 0.00000 0.00000 -0.00282 -0.00282 3.13421 D63 0.00166 0.00002 0.00000 -0.00133 -0.00133 0.00032 D64 0.00693 0.00000 0.00000 0.00061 0.00061 0.00755 D65 -3.13422 0.00000 0.00000 0.00053 0.00053 -3.13369 D66 -3.14092 -0.00002 0.00000 -0.00088 -0.00088 3.14138 D67 0.00111 -0.00001 0.00000 -0.00097 -0.00097 0.00014 D68 0.00579 0.00001 0.00000 0.00034 0.00034 0.00613 D69 3.14112 -0.00001 0.00000 -0.00107 -0.00107 3.14005 D70 -3.13625 0.00001 0.00000 0.00043 0.00043 -3.13582 D71 -0.00091 -0.00001 0.00000 -0.00098 -0.00098 -0.00189 D72 -0.01262 -0.00002 0.00000 -0.00096 -0.00096 -0.01358 D73 3.13346 0.00002 0.00000 -0.00254 -0.00254 3.13092 D74 3.13519 0.00000 0.00000 0.00044 0.00044 3.13564 D75 -0.00192 0.00003 0.00000 -0.00114 -0.00114 -0.00306 D76 -1.64479 0.00007 0.00000 0.00989 0.00974 -1.63505 D77 0.40818 -0.00016 0.00000 0.00450 0.00451 0.41269 D78 3.01103 0.00004 0.00000 -0.00218 -0.00212 3.00891 D79 1.34181 0.00020 0.00000 0.00374 0.00352 1.34533 D80 -2.88840 -0.00003 0.00000 -0.00165 -0.00171 -2.89011 D81 -0.28555 0.00017 0.00000 -0.00833 -0.00834 -0.29389 D82 2.98339 0.00011 0.00000 -0.00480 -0.00487 2.97851 D83 0.00245 0.00006 0.00000 -0.00344 -0.00344 -0.00099 D84 0.00208 -0.00001 0.00000 0.00159 0.00159 0.00367 D85 -2.97885 -0.00006 0.00000 0.00295 0.00303 -2.97583 D86 -1.26775 -0.00008 0.00000 0.01627 0.01643 -1.25132 D87 0.45287 -0.00008 0.00000 0.01149 0.01150 0.46437 D88 3.13597 0.00020 0.00000 0.00789 0.00798 -3.13923 D89 1.23276 0.00002 0.00000 0.00232 0.00219 1.23495 D90 -0.45148 0.00000 0.00000 -0.01024 -0.01024 -0.46172 D91 3.13452 -0.00004 0.00000 -0.00135 -0.00139 3.13313 D92 -1.35458 0.00015 0.00000 0.00158 0.00180 -1.35278 D93 1.63165 0.00023 0.00000 0.00031 0.00046 1.63211 D94 0.28227 0.00002 0.00000 0.00560 0.00561 0.28788 D95 -3.01468 0.00010 0.00000 0.00434 0.00426 -3.01042 D96 2.89439 0.00015 0.00000 -0.00290 -0.00282 2.89157 D97 -0.40256 0.00023 0.00000 -0.00417 -0.00416 -0.40673 Item Value Threshold Converged? Maximum Force 0.002970 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.141770 0.001800 NO RMS Displacement 0.030384 0.001200 NO Predicted change in Energy=-1.403983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060360 -0.099398 -0.011484 2 8 0 -0.053729 -0.093831 1.205278 3 7 0 1.083933 -0.124705 -0.830035 4 6 0 0.727552 -0.223257 -2.187392 5 8 0 1.510158 -0.346555 -3.110607 6 6 0 -0.759435 -0.150699 -2.242863 7 1 0 -1.277002 -0.605032 -3.077917 8 6 0 -1.233114 -0.058464 -0.925577 9 1 0 -2.192998 -0.406578 -0.566269 10 6 0 2.407037 0.062214 -0.360854 11 6 0 2.876147 -0.696807 0.713442 12 6 0 4.173938 -0.490456 1.179598 13 6 0 5.002223 0.452933 0.569670 14 6 0 4.525189 1.201221 -0.508460 15 6 0 3.224761 1.015653 -0.973000 16 1 0 2.841884 1.598604 -1.803000 17 1 0 5.164127 1.937345 -0.985965 18 1 0 6.013988 0.604247 0.931960 19 1 0 4.539677 -1.074969 2.017842 20 1 0 2.227164 -1.431454 1.175352 21 6 0 -2.228221 2.018321 -2.886458 22 1 0 -2.827339 1.891537 -3.777649 23 6 0 -0.819964 1.888625 -2.818839 24 1 0 -0.086314 1.993372 -3.608238 25 8 0 -0.404163 2.285545 -1.573512 26 6 0 -1.494392 2.051408 -0.776946 27 6 0 -2.660525 2.119434 -1.577720 28 1 0 -3.676471 2.090850 -1.208468 29 1 0 -1.364048 2.297131 0.269393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216793 0.000000 3 N 1.407150 2.331893 0.000000 4 C 2.317482 3.483872 1.406818 0.000000 5 O 3.483127 4.597442 2.330642 1.216552 0.000000 6 C 2.338886 3.520075 2.322663 1.489790 2.437702 7 H 3.337498 4.483690 3.295102 2.226437 2.799310 8 C 1.487479 2.435722 2.319962 2.337423 3.518934 9 H 2.224926 2.795114 3.299591 3.345334 4.493397 10 C 2.497243 2.921043 1.416218 2.497680 2.921065 11 C 3.083097 3.031445 2.433445 3.640817 4.075776 12 C 4.415980 4.246309 3.704123 4.825515 5.051958 13 C 5.125676 5.124998 4.200695 5.131417 5.135965 14 C 4.792270 5.057722 3.701856 4.389760 4.272843 15 C 3.599982 4.089542 2.429815 3.040674 3.060202 16 H 3.809955 4.505403 2.647046 2.817328 2.695733 17 H 5.691502 6.012757 4.574314 5.078860 4.804351 18 H 6.187318 6.113854 5.285967 6.193668 6.126243 19 H 5.121547 4.766789 4.577726 5.739486 6.000796 20 H 2.900986 2.644354 2.652574 3.875129 4.478900 21 C 4.177299 5.092337 4.448798 3.774912 4.429262 22 H 5.079762 6.038555 5.296386 4.431536 4.926244 23 C 3.522850 4.550908 3.410815 2.693247 3.242010 24 H 4.161369 5.246657 3.684310 2.755835 2.876043 25 O 2.871599 3.675038 2.928565 2.819879 3.599338 26 C 2.695987 3.256804 3.374321 3.478576 4.497057 27 C 3.759942 4.408968 4.429013 4.164008 5.081874 28 H 4.393884 4.870652 5.264346 5.070385 6.038228 29 H 2.742599 2.882623 3.614781 4.094257 5.164740 6 7 8 9 10 6 C 0.000000 7 H 1.082409 0.000000 8 C 1.402898 2.221088 0.000000 9 H 2.220708 2.680822 1.082434 0.000000 10 C 3.689693 4.625991 3.685671 4.628421 0.000000 11 C 4.717567 5.624186 4.469887 5.236232 1.396528 12 C 6.013888 6.917536 5.818469 6.602497 2.408397 13 C 6.439831 7.338450 6.432474 7.334871 2.784516 14 C 5.723906 6.597733 5.909217 6.908140 2.409501 15 C 4.341285 5.227157 4.585698 5.616074 1.397298 16 H 4.027784 4.842174 4.485684 5.558804 2.151597 17 H 6.405335 7.233815 6.701611 7.732878 3.392407 18 H 7.518558 8.408329 7.510667 8.403635 3.869789 19 H 6.862104 7.747345 6.559124 7.242464 3.391096 20 H 4.716387 5.572473 4.274638 4.860191 2.150193 21 C 2.697443 2.797045 3.024621 3.356285 5.629445 22 H 3.286718 3.020931 3.805045 3.999585 6.513032 23 C 2.119966 2.548398 2.747051 3.496749 4.448708 24 H 2.629522 2.907006 3.566771 4.410380 4.526772 25 O 2.551379 3.373503 2.569311 3.385557 3.783726 26 C 2.745605 3.521136 2.131178 2.564007 4.398997 27 C 3.034808 3.404034 2.684406 2.760861 5.602954 28 H 3.821467 4.064489 3.266431 2.974939 6.468607 29 H 3.559335 4.431097 2.644604 2.948820 4.428673 11 12 13 14 15 11 C 0.000000 12 C 1.394325 0.000000 13 C 2.421316 1.395726 0.000000 14 C 2.795513 2.415510 1.396374 0.000000 15 C 2.428608 2.793381 2.419888 1.393322 0.000000 16 H 3.406254 3.877425 3.407226 2.160385 1.084125 17 H 3.880926 3.400640 2.156314 1.085417 2.147283 18 H 3.403900 2.155339 1.085273 2.155855 3.402633 19 H 2.147509 1.085391 2.155374 3.400508 3.878768 20 H 1.083627 2.162273 3.408624 3.879062 3.405724 21 C 6.810710 7.988392 8.165451 7.206322 5.865295 22 H 7.707086 8.903149 9.070325 8.076125 6.727640 23 C 5.729110 6.825436 6.887747 5.863534 4.530894 24 H 5.889835 6.873319 6.761736 5.612672 4.343228 25 O 4.988488 6.020365 6.097598 5.158353 3.891314 26 C 5.373598 6.512995 6.824552 6.085250 4.835456 27 C 6.620829 7.818197 8.130573 7.322630 6.018356 28 H 7.375742 8.602030 9.009121 8.279413 6.988454 29 H 5.209616 6.266451 6.634805 6.040628 4.923708 16 17 18 19 20 16 H 0.000000 17 H 2.484975 0.000000 18 H 4.304764 2.485528 0.000000 19 H 4.962794 4.299632 2.484452 0.000000 20 H 4.292985 4.964459 4.306200 2.486883 0.000000 21 C 5.201540 7.633167 9.193146 8.912073 6.946201 22 H 6.010419 8.465171 10.099831 9.831622 7.818087 23 C 3.811191 6.258685 7.900697 7.803981 6.021751 24 H 3.462524 5.869121 7.730249 7.903625 6.321736 25 O 3.325865 5.610018 7.092024 6.973695 5.319419 26 C 4.478963 6.662775 7.835203 7.348133 5.458185 27 C 5.531593 7.849108 9.156498 8.658821 6.639105 28 H 6.563896 8.844729 10.034760 9.377450 7.276134 29 H 4.740530 6.657510 7.598702 7.020121 5.255465 21 22 23 24 25 21 C 0.000000 22 H 1.081313 0.000000 23 C 1.415833 2.224607 0.000000 24 H 2.260389 2.748143 1.082758 0.000000 25 O 2.263278 3.299279 1.371596 2.080025 0.000000 26 C 2.233750 3.287327 2.156542 3.162635 1.370378 27 C 1.381993 2.217984 2.231885 3.281075 2.262472 28 H 2.217732 2.713198 3.285395 4.319447 3.298358 29 H 3.283889 4.322531 3.162291 4.094007 2.077935 26 27 28 29 26 C 0.000000 27 C 1.416238 0.000000 28 H 2.224687 1.081347 0.000000 29 H 1.082680 2.263682 2.752076 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.329435 1.410123 0.383979 2 8 0 0.115900 2.449157 -0.066211 3 7 0 0.417112 0.240841 0.619602 4 6 0 -0.376053 -0.745343 1.233986 5 8 0 0.025936 -1.824487 1.626227 6 6 0 -1.759971 -0.197707 1.299859 7 1 0 -2.433043 -0.561009 2.065754 8 6 0 -1.732478 1.100586 0.769011 9 1 0 -2.397161 1.912895 1.033611 10 6 0 1.745989 0.037217 0.174297 11 6 0 2.724772 0.994317 0.450398 12 6 0 4.025393 0.792704 -0.009907 13 6 0 4.350990 -0.360701 -0.725235 14 6 0 3.365962 -1.314540 -0.989375 15 6 0 2.059030 -1.116760 -0.548741 16 1 0 1.285042 -1.846675 -0.757287 17 1 0 3.612770 -2.212835 -1.546406 18 1 0 5.366625 -0.515944 -1.074811 19 1 0 4.787168 1.537279 0.198377 20 1 0 2.462891 1.882959 1.012519 21 6 0 -3.794779 -0.798722 -0.365835 22 1 0 -4.633113 -1.275796 0.122871 23 6 0 -2.465453 -1.285906 -0.377155 24 1 0 -2.108834 -2.299231 -0.241659 25 8 0 -1.723656 -0.511081 -1.231942 26 6 0 -2.372909 0.695703 -1.222932 27 6 0 -3.734794 0.472369 -0.904939 28 1 0 -4.515969 1.219431 -0.936167 29 1 0 -1.929176 1.464292 -1.843068 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9880250 0.3033117 0.2810365 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.4450140851 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.46D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.22D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.002967 -0.000260 -0.001648 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.731711134 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15445504D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20154495739 words. Actual scratch disk usage= 15955611899 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1390451132D+00 E2= -0.3918993208D+00 alpha-beta T2 = 0.6896905012D+00 E2= -0.2082151007D+01 beta-beta T2 = 0.1390451132D+00 E2= -0.3918993208D+00 ANorm= 0.1402776079D+01 E2 = -0.2865949649D+01 EUMP2 = -0.81859766078271D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.76D-03 Max=1.21D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.96D-04 Max=1.94D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.59D-04 Max=1.20D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=1.05D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.35D-05 Max=2.77D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.96D-05 Max=2.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=4.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.27D-06 Max=1.02D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.96D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.58D-07 Max=2.15D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=4.88D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.79D-08 Max=2.55D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.55D-08 Max=8.38D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-08 Max=1.96D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.55D-09 Max=1.08D-07 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.21D-09 Max=4.02D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.20D-10 Max=2.54D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.97D-10 Max=4.14D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.91D-11 Max=3.57D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 1 RMS=3.15D-11 Max=1.17D-09 NDo= 1 LinEq1: Iter= 20 NonCon= 0 RMS=1.39D-11 Max=4.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 20 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000177109 -0.000655121 0.001400944 2 8 0.000084292 0.000531134 -0.000668362 3 7 -0.000353060 0.000693643 -0.000554214 4 6 0.000507525 -0.003236342 -0.000619979 5 8 -0.000409629 0.001450884 0.000373659 6 6 -0.000121496 -0.000764622 0.002480527 7 1 -0.000127136 0.000270268 0.000000540 8 6 0.001629289 -0.002010917 -0.002107702 9 1 0.000042855 0.000029420 -0.000023857 10 6 0.000331108 0.000135313 0.000304711 11 6 -0.000088775 0.000133425 -0.000398834 12 6 0.000043849 -0.000195353 0.000097169 13 6 -0.000039274 -0.000001522 0.000008717 14 6 0.000054488 0.000135075 -0.000132766 15 6 -0.000091718 -0.000239124 0.000322898 16 1 0.000022338 0.000023091 -0.000197813 17 1 -0.000016290 -0.000003014 -0.000009390 18 1 -0.000011278 0.000012746 -0.000000938 19 1 -0.000026406 -0.000004202 -0.000016443 20 1 -0.000133475 0.000015929 0.000128411 21 6 0.000748704 -0.001237862 -0.000093599 22 1 0.000028082 0.000217623 -0.000033495 23 6 -0.000309145 0.003816181 -0.001471307 24 1 0.000130828 -0.000182520 0.000146528 25 8 -0.001005473 -0.002519503 0.000198147 26 6 -0.000984208 0.004115625 -0.000155126 27 6 0.000383144 -0.000605541 0.000939020 28 1 0.000005213 0.000323961 0.000062222 29 1 -0.000117245 -0.000248678 0.000020333 ------------------------------------------------------------------- Cartesian Forces: Max 0.004115625 RMS 0.000972516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002091111 RMS 0.000325488 Search for a saddle point. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00076 0.00456 0.01199 0.01375 0.01448 Eigenvalues --- 0.01918 0.01994 0.02175 0.02180 0.02196 Eigenvalues --- 0.02202 0.02209 0.02212 0.02215 0.02219 Eigenvalues --- 0.02222 0.02481 0.02960 0.03240 0.03655 Eigenvalues --- 0.04085 0.04219 0.04634 0.04945 0.05721 Eigenvalues --- 0.06613 0.07059 0.07098 0.08360 0.08361 Eigenvalues --- 0.08778 0.10458 0.12981 0.13534 0.14944 Eigenvalues --- 0.15603 0.15821 0.15987 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16420 0.21806 0.22000 Eigenvalues --- 0.22001 0.23514 0.24820 0.24983 0.24999 Eigenvalues --- 0.25013 0.31444 0.31567 0.34843 0.34884 Eigenvalues --- 0.35590 0.35592 0.35596 0.35894 0.35938 Eigenvalues --- 0.36094 0.36105 0.36129 0.36142 0.36146 Eigenvalues --- 0.36174 0.36519 0.41375 0.41664 0.42671 Eigenvalues --- 0.42729 0.42736 0.43623 0.45480 0.46797 Eigenvalues --- 0.46980 0.47222 0.47463 0.49406 1.00109 Eigenvalues --- 1.00570 Eigenvectors required to have negative eigenvalues: D16 D15 R12 D13 R10 1 -0.38615 -0.36519 -0.31845 -0.30351 -0.27265 D4 D14 D2 D26 D27 1 0.26862 -0.26286 0.22085 0.16067 0.13237 RFO step: Lambda0=9.072957724D-04 Lambda=-2.18252300D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.952 Iteration 1 RMS(Cart)= 0.16425134 RMS(Int)= 0.00901045 Iteration 2 RMS(Cart)= 0.02452146 RMS(Int)= 0.00134318 Iteration 3 RMS(Cart)= 0.00029588 RMS(Int)= 0.00133381 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00133381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29941 -0.00067 0.00000 -0.00172 -0.00172 2.29769 R2 2.65913 -0.00004 0.00000 0.00078 0.00183 2.66095 R3 2.81093 0.00011 0.00000 0.00380 0.00372 2.81464 R4 2.65850 -0.00022 0.00000 0.00464 0.00532 2.66382 R5 2.67626 0.00008 0.00000 -0.00014 -0.00014 2.67612 R6 2.29895 -0.00069 0.00000 -0.00197 -0.00197 2.29698 R7 2.81529 0.00001 0.00000 -0.00001 -0.00057 2.81473 R8 2.04546 -0.00005 0.00000 0.00130 0.00130 2.04675 R9 2.65109 -0.00131 0.00000 0.01961 0.01869 2.66979 R10 4.00616 0.00186 0.00000 -0.17050 -0.17045 3.83570 R11 2.04550 -0.00006 0.00000 0.00133 0.00133 2.04684 R12 4.02734 0.00209 0.00000 -0.20143 -0.20141 3.82593 R13 2.63906 -0.00031 0.00000 0.00289 0.00290 2.64195 R14 2.64051 -0.00019 0.00000 0.00055 0.00055 2.64106 R15 2.63489 -0.00001 0.00000 -0.00010 -0.00010 2.63479 R16 2.04776 0.00012 0.00000 -0.00109 -0.00109 2.04667 R17 2.63754 0.00009 0.00000 0.00021 0.00021 2.63775 R18 2.05109 -0.00002 0.00000 0.00007 0.00007 2.05116 R19 2.63876 0.00010 0.00000 -0.00058 -0.00059 2.63818 R20 2.05087 -0.00001 0.00000 0.00010 0.00010 2.05097 R21 2.63300 -0.00001 0.00000 0.00056 0.00056 2.63355 R22 2.05114 -0.00001 0.00000 -0.00004 -0.00004 2.05110 R23 2.04870 0.00016 0.00000 -0.00096 -0.00096 2.04774 R24 2.04339 -0.00001 0.00000 0.00042 0.00042 2.04381 R25 2.67554 -0.00062 0.00000 0.01339 0.01296 2.68849 R26 2.61159 0.00051 0.00000 -0.00771 -0.00793 2.60366 R27 2.04612 -0.00004 0.00000 0.00062 0.00062 2.04673 R28 2.59194 -0.00035 0.00000 0.00041 0.00090 2.59284 R29 2.58964 -0.00050 0.00000 0.00699 0.00661 2.59625 R30 2.67630 -0.00085 0.00000 0.01383 0.01414 2.69045 R31 2.04597 -0.00005 0.00000 0.00089 0.00089 2.04686 R32 2.04345 0.00001 0.00000 -0.00001 -0.00001 2.04344 A1 2.18627 0.00007 0.00000 0.00536 0.00362 2.18988 A2 2.23786 0.00023 0.00000 -0.00621 -0.00797 2.22989 A3 1.85893 -0.00031 0.00000 0.00127 0.00443 1.86336 A4 1.93533 0.00006 0.00000 0.00012 -0.00499 1.93034 A5 2.17080 -0.00023 0.00000 0.01846 0.00723 2.17803 A6 2.17191 0.00017 0.00000 0.00515 -0.00573 2.16618 A7 2.18503 0.00016 0.00000 0.00252 0.00110 2.18613 A8 1.86018 -0.00020 0.00000 -0.00049 0.00166 1.86184 A9 2.23797 0.00005 0.00000 -0.00192 -0.00335 2.23462 A10 2.07778 -0.00023 0.00000 -0.01734 -0.01930 2.05848 A11 1.88100 0.00020 0.00000 -0.00105 -0.00131 1.87968 A12 1.65637 0.00013 0.00000 0.06111 0.06050 1.71686 A13 2.20253 0.00003 0.00000 -0.01966 -0.02043 2.18210 A14 1.75231 -0.00016 0.00000 0.01955 0.02045 1.77276 A15 1.75405 0.00006 0.00000 -0.00232 -0.00257 1.75148 A16 1.88495 0.00024 0.00000 -0.00473 -0.00652 1.87843 A17 2.07867 -0.00014 0.00000 -0.02485 -0.02713 2.05154 A18 1.65193 -0.00004 0.00000 0.07760 0.07823 1.73016 A19 2.20180 -0.00002 0.00000 -0.01762 -0.01843 2.18337 A20 1.74362 0.00014 0.00000 0.01168 0.01136 1.75498 A21 1.75842 -0.00021 0.00000 0.01022 0.01057 1.76898 A22 2.09087 -0.00037 0.00000 0.00506 0.00502 2.09588 A23 2.08480 0.00025 0.00000 -0.00280 -0.00285 2.08195 A24 2.10748 0.00012 0.00000 -0.00212 -0.00214 2.10534 A25 2.08220 0.00005 0.00000 0.00016 0.00017 2.08237 A26 2.08886 -0.00004 0.00000 0.00442 0.00441 2.09328 A27 2.11210 -0.00000 0.00000 -0.00459 -0.00460 2.10751 A28 2.10167 -0.00011 0.00000 0.00168 0.00168 2.10336 A29 2.08534 0.00003 0.00000 -0.00222 -0.00222 2.08311 A30 2.09615 0.00008 0.00000 0.00053 0.00053 2.09668 A31 2.09079 0.00003 0.00000 -0.00192 -0.00193 2.08886 A32 2.09625 -0.00000 0.00000 0.00099 0.00099 2.09725 A33 2.09614 -0.00002 0.00000 0.00093 0.00093 2.09708 A34 2.10006 -0.00010 0.00000 0.00143 0.00143 2.10149 A35 2.09670 0.00007 0.00000 0.00071 0.00071 2.09741 A36 2.08640 0.00003 0.00000 -0.00214 -0.00214 2.08426 A37 2.08405 0.00001 0.00000 0.00081 0.00082 2.08487 A38 2.08936 0.00004 0.00000 0.00198 0.00198 2.09133 A39 2.10977 -0.00005 0.00000 -0.00280 -0.00281 2.10697 A40 2.18918 -0.00005 0.00000 0.00083 0.00108 2.19026 A41 2.23413 -0.00000 0.00000 0.00438 0.00460 2.23874 A42 1.84690 0.00009 0.00000 -0.00443 -0.00495 1.84195 A43 1.70066 -0.00004 0.00000 0.00256 0.00228 1.70294 A44 1.84605 -0.00011 0.00000 0.01958 0.01999 1.86604 A45 1.59384 -0.00046 0.00000 0.02780 0.02780 1.62164 A46 2.25270 0.00020 0.00000 -0.01457 -0.01474 2.23795 A47 1.89482 -0.00020 0.00000 -0.00562 -0.00593 1.88889 A48 2.01367 0.00027 0.00000 -0.00449 -0.00532 2.00836 A49 1.81022 0.00052 0.00000 -0.01224 -0.01304 1.79717 A50 1.60188 -0.00061 0.00000 0.01609 0.01558 1.61746 A51 1.68008 0.00006 0.00000 0.02449 0.02491 1.70499 A52 1.85181 0.00000 0.00000 0.00418 0.00437 1.85618 A53 1.89463 0.00003 0.00000 -0.00837 -0.00895 1.88567 A54 2.01220 0.00024 0.00000 -0.00261 -0.00250 2.00969 A55 2.25838 -0.00004 0.00000 -0.01158 -0.01221 2.24617 A56 1.84873 -0.00007 0.00000 -0.00084 -0.00071 1.84802 A57 2.23360 0.00009 0.00000 0.00182 0.00164 2.23525 A58 2.18861 -0.00001 0.00000 0.00155 0.00144 2.19005 D1 3.06630 0.00005 0.00000 -0.07487 -0.07462 2.99167 D2 -0.18023 0.00014 0.00000 0.16612 0.16660 -0.01363 D3 -0.09156 -0.00012 0.00000 -0.04846 -0.04806 -0.13962 D4 2.94510 -0.00002 0.00000 0.19252 0.19316 3.13826 D5 -3.09092 -0.00025 0.00000 0.04349 0.04340 -3.04752 D6 -0.42111 -0.00012 0.00000 -0.04786 -0.04692 -0.46804 D7 1.41211 -0.00042 0.00000 0.00468 0.00452 1.41662 D8 0.06757 -0.00008 0.00000 0.01591 0.01589 0.08346 D9 2.73738 0.00006 0.00000 -0.07544 -0.07444 2.66295 D10 -1.71258 -0.00024 0.00000 -0.02290 -0.02300 -1.73558 D11 -3.05922 -0.00048 0.00000 0.02319 0.02242 -3.03680 D12 0.07941 0.00026 0.00000 0.06035 0.05993 0.13934 D13 0.18738 -0.00054 0.00000 -0.21894 -0.21777 -0.03039 D14 -2.95717 0.00020 0.00000 -0.18178 -0.18026 -3.13743 D15 0.90011 -0.00011 0.00000 -0.25883 -0.25888 0.64123 D16 -2.23117 -0.00017 0.00000 -0.27509 -0.27516 -2.50634 D17 -2.36042 -0.00001 0.00000 0.01419 0.01427 -2.34615 D18 0.79148 -0.00008 0.00000 -0.00207 -0.00201 0.78948 D19 -2.69678 -0.00033 0.00000 0.02523 0.02485 -2.67194 D20 -0.03429 -0.00030 0.00000 -0.04862 -0.04856 -0.08285 D21 1.75787 -0.00016 0.00000 -0.03000 -0.03003 1.72784 D22 0.44173 0.00044 0.00000 0.06390 0.06375 0.50548 D23 3.10423 0.00047 0.00000 -0.00995 -0.00966 3.09456 D24 -1.38680 0.00061 0.00000 0.00867 0.00887 -1.37793 D25 -0.02029 0.00023 0.00000 0.01998 0.02000 -0.00029 D26 -2.64770 0.00011 0.00000 0.12166 0.12158 -2.52612 D27 1.69423 0.00028 0.00000 0.10647 0.10688 1.80110 D28 2.59843 0.00017 0.00000 -0.05922 -0.05899 2.53944 D29 -0.02898 0.00006 0.00000 0.04245 0.04259 0.01361 D30 -1.97024 0.00023 0.00000 0.02726 0.02789 -1.94235 D31 -1.74234 0.00002 0.00000 -0.04473 -0.04400 -1.78634 D32 1.91343 -0.00009 0.00000 0.05694 0.05758 1.97101 D33 -0.02783 0.00008 0.00000 0.04175 0.04288 0.01505 D34 -3.14016 -0.00020 0.00000 -0.05709 -0.05684 3.08619 D35 0.80051 -0.00035 0.00000 -0.05083 -0.05055 0.74996 D36 -1.23921 -0.00046 0.00000 -0.05853 -0.05842 -1.29764 D37 1.03564 0.00004 0.00000 -0.05934 -0.05959 0.97605 D38 -1.30688 -0.00011 0.00000 -0.05308 -0.05331 -1.36018 D39 2.93658 -0.00023 0.00000 -0.06078 -0.06118 2.87540 D40 -1.23572 0.00005 0.00000 -0.04472 -0.04438 -1.28010 D41 2.70495 -0.00011 0.00000 -0.03846 -0.03809 2.66686 D42 0.66522 -0.00022 0.00000 -0.04616 -0.04596 0.61926 D43 1.29858 0.00028 0.00000 -0.02824 -0.02776 1.27082 D44 -3.08419 0.00024 0.00000 -0.03292 -0.03254 -3.11673 D45 -0.74328 0.00023 0.00000 -0.03171 -0.03136 -0.77464 D46 -0.60737 0.00002 0.00000 -0.04165 -0.04156 -0.64893 D47 1.29304 -0.00001 0.00000 -0.04633 -0.04633 1.24671 D48 -2.64923 -0.00002 0.00000 -0.04512 -0.04515 -2.69438 D49 -2.87621 0.00008 0.00000 -0.03103 -0.03018 -2.90638 D50 -0.97580 0.00004 0.00000 -0.03570 -0.03495 -1.01075 D51 1.36512 0.00003 0.00000 -0.03449 -0.03377 1.33134 D52 -3.12523 -0.00006 0.00000 -0.01523 -0.01525 -3.14049 D53 0.01035 -0.00011 0.00000 -0.01757 -0.01759 -0.00725 D54 0.00591 0.00000 0.00000 0.00125 0.00124 0.00716 D55 3.14149 -0.00004 0.00000 -0.00109 -0.00110 3.14040 D56 3.13873 0.00005 0.00000 0.01249 0.01246 -3.13200 D57 -0.00573 -0.00001 0.00000 0.00974 0.00971 0.00398 D58 0.00755 -0.00001 0.00000 -0.00397 -0.00396 0.00359 D59 -3.13691 -0.00007 0.00000 -0.00672 -0.00671 3.13957 D60 -0.01348 0.00001 0.00000 0.00162 0.00162 -0.01186 D61 3.13582 -0.00001 0.00000 0.00263 0.00263 3.13845 D62 3.13421 0.00006 0.00000 0.00396 0.00395 3.13815 D63 0.00032 0.00003 0.00000 0.00497 0.00496 0.00528 D64 0.00755 -0.00002 0.00000 -0.00176 -0.00176 0.00579 D65 -3.13369 -0.00001 0.00000 -0.00195 -0.00195 -3.13564 D66 3.14138 0.00000 0.00000 -0.00279 -0.00279 3.13859 D67 0.00014 0.00001 0.00000 -0.00297 -0.00298 -0.00283 D68 0.00613 0.00001 0.00000 -0.00098 -0.00098 0.00515 D69 3.14005 0.00003 0.00000 -0.00080 -0.00080 3.13925 D70 -3.13582 0.00000 0.00000 -0.00080 -0.00079 -3.13661 D71 -0.00189 0.00002 0.00000 -0.00061 -0.00062 -0.00251 D72 -0.01358 0.00001 0.00000 0.00381 0.00380 -0.00978 D73 3.13092 0.00007 0.00000 0.00658 0.00657 3.13748 D74 3.13564 -0.00001 0.00000 0.00361 0.00361 3.13925 D75 -0.00306 0.00005 0.00000 0.00639 0.00638 0.00332 D76 -1.63505 -0.00020 0.00000 -0.01731 -0.01741 -1.65246 D77 0.41269 -0.00028 0.00000 0.00450 0.00440 0.41709 D78 3.00891 0.00032 0.00000 -0.04697 -0.04688 2.96203 D79 1.34533 0.00002 0.00000 -0.01215 -0.01250 1.33283 D80 -2.89011 -0.00005 0.00000 0.00965 0.00931 -2.88080 D81 -0.29389 0.00055 0.00000 -0.04181 -0.04197 -0.33586 D82 2.97851 0.00015 0.00000 0.01252 0.01235 2.99086 D83 -0.00099 0.00005 0.00000 -0.00418 -0.00415 -0.00515 D84 0.00367 -0.00008 0.00000 0.00765 0.00774 0.01141 D85 -2.97583 -0.00018 0.00000 -0.00905 -0.00877 -2.98460 D86 -1.25132 -0.00046 0.00000 0.04556 0.04606 -1.20526 D87 0.46437 -0.00067 0.00000 0.05739 0.05746 0.52183 D88 -3.13923 -0.00016 0.00000 0.01033 0.01045 -3.12878 D89 1.23495 0.00041 0.00000 -0.02077 -0.02045 1.21450 D90 -0.46172 0.00055 0.00000 -0.05155 -0.05129 -0.51301 D91 3.13313 0.00015 0.00000 -0.00838 -0.00807 3.12506 D92 -1.35278 0.00024 0.00000 0.00332 0.00390 -1.34888 D93 1.63211 0.00036 0.00000 0.01950 0.01989 1.65200 D94 0.28788 -0.00038 0.00000 0.02773 0.02765 0.31553 D95 -3.01042 -0.00027 0.00000 0.04392 0.04364 -2.96678 D96 2.89157 0.00020 0.00000 -0.02021 -0.01977 2.87179 D97 -0.40673 0.00031 0.00000 -0.00402 -0.00379 -0.41051 Item Value Threshold Converged? Maximum Force 0.002091 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.611839 0.001800 NO RMS Displacement 0.174567 0.001200 NO Predicted change in Energy= 5.672565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000537 0.053203 -0.006880 2 8 0 0.004770 -0.004380 1.207631 3 7 0 1.143705 0.133824 -0.825085 4 6 0 0.793247 -0.011860 -2.182665 5 8 0 1.579958 -0.088387 -3.106080 6 6 0 -0.694964 -0.001234 -2.243420 7 1 0 -1.173138 -0.521888 -3.064006 8 6 0 -1.178700 0.038695 -0.916626 9 1 0 -2.075970 -0.456242 -0.565722 10 6 0 2.476786 0.175729 -0.349059 11 6 0 2.844336 -0.573621 0.772528 12 6 0 4.160942 -0.519338 1.228157 13 6 0 5.108506 0.262678 0.565635 14 6 0 4.732026 1.001116 -0.557738 15 6 0 3.416478 0.966306 -1.016312 16 1 0 3.117843 1.540427 -1.885464 17 1 0 5.461847 1.613574 -1.077681 18 1 0 6.133114 0.296430 0.921960 19 1 0 4.446353 -1.098547 2.100630 20 1 0 2.106736 -1.181597 1.281748 21 6 0 -2.371310 1.908371 -2.912918 22 1 0 -2.915345 1.739895 -3.832354 23 6 0 -0.954699 1.937666 -2.784859 24 1 0 -0.217122 2.153246 -3.548126 25 8 0 -0.646676 2.402051 -1.531047 26 6 0 -1.716558 1.985501 -0.776478 27 6 0 -2.858831 1.929056 -1.624423 28 1 0 -3.878566 1.784545 -1.294936 29 1 0 -1.665602 2.241018 0.274872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215883 0.000000 3 N 1.408117 2.334140 0.000000 4 C 2.316605 3.480784 1.409634 0.000000 5 O 3.481330 4.593080 2.332945 1.215511 0.000000 6 C 2.342817 3.521277 2.326074 1.489489 2.434554 7 H 3.324795 4.461185 3.287931 2.214399 2.787334 8 C 1.489445 2.432062 2.326154 2.343925 3.524210 9 H 2.209913 2.770999 3.283558 3.323309 4.467051 10 C 2.502780 2.926873 1.416143 2.496318 2.911224 11 C 3.014561 2.928564 2.438236 3.640839 4.108249 12 C 4.377452 4.188003 3.707579 4.820022 5.062885 13 C 5.144220 5.150884 4.203612 5.123474 5.104448 14 C 4.856848 5.145338 3.701313 4.379554 4.197214 15 C 3.677141 4.186635 2.427981 3.032908 2.975284 16 H 3.931731 4.652407 2.645780 2.810991 2.551084 17 H 5.779902 6.133523 4.571631 5.065456 4.698950 18 H 6.207287 6.142369 5.288933 6.184491 6.091340 19 H 5.053059 4.660719 4.581051 5.733471 6.028804 20 H 2.760683 2.410310 2.663927 3.885318 4.552543 21 C 4.184777 5.126724 4.456837 3.772927 4.431351 22 H 5.097209 6.080379 5.300850 4.420834 4.906917 23 C 3.490106 4.542257 3.390849 2.686746 3.260761 24 H 4.122860 5.227027 3.653062 2.751910 2.906857 25 O 2.873857 3.703464 2.974676 2.885298 3.693360 26 C 2.697122 3.295343 3.407664 3.502275 4.538180 27 C 3.783022 4.467541 4.458934 4.173303 5.095904 28 H 4.438927 4.954129 5.307433 5.083401 6.048438 29 H 2.764406 2.949915 3.679998 4.142570 5.233606 6 7 8 9 10 6 C 0.000000 7 H 1.083094 0.000000 8 C 1.412790 2.219353 0.000000 9 H 2.220107 2.657224 1.083138 0.000000 10 C 3.698637 4.602125 3.701822 4.601512 0.000000 11 C 4.685106 5.555338 4.406018 5.100402 1.398061 12 C 5.991669 6.846538 5.781286 6.490073 2.409794 13 C 6.452961 7.297184 6.463453 7.308454 2.787504 14 C 5.770482 6.593322 5.999312 6.962238 2.410585 15 C 4.398396 5.241408 4.688930 5.691543 1.397591 16 H 4.128238 4.904551 4.653399 5.718749 2.152649 17 H 6.470925 7.247669 6.826642 7.833576 3.392474 18 H 7.531991 8.362948 7.543836 8.376680 3.872828 19 H 6.819678 7.654063 6.483700 7.075498 3.391747 20 H 4.655061 5.484376 4.137155 4.629721 2.153788 21 C 2.627728 2.713780 2.983821 3.344839 5.751474 22 H 3.238261 2.956569 3.796246 4.024730 6.607195 23 C 2.029767 2.484963 2.673305 3.451465 4.562086 24 H 2.563665 2.881784 3.510092 4.377154 4.626201 25 O 2.507107 3.343134 2.499202 3.338348 4.013679 26 C 2.672581 3.437308 2.024595 2.477035 4.587166 27 C 2.965046 3.304706 2.626267 2.724585 5.759298 28 H 3.771465 3.970967 3.237343 2.966856 6.623705 29 H 3.508793 4.361683 2.550876 2.854857 4.670556 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.422533 1.395837 0.000000 14 C 2.795134 2.413987 1.396064 0.000000 15 C 2.428718 2.792669 2.420869 1.393617 0.000000 16 H 3.407187 3.876251 3.406357 2.158542 1.083616 17 H 3.880522 3.399787 2.156445 1.085395 2.146218 18 H 3.405199 2.156084 1.085324 2.156185 3.403783 19 H 2.146126 1.085427 2.155827 3.399575 3.878090 20 H 1.083049 2.158986 3.407253 3.878156 3.407344 21 C 6.851698 8.106330 8.411676 7.538393 6.163043 22 H 7.728597 8.988144 9.268584 8.351718 6.972841 23 C 5.778774 6.950607 7.126980 6.178676 4.814404 24 H 5.956205 7.008781 6.989963 5.896091 4.584971 25 O 5.133054 6.265852 6.488074 5.642728 4.339993 26 C 5.454381 6.696102 7.165953 6.526952 5.238735 27 C 6.673446 7.962980 8.429213 7.721399 6.377790 28 H 7.418407 8.735420 9.302971 8.677530 7.346075 29 H 5.339419 6.517433 7.063067 6.569646 5.396257 16 17 18 19 20 16 H 0.000000 17 H 2.480366 0.000000 18 H 4.303605 2.486771 0.000000 19 H 4.961659 4.299824 2.486039 0.000000 20 H 4.296857 4.963532 4.304153 2.480175 0.000000 21 C 5.596592 8.050673 9.467306 8.980966 6.869936 22 H 6.342674 8.819383 10.322872 9.871759 7.740184 23 C 4.189547 6.647672 8.165247 7.890371 5.969881 24 H 3.776503 6.216512 7.984668 8.014399 6.312620 25 O 3.878093 6.175863 7.511087 7.168137 5.323122 26 C 4.979896 7.194341 8.207009 7.467969 5.374419 27 C 5.994982 8.344587 9.487076 8.741173 6.540555 28 H 7.025529 9.344503 10.361605 9.441735 7.159689 29 H 5.295208 7.281732 8.063506 7.200145 5.192171 21 22 23 24 25 21 C 0.000000 22 H 1.081536 0.000000 23 C 1.422689 2.231701 0.000000 24 H 2.259199 2.744458 1.083084 0.000000 25 O 2.264432 3.298685 1.372070 2.077265 0.000000 26 C 2.235850 3.291776 2.148560 3.155706 1.373876 27 C 1.377797 2.216739 2.229889 3.275595 2.264084 28 H 2.214728 2.714457 3.285166 4.314972 3.298815 29 H 3.281872 4.322301 3.155846 4.089146 2.079780 26 27 28 29 26 C 0.000000 27 C 1.423722 0.000000 28 H 2.232367 1.081344 0.000000 29 H 1.083154 2.264605 2.751340 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.319435 1.325487 0.364525 2 8 0 0.115264 2.414112 0.041562 3 7 0 0.425191 0.131592 0.418733 4 6 0 -0.330722 -0.897747 1.015493 5 8 0 0.086346 -2.006148 1.289298 6 6 0 -1.713044 -0.369565 1.185162 7 1 0 -2.319020 -0.780627 1.983231 8 6 0 -1.706528 0.986235 0.787998 9 1 0 -2.297352 1.771475 1.243535 10 6 0 1.797434 0.019370 0.087349 11 6 0 2.682501 1.053227 0.407305 12 6 0 4.029980 0.926355 0.072341 13 6 0 4.496919 -0.225420 -0.563066 14 6 0 3.605457 -1.254665 -0.871196 15 6 0 2.253691 -1.135614 -0.553825 16 1 0 1.556645 -1.929738 -0.794068 17 1 0 3.959559 -2.152831 -1.367173 18 1 0 5.548002 -0.320516 -0.816263 19 1 0 4.717200 1.729870 0.317788 20 1 0 2.316625 1.943844 0.903217 21 6 0 -3.890196 -0.774327 -0.229452 22 1 0 -4.667023 -1.333796 0.273791 23 6 0 -2.558771 -1.224574 -0.449971 24 1 0 -2.194999 -2.243683 -0.496439 25 8 0 -1.946723 -0.348962 -1.310947 26 6 0 -2.573217 0.842456 -1.036053 27 6 0 -3.896139 0.553764 -0.596145 28 1 0 -4.682457 1.281872 -0.451691 29 1 0 -2.220198 1.691081 -1.609147 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0598400 0.2928536 0.2646171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1294.3246621160 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.10D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999190 -0.039578 -0.003937 -0.006140 Ang= -4.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.735774178 A.U. after 17 cycles NFock= 17 Conv=0.15D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 552 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 534 NOA= 45 NOB= 45 NVA= 489 NVB= 489 **** Warning!!: The largest alpha MO coefficient is 0.18128334D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20043122176 words. Actual scratch disk usage= 15866527744 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1378674061D+00 E2= -0.3907925241D+00 alpha-beta T2 = 0.6858912237D+00 E2= -0.2079684530D+01 beta-beta T2 = 0.1378674061D+00 E2= -0.3907925241D+00 ANorm= 0.1400580607D+01 E2 = -0.2861269578D+01 EUMP2 = -0.81859704375588D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.78D-03 Max=9.08D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.05D-04 Max=2.18D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.11D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.73D-05 Max=2.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.95D-05 Max=1.62D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.16D-05 Max=2.80D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.00D-06 Max=8.53D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.58D-06 Max=4.46D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.58D-07 Max=2.29D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.75D-07 Max=4.38D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.07D-08 Max=2.14D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.47D-08 Max=4.76D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.26D-09 Max=1.75D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.14D-09 Max=8.87D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.71D-10 Max=2.19D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.12D-10 Max=1.72D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.78D-10 Max=5.64D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.46D-11 Max=2.05D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.26D-11 Max=6.91D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000532717 -0.003636161 -0.000404145 2 8 -0.001011241 0.002580696 0.000574012 3 7 -0.000989114 -0.003866965 0.000523281 4 6 0.000218340 0.002636834 -0.000558515 5 8 -0.000149905 -0.001146701 -0.000149514 6 6 0.000441519 0.002781983 -0.005421981 7 1 0.000791251 -0.000974800 0.000387982 8 6 -0.004207579 0.003753759 0.003705723 9 1 0.000627717 -0.000962367 -0.000041236 10 6 0.000559738 0.001866611 0.000130510 11 6 0.000364493 -0.000633535 -0.000001335 12 6 0.000101842 -0.000090041 -0.000460326 13 6 -0.000000442 0.000067331 0.000076260 14 6 -0.000090186 0.000066432 0.000053283 15 6 0.000297768 0.000810521 0.000390403 16 1 0.000008780 -0.000028805 0.000130191 17 1 0.000037377 -0.000091040 -0.000034888 18 1 -0.000028319 0.000022881 -0.000003552 19 1 -0.000044882 0.000059409 0.000011403 20 1 0.000429264 0.000172411 -0.000104496 21 6 -0.004081973 0.000709647 0.002058632 22 1 -0.000236116 -0.000380233 0.000332246 23 6 0.004534445 -0.005803116 -0.000195752 24 1 -0.000207410 0.000686645 -0.000320492 25 8 0.001882720 0.004983651 0.001010969 26 6 0.004084233 -0.007419434 0.001792244 27 6 -0.003063909 0.002896241 -0.003162550 28 1 -0.000104822 -0.000254715 -0.000078345 29 1 -0.000696305 0.001192861 -0.000240013 ------------------------------------------------------------------- Cartesian Forces: Max 0.007419434 RMS 0.002002892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004118831 RMS 0.000780994 Search for a saddle point. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00434 0.00487 0.01347 0.01396 0.01468 Eigenvalues --- 0.01921 0.01991 0.02175 0.02182 0.02198 Eigenvalues --- 0.02202 0.02209 0.02215 0.02217 0.02220 Eigenvalues --- 0.02222 0.02406 0.02966 0.03336 0.03623 Eigenvalues --- 0.04086 0.04188 0.04623 0.04956 0.05601 Eigenvalues --- 0.06624 0.07058 0.07152 0.07965 0.08382 Eigenvalues --- 0.08656 0.10468 0.13007 0.13555 0.14952 Eigenvalues --- 0.15611 0.15830 0.15988 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16426 0.21818 0.22000 Eigenvalues --- 0.22001 0.23527 0.24536 0.24966 0.24989 Eigenvalues --- 0.25006 0.31427 0.31551 0.34843 0.34867 Eigenvalues --- 0.35590 0.35592 0.35597 0.35895 0.35940 Eigenvalues --- 0.36094 0.36105 0.36129 0.36142 0.36146 Eigenvalues --- 0.36179 0.36526 0.41377 0.41688 0.42674 Eigenvalues --- 0.42714 0.42736 0.43577 0.45472 0.46797 Eigenvalues --- 0.46977 0.47222 0.47465 0.49382 1.00082 Eigenvalues --- 1.00570 Eigenvectors required to have negative eigenvalues: R12 D16 R10 D15 D2 1 0.37953 0.33191 0.32788 0.30801 -0.26883 D13 D4 D14 D26 D6 1 0.25884 -0.18656 0.18005 -0.15931 0.14357 RFO step: Lambda0=3.329853156D-04 Lambda=-1.37799239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09506615 RMS(Int)= 0.00221869 Iteration 2 RMS(Cart)= 0.00579436 RMS(Int)= 0.00033420 Iteration 3 RMS(Cart)= 0.00000966 RMS(Int)= 0.00033417 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29769 0.00045 0.00000 0.00114 0.00114 2.29882 R2 2.66095 0.00136 0.00000 -0.00066 -0.00031 2.66064 R3 2.81464 -0.00002 0.00000 -0.00119 -0.00107 2.81357 R4 2.66382 0.00137 0.00000 -0.00177 -0.00166 2.66216 R5 2.67612 0.00167 0.00000 0.00219 0.00219 2.67831 R6 2.29698 0.00009 0.00000 0.00103 0.00103 2.29802 R7 2.81473 -0.00031 0.00000 -0.00019 -0.00047 2.81425 R8 2.04675 -0.00017 0.00000 -0.00098 -0.00098 2.04577 R9 2.66979 0.00327 0.00000 -0.00444 -0.00466 2.66513 R10 3.83570 -0.00215 0.00000 0.06336 0.06335 3.89905 R11 2.04684 -0.00009 0.00000 -0.00086 -0.00086 2.04598 R12 3.82593 -0.00188 0.00000 0.07631 0.07635 3.90228 R13 2.64195 0.00030 0.00000 -0.00115 -0.00115 2.64080 R14 2.64106 0.00051 0.00000 0.00028 0.00028 2.64135 R15 2.63479 -0.00001 0.00000 0.00001 0.00001 2.63480 R16 2.04667 -0.00044 0.00000 -0.00014 -0.00014 2.04653 R17 2.63775 -0.00017 0.00000 -0.00034 -0.00034 2.63741 R18 2.05116 -0.00003 0.00000 -0.00011 -0.00011 2.05105 R19 2.63818 -0.00025 0.00000 -0.00006 -0.00006 2.63812 R20 2.05097 -0.00003 0.00000 -0.00011 -0.00011 2.05085 R21 2.63355 -0.00013 0.00000 -0.00051 -0.00051 2.63305 R22 2.05110 -0.00001 0.00000 -0.00001 -0.00001 2.05109 R23 2.04774 -0.00012 0.00000 0.00033 0.00033 2.04806 R24 2.04381 -0.00010 0.00000 -0.00037 -0.00037 2.04343 R25 2.68849 0.00412 0.00000 -0.00058 -0.00067 2.68783 R26 2.60366 -0.00162 0.00000 0.00200 0.00190 2.60556 R27 2.04673 0.00022 0.00000 0.00004 0.00004 2.04678 R28 2.59284 0.00190 0.00000 0.00195 0.00205 2.59488 R29 2.59625 0.00178 0.00000 -0.00045 -0.00049 2.59576 R30 2.69045 0.00346 0.00000 -0.00306 -0.00302 2.68743 R31 2.04686 0.00002 0.00000 -0.00041 -0.00041 2.04646 R32 2.04344 0.00011 0.00000 0.00014 0.00014 2.04359 A1 2.18988 0.00110 0.00000 0.00184 0.00044 2.19033 A2 2.22989 -0.00095 0.00000 0.00272 0.00133 2.23122 A3 1.86336 -0.00013 0.00000 -0.00386 -0.00341 1.85995 A4 1.93034 0.00033 0.00000 0.00393 0.00308 1.93343 A5 2.17803 0.00119 0.00000 0.00508 0.00241 2.18044 A6 2.16618 -0.00138 0.00000 0.00561 0.00294 2.16911 A7 2.18613 0.00039 0.00000 0.00087 0.00056 2.18670 A8 1.86184 -0.00009 0.00000 -0.00271 -0.00209 1.85974 A9 2.23462 -0.00030 0.00000 0.00174 0.00143 2.23605 A10 2.05848 0.00028 0.00000 0.00968 0.00937 2.06785 A11 1.87968 0.00000 0.00000 0.00088 0.00080 1.88048 A12 1.71686 -0.00065 0.00000 -0.03198 -0.03212 1.68474 A13 2.18210 -0.00032 0.00000 0.00817 0.00800 2.19011 A14 1.77276 0.00067 0.00000 -0.00303 -0.00288 1.76988 A15 1.75148 -0.00008 0.00000 0.00047 0.00048 1.75196 A16 1.87843 -0.00016 0.00000 0.00241 0.00223 1.88066 A17 2.05154 0.00007 0.00000 0.01058 0.01015 2.06169 A18 1.73016 -0.00037 0.00000 -0.03837 -0.03833 1.69183 A19 2.18337 -0.00002 0.00000 0.00943 0.00925 2.19262 A20 1.75498 -0.00023 0.00000 -0.00399 -0.00404 1.75094 A21 1.76898 0.00067 0.00000 0.00132 0.00137 1.77035 A22 2.09588 0.00126 0.00000 0.00037 0.00037 2.09625 A23 2.08195 -0.00073 0.00000 -0.00027 -0.00027 2.08167 A24 2.10534 -0.00053 0.00000 -0.00008 -0.00008 2.10526 A25 2.08237 0.00002 0.00000 0.00004 0.00004 2.08241 A26 2.09328 0.00017 0.00000 -0.00158 -0.00158 2.09170 A27 2.10751 -0.00019 0.00000 0.00156 0.00156 2.10906 A28 2.10336 0.00027 0.00000 -0.00023 -0.00023 2.10313 A29 2.08311 -0.00016 0.00000 0.00072 0.00072 2.08383 A30 2.09668 -0.00011 0.00000 -0.00047 -0.00047 2.09621 A31 2.08886 -0.00008 0.00000 0.00063 0.00063 2.08949 A32 2.09725 0.00005 0.00000 -0.00028 -0.00028 2.09697 A33 2.09708 0.00003 0.00000 -0.00035 -0.00035 2.09672 A34 2.10149 -0.00001 0.00000 -0.00091 -0.00091 2.10058 A35 2.09741 -0.00002 0.00000 -0.00034 -0.00034 2.09706 A36 2.08426 0.00004 0.00000 0.00126 0.00126 2.08553 A37 2.08487 0.00033 0.00000 0.00056 0.00056 2.08543 A38 2.09133 -0.00018 0.00000 -0.00141 -0.00141 2.08992 A39 2.10697 -0.00015 0.00000 0.00086 0.00086 2.10783 A40 2.19026 0.00011 0.00000 0.00023 0.00027 2.19053 A41 2.23874 -0.00064 0.00000 -0.00389 -0.00386 2.23488 A42 1.84195 0.00054 0.00000 0.00375 0.00368 1.84563 A43 1.70294 0.00036 0.00000 -0.00019 -0.00023 1.70271 A44 1.86604 0.00001 0.00000 -0.00665 -0.00658 1.85946 A45 1.62164 0.00068 0.00000 -0.00607 -0.00610 1.61554 A46 2.23795 0.00011 0.00000 0.00626 0.00623 2.24418 A47 1.88889 -0.00048 0.00000 -0.00044 -0.00043 1.88846 A48 2.00836 -0.00022 0.00000 0.00109 0.00103 2.00938 A49 1.79717 -0.00094 0.00000 0.00348 0.00336 1.80053 A50 1.61746 0.00069 0.00000 -0.00241 -0.00251 1.61495 A51 1.70499 0.00075 0.00000 -0.00283 -0.00276 1.70223 A52 1.85618 0.00040 0.00000 0.00218 0.00219 1.85837 A53 1.88567 0.00020 0.00000 0.00207 0.00207 1.88775 A54 2.00969 -0.00035 0.00000 0.00000 0.00008 2.00977 A55 2.24617 -0.00081 0.00000 -0.00048 -0.00055 2.24562 A56 1.84802 -0.00017 0.00000 -0.00143 -0.00143 1.84659 A57 2.23525 -0.00006 0.00000 -0.00076 -0.00082 2.23443 A58 2.19005 0.00017 0.00000 0.00020 0.00014 2.19019 D1 2.99167 0.00122 0.00000 0.07051 0.07049 3.06217 D2 -0.01363 0.00017 0.00000 -0.04464 -0.04463 -0.05826 D3 -0.13962 -0.00034 0.00000 0.00178 0.00179 -0.13783 D4 3.13826 -0.00139 0.00000 -0.11337 -0.11333 3.02493 D5 -3.04752 -0.00124 0.00000 -0.06717 -0.06715 -3.11467 D6 -0.46804 -0.00141 0.00000 -0.03142 -0.03128 -0.49932 D7 1.41662 -0.00081 0.00000 -0.04932 -0.04941 1.36722 D8 0.08346 0.00038 0.00000 0.00363 0.00367 0.08713 D9 2.66295 0.00021 0.00000 0.03938 0.03954 2.70248 D10 -1.73558 0.00081 0.00000 0.02148 0.02141 -1.71417 D11 -3.03680 0.00029 0.00000 -0.00905 -0.00908 -3.04588 D12 0.13934 0.00015 0.00000 -0.00632 -0.00631 0.13303 D13 -0.03039 0.00157 0.00000 0.10512 0.10510 0.07471 D14 -3.13743 0.00143 0.00000 0.10784 0.10787 -3.02956 D15 0.64123 0.00166 0.00000 0.13395 0.13400 0.77523 D16 -2.50634 0.00163 0.00000 0.13861 0.13866 -2.36768 D17 -2.34615 0.00030 0.00000 0.00378 0.00373 -2.34241 D18 0.78948 0.00028 0.00000 0.00844 0.00839 0.79787 D19 -2.67194 0.00030 0.00000 -0.02188 -0.02201 -2.69395 D20 -0.08285 0.00014 0.00000 0.00883 0.00876 -0.07410 D21 1.72784 -0.00019 0.00000 -0.00212 -0.00211 1.72573 D22 0.50548 0.00014 0.00000 -0.01902 -0.01911 0.48637 D23 3.09456 -0.00003 0.00000 0.01168 0.01166 3.10622 D24 -1.37793 -0.00035 0.00000 0.00073 0.00078 -1.37714 D25 -0.00029 -0.00032 0.00000 -0.00761 -0.00761 -0.00790 D26 -2.52612 -0.00016 0.00000 -0.04699 -0.04700 -2.57313 D27 1.80110 -0.00084 0.00000 -0.04998 -0.04993 1.75118 D28 2.53944 -0.00025 0.00000 0.02619 0.02619 2.56563 D29 0.01361 -0.00009 0.00000 -0.01319 -0.01320 0.00041 D30 -1.94235 -0.00077 0.00000 -0.01618 -0.01613 -1.95848 D31 -1.78634 0.00042 0.00000 0.02655 0.02669 -1.75966 D32 1.97101 0.00057 0.00000 -0.01283 -0.01271 1.95830 D33 0.01505 -0.00011 0.00000 -0.01582 -0.01563 -0.00058 D34 3.08619 0.00093 0.00000 0.02424 0.02421 3.11040 D35 0.74996 0.00060 0.00000 0.02031 0.02030 0.77027 D36 -1.29764 0.00058 0.00000 0.02282 0.02280 -1.27484 D37 0.97605 0.00064 0.00000 0.02529 0.02522 1.00126 D38 -1.36018 0.00031 0.00000 0.02137 0.02131 -1.33887 D39 2.87540 0.00029 0.00000 0.02387 0.02381 2.89921 D40 -1.28010 0.00075 0.00000 0.01735 0.01740 -1.26270 D41 2.66686 0.00042 0.00000 0.01343 0.01349 2.68035 D42 0.61926 0.00040 0.00000 0.01593 0.01598 0.63524 D43 1.27082 -0.00051 0.00000 0.00692 0.00715 1.27797 D44 -3.11673 -0.00013 0.00000 0.00838 0.00861 -3.10813 D45 -0.77464 -0.00046 0.00000 0.00733 0.00752 -0.76712 D46 -0.64893 -0.00019 0.00000 0.01521 0.01515 -0.63377 D47 1.24671 0.00019 0.00000 0.01667 0.01661 1.26331 D48 -2.69438 -0.00015 0.00000 0.01562 0.01552 -2.67886 D49 -2.90638 -0.00035 0.00000 0.00598 0.00611 -2.90027 D50 -1.01075 0.00003 0.00000 0.00743 0.00756 -1.00319 D51 1.33134 -0.00031 0.00000 0.00639 0.00648 1.33782 D52 -3.14049 -0.00009 0.00000 0.00312 0.00312 -3.13737 D53 -0.00725 -0.00002 0.00000 0.00544 0.00544 -0.00180 D54 0.00716 -0.00006 0.00000 -0.00160 -0.00160 0.00555 D55 3.14040 0.00001 0.00000 0.00072 0.00072 3.14112 D56 -3.13200 0.00003 0.00000 -0.00321 -0.00321 -3.13521 D57 0.00398 0.00004 0.00000 -0.00238 -0.00238 0.00160 D58 0.00359 0.00001 0.00000 0.00148 0.00148 0.00507 D59 3.13957 0.00002 0.00000 0.00231 0.00231 -3.14131 D60 -0.01186 0.00009 0.00000 0.00137 0.00137 -0.01049 D61 3.13845 0.00001 0.00000 -0.00102 -0.00102 3.13743 D62 3.13815 0.00001 0.00000 -0.00096 -0.00096 3.13720 D63 0.00528 -0.00007 0.00000 -0.00335 -0.00335 0.00193 D64 0.00579 -0.00006 0.00000 -0.00101 -0.00101 0.00477 D65 -3.13564 -0.00004 0.00000 -0.00037 -0.00037 -3.13601 D66 3.13859 0.00002 0.00000 0.00140 0.00140 3.13999 D67 -0.00283 0.00004 0.00000 0.00205 0.00205 -0.00079 D68 0.00515 0.00001 0.00000 0.00087 0.00087 0.00602 D69 3.13925 0.00006 0.00000 0.00199 0.00199 3.14124 D70 -3.13661 -0.00001 0.00000 0.00022 0.00022 -3.13639 D71 -0.00251 0.00004 0.00000 0.00134 0.00134 -0.00117 D72 -0.00978 0.00001 0.00000 -0.00110 -0.00110 -0.01088 D73 3.13748 0.00000 0.00000 -0.00193 -0.00193 3.13555 D74 3.13925 -0.00003 0.00000 -0.00220 -0.00220 3.13705 D75 0.00332 -0.00004 0.00000 -0.00303 -0.00303 0.00029 D76 -1.65246 0.00024 0.00000 0.01073 0.01069 -1.64177 D77 0.41709 0.00067 0.00000 0.00487 0.00486 0.42195 D78 2.96203 -0.00052 0.00000 0.01733 0.01733 2.97936 D79 1.33283 0.00026 0.00000 0.01103 0.01096 1.34379 D80 -2.88080 0.00068 0.00000 0.00518 0.00513 -2.87567 D81 -0.33586 -0.00051 0.00000 0.01764 0.01760 -0.31826 D82 2.99086 -0.00035 0.00000 -0.01097 -0.01101 2.97985 D83 -0.00515 0.00014 0.00000 0.00365 0.00364 -0.00151 D84 0.01141 -0.00046 0.00000 -0.01181 -0.01182 -0.00041 D85 -2.98460 0.00003 0.00000 0.00280 0.00283 -2.98177 D86 -1.20526 0.00038 0.00000 -0.01326 -0.01318 -1.21844 D87 0.52183 0.00094 0.00000 -0.01557 -0.01554 0.50629 D88 -3.12878 0.00007 0.00000 -0.00287 -0.00285 -3.13163 D89 1.21450 -0.00045 0.00000 0.00303 0.00310 1.21759 D90 -0.51301 -0.00149 0.00000 0.00663 0.00666 -0.50635 D91 3.12506 0.00028 0.00000 0.00425 0.00428 3.12935 D92 -1.34888 0.00035 0.00000 0.00641 0.00651 -1.34238 D93 1.65200 -0.00014 0.00000 -0.00781 -0.00776 1.64424 D94 0.31553 0.00138 0.00000 0.00323 0.00323 0.31876 D95 -2.96678 0.00088 0.00000 -0.01100 -0.01103 -2.97781 D96 2.87179 -0.00047 0.00000 0.00640 0.00645 2.87824 D97 -0.41051 -0.00097 0.00000 -0.00782 -0.00781 -0.41833 Item Value Threshold Converged? Maximum Force 0.004119 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.348082 0.001800 NO RMS Displacement 0.098299 0.001200 NO Predicted change in Energy=-5.427157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041765 -0.044468 -0.008143 2 8 0 -0.042731 -0.031152 1.208268 3 7 0 1.104324 -0.009457 -0.825199 4 6 0 0.754138 -0.142392 -2.183247 5 8 0 1.540930 -0.241279 -3.105190 6 6 0 -0.732577 -0.082592 -2.245928 7 1 0 -1.234144 -0.565580 -3.074856 8 6 0 -1.216232 -0.016220 -0.922793 9 1 0 -2.148205 -0.439492 -0.569983 10 6 0 2.434628 0.114495 -0.352258 11 6 0 2.862210 -0.640108 0.743469 12 6 0 4.172966 -0.501393 1.198087 13 6 0 5.055331 0.371696 0.560120 14 6 0 4.619905 1.115691 -0.537961 15 6 0 3.308888 0.995982 -0.994385 16 1 0 2.962149 1.574472 -1.842748 17 1 0 5.300084 1.797020 -1.039181 18 1 0 6.075871 0.471338 0.915601 19 1 0 4.505313 -1.083952 2.051434 20 1 0 2.174106 -1.318965 1.231836 21 6 0 -2.281163 1.973512 -2.899031 22 1 0 -2.848654 1.836452 -3.809229 23 6 0 -0.864744 1.903249 -2.790106 24 1 0 -0.119382 2.062322 -3.559685 25 8 0 -0.509112 2.334433 -1.535851 26 6 0 -1.601937 2.006740 -0.770886 27 6 0 -2.753108 2.040159 -1.605229 28 1 0 -3.777197 1.968742 -1.265212 29 1 0 -1.520189 2.256981 0.279568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216485 0.000000 3 N 1.407951 2.334780 0.000000 4 C 2.318216 3.485649 1.408756 0.000000 5 O 3.483584 4.599789 2.332964 1.216058 0.000000 6 C 2.342297 3.522784 2.323365 1.489238 2.435641 7 H 3.331374 4.477748 3.292212 2.219757 2.794124 8 C 1.488877 2.432848 2.322617 2.342440 3.523556 9 H 2.215581 2.786026 3.290747 3.333840 4.480656 10 C 2.505236 2.931512 1.417303 2.498511 2.916146 11 C 3.058231 3.004254 2.438976 3.641064 4.088645 12 C 4.407690 4.241855 3.708403 4.821896 5.051086 13 C 5.145532 5.154863 4.204146 5.127436 5.114807 14 C 4.832996 5.109280 3.702401 4.385646 4.232272 15 C 3.644460 4.140053 2.428917 3.039085 3.018608 16 H 3.874306 4.573405 2.644948 2.817601 2.628798 17 H 5.743646 6.077739 4.573134 5.073050 4.749137 18 H 6.208448 6.146173 5.289408 6.188729 6.102481 19 H 5.098853 4.743840 4.582170 5.735012 6.007365 20 H 2.841122 2.563861 2.662826 3.881162 4.513548 21 C 4.176647 5.089122 4.437845 3.768614 4.422238 22 H 5.085739 6.044537 5.285627 4.420380 4.907248 23 C 3.494312 4.517146 3.375875 2.678378 3.238139 24 H 4.130138 5.207868 3.642408 2.741967 2.875722 25 O 2.865567 3.652902 2.932920 2.854748 3.646887 26 C 2.687633 3.240552 3.375181 3.487782 4.514441 27 C 3.774617 4.421792 4.437246 4.171141 5.088576 28 H 4.425685 4.905499 5.285464 5.082585 6.045840 29 H 2.750488 2.877659 3.639412 4.122501 5.202724 6 7 8 9 10 6 C 0.000000 7 H 1.082575 0.000000 8 C 1.410324 2.221147 0.000000 9 H 2.222650 2.669418 1.082686 0.000000 10 C 3.695405 4.618975 3.697483 4.621328 0.000000 11 C 4.708483 5.600470 4.449646 5.183595 1.397451 12 C 6.008410 6.891952 5.811797 6.564077 2.409296 13 C 6.448268 7.324550 6.456161 7.336627 2.786874 14 C 5.744746 6.597909 5.957333 6.944562 2.410874 15 C 4.366134 5.235072 4.637499 5.658673 1.397740 16 H 4.069327 4.868962 4.564591 5.638414 2.152062 17 H 6.432899 7.240304 6.764892 7.790966 3.393168 18 H 7.527089 8.392572 7.536058 8.406664 3.872138 19 H 6.848762 7.712906 6.536219 7.180283 3.391423 20 H 4.698113 5.543586 4.223028 4.764704 2.152216 21 C 2.655602 2.752118 2.999772 3.356298 5.672802 22 H 3.256443 2.985918 3.798514 4.020357 6.544376 23 C 2.063289 2.512500 2.700882 3.473421 4.475332 24 H 2.588942 2.895449 3.532225 4.394715 4.539227 25 O 2.529062 3.362185 2.530104 3.363657 3.872289 26 C 2.701267 3.472805 2.064996 2.514522 4.477689 27 C 2.999852 3.355135 2.656389 2.754326 5.673687 28 H 3.799932 4.020537 3.258199 2.989406 6.546639 29 H 3.531581 4.393271 2.589498 2.896050 4.542029 11 12 13 14 15 11 C 0.000000 12 C 1.394275 0.000000 13 C 2.422219 1.395655 0.000000 14 C 2.795422 2.414245 1.396032 0.000000 15 C 2.428260 2.792077 2.419975 1.393348 0.000000 16 H 3.406299 3.875819 3.406149 2.158959 1.083789 17 H 3.880807 3.399774 2.156204 1.085391 2.146749 18 H 3.404785 2.155702 1.085264 2.155892 3.402865 19 H 2.146523 1.085371 2.155330 3.399489 3.877444 20 H 1.082975 2.159862 3.407490 3.878358 3.406284 21 C 6.822983 8.035379 8.267749 7.344062 5.985977 22 H 7.711963 8.935428 9.149300 8.185357 6.822395 23 C 5.731056 6.860504 6.972586 5.981119 4.633245 24 H 5.891532 6.901686 6.827053 5.699804 4.412582 25 O 5.040734 6.118675 6.261665 5.365439 4.081882 26 C 5.406263 6.596749 6.983134 6.289638 5.018744 27 C 6.650715 7.892311 8.273102 7.506999 6.181524 28 H 7.410979 8.681849 9.159472 8.471594 7.157668 29 H 5.273874 6.392521 6.846201 6.298544 5.151026 16 17 18 19 20 16 H 0.000000 17 H 2.482174 0.000000 18 H 4.303563 2.486051 0.000000 19 H 4.961172 4.299251 2.485095 0.000000 20 H 4.294887 4.963730 4.304528 2.482236 0.000000 21 C 5.363515 7.808041 9.308489 8.939320 6.910419 22 H 6.140124 8.606780 10.189932 9.846673 7.784415 23 C 3.956096 6.409535 7.997173 7.823132 5.982749 24 H 3.561138 5.982804 7.806444 7.922846 6.296972 25 O 3.566704 5.855105 7.269301 7.049711 5.311032 26 C 4.708145 6.910418 8.009397 7.403808 5.415691 27 C 5.739115 8.076722 9.314862 8.707234 6.603794 28 H 6.775528 9.081718 10.202015 9.429690 7.243084 29 H 5.006136 6.961810 7.828997 7.113931 5.228960 21 22 23 24 25 21 C 0.000000 22 H 1.081338 0.000000 23 C 1.422337 2.231361 0.000000 24 H 2.262222 2.749949 1.083107 0.000000 25 O 2.264661 3.299953 1.373153 2.078903 0.000000 26 C 2.234156 3.288591 2.152072 3.158870 1.373617 27 C 1.378804 2.215456 2.233516 3.279772 2.264272 28 H 2.215289 2.711405 3.288156 4.318909 3.299599 29 H 3.280690 4.319713 3.158739 4.091456 2.079428 26 27 28 29 26 C 0.000000 27 C 1.422125 0.000000 28 H 2.231043 1.081420 0.000000 29 H 1.082939 2.262644 2.750183 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332909 1.372712 0.403784 2 8 0 0.091687 2.434187 -0.011936 3 7 0 0.415496 0.187218 0.533474 4 6 0 -0.352906 -0.824855 1.141638 5 8 0 0.060302 -1.921670 1.465759 6 6 0 -1.741789 -0.297820 1.246835 7 1 0 -2.386075 -0.691854 2.022465 8 6 0 -1.730640 1.036950 0.791558 9 1 0 -2.363639 1.834300 1.160006 10 6 0 1.766705 0.032808 0.134552 11 6 0 2.705007 1.022589 0.439167 12 6 0 4.028772 0.856038 0.034310 13 6 0 4.418975 -0.291784 -0.657138 14 6 0 3.474992 -1.277620 -0.950274 15 6 0 2.146247 -1.117651 -0.562634 16 1 0 1.406730 -1.876130 -0.791593 17 1 0 3.770666 -2.172919 -1.487945 18 1 0 5.451985 -0.417881 -0.965012 19 1 0 4.757818 1.625762 0.266796 20 1 0 2.397057 1.909162 0.979529 21 6 0 -3.826325 -0.798967 -0.320261 22 1 0 -4.634018 -1.330550 0.163829 23 6 0 -2.482912 -1.254442 -0.424324 24 1 0 -2.109522 -2.270537 -0.388947 25 8 0 -1.810551 -0.415528 -1.278550 26 6 0 -2.465547 0.781579 -1.121268 27 6 0 -3.814900 0.505346 -0.767177 28 1 0 -4.612325 1.234023 -0.716061 29 1 0 -2.075267 1.600882 -1.712182 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0197507 0.2990163 0.2737813 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1297.0667511888 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.83D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999847 0.017173 0.002300 0.002248 Ang= 2.00 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.733848587 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15258405D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20108916925 words. Actual scratch disk usage= 15918687933 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1384161594D+00 E2= -0.3912867422D+00 alpha-beta T2 = 0.6877334821D+00 E2= -0.2080938471D+01 beta-beta T2 = 0.1384161594D+00 E2= -0.3912867422D+00 ANorm= 0.1401629695D+01 E2 = -0.2863511955D+01 EUMP2 = -0.81859736054264D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.78D-03 Max=1.07D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.04D-04 Max=2.17D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.75D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.76D-05 Max=2.86D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.02D-05 Max=1.89D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.30D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.18D-06 Max=9.58D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=5.39D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.66D-07 Max=2.57D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.76D-07 Max=5.10D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.19D-08 Max=2.29D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.59D-08 Max=5.20D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.78D-09 Max=1.62D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.30D-09 Max=8.08D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.03D-09 Max=2.72D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.30D-10 Max=1.90D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.83D-10 Max=5.60D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.04D-11 Max=2.70D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.59D-11 Max=8.08D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420669 0.004815461 0.000703018 2 8 0.000544685 -0.001509174 -0.000283744 3 7 -0.000142830 -0.004201678 0.000354819 4 6 0.000689464 0.001806112 -0.000460758 5 8 -0.000217694 -0.000575490 0.000473148 6 6 -0.000084338 0.001305416 -0.001500256 7 1 0.000248137 -0.000432992 0.000006338 8 6 -0.000735835 0.000653567 0.001014517 9 1 -0.000094460 -0.000330430 -0.000344454 10 6 0.000050785 0.000825377 -0.000071043 11 6 -0.000105488 0.000084817 -0.000636047 12 6 -0.000062476 -0.000047948 0.000157084 13 6 -0.000011440 -0.000050003 -0.000003219 14 6 -0.000055069 0.000124102 -0.000088714 15 6 -0.000304454 0.000116165 0.000362099 16 1 -0.000046609 0.000034351 -0.000131543 17 1 -0.000019478 -0.000004134 -0.000014868 18 1 -0.000006894 -0.000025713 -0.000002884 19 1 -0.000027223 0.000007228 0.000020634 20 1 -0.000296417 -0.000134096 0.000152457 21 6 -0.001075847 0.000398399 0.000619667 22 1 -0.000049054 -0.000054137 -0.000037683 23 6 0.000659013 -0.001708544 0.000058945 24 1 -0.000193886 0.000212391 -0.000195271 25 8 0.000600067 0.000095073 0.000258915 26 6 0.001024446 -0.001855035 0.000758383 27 6 -0.000603947 0.000229733 -0.001186051 28 1 -0.000016680 -0.000111702 -0.000030073 29 1 -0.000087147 0.000332886 0.000046583 ------------------------------------------------------------------- Cartesian Forces: Max 0.004815461 RMS 0.000893907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379381 RMS 0.000317747 Search for a saddle point. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00851 0.00387 0.01264 0.01443 0.01694 Eigenvalues --- 0.01920 0.02054 0.02177 0.02179 0.02200 Eigenvalues --- 0.02209 0.02213 0.02215 0.02217 0.02222 Eigenvalues --- 0.02231 0.02401 0.02927 0.03357 0.03752 Eigenvalues --- 0.04100 0.04205 0.04605 0.04846 0.04967 Eigenvalues --- 0.06623 0.07050 0.07264 0.07525 0.08494 Eigenvalues --- 0.08633 0.10467 0.13049 0.13551 0.14983 Eigenvalues --- 0.15608 0.15832 0.15988 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16432 0.21877 0.22001 Eigenvalues --- 0.22002 0.23532 0.24943 0.24955 0.24990 Eigenvalues --- 0.25058 0.31452 0.31565 0.34843 0.34845 Eigenvalues --- 0.35590 0.35592 0.35598 0.35896 0.35944 Eigenvalues --- 0.36094 0.36104 0.36129 0.36142 0.36147 Eigenvalues --- 0.36181 0.36529 0.41361 0.41687 0.42691 Eigenvalues --- 0.42711 0.42736 0.43384 0.45470 0.46797 Eigenvalues --- 0.46989 0.47222 0.47473 0.49370 1.00079 Eigenvalues --- 1.00573 Eigenvectors required to have negative eigenvalues: R12 R10 D16 D15 D13 1 0.46417 0.40042 0.28022 0.26302 0.22373 D2 D90 D87 D14 D4 1 -0.20821 0.17460 -0.16637 0.16177 -0.14561 RFO step: Lambda0=2.685761712D-05 Lambda=-3.79034291D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03006472 RMS(Int)= 0.00031172 Iteration 2 RMS(Cart)= 0.00050629 RMS(Int)= 0.00007769 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00007769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29882 -0.00030 0.00000 -0.00016 -0.00016 2.29867 R2 2.66064 -0.00063 0.00000 -0.00262 -0.00251 2.65813 R3 2.81357 0.00037 0.00000 0.00036 0.00042 2.81399 R4 2.66216 -0.00001 0.00000 -0.00153 -0.00153 2.66063 R5 2.67831 -0.00083 0.00000 -0.00259 -0.00259 2.67572 R6 2.29802 -0.00045 0.00000 -0.00026 -0.00026 2.29775 R7 2.81425 0.00019 0.00000 0.00208 0.00198 2.81623 R8 2.04577 0.00007 0.00000 0.00018 0.00018 2.04595 R9 2.66513 0.00102 0.00000 0.00114 0.00106 2.66618 R10 3.89905 -0.00116 0.00000 -0.01090 -0.01090 3.88815 R11 2.04598 0.00010 0.00000 0.00026 0.00026 2.04624 R12 3.90228 -0.00138 0.00000 -0.01011 -0.01013 3.89215 R13 2.64080 -0.00051 0.00000 -0.00180 -0.00180 2.63900 R14 2.64135 -0.00032 0.00000 -0.00089 -0.00089 2.64045 R15 2.63480 -0.00008 0.00000 -0.00012 -0.00012 2.63467 R16 2.04653 0.00034 0.00000 0.00148 0.00148 2.04801 R17 2.63741 0.00011 0.00000 0.00052 0.00052 2.63793 R18 2.05105 0.00000 0.00000 0.00006 0.00006 2.05112 R19 2.63812 0.00020 0.00000 0.00096 0.00095 2.63907 R20 2.05085 -0.00001 0.00000 0.00003 0.00003 2.05088 R21 2.63305 -0.00007 0.00000 -0.00015 -0.00015 2.63290 R22 2.05109 -0.00001 0.00000 0.00003 0.00003 2.05112 R23 2.04806 0.00014 0.00000 0.00074 0.00074 2.04881 R24 2.04343 0.00006 0.00000 0.00027 0.00027 2.04370 R25 2.68783 0.00091 0.00000 0.00130 0.00130 2.68913 R26 2.60556 -0.00052 0.00000 -0.00035 -0.00033 2.60523 R27 2.04678 0.00004 0.00000 0.00024 0.00024 2.04702 R28 2.59488 0.00048 0.00000 0.00157 0.00156 2.59644 R29 2.59576 0.00023 0.00000 0.00045 0.00048 2.59623 R30 2.68743 0.00112 0.00000 0.00154 0.00154 2.68897 R31 2.04646 0.00012 0.00000 0.00047 0.00047 2.04693 R32 2.04359 0.00001 0.00000 0.00017 0.00017 2.04376 A1 2.19033 -0.00048 0.00000 -0.00176 -0.00219 2.18814 A2 2.23122 0.00077 0.00000 0.00576 0.00533 2.23655 A3 1.85995 -0.00022 0.00000 -0.00143 -0.00155 1.85840 A4 1.93343 0.00078 0.00000 0.00469 0.00454 1.93796 A5 2.18044 -0.00099 0.00000 -0.00585 -0.00623 2.17421 A6 2.16911 0.00022 0.00000 0.00204 0.00165 2.17076 A7 2.18670 -0.00001 0.00000 -0.00055 -0.00054 2.18616 A8 1.85974 -0.00024 0.00000 -0.00012 -0.00019 1.85955 A9 2.23605 0.00027 0.00000 0.00101 0.00102 2.23708 A10 2.06785 -0.00000 0.00000 -0.00042 -0.00044 2.06741 A11 1.88048 -0.00017 0.00000 -0.00132 -0.00137 1.87911 A12 1.68474 0.00025 0.00000 -0.00590 -0.00580 1.67894 A13 2.19011 0.00003 0.00000 0.00456 0.00461 2.19472 A14 1.76988 0.00010 0.00000 -0.00100 -0.00097 1.76891 A15 1.75196 -0.00010 0.00000 0.00105 0.00092 1.75288 A16 1.88066 -0.00004 0.00000 0.00195 0.00195 1.88261 A17 2.06169 0.00020 0.00000 0.00513 0.00514 2.06683 A18 1.69183 -0.00011 0.00000 -0.01966 -0.01962 1.67221 A19 2.19262 -0.00020 0.00000 -0.00232 -0.00237 2.19025 A20 1.75094 0.00006 0.00000 0.00034 0.00024 1.75118 A21 1.77035 0.00010 0.00000 0.00840 0.00849 1.77884 A22 2.09625 -0.00069 0.00000 -0.00420 -0.00421 2.09204 A23 2.08167 0.00025 0.00000 0.00156 0.00155 2.08322 A24 2.10526 0.00043 0.00000 0.00265 0.00265 2.10791 A25 2.08241 -0.00006 0.00000 -0.00070 -0.00069 2.08171 A26 2.09170 -0.00005 0.00000 -0.00099 -0.00099 2.09071 A27 2.10906 0.00011 0.00000 0.00168 0.00168 2.11074 A28 2.10313 -0.00015 0.00000 -0.00097 -0.00097 2.10216 A29 2.08383 0.00005 0.00000 0.00045 0.00045 2.08428 A30 2.09621 0.00010 0.00000 0.00052 0.00052 2.09673 A31 2.08949 0.00005 0.00000 0.00094 0.00094 2.09043 A32 2.09697 -0.00004 0.00000 -0.00063 -0.00063 2.09634 A33 2.09672 -0.00001 0.00000 -0.00031 -0.00031 2.09642 A34 2.10058 -0.00009 0.00000 -0.00050 -0.00050 2.10008 A35 2.09706 0.00007 0.00000 0.00027 0.00027 2.09734 A36 2.08553 0.00002 0.00000 0.00023 0.00023 2.08576 A37 2.08543 -0.00019 0.00000 -0.00144 -0.00144 2.08399 A38 2.08992 0.00008 0.00000 0.00007 0.00007 2.08999 A39 2.10783 0.00011 0.00000 0.00137 0.00137 2.10920 A40 2.19053 -0.00001 0.00000 -0.00038 -0.00038 2.19015 A41 2.23488 -0.00003 0.00000 -0.00152 -0.00153 2.23335 A42 1.84563 0.00004 0.00000 0.00128 0.00128 1.84691 A43 1.70271 0.00016 0.00000 0.00645 0.00643 1.70914 A44 1.85946 0.00005 0.00000 -0.00054 -0.00048 1.85898 A45 1.61554 -0.00005 0.00000 -0.00667 -0.00674 1.60880 A46 2.24418 -0.00008 0.00000 -0.00222 -0.00223 2.24195 A47 1.88846 -0.00000 0.00000 -0.00052 -0.00051 1.88795 A48 2.00938 -0.00001 0.00000 0.00260 0.00261 2.01199 A49 1.80053 -0.00010 0.00000 0.00072 0.00070 1.80123 A50 1.61495 0.00001 0.00000 0.00240 0.00232 1.61727 A51 1.70223 0.00005 0.00000 -0.00454 -0.00457 1.69766 A52 1.85837 0.00010 0.00000 0.00424 0.00431 1.86268 A53 1.88775 -0.00006 0.00000 -0.00030 -0.00028 1.88747 A54 2.00977 0.00003 0.00000 -0.00181 -0.00182 2.00795 A55 2.24562 -0.00006 0.00000 0.00088 0.00089 2.24651 A56 1.84659 0.00010 0.00000 -0.00038 -0.00041 1.84618 A57 2.23443 -0.00008 0.00000 -0.00118 -0.00121 2.23321 A58 2.19019 -0.00002 0.00000 -0.00028 -0.00030 2.18989 D1 3.06217 -0.00041 0.00000 -0.02276 -0.02256 3.03961 D2 -0.05826 -0.00096 0.00000 -0.06732 -0.06711 -0.12537 D3 -0.13783 0.00072 0.00000 0.02201 0.02205 -0.11577 D4 3.02493 0.00017 0.00000 -0.02255 -0.02250 3.00243 D5 -3.11467 0.00052 0.00000 0.03826 0.03837 -3.07630 D6 -0.49932 0.00038 0.00000 0.04494 0.04505 -0.45426 D7 1.36722 0.00050 0.00000 0.04454 0.04473 1.41195 D8 0.08713 -0.00059 0.00000 -0.00755 -0.00754 0.07959 D9 2.70248 -0.00073 0.00000 -0.00087 -0.00086 2.70162 D10 -1.71417 -0.00061 0.00000 -0.00127 -0.00119 -1.71535 D11 -3.04588 -0.00004 0.00000 -0.01815 -0.01827 -3.06415 D12 0.13303 -0.00059 0.00000 -0.02729 -0.02735 0.10569 D13 0.07471 0.00048 0.00000 0.02595 0.02606 0.10077 D14 -3.02956 -0.00007 0.00000 0.01681 0.01699 -3.01257 D15 0.77523 0.00049 0.00000 0.04568 0.04566 0.82089 D16 -2.36768 0.00059 0.00000 0.05244 0.05242 -2.31526 D17 -2.34241 -0.00014 0.00000 -0.00476 -0.00474 -2.34715 D18 0.79787 -0.00003 0.00000 0.00201 0.00202 0.79989 D19 -2.69395 0.00049 0.00000 0.01613 0.01611 -2.67784 D20 -0.07410 0.00028 0.00000 0.02220 0.02217 -0.05192 D21 1.72573 0.00023 0.00000 0.02097 0.02084 1.74657 D22 0.48637 -0.00007 0.00000 0.00670 0.00673 0.49309 D23 3.10622 -0.00028 0.00000 0.01276 0.01279 3.11901 D24 -1.37714 -0.00034 0.00000 0.01154 0.01146 -1.36568 D25 -0.00790 0.00020 0.00000 -0.00893 -0.00893 -0.01683 D26 -2.57313 0.00019 0.00000 -0.01926 -0.01924 -2.59236 D27 1.75118 0.00010 0.00000 -0.02953 -0.02952 1.72166 D28 2.56563 -0.00005 0.00000 -0.00442 -0.00443 2.56121 D29 0.00041 -0.00006 0.00000 -0.01475 -0.01474 -0.01433 D30 -1.95848 -0.00016 0.00000 -0.02502 -0.02502 -1.98349 D31 -1.75966 0.00001 0.00000 -0.00262 -0.00267 -1.76233 D32 1.95830 0.00000 0.00000 -0.01296 -0.01298 1.94532 D33 -0.00058 -0.00009 0.00000 -0.02323 -0.02326 -0.02384 D34 3.11040 0.00025 0.00000 0.02745 0.02750 3.13790 D35 0.77027 0.00024 0.00000 0.02676 0.02678 0.79705 D36 -1.27484 0.00025 0.00000 0.02648 0.02650 -1.24835 D37 1.00126 0.00016 0.00000 0.02994 0.02994 1.03120 D38 -1.33887 0.00014 0.00000 0.02924 0.02922 -1.30964 D39 2.89921 0.00016 0.00000 0.02897 0.02894 2.92815 D40 -1.26270 0.00012 0.00000 0.02490 0.02489 -1.23781 D41 2.68035 0.00010 0.00000 0.02421 0.02417 2.70452 D42 0.63524 0.00012 0.00000 0.02393 0.02389 0.65913 D43 1.27797 -0.00006 0.00000 0.02100 0.02102 1.29899 D44 -3.10813 -0.00012 0.00000 0.02066 0.02067 -3.08745 D45 -0.76712 -0.00011 0.00000 0.02121 0.02124 -0.74588 D46 -0.63377 -0.00001 0.00000 0.02357 0.02353 -0.61024 D47 1.26331 -0.00007 0.00000 0.02323 0.02319 1.28650 D48 -2.67886 -0.00006 0.00000 0.02378 0.02375 -2.65511 D49 -2.90027 0.00014 0.00000 0.02257 0.02256 -2.87772 D50 -1.00319 0.00008 0.00000 0.02222 0.02221 -0.98098 D51 1.33782 0.00009 0.00000 0.02278 0.02278 1.36060 D52 -3.13737 0.00009 0.00000 0.00519 0.00519 -3.13218 D53 -0.00180 0.00002 0.00000 0.00436 0.00435 0.00255 D54 0.00555 -0.00002 0.00000 -0.00166 -0.00166 0.00389 D55 3.14112 -0.00008 0.00000 -0.00250 -0.00250 3.13862 D56 -3.13521 -0.00006 0.00000 -0.00378 -0.00379 -3.13900 D57 0.00160 -0.00009 0.00000 -0.00305 -0.00306 -0.00146 D58 0.00507 0.00004 0.00000 0.00301 0.00302 0.00808 D59 -3.14131 0.00002 0.00000 0.00375 0.00375 -3.13755 D60 -0.01049 -0.00002 0.00000 -0.00080 -0.00080 -0.01129 D61 3.13743 -0.00002 0.00000 -0.00116 -0.00116 3.13627 D62 3.13720 0.00004 0.00000 0.00006 0.00005 3.13725 D63 0.00193 0.00004 0.00000 -0.00030 -0.00030 0.00163 D64 0.00477 0.00004 0.00000 0.00189 0.00190 0.00667 D65 -3.13601 0.00002 0.00000 0.00085 0.00085 -3.13515 D66 3.13999 0.00004 0.00000 0.00226 0.00226 -3.14094 D67 -0.00079 0.00002 0.00000 0.00121 0.00121 0.00043 D68 0.00602 -0.00002 0.00000 -0.00052 -0.00052 0.00550 D69 3.14124 -0.00002 0.00000 -0.00080 -0.00080 3.14044 D70 -3.13639 0.00000 0.00000 0.00052 0.00052 -3.13587 D71 -0.00117 0.00001 0.00000 0.00024 0.00024 -0.00092 D72 -0.01088 -0.00002 0.00000 -0.00190 -0.00190 -0.01277 D73 3.13555 0.00000 0.00000 -0.00264 -0.00264 3.13291 D74 3.13705 -0.00002 0.00000 -0.00163 -0.00163 3.13542 D75 0.00029 0.00000 0.00000 -0.00237 -0.00237 -0.00208 D76 -1.64177 -0.00003 0.00000 0.00434 0.00428 -1.63750 D77 0.42195 0.00015 0.00000 0.00859 0.00859 0.43054 D78 2.97936 -0.00002 0.00000 0.00932 0.00934 2.98871 D79 1.34379 -0.00004 0.00000 0.00030 0.00020 1.34399 D80 -2.87567 0.00013 0.00000 0.00455 0.00451 -2.87115 D81 -0.31826 -0.00004 0.00000 0.00528 0.00527 -0.31299 D82 2.97985 0.00001 0.00000 -0.00909 -0.00913 2.97073 D83 -0.00151 0.00001 0.00000 0.00315 0.00314 0.00163 D84 -0.00041 0.00002 0.00000 -0.00506 -0.00507 -0.00547 D85 -2.98177 0.00003 0.00000 0.00718 0.00720 -2.97457 D86 -1.21844 -0.00011 0.00000 -0.00752 -0.00748 -1.22592 D87 0.50629 0.00003 0.00000 -0.00302 -0.00302 0.50327 D88 -3.13163 -0.00014 0.00000 -0.00404 -0.00403 -3.13566 D89 1.21759 0.00007 0.00000 -0.00448 -0.00455 1.21305 D90 -0.50635 0.00001 0.00000 -0.00047 -0.00047 -0.50683 D91 3.12935 0.00019 0.00000 0.00114 0.00110 3.13045 D92 -1.34238 0.00001 0.00000 0.00259 0.00268 -1.33969 D93 1.64424 0.00000 0.00000 -0.00936 -0.00930 1.63494 D94 0.31876 0.00002 0.00000 0.00355 0.00355 0.32231 D95 -2.97781 0.00002 0.00000 -0.00840 -0.00843 -2.98624 D96 2.87824 -0.00015 0.00000 0.00056 0.00059 2.87883 D97 -0.41833 -0.00015 0.00000 -0.01139 -0.01139 -0.42972 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.161593 0.001800 NO RMS Displacement 0.030129 0.001200 NO Predicted change in Energy=-1.821743D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044891 -0.045429 -0.012099 2 8 0 -0.039819 -0.058833 1.204218 3 7 0 1.098691 -0.037155 -0.831082 4 6 0 0.748327 -0.155753 -2.189569 5 8 0 1.535167 -0.253047 -3.111456 6 6 0 -0.739516 -0.096425 -2.250846 7 1 0 -1.241634 -0.584090 -3.076822 8 6 0 -1.219640 -0.014897 -0.926677 9 1 0 -2.159163 -0.420329 -0.572523 10 6 0 2.425535 0.102549 -0.356923 11 6 0 2.859197 -0.658824 0.730488 12 6 0 4.164736 -0.503168 1.194338 13 6 0 5.034528 0.393502 0.571387 14 6 0 4.591461 1.145472 -0.518818 15 6 0 3.284722 1.009526 -0.982662 16 1 0 2.929458 1.594892 -1.823247 17 1 0 5.262017 1.845340 -1.007336 18 1 0 6.051511 0.505993 0.933213 19 1 0 4.502750 -1.090105 2.042486 20 1 0 2.178478 -1.355560 1.205583 21 6 0 -2.277788 1.975620 -2.888257 22 1 0 -2.870088 1.835750 -3.782247 23 6 0 -0.860028 1.879098 -2.813140 24 1 0 -0.132463 2.019210 -3.603342 25 8 0 -0.466387 2.311385 -1.569761 26 6 0 -1.547905 2.012885 -0.776836 27 6 0 -2.717924 2.066054 -1.584910 28 1 0 -3.734951 2.012061 -1.221035 29 1 0 -1.434678 2.270516 0.269160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216402 0.000000 3 N 1.406620 2.332192 0.000000 4 C 2.320073 3.485449 1.407944 0.000000 5 O 3.485068 4.598188 2.331785 1.215919 0.000000 6 C 2.344587 3.525401 2.323413 1.490285 2.437081 7 H 3.333898 4.477450 3.289317 2.220504 2.796680 8 C 1.489100 2.436108 2.320408 2.342569 3.524051 9 H 2.219183 2.789106 3.290485 3.337415 4.485782 10 C 2.498761 2.922529 1.415930 2.497667 2.916616 11 C 3.059643 2.998117 2.434000 3.638075 4.083900 12 C 4.402951 4.227980 3.704069 4.821138 5.051440 13 C 5.131629 5.133623 4.200381 5.127970 5.121219 14 C 4.813602 5.086055 3.700750 4.387969 4.244827 15 C 3.625085 4.120243 2.428425 3.041020 3.030973 16 H 3.849372 4.551588 2.645690 2.820689 2.649228 17 H 5.720907 6.051967 4.572541 5.076952 4.766545 18 H 6.193852 6.123461 5.285658 6.189786 6.110062 19 H 5.098402 4.732985 4.577523 5.734021 6.005858 20 H 2.853517 2.569503 2.655586 3.874522 4.501800 21 C 4.164463 5.088797 4.436648 3.766735 4.422149 22 H 5.072927 6.038601 5.288511 4.426695 4.921311 23 C 3.494865 4.535139 3.381887 2.667633 3.220558 24 H 4.143360 5.238271 3.664669 2.739528 2.861136 25 O 2.856316 3.673534 2.917320 2.818947 3.599910 26 C 2.660926 3.238967 3.348145 3.459984 4.482213 27 C 3.751960 4.412100 4.422476 4.161362 5.079110 28 H 4.394466 4.881030 5.264545 5.073190 6.039747 29 H 2.715551 2.871555 3.599143 4.086274 5.159158 6 7 8 9 10 6 C 0.000000 7 H 1.082671 0.000000 8 C 1.410883 2.224317 0.000000 9 H 2.221954 2.672113 1.082822 0.000000 10 C 3.693790 4.617083 3.691303 4.619453 0.000000 11 C 4.706950 5.596250 4.449466 5.190247 1.396501 12 C 6.007197 6.890442 5.807635 6.566610 2.407929 13 C 6.445511 7.324980 6.444037 7.329396 2.784467 14 C 5.741214 6.599982 5.939840 6.930046 2.409384 15 C 4.361870 5.235745 4.619724 5.643455 1.397268 16 H 4.062606 4.870054 4.539854 5.614223 2.152007 17 H 6.429243 7.244472 6.743802 7.771501 3.392048 18 H 7.524573 8.393965 7.523308 8.398839 3.869745 19 H 6.848463 7.711116 6.535882 7.188043 3.390341 20 H 4.695424 5.534557 4.229789 4.780319 2.151405 21 C 2.658185 2.767903 2.988249 3.334257 5.660150 22 H 3.258501 3.000851 3.781951 3.987184 6.540677 23 C 2.057521 2.506481 2.697273 3.463449 4.470353 24 H 2.583345 2.878308 3.533282 4.386881 4.555895 25 O 2.517147 3.354999 2.528346 3.364853 3.835772 26 C 2.697293 3.482530 2.059638 2.517123 4.428762 27 C 3.005642 3.380606 2.647354 2.742124 5.640787 28 H 3.805109 4.049762 3.243762 2.969881 6.507266 29 H 3.526484 4.402457 2.588315 2.911006 4.471387 11 12 13 14 15 11 C 0.000000 12 C 1.394209 0.000000 13 C 2.421729 1.395930 0.000000 14 C 2.795888 2.415576 1.396537 0.000000 15 C 2.428857 2.793205 2.419995 1.393269 0.000000 16 H 3.406719 3.877317 3.407188 2.160038 1.084182 17 H 3.881290 3.401012 2.156838 1.085408 2.146832 18 H 3.404228 2.155577 1.085278 2.156172 3.402829 19 H 2.146767 1.085405 2.155924 3.400875 3.878603 20 H 1.083759 2.161463 3.408584 3.879588 3.406732 21 C 6.813533 8.019856 8.242706 7.313683 5.958704 22 H 7.707943 8.928924 9.138772 8.173197 6.811902 23 C 5.729833 6.854438 6.957572 5.959937 4.613649 24 H 5.907959 6.917084 6.838793 5.709042 4.423187 25 O 5.017250 6.083523 6.206679 5.295815 4.013769 26 C 5.369600 6.546015 6.911478 6.205706 4.939977 27 C 6.624976 7.854688 8.218732 7.443865 6.124599 28 H 7.377320 8.635129 9.095948 8.400786 7.094907 29 H 5.218354 6.316859 6.742785 6.180694 5.042806 16 17 18 19 20 16 H 0.000000 17 H 2.483800 0.000000 18 H 4.304764 2.486541 0.000000 19 H 4.962695 4.300551 2.485292 0.000000 20 H 4.294525 4.964975 4.305805 2.484575 0.000000 21 C 5.328660 7.771969 9.281200 8.926735 6.907575 22 H 6.126208 8.592517 10.178347 9.841081 7.781447 23 C 3.926941 6.382907 7.980599 7.820016 5.987125 24 H 3.567092 5.989148 7.817398 7.939044 6.313104 25 O 3.479854 5.774784 7.211610 7.022164 5.305123 26 C 4.616977 6.815881 7.933859 7.361219 5.400216 27 C 5.672012 8.003859 9.256227 8.675107 6.593106 28 H 6.704553 9.001049 10.133305 9.387956 7.224817 29 H 4.886749 6.830515 7.719944 7.049220 5.203865 21 22 23 24 25 21 C 0.000000 22 H 1.081480 0.000000 23 C 1.423026 2.231902 0.000000 24 H 2.261783 2.749591 1.083236 0.000000 25 O 2.265468 3.301379 1.373978 2.081424 0.000000 26 C 2.234328 3.288167 2.153511 3.161116 1.373868 27 C 1.378627 2.214607 2.235012 3.280376 2.264914 28 H 2.214561 2.709037 3.289021 4.318953 3.300714 29 H 3.281323 4.320106 3.159747 4.093310 2.078674 26 27 28 29 26 C 0.000000 27 C 1.422939 0.000000 28 H 2.231699 1.081510 0.000000 29 H 1.083190 2.264089 2.752950 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.332263 1.377917 0.387568 2 8 0 0.109644 2.438066 -0.012975 3 7 0 0.412825 0.196839 0.556325 4 6 0 -0.365254 -0.809787 1.159321 5 8 0 0.041586 -1.905819 1.493468 6 6 0 -1.752180 -0.273164 1.256395 7 1 0 -2.398507 -0.652404 2.037813 8 6 0 -1.733182 1.052317 0.773354 9 1 0 -2.373281 1.855602 1.116152 10 6 0 1.758017 0.030072 0.147050 11 6 0 2.704519 1.010328 0.452740 12 6 0 4.023230 0.838859 0.033910 13 6 0 4.398146 -0.305852 -0.671566 14 6 0 3.444123 -1.282105 -0.966670 15 6 0 2.120079 -1.115595 -0.566194 16 1 0 1.370894 -1.864300 -0.797738 17 1 0 3.728360 -2.174173 -1.515791 18 1 0 5.427455 -0.436565 -0.989789 19 1 0 4.759776 1.601610 0.265887 20 1 0 2.405577 1.893990 1.004383 21 6 0 -3.824211 -0.774279 -0.331533 22 1 0 -4.651702 -1.272188 0.155237 23 6 0 -2.488028 -1.260004 -0.392260 24 1 0 -2.139163 -2.282968 -0.319868 25 8 0 -1.779289 -0.457984 -1.253811 26 6 0 -2.414766 0.755427 -1.147429 27 6 0 -3.778224 0.514320 -0.819394 28 1 0 -4.560985 1.260411 -0.802152 29 1 0 -1.993767 1.548280 -1.753600 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0151623 0.3011189 0.2763023 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1299.0283328543 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.55D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999985 0.004975 0.001069 0.001844 Ang= 0.62 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.733811176 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.14727922D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20133382824 words. Actual scratch disk usage= 15938415784 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1383831514D+00 E2= -0.3913354514D+00 alpha-beta T2 = 0.6875129257D+00 E2= -0.2080991132D+01 beta-beta T2 = 0.1383831514D+00 E2= -0.3913354514D+00 ANorm= 0.1401527463D+01 E2 = -0.2863662035D+01 EUMP2 = -0.81859747321066D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.78D-03 Max=1.05D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.04D-04 Max=2.15D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.76D-04 Max=9.96D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.74D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.78D-05 Max=2.82D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.02D-05 Max=1.85D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.20D-05 Max=3.19D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.18D-06 Max=9.57D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.63D-06 Max=5.22D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.67D-07 Max=2.56D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.76D-07 Max=4.96D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.16D-08 Max=2.35D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.57D-08 Max=5.25D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.70D-09 Max=1.67D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.27D-09 Max=8.06D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.03D-09 Max=2.80D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.28D-10 Max=1.53D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.84D-10 Max=6.03D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.89D-11 Max=2.32D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.47D-11 Max=7.30D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001017 -0.002871523 0.000255806 2 8 -0.000184382 0.001217940 -0.000388455 3 7 -0.000134090 -0.001519542 -0.000542884 4 6 0.000396230 0.000308207 0.000089291 5 8 -0.000174030 -0.000309117 0.000281491 6 6 0.000361393 0.002415762 -0.001537249 7 1 -0.000034287 -0.000654906 0.000392702 8 6 -0.000334329 0.001907534 0.001525732 9 1 0.000248730 -0.000340792 0.000077942 10 6 0.000217652 0.000921042 0.000008842 11 6 0.000089984 -0.000382811 -0.000065201 12 6 0.000101617 0.000034470 0.000047345 13 6 -0.000102096 0.000016479 -0.000030948 14 6 0.000089431 -0.000022450 0.000083200 15 6 -0.000043766 0.000080653 0.000170558 16 1 0.000046581 -0.000116768 -0.000016356 17 1 0.000014380 -0.000009107 0.000048935 18 1 -0.000000290 -0.000000496 -0.000022299 19 1 0.000041844 0.000022176 -0.000037717 20 1 0.000116905 0.000156622 -0.000076301 21 6 -0.000803245 0.000779436 0.000450953 22 1 0.000034760 0.000227601 -0.000031362 23 6 -0.000160928 -0.002456567 0.000496399 24 1 -0.000012256 0.000218997 0.000125448 25 8 0.000274087 0.001789796 0.000261638 26 6 0.000701078 -0.001513293 -0.000223760 27 6 -0.000435962 -0.000315286 -0.001285301 28 1 0.000011753 0.000134082 0.000008608 29 1 -0.000327779 0.000281859 -0.000067058 ------------------------------------------------------------------- Cartesian Forces: Max 0.002871523 RMS 0.000724394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912215 RMS 0.000262874 Search for a saddle point. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01558 0.00308 0.01124 0.01400 0.01584 Eigenvalues --- 0.01921 0.02041 0.02170 0.02179 0.02192 Eigenvalues --- 0.02205 0.02209 0.02215 0.02218 0.02221 Eigenvalues --- 0.02222 0.02359 0.03040 0.03561 0.03778 Eigenvalues --- 0.04042 0.04223 0.04383 0.04668 0.04969 Eigenvalues --- 0.06623 0.07068 0.07223 0.07977 0.08569 Eigenvalues --- 0.08630 0.10468 0.13200 0.13550 0.14972 Eigenvalues --- 0.15600 0.15824 0.15988 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.16438 0.21956 0.22000 Eigenvalues --- 0.22004 0.23555 0.24971 0.24992 0.25002 Eigenvalues --- 0.25102 0.31418 0.31539 0.34825 0.34846 Eigenvalues --- 0.35590 0.35592 0.35598 0.35896 0.35951 Eigenvalues --- 0.36095 0.36106 0.36129 0.36142 0.36147 Eigenvalues --- 0.36189 0.36519 0.41356 0.41736 0.42696 Eigenvalues --- 0.42735 0.42748 0.43171 0.45465 0.46798 Eigenvalues --- 0.46988 0.47222 0.47468 0.49403 1.00069 Eigenvalues --- 1.00571 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D28 1 0.54374 0.48783 0.20625 -0.19980 0.15269 D94 D26 D97 D81 D22 1 -0.13977 -0.12722 0.12354 0.12294 -0.11900 RFO step: Lambda0=1.163748655D-04 Lambda=-1.48822140D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01896955 RMS(Int)= 0.00010705 Iteration 2 RMS(Cart)= 0.00024463 RMS(Int)= 0.00003290 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29867 -0.00040 0.00000 -0.00059 -0.00059 2.29807 R2 2.65813 0.00051 0.00000 0.00095 0.00100 2.65912 R3 2.81399 0.00001 0.00000 -0.00057 -0.00057 2.81342 R4 2.66063 -0.00025 0.00000 -0.00141 -0.00138 2.65925 R5 2.67572 0.00064 0.00000 0.00075 0.00075 2.67647 R6 2.29775 -0.00030 0.00000 -0.00036 -0.00036 2.29739 R7 2.81623 0.00025 0.00000 0.00040 0.00037 2.81661 R8 2.04595 0.00001 0.00000 -0.00001 -0.00001 2.04594 R9 2.66618 0.00083 0.00000 -0.00543 -0.00547 2.66072 R10 3.88815 -0.00064 0.00000 0.03769 0.03770 3.92585 R11 2.04624 -0.00006 0.00000 -0.00027 -0.00027 2.04597 R12 3.89215 -0.00017 0.00000 0.04774 0.04773 3.93988 R13 2.63900 0.00017 0.00000 -0.00010 -0.00010 2.63891 R14 2.64045 -0.00001 0.00000 -0.00037 -0.00037 2.64009 R15 2.63467 0.00009 0.00000 0.00025 0.00025 2.63492 R16 2.04801 -0.00021 0.00000 -0.00010 -0.00010 2.04791 R17 2.63793 -0.00012 0.00000 -0.00007 -0.00007 2.63785 R18 2.05112 -0.00003 0.00000 -0.00005 -0.00005 2.05107 R19 2.63907 -0.00015 0.00000 -0.00010 -0.00010 2.63897 R20 2.05088 -0.00001 0.00000 0.00001 0.00001 2.05088 R21 2.63290 0.00008 0.00000 0.00026 0.00026 2.63315 R22 2.05112 -0.00002 0.00000 -0.00001 -0.00001 2.05111 R23 2.04881 -0.00007 0.00000 0.00013 0.00013 2.04894 R24 2.04370 -0.00002 0.00000 -0.00008 -0.00008 2.04362 R25 2.68913 0.00057 0.00000 -0.00469 -0.00469 2.68444 R26 2.60523 -0.00088 0.00000 0.00143 0.00143 2.60666 R27 2.04702 -0.00007 0.00000 -0.00051 -0.00051 2.04651 R28 2.59644 0.00025 0.00000 -0.00161 -0.00162 2.59482 R29 2.59623 -0.00002 0.00000 -0.00306 -0.00307 2.59317 R30 2.68897 0.00083 0.00000 -0.00391 -0.00391 2.68506 R31 2.04693 -0.00003 0.00000 -0.00039 -0.00039 2.04654 R32 2.04376 -0.00001 0.00000 -0.00011 -0.00011 2.04365 A1 2.18814 0.00017 0.00000 -0.00064 -0.00073 2.18740 A2 2.23655 -0.00029 0.00000 0.00067 0.00058 2.23713 A3 1.85840 0.00011 0.00000 -0.00027 -0.00023 1.85817 A4 1.93796 -0.00000 0.00000 -0.00029 -0.00040 1.93757 A5 2.17421 0.00012 0.00000 -0.00164 -0.00191 2.17229 A6 2.17076 -0.00012 0.00000 0.00112 0.00084 2.17160 A7 2.18616 -0.00011 0.00000 -0.00039 -0.00042 2.18574 A8 1.85955 0.00015 0.00000 -0.00013 -0.00008 1.85947 A9 2.23708 -0.00003 0.00000 0.00066 0.00063 2.23770 A10 2.06741 -0.00009 0.00000 0.00127 0.00127 2.06869 A11 1.87911 -0.00009 0.00000 0.00090 0.00089 1.88000 A12 1.67894 0.00064 0.00000 -0.00059 -0.00059 1.67835 A13 2.19472 -0.00009 0.00000 0.00021 0.00021 2.19493 A14 1.76891 -0.00008 0.00000 -0.00443 -0.00443 1.76448 A15 1.75288 -0.00002 0.00000 0.00120 0.00121 1.75408 A16 1.88261 -0.00018 0.00000 0.00083 0.00082 1.88343 A17 2.06683 -0.00016 0.00000 0.00204 0.00203 2.06886 A18 1.67221 0.00091 0.00000 0.00253 0.00253 1.67474 A19 2.19025 0.00011 0.00000 0.00282 0.00278 2.19303 A20 1.75118 -0.00030 0.00000 -0.00353 -0.00352 1.74766 A21 1.77884 -0.00012 0.00000 -0.00811 -0.00811 1.77073 A22 2.09204 0.00011 0.00000 -0.00151 -0.00151 2.09053 A23 2.08322 0.00008 0.00000 0.00159 0.00159 2.08481 A24 2.10791 -0.00019 0.00000 -0.00008 -0.00008 2.10783 A25 2.08171 0.00006 0.00000 0.00037 0.00037 2.08209 A26 2.09071 -0.00004 0.00000 -0.00088 -0.00088 2.08983 A27 2.11074 -0.00003 0.00000 0.00050 0.00050 2.11124 A28 2.10216 -0.00000 0.00000 -0.00053 -0.00053 2.10163 A29 2.08428 0.00005 0.00000 0.00064 0.00064 2.08492 A30 2.09673 -0.00005 0.00000 -0.00012 -0.00012 2.09661 A31 2.09043 0.00002 0.00000 0.00031 0.00031 2.09074 A32 2.09634 0.00001 0.00000 -0.00004 -0.00004 2.09629 A33 2.09642 -0.00002 0.00000 -0.00027 -0.00027 2.09615 A34 2.10008 0.00003 0.00000 -0.00007 -0.00007 2.10000 A35 2.09734 -0.00006 0.00000 -0.00025 -0.00025 2.09709 A36 2.08576 0.00003 0.00000 0.00032 0.00032 2.08608 A37 2.08399 0.00008 0.00000 -0.00001 -0.00001 2.08398 A38 2.08999 -0.00005 0.00000 -0.00009 -0.00009 2.08990 A39 2.10920 -0.00003 0.00000 0.00009 0.00009 2.10929 A40 2.19015 -0.00002 0.00000 -0.00056 -0.00055 2.18960 A41 2.23335 0.00002 0.00000 0.00083 0.00084 2.23419 A42 1.84691 -0.00001 0.00000 -0.00024 -0.00025 1.84666 A43 1.70914 0.00029 0.00000 -0.00100 -0.00100 1.70814 A44 1.85898 -0.00002 0.00000 -0.00339 -0.00339 1.85559 A45 1.60880 0.00038 0.00000 -0.00379 -0.00378 1.60502 A46 2.24195 -0.00021 0.00000 0.00297 0.00297 2.24492 A47 1.88795 0.00006 0.00000 0.00177 0.00176 1.88971 A48 2.01199 -0.00017 0.00000 -0.00032 -0.00033 2.01166 A49 1.80123 -0.00043 0.00000 0.00290 0.00287 1.80410 A50 1.61727 0.00037 0.00000 -0.00518 -0.00518 1.61209 A51 1.69766 0.00013 0.00000 -0.00542 -0.00542 1.69224 A52 1.86268 0.00004 0.00000 -0.00233 -0.00232 1.86036 A53 1.88747 0.00004 0.00000 0.00231 0.00227 1.88974 A54 2.00795 -0.00012 0.00000 0.00204 0.00201 2.00996 A55 2.24651 -0.00019 0.00000 0.00277 0.00274 2.24925 A56 1.84618 0.00001 0.00000 0.00101 0.00098 1.84716 A57 2.23321 0.00001 0.00000 0.00071 0.00071 2.23393 A58 2.18989 0.00001 0.00000 -0.00046 -0.00046 2.18942 D1 3.03961 0.00044 0.00000 0.02525 0.02523 3.06484 D2 -0.12537 0.00017 0.00000 -0.01210 -0.01208 -0.13745 D3 -0.11577 -0.00012 0.00000 0.00811 0.00811 -0.10766 D4 3.00243 -0.00039 0.00000 -0.02924 -0.02920 2.97323 D5 -3.07630 -0.00043 0.00000 -0.02172 -0.02172 -3.09801 D6 -0.45426 -0.00077 0.00000 -0.01157 -0.01158 -0.46584 D7 1.41195 -0.00040 0.00000 -0.01900 -0.01900 1.39295 D8 0.07959 0.00015 0.00000 -0.00394 -0.00393 0.07566 D9 2.70162 -0.00019 0.00000 0.00621 0.00620 2.70783 D10 -1.71535 0.00017 0.00000 -0.00122 -0.00122 -1.71657 D11 -3.06415 0.00025 0.00000 -0.00376 -0.00376 -3.06792 D12 0.10569 0.00002 0.00000 -0.00892 -0.00892 0.09677 D13 0.10077 0.00052 0.00000 0.03355 0.03358 0.13435 D14 -3.01257 0.00029 0.00000 0.02839 0.02842 -2.98415 D15 0.82089 0.00037 0.00000 0.03720 0.03719 0.85808 D16 -2.31526 0.00032 0.00000 0.03715 0.03714 -2.27812 D17 -2.34715 0.00007 0.00000 -0.00507 -0.00506 -2.35221 D18 0.79989 0.00001 0.00000 -0.00512 -0.00512 0.79477 D19 -2.67784 0.00052 0.00000 0.00213 0.00213 -2.67571 D20 -0.05192 0.00007 0.00000 0.00608 0.00608 -0.04584 D21 1.74657 0.00026 0.00000 0.00732 0.00732 1.75389 D22 0.49309 0.00028 0.00000 -0.00321 -0.00321 0.48989 D23 3.11901 -0.00017 0.00000 0.00074 0.00075 3.11976 D24 -1.36568 0.00002 0.00000 0.00198 0.00199 -1.36369 D25 -0.01683 -0.00014 0.00000 -0.00135 -0.00135 -0.01818 D26 -2.59236 0.00034 0.00000 -0.01204 -0.01205 -2.60442 D27 1.72166 0.00069 0.00000 0.00031 0.00031 1.72197 D28 2.56121 -0.00063 0.00000 0.00340 0.00340 2.56460 D29 -0.01433 -0.00015 0.00000 -0.00730 -0.00731 -0.02164 D30 -1.98349 0.00020 0.00000 0.00505 0.00505 -1.97844 D31 -1.76233 -0.00080 0.00000 -0.00135 -0.00136 -1.76369 D32 1.94532 -0.00032 0.00000 -0.01205 -0.01206 1.93326 D33 -0.02384 0.00003 0.00000 0.00030 0.00030 -0.02354 D34 3.13790 -0.00013 0.00000 -0.00190 -0.00189 3.13601 D35 0.79705 -0.00004 0.00000 -0.00313 -0.00312 0.79393 D36 -1.24835 0.00002 0.00000 -0.00079 -0.00079 -1.24914 D37 1.03120 -0.00021 0.00000 -0.00197 -0.00197 1.02924 D38 -1.30964 -0.00012 0.00000 -0.00320 -0.00320 -1.31284 D39 2.92815 -0.00006 0.00000 -0.00087 -0.00087 2.92727 D40 -1.23781 -0.00007 0.00000 -0.00089 -0.00089 -1.23870 D41 2.70452 0.00002 0.00000 -0.00212 -0.00213 2.70240 D42 0.65913 0.00007 0.00000 0.00021 0.00020 0.65933 D43 1.29899 -0.00024 0.00000 0.00002 0.00002 1.29901 D44 -3.08745 -0.00013 0.00000 0.00108 0.00107 -3.08638 D45 -0.74588 -0.00026 0.00000 0.00021 0.00021 -0.74567 D46 -0.61024 -0.00021 0.00000 -0.00080 -0.00079 -0.61103 D47 1.28650 -0.00011 0.00000 0.00026 0.00026 1.28676 D48 -2.65511 -0.00023 0.00000 -0.00061 -0.00060 -2.65571 D49 -2.87772 -0.00016 0.00000 0.00096 0.00095 -2.87677 D50 -0.98098 -0.00005 0.00000 0.00202 0.00200 -0.97898 D51 1.36060 -0.00018 0.00000 0.00115 0.00114 1.36174 D52 -3.13218 -0.00001 0.00000 0.00202 0.00202 -3.13017 D53 0.00255 -0.00004 0.00000 0.00082 0.00082 0.00337 D54 0.00389 0.00004 0.00000 0.00207 0.00207 0.00596 D55 3.13862 0.00002 0.00000 0.00088 0.00088 3.13950 D56 -3.13900 0.00000 0.00000 -0.00147 -0.00147 -3.14047 D57 -0.00146 -0.00002 0.00000 -0.00232 -0.00232 -0.00377 D58 0.00808 -0.00005 0.00000 -0.00152 -0.00152 0.00657 D59 -3.13755 -0.00008 0.00000 -0.00237 -0.00237 -3.13992 D60 -0.01129 -0.00001 0.00000 -0.00136 -0.00136 -0.01265 D61 3.13627 -0.00000 0.00000 -0.00056 -0.00056 3.13571 D62 3.13725 0.00001 0.00000 -0.00014 -0.00014 3.13711 D63 0.00163 0.00002 0.00000 0.00066 0.00066 0.00228 D64 0.00667 -0.00002 0.00000 0.00010 0.00010 0.00677 D65 -3.13515 0.00001 0.00000 0.00086 0.00086 -3.13430 D66 -3.14094 -0.00002 0.00000 -0.00070 -0.00070 3.14155 D67 0.00043 0.00000 0.00000 0.00005 0.00005 0.00048 D68 0.00550 0.00001 0.00000 0.00046 0.00046 0.00595 D69 3.14044 0.00002 0.00000 0.00040 0.00040 3.14084 D70 -3.13587 -0.00001 0.00000 -0.00029 -0.00029 -3.13616 D71 -0.00092 -0.00000 0.00000 -0.00035 -0.00035 -0.00127 D72 -0.01277 0.00002 0.00000 0.00024 0.00024 -0.01253 D73 3.13291 0.00005 0.00000 0.00110 0.00110 3.13401 D74 3.13542 0.00001 0.00000 0.00030 0.00030 3.13572 D75 -0.00208 0.00004 0.00000 0.00115 0.00115 -0.00092 D76 -1.63750 0.00004 0.00000 -0.00199 -0.00198 -1.63948 D77 0.43054 0.00017 0.00000 -0.00599 -0.00599 0.42454 D78 2.98871 -0.00048 0.00000 0.00210 0.00210 2.99081 D79 1.34399 -0.00003 0.00000 -0.00169 -0.00169 1.34231 D80 -2.87115 0.00010 0.00000 -0.00569 -0.00570 -2.87685 D81 -0.31299 -0.00055 0.00000 0.00240 0.00240 -0.31059 D82 2.97073 0.00014 0.00000 0.00652 0.00652 2.97725 D83 0.00163 -0.00004 0.00000 -0.00115 -0.00115 0.00048 D84 -0.00547 0.00022 0.00000 0.00639 0.00639 0.00092 D85 -2.97457 0.00003 0.00000 -0.00129 -0.00128 -2.97585 D86 -1.22592 0.00013 0.00000 -0.00776 -0.00775 -1.23367 D87 0.50327 0.00058 0.00000 -0.00994 -0.00994 0.49333 D88 -3.13566 -0.00001 0.00000 -0.00193 -0.00193 -3.13759 D89 1.21305 -0.00014 0.00000 0.00692 0.00691 1.21996 D90 -0.50683 -0.00041 0.00000 0.01418 0.01419 -0.49264 D91 3.13045 0.00007 0.00000 0.00208 0.00208 3.13252 D92 -1.33969 -0.00023 0.00000 -0.00608 -0.00607 -1.34576 D93 1.63494 -0.00005 0.00000 0.00149 0.00150 1.63643 D94 0.32231 0.00022 0.00000 -0.01308 -0.01308 0.30923 D95 -2.98624 0.00039 0.00000 -0.00550 -0.00552 -2.99176 D96 2.87883 -0.00031 0.00000 0.00091 0.00092 2.87976 D97 -0.42972 -0.00013 0.00000 0.00848 0.00849 -0.42123 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.071461 0.001800 NO RMS Displacement 0.019062 0.001200 NO Predicted change in Energy=-1.622093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047656 -0.067018 -0.009580 2 8 0 -0.041100 -0.059594 1.206467 3 7 0 1.095950 -0.074970 -0.829436 4 6 0 0.742674 -0.183102 -2.187285 5 8 0 1.527373 -0.286616 -3.110068 6 6 0 -0.744941 -0.111473 -2.245697 7 1 0 -1.253674 -0.591766 -3.071937 8 6 0 -1.221982 -0.025477 -0.923777 9 1 0 -2.168388 -0.412677 -0.567989 10 6 0 2.421702 0.084526 -0.357294 11 6 0 2.869718 -0.678604 0.722976 12 6 0 4.172419 -0.503573 1.188299 13 6 0 5.025673 0.413419 0.572186 14 6 0 4.569100 1.166020 -0.511926 15 6 0 3.264570 1.010878 -0.976373 16 1 0 2.898917 1.595744 -1.812931 17 1 0 5.227323 1.881218 -0.994966 18 1 0 6.040845 0.540778 0.934180 19 1 0 4.521601 -1.091387 2.031264 20 1 0 2.201105 -1.390956 1.191947 21 6 0 -2.264474 1.989971 -2.891359 22 1 0 -2.857406 1.854639 -3.785575 23 6 0 -0.849917 1.883242 -2.816641 24 1 0 -0.119604 2.012700 -3.605756 25 8 0 -0.451114 2.308954 -1.573588 26 6 0 -1.535448 2.030695 -0.779956 27 6 0 -2.703607 2.083601 -1.587099 28 1 0 -3.720625 2.038231 -1.222191 29 1 0 -1.419332 2.288831 0.265384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216087 0.000000 3 N 1.407147 2.331957 0.000000 4 C 2.319591 3.485271 1.407214 0.000000 5 O 3.484533 4.598274 2.330708 1.215728 0.000000 6 C 2.342734 3.523566 2.322931 1.490484 2.437463 7 H 3.332847 4.478648 3.288863 2.221491 2.797998 8 C 1.488799 2.435895 2.320379 2.341191 3.522359 9 H 2.220090 2.792618 3.292157 3.339028 4.487393 10 C 2.498320 2.920876 1.416325 2.497925 2.918105 11 C 3.069487 3.014930 2.433231 3.638607 4.080168 12 C 4.408461 4.236885 3.704000 4.822905 5.051663 13 C 5.129127 5.128182 4.200690 5.129776 5.127100 14 C 4.804912 5.070400 3.701843 4.389590 4.255890 15 C 3.614885 4.103433 2.429726 3.041687 3.042039 16 H 3.833946 4.527760 2.647496 2.820251 2.665891 17 H 5.708942 6.030700 4.574092 5.078890 4.781506 18 H 6.191119 6.117569 5.285970 6.191782 6.116532 19 H 5.108081 4.750066 4.577313 5.735977 6.003862 20 H 2.872875 2.607724 2.653145 3.873648 4.492307 21 C 4.177335 5.092768 4.450613 3.776361 4.428181 22 H 5.083856 6.042876 5.300110 4.434805 4.926212 23 C 3.510944 4.540286 3.401467 2.683694 3.232010 24 H 4.154862 5.240043 3.680202 2.752658 2.871426 25 O 2.873002 3.675165 2.937731 2.830565 3.607238 26 C 2.684661 3.247809 3.370538 3.474380 4.492240 27 C 3.764013 4.414321 4.435100 4.168335 5.083163 28 H 4.403770 4.882433 5.274397 5.078067 6.042390 29 H 2.739913 2.881017 3.621164 4.098818 5.168140 6 7 8 9 10 6 C 0.000000 7 H 1.082665 0.000000 8 C 1.407990 2.221774 0.000000 9 H 2.220726 2.671802 1.082678 0.000000 10 C 3.692169 4.618988 3.689097 4.621745 0.000000 11 C 4.711732 5.604576 4.458742 5.207669 1.396449 12 C 6.010532 6.899266 5.812830 6.580170 2.408262 13 C 6.443288 7.329409 6.439233 7.330549 2.784379 14 C 5.733846 6.599104 5.926712 6.920200 2.409327 15 C 4.352819 5.232054 4.604992 5.631191 1.397073 16 H 4.047169 4.859456 4.516720 5.591172 2.151834 17 H 6.418963 7.241049 6.725629 7.755050 3.392084 18 H 7.522230 8.398908 7.518066 8.399827 3.869660 19 H 6.854859 7.723088 6.546539 7.209210 3.390805 20 H 4.704643 5.545711 4.249511 4.811120 2.150781 21 C 2.672438 2.778434 3.003365 3.343650 5.657954 22 H 3.270983 3.011002 3.794646 3.996039 6.538761 23 C 2.077471 2.520687 2.713776 3.473621 4.470711 24 H 2.598637 2.890384 3.544349 4.394086 4.552866 25 O 2.529136 3.362042 2.542845 3.371577 3.831517 26 C 2.713334 3.494263 2.084896 2.532906 4.430040 27 C 3.014709 3.385947 2.661469 2.748899 5.637154 28 H 3.810969 4.052689 3.254406 2.973948 6.503321 29 H 3.538614 4.411688 2.609420 2.924678 4.472162 11 12 13 14 15 11 C 0.000000 12 C 1.394342 0.000000 13 C 2.421444 1.395891 0.000000 14 C 2.795625 2.415711 1.396483 0.000000 15 C 2.428589 2.793484 2.420015 1.393405 0.000000 16 H 3.406513 3.877668 3.407310 2.160275 1.084250 17 H 3.881020 3.400984 2.156632 1.085400 2.147146 18 H 3.404049 2.155519 1.085281 2.155965 3.402780 19 H 2.147259 1.085378 2.155792 3.400876 3.878856 20 H 1.083708 2.161837 3.408527 3.879267 3.406079 21 C 6.822363 8.018413 8.223618 7.282742 5.932632 22 H 7.716496 8.928550 9.121959 8.145181 6.788383 23 C 5.738261 6.852758 6.940252 5.932274 4.590927 24 H 5.909068 6.909127 6.818121 5.680897 4.401129 25 O 5.022712 6.075803 6.180016 5.256993 3.980952 26 C 5.385592 6.547998 6.891457 6.171305 4.911087 27 C 6.635373 7.853408 8.197181 7.408793 6.094494 28 H 7.389011 8.635471 9.075105 8.365690 7.064618 29 H 5.235553 6.317988 6.719330 6.142169 5.011394 16 17 18 19 20 16 H 0.000000 17 H 2.484358 0.000000 18 H 4.304798 2.486001 0.000000 19 H 4.963024 4.300290 2.485088 0.000000 20 H 4.293787 4.964646 4.306001 2.485738 0.000000 21 C 5.289521 7.728852 9.258144 8.931841 6.931483 22 H 6.090452 8.552838 10.157814 9.847051 7.803727 23 C 3.891510 6.344396 7.959490 7.823286 6.008152 24 H 3.535469 5.951734 7.792863 7.934237 6.323647 25 O 3.433462 5.723846 7.180591 7.020340 5.326517 26 C 4.573818 6.767839 7.909383 7.371444 5.436721 27 C 5.628257 7.955578 9.230525 8.681977 6.622072 28 H 6.660563 8.952209 10.108343 9.397540 7.256326 29 H 4.842214 6.777363 7.691374 7.059666 5.244704 21 22 23 24 25 21 C 0.000000 22 H 1.081437 0.000000 23 C 1.420543 2.229274 0.000000 24 H 2.260829 2.748250 1.082968 0.000000 25 O 2.264187 3.299928 1.373119 2.080233 0.000000 26 C 2.234090 3.288208 2.154014 3.160708 1.372246 27 C 1.379383 2.215711 2.233401 3.279798 2.263778 28 H 2.215587 2.711050 3.287439 4.318493 3.299465 29 H 3.281555 4.320515 3.160318 4.092831 2.078381 26 27 28 29 26 C 0.000000 27 C 1.420871 0.000000 28 H 2.229490 1.081454 0.000000 29 H 1.082984 2.263443 2.751659 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326759 1.389977 0.391710 2 8 0 0.114054 2.438963 -0.037453 3 7 0 0.418916 0.212434 0.585162 4 6 0 -0.365732 -0.788541 1.187348 5 8 0 0.037882 -1.880844 1.536584 6 6 0 -1.752750 -0.248973 1.268519 7 1 0 -2.407049 -0.619795 2.047330 8 6 0 -1.729999 1.067919 0.770809 9 1 0 -2.377558 1.874589 1.090407 10 6 0 1.757386 0.032190 0.158563 11 6 0 2.717273 1.001143 0.458258 12 6 0 4.029001 0.820040 0.021495 13 6 0 4.383714 -0.324428 -0.694664 14 6 0 3.416962 -1.290209 -0.982457 15 6 0 2.099577 -1.113243 -0.564417 16 1 0 1.340579 -1.854186 -0.789195 17 1 0 3.686122 -2.182018 -1.539523 18 1 0 5.407656 -0.463533 -1.026366 19 1 0 4.775984 1.574133 0.248220 20 1 0 2.433014 1.884217 1.018437 21 6 0 -3.819517 -0.781577 -0.339814 22 1 0 -4.649430 -1.274703 0.147605 23 6 0 -2.485364 -1.267064 -0.387577 24 1 0 -2.133647 -2.287368 -0.297616 25 8 0 -1.769428 -0.474431 -1.250493 26 6 0 -2.408665 0.737332 -1.172620 27 6 0 -3.770346 0.502286 -0.841787 28 1 0 -4.552832 1.248775 -0.838559 29 1 0 -1.984005 1.522235 -1.786172 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0061639 0.3011693 0.2774466 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.1939621575 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.46D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.43D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999986 0.005255 -0.000239 0.000919 Ang= 0.61 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.733261302 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15168693D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20130396423 words. Actual scratch disk usage= 15936622343 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386050274D+00 E2= -0.3914869099D+00 alpha-beta T2 = 0.6882436974D+00 E2= -0.2081257466D+01 beta-beta T2 = 0.1386050274D+00 E2= -0.3914869099D+00 ANorm= 0.1401946416D+01 E2 = -0.2864231286D+01 EUMP2 = -0.81859749258799D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.78D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.01D-04 Max=2.04D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.71D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.71D-05 Max=2.89D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.49D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.22D-06 Max=9.46D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.45D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.50D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=5.08D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.12D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.61D-08 Max=5.68D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.93D-09 Max=1.68D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.36D-09 Max=8.73D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.07D-09 Max=2.89D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.47D-10 Max=1.97D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.87D-10 Max=6.06D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.33D-11 Max=2.69D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.75D-11 Max=8.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086480 0.000686371 -0.000009969 2 8 0.000002053 -0.000049681 0.000046432 3 7 -0.000063719 -0.000944989 -0.000235249 4 6 -0.000043565 0.000124691 0.000155428 5 8 0.000066332 -0.000033054 -0.000145029 6 6 0.000132900 0.000702967 -0.000623437 7 1 -0.000119104 -0.000118350 0.000149116 8 6 0.000064994 -0.000078648 0.000480531 9 1 0.000038384 -0.000129685 -0.000022019 10 6 0.000112596 0.000202570 0.000084361 11 6 0.000105920 -0.000037533 -0.000033273 12 6 -0.000013867 -0.000020160 -0.000006709 13 6 -0.000054627 -0.000005404 -0.000025251 14 6 -0.000013101 -0.000008280 0.000023268 15 6 0.000000448 0.000068240 0.000077542 16 1 0.000031751 -0.000052680 -0.000005836 17 1 -0.000001729 -0.000006959 0.000018842 18 1 -0.000009715 0.000005588 -0.000002787 19 1 0.000013924 0.000008933 -0.000020145 20 1 0.000003610 0.000047223 -0.000006239 21 6 -0.000275658 -0.000277477 -0.000007158 22 1 -0.000000450 0.000102746 0.000013061 23 6 0.000089205 -0.000199446 -0.000257903 24 1 0.000090735 0.000021606 0.000033575 25 8 0.000272589 -0.000133062 0.000388474 26 6 -0.000083154 0.000185527 0.000018498 27 6 -0.000117429 -0.000192343 -0.000110130 28 1 0.000005073 0.000162383 0.000008926 29 1 -0.000147915 -0.000031096 0.000013081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944989 RMS 0.000200498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325505 RMS 0.000073722 Search for a saddle point. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01820 0.00455 0.00753 0.01370 0.01507 Eigenvalues --- 0.01922 0.02034 0.02162 0.02180 0.02185 Eigenvalues --- 0.02202 0.02209 0.02215 0.02217 0.02220 Eigenvalues --- 0.02222 0.02306 0.03131 0.03615 0.03649 Eigenvalues --- 0.03755 0.04144 0.04330 0.04715 0.04976 Eigenvalues --- 0.06625 0.07072 0.07119 0.07870 0.08552 Eigenvalues --- 0.08586 0.10472 0.13113 0.13551 0.14944 Eigenvalues --- 0.15605 0.15821 0.15988 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.16446 0.21955 0.22000 Eigenvalues --- 0.22006 0.23561 0.24950 0.24976 0.24996 Eigenvalues --- 0.25080 0.31296 0.31522 0.34782 0.34851 Eigenvalues --- 0.35590 0.35592 0.35597 0.35897 0.35951 Eigenvalues --- 0.36095 0.36107 0.36130 0.36142 0.36147 Eigenvalues --- 0.36191 0.36489 0.41332 0.41738 0.42583 Eigenvalues --- 0.42731 0.42736 0.42762 0.45474 0.46798 Eigenvalues --- 0.46982 0.47222 0.47474 0.49409 1.00017 Eigenvalues --- 1.00570 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D28 1 0.54487 0.49526 0.20678 -0.20338 0.16167 D26 D94 D6 D81 D97 1 -0.14722 -0.13741 0.13049 0.12791 0.12409 RFO step: Lambda0=1.094446493D-06 Lambda=-2.94217784D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00655986 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000701 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29807 0.00005 0.00000 -0.00005 -0.00005 2.29802 R2 2.65912 0.00019 0.00000 0.00034 0.00035 2.65947 R3 2.81342 -0.00004 0.00000 0.00006 0.00005 2.81347 R4 2.65925 -0.00000 0.00000 -0.00044 -0.00042 2.65883 R5 2.67647 0.00022 0.00000 0.00046 0.00046 2.67692 R6 2.29739 0.00016 0.00000 0.00013 0.00013 2.29752 R7 2.81661 0.00002 0.00000 -0.00008 -0.00008 2.81653 R8 2.04594 -0.00001 0.00000 0.00003 0.00003 2.04597 R9 2.66072 0.00033 0.00000 -0.00002 -0.00004 2.66068 R10 3.92585 -0.00031 0.00000 -0.00374 -0.00374 3.92211 R11 2.04597 0.00001 0.00000 0.00003 0.00003 2.04600 R12 3.93988 -0.00004 0.00000 0.00109 0.00109 3.94097 R13 2.63891 0.00000 0.00000 -0.00013 -0.00013 2.63877 R14 2.64009 -0.00001 0.00000 -0.00018 -0.00018 2.63991 R15 2.63492 -0.00005 0.00000 -0.00007 -0.00007 2.63486 R16 2.04791 -0.00004 0.00000 0.00001 0.00001 2.04792 R17 2.63785 -0.00005 0.00000 -0.00009 -0.00009 2.63776 R18 2.05107 -0.00002 0.00000 -0.00004 -0.00004 2.05102 R19 2.63897 -0.00006 0.00000 -0.00010 -0.00010 2.63887 R20 2.05088 -0.00001 0.00000 -0.00002 -0.00002 2.05087 R21 2.63315 -0.00003 0.00000 -0.00003 -0.00003 2.63312 R22 2.05111 -0.00001 0.00000 -0.00003 -0.00003 2.05108 R23 2.04894 -0.00003 0.00000 0.00000 0.00000 2.04894 R24 2.04362 -0.00002 0.00000 -0.00005 -0.00005 2.04357 R25 2.68444 0.00027 0.00000 -0.00015 -0.00015 2.68429 R26 2.60666 0.00001 0.00000 0.00034 0.00035 2.60700 R27 2.04651 0.00004 0.00000 0.00010 0.00010 2.04661 R28 2.59482 0.00028 0.00000 0.00055 0.00055 2.59537 R29 2.59317 0.00010 0.00000 -0.00039 -0.00039 2.59278 R30 2.68506 0.00015 0.00000 -0.00059 -0.00059 2.68446 R31 2.04654 -0.00001 0.00000 -0.00005 -0.00005 2.04649 R32 2.04365 -0.00001 0.00000 -0.00002 -0.00002 2.04363 A1 2.18740 0.00001 0.00000 -0.00055 -0.00055 2.18686 A2 2.23713 0.00001 0.00000 0.00037 0.00038 2.23751 A3 1.85817 -0.00002 0.00000 0.00030 0.00029 1.85846 A4 1.93757 0.00006 0.00000 0.00046 0.00042 1.93799 A5 2.17229 -0.00011 0.00000 -0.00169 -0.00174 2.17055 A6 2.17160 0.00005 0.00000 0.00027 0.00022 2.17182 A7 2.18574 0.00005 0.00000 -0.00004 -0.00004 2.18570 A8 1.85947 0.00001 0.00000 0.00010 0.00010 1.85958 A9 2.23770 -0.00005 0.00000 -0.00003 -0.00003 2.23768 A10 2.06869 0.00001 0.00000 -0.00001 -0.00001 2.06868 A11 1.88000 -0.00002 0.00000 0.00030 0.00029 1.88029 A12 1.67835 0.00009 0.00000 -0.00027 -0.00027 1.67808 A13 2.19493 -0.00006 0.00000 -0.00135 -0.00135 2.19358 A14 1.76448 0.00002 0.00000 0.00162 0.00162 1.76610 A15 1.75408 0.00003 0.00000 0.00048 0.00047 1.75456 A16 1.88343 -0.00001 0.00000 0.00002 0.00000 1.88343 A17 2.06886 0.00004 0.00000 0.00068 0.00068 2.06954 A18 1.67474 0.00006 0.00000 -0.00066 -0.00065 1.67409 A19 2.19303 -0.00003 0.00000 0.00019 0.00019 2.19322 A20 1.74766 -0.00003 0.00000 -0.00011 -0.00011 1.74754 A21 1.77073 -0.00001 0.00000 -0.00081 -0.00081 1.76993 A22 2.09053 0.00002 0.00000 -0.00051 -0.00051 2.09002 A23 2.08481 0.00003 0.00000 0.00049 0.00049 2.08530 A24 2.10783 -0.00005 0.00000 0.00002 0.00002 2.10785 A25 2.08209 0.00003 0.00000 0.00018 0.00018 2.08227 A26 2.08983 -0.00003 0.00000 -0.00048 -0.00048 2.08935 A27 2.11124 -0.00000 0.00000 0.00030 0.00030 2.11154 A28 2.10163 -0.00002 0.00000 -0.00030 -0.00030 2.10133 A29 2.08492 0.00003 0.00000 0.00038 0.00038 2.08530 A30 2.09661 -0.00001 0.00000 -0.00008 -0.00008 2.09653 A31 2.09074 0.00002 0.00000 0.00022 0.00022 2.09096 A32 2.09629 -0.00000 0.00000 -0.00006 -0.00006 2.09624 A33 2.09615 -0.00001 0.00000 -0.00016 -0.00016 2.09599 A34 2.10000 0.00001 0.00000 -0.00006 -0.00006 2.09994 A35 2.09709 -0.00002 0.00000 -0.00014 -0.00014 2.09695 A36 2.08608 0.00001 0.00000 0.00020 0.00020 2.08627 A37 2.08398 0.00001 0.00000 -0.00006 -0.00006 2.08392 A38 2.08990 0.00000 0.00000 -0.00001 -0.00001 2.08989 A39 2.10929 -0.00001 0.00000 0.00007 0.00007 2.10936 A40 2.18960 0.00001 0.00000 0.00012 0.00012 2.18972 A41 2.23419 -0.00002 0.00000 0.00008 0.00008 2.23427 A42 1.84666 0.00002 0.00000 0.00005 0.00004 1.84671 A43 1.70814 0.00001 0.00000 -0.00233 -0.00233 1.70581 A44 1.85559 -0.00003 0.00000 0.00027 0.00028 1.85586 A45 1.60502 -0.00002 0.00000 0.00086 0.00085 1.60587 A46 2.24492 0.00004 0.00000 0.00103 0.00103 2.24595 A47 1.88971 -0.00003 0.00000 0.00034 0.00034 1.89004 A48 2.01166 0.00001 0.00000 -0.00063 -0.00063 2.01102 A49 1.80410 -0.00004 0.00000 0.00020 0.00019 1.80430 A50 1.61209 -0.00008 0.00000 -0.00287 -0.00287 1.60922 A51 1.69224 0.00002 0.00000 0.00179 0.00179 1.69403 A52 1.86036 0.00003 0.00000 -0.00001 -0.00000 1.86036 A53 1.88974 0.00007 0.00000 0.00045 0.00045 1.89019 A54 2.00996 -0.00001 0.00000 0.00070 0.00070 2.01067 A55 2.24925 -0.00005 0.00000 -0.00076 -0.00076 2.24849 A56 1.84716 0.00003 0.00000 0.00007 0.00007 1.84723 A57 2.23393 -0.00000 0.00000 0.00009 0.00009 2.23402 A58 2.18942 -0.00001 0.00000 -0.00018 -0.00018 2.18924 D1 3.06484 0.00001 0.00000 0.00673 0.00673 3.07157 D2 -0.13745 -0.00012 0.00000 -0.01023 -0.01022 -0.14768 D3 -0.10766 0.00017 0.00000 0.01092 0.01092 -0.09674 D4 2.97323 0.00004 0.00000 -0.00604 -0.00603 2.96720 D5 -3.09801 -0.00001 0.00000 -0.00642 -0.00642 -3.10443 D6 -0.46584 -0.00002 0.00000 -0.00492 -0.00492 -0.47076 D7 1.39295 0.00001 0.00000 -0.00608 -0.00607 1.38688 D8 0.07566 -0.00017 0.00000 -0.01075 -0.01075 0.06490 D9 2.70783 -0.00019 0.00000 -0.00925 -0.00925 2.69858 D10 -1.71657 -0.00015 0.00000 -0.01041 -0.01040 -1.72697 D11 -3.06792 -0.00005 0.00000 -0.00540 -0.00541 -3.07332 D12 0.09677 -0.00011 0.00000 -0.00695 -0.00695 0.08982 D13 0.13435 0.00009 0.00000 0.01163 0.01164 0.14599 D14 -2.98415 0.00003 0.00000 0.01008 0.01010 -2.97406 D15 0.85808 0.00013 0.00000 0.01801 0.01801 0.87609 D16 -2.27812 0.00013 0.00000 0.01859 0.01859 -2.25953 D17 -2.35221 -0.00002 0.00000 -0.00119 -0.00119 -2.35340 D18 0.79477 -0.00002 0.00000 -0.00061 -0.00061 0.79416 D19 -2.67571 0.00014 0.00000 0.00209 0.00210 -2.67362 D20 -0.04584 0.00000 0.00000 -0.00011 -0.00011 -0.04595 D21 1.75389 0.00006 0.00000 0.00037 0.00036 1.75425 D22 0.48989 0.00007 0.00000 0.00048 0.00049 0.49038 D23 3.11976 -0.00006 0.00000 -0.00172 -0.00172 3.11805 D24 -1.36369 -0.00001 0.00000 -0.00125 -0.00125 -1.36494 D25 -0.01818 0.00010 0.00000 0.00661 0.00661 -0.01157 D26 -2.60442 0.00009 0.00000 0.00479 0.00479 -2.59962 D27 1.72197 0.00015 0.00000 0.00587 0.00587 1.72784 D28 2.56460 -0.00002 0.00000 0.00476 0.00476 2.56936 D29 -0.02164 -0.00003 0.00000 0.00295 0.00295 -0.01869 D30 -1.97844 0.00002 0.00000 0.00402 0.00402 -1.97442 D31 -1.76369 0.00000 0.00000 0.00666 0.00665 -1.75703 D32 1.93326 -0.00001 0.00000 0.00484 0.00484 1.93810 D33 -0.02354 0.00005 0.00000 0.00591 0.00592 -0.01763 D34 3.13601 -0.00001 0.00000 -0.00662 -0.00661 3.12939 D35 0.79393 -0.00004 0.00000 -0.00666 -0.00666 0.78727 D36 -1.24914 -0.00004 0.00000 -0.00634 -0.00633 -1.25547 D37 1.02924 -0.00005 0.00000 -0.00692 -0.00692 1.02232 D38 -1.31284 -0.00009 0.00000 -0.00696 -0.00696 -1.31981 D39 2.92727 -0.00008 0.00000 -0.00664 -0.00664 2.92064 D40 -1.23870 -0.00001 0.00000 -0.00629 -0.00629 -1.24500 D41 2.70240 -0.00004 0.00000 -0.00633 -0.00634 2.69606 D42 0.65933 -0.00004 0.00000 -0.00601 -0.00601 0.65332 D43 1.29901 -0.00012 0.00000 -0.00664 -0.00665 1.29237 D44 -3.08638 -0.00006 0.00000 -0.00644 -0.00646 -3.09283 D45 -0.74567 -0.00009 0.00000 -0.00636 -0.00637 -0.75204 D46 -0.61103 -0.00012 0.00000 -0.00649 -0.00648 -0.61751 D47 1.28676 -0.00006 0.00000 -0.00629 -0.00629 1.28047 D48 -2.65571 -0.00009 0.00000 -0.00621 -0.00621 -2.66192 D49 -2.87677 -0.00006 0.00000 -0.00632 -0.00632 -2.88309 D50 -0.97898 -0.00000 0.00000 -0.00613 -0.00613 -0.98510 D51 1.36174 -0.00003 0.00000 -0.00605 -0.00604 1.35569 D52 -3.13017 -0.00000 0.00000 0.00062 0.00062 -3.12955 D53 0.00337 -0.00001 0.00000 0.00085 0.00085 0.00422 D54 0.00596 -0.00000 0.00000 0.00003 0.00003 0.00600 D55 3.13950 -0.00001 0.00000 0.00026 0.00026 3.13976 D56 -3.14047 -0.00001 0.00000 -0.00095 -0.00095 -3.14142 D57 -0.00377 -0.00002 0.00000 -0.00108 -0.00108 -0.00485 D58 0.00657 -0.00001 0.00000 -0.00036 -0.00036 0.00621 D59 -3.13992 -0.00002 0.00000 -0.00049 -0.00049 -3.14041 D60 -0.01265 0.00001 0.00000 0.00035 0.00035 -0.01230 D61 3.13571 0.00000 0.00000 0.00013 0.00013 3.13584 D62 3.13711 0.00002 0.00000 0.00012 0.00012 3.13723 D63 0.00228 0.00001 0.00000 -0.00010 -0.00010 0.00219 D64 0.00677 -0.00001 0.00000 -0.00039 -0.00039 0.00638 D65 -3.13430 -0.00001 0.00000 -0.00027 -0.00027 -3.13456 D66 3.14155 -0.00000 0.00000 -0.00017 -0.00017 3.14138 D67 0.00048 -0.00000 0.00000 -0.00004 -0.00004 0.00044 D68 0.00595 -0.00000 0.00000 0.00006 0.00006 0.00601 D69 3.14084 0.00000 0.00000 0.00023 0.00023 3.14107 D70 -3.13616 -0.00000 0.00000 -0.00007 -0.00007 -3.13623 D71 -0.00127 0.00000 0.00000 0.00010 0.00010 -0.00117 D72 -0.01253 0.00001 0.00000 0.00032 0.00032 -0.01222 D73 3.13401 0.00003 0.00000 0.00045 0.00045 3.13446 D74 3.13572 0.00000 0.00000 0.00015 0.00015 3.13587 D75 -0.00092 0.00002 0.00000 0.00028 0.00028 -0.00064 D76 -1.63948 -0.00003 0.00000 0.00126 0.00126 -1.63822 D77 0.42454 -0.00004 0.00000 -0.00004 -0.00004 0.42450 D78 2.99081 -0.00001 0.00000 0.00109 0.00109 2.99190 D79 1.34231 0.00004 0.00000 0.00281 0.00280 1.34511 D80 -2.87685 0.00003 0.00000 0.00151 0.00150 -2.87535 D81 -0.31059 0.00006 0.00000 0.00264 0.00264 -0.30795 D82 2.97725 0.00007 0.00000 -0.00013 -0.00013 2.97712 D83 0.00048 0.00001 0.00000 0.00003 0.00003 0.00052 D84 0.00092 -0.00000 0.00000 -0.00173 -0.00173 -0.00081 D85 -2.97585 -0.00006 0.00000 -0.00157 -0.00157 -2.97742 D86 -1.23367 -0.00010 0.00000 -0.00023 -0.00023 -1.23390 D87 0.49333 -0.00010 0.00000 -0.00237 -0.00237 0.49096 D88 -3.13759 -0.00006 0.00000 -0.00085 -0.00085 -3.13844 D89 1.21996 0.00007 0.00000 0.00215 0.00215 1.22211 D90 -0.49264 0.00007 0.00000 0.00120 0.00120 -0.49145 D91 3.13252 0.00006 0.00000 0.00082 0.00081 3.13334 D92 -1.34576 0.00005 0.00000 0.00282 0.00282 -1.34294 D93 1.63643 0.00011 0.00000 0.00269 0.00270 1.63913 D94 0.30923 -0.00002 0.00000 0.00044 0.00044 0.30967 D95 -2.99176 0.00004 0.00000 0.00032 0.00032 -2.99144 D96 2.87976 0.00002 0.00000 0.00151 0.00151 2.88127 D97 -0.42123 0.00008 0.00000 0.00139 0.00139 -0.41984 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.022493 0.001800 NO RMS Displacement 0.006573 0.001200 NO Predicted change in Energy=-1.420468D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047789 -0.063624 -0.008118 2 8 0 -0.039259 -0.048844 1.207824 3 7 0 1.095026 -0.085262 -0.829145 4 6 0 0.739883 -0.190144 -2.186529 5 8 0 1.523145 -0.297890 -3.110138 6 6 0 -0.747387 -0.111358 -2.243453 7 1 0 -1.259309 -0.589981 -3.068714 8 6 0 -1.223154 -0.024715 -0.921138 9 1 0 -2.169293 -0.411475 -0.564108 10 6 0 2.420948 0.079112 -0.358431 11 6 0 2.873370 -0.685025 0.719197 12 6 0 4.175507 -0.505380 1.184228 13 6 0 5.023664 0.417755 0.570363 14 6 0 4.562871 1.171371 -0.511187 15 6 0 3.258887 1.011180 -0.975404 16 1 0 2.889948 1.596426 -1.810253 17 1 0 5.217478 1.891102 -0.992367 18 1 0 6.038422 0.549072 0.932079 19 1 0 4.528326 -1.093990 2.025091 20 1 0 2.208182 -1.401935 1.186099 21 6 0 -2.256720 1.990596 -2.893643 22 1 0 -2.845650 1.855705 -3.790532 23 6 0 -0.842726 1.882405 -2.812212 24 1 0 -0.107701 2.010670 -3.597211 25 8 0 -0.448969 2.306664 -1.566735 26 6 0 -1.538050 2.031923 -0.778757 27 6 0 -2.701876 2.087049 -1.591438 28 1 0 -3.720693 2.044815 -1.231240 29 1 0 -1.427374 2.290015 0.267155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216061 0.000000 3 N 1.407331 2.331774 0.000000 4 C 2.319894 3.485493 1.406990 0.000000 5 O 3.485002 4.598687 2.330542 1.215797 0.000000 6 C 2.342742 3.523729 2.322808 1.490443 2.437469 7 H 3.333478 4.479969 3.288359 2.221460 2.798050 8 C 1.488826 2.436117 2.320795 2.341388 3.522571 9 H 2.220564 2.794332 3.291267 3.338344 4.486566 10 C 2.497550 2.919271 1.416566 2.498084 2.918916 11 C 3.073808 3.021073 2.433019 3.638670 4.078822 12 C 4.410563 4.239485 3.703988 4.823369 5.051698 13 C 5.126987 5.124183 4.200695 5.130378 5.129509 14 C 4.799633 5.061968 3.702184 4.390413 4.260657 15 C 3.609009 4.094862 2.430199 3.042266 3.046891 16 H 3.825409 4.516187 2.648092 2.820672 2.673253 17 H 5.701994 6.019760 4.574633 5.080007 4.787978 18 H 6.188807 6.113243 5.285967 6.192469 6.119198 19 H 5.112379 4.756373 4.577307 5.736461 6.002954 20 H 2.882124 2.623417 2.652160 3.872850 4.488412 21 C 4.174380 5.089055 4.450342 3.772965 4.423960 22 H 5.081192 6.040422 5.297745 4.428811 4.918057 23 C 3.504554 4.531663 3.399876 2.681713 3.231067 24 H 4.145825 5.228253 3.674462 2.748090 2.868161 25 O 2.865047 3.662575 2.940964 2.834001 3.613174 26 C 2.684414 3.243835 3.379068 3.479710 4.498253 27 C 3.765166 4.414458 4.440327 4.169586 5.083817 28 H 4.408147 4.887268 5.281104 5.079798 6.042877 29 H 2.742015 2.877843 3.634050 4.107159 5.177734 6 7 8 9 10 6 C 0.000000 7 H 1.082681 0.000000 8 C 1.407970 2.221017 0.000000 9 H 2.220830 2.670765 1.082697 0.000000 10 C 3.691604 4.619265 3.688753 4.620962 0.000000 11 C 4.713414 5.606811 4.461862 5.210581 1.396378 12 C 6.011584 6.901586 5.814563 6.581944 2.408299 13 C 6.442248 7.330358 6.437631 7.328934 2.784146 14 C 5.731054 6.598566 5.922564 6.915941 2.409191 15 C 4.349514 5.230654 4.600512 5.626566 1.396978 16 H 4.041583 4.855968 4.509571 5.583947 2.151741 17 H 6.415192 7.239873 6.719909 7.749172 3.392015 18 H 7.521129 8.400039 7.516258 8.398084 3.869418 19 H 6.857054 7.726421 6.550048 7.213035 3.390927 20 H 4.707739 5.548531 4.255731 4.817315 2.150428 21 C 2.668153 2.772157 3.003418 3.347286 5.653464 22 H 3.265807 3.003145 3.794984 4.000922 6.532432 23 C 2.075492 2.520323 2.712563 3.475002 4.463684 24 H 2.597087 2.892904 3.542371 4.395072 4.540339 25 O 2.528602 3.362014 2.539978 3.369429 3.828631 26 C 2.713694 3.492274 2.085472 2.532733 4.434389 27 C 3.012996 3.380804 2.663733 2.753484 5.638745 28 H 3.809751 4.046834 3.258346 2.980816 6.507345 29 H 3.540074 4.410288 2.609927 2.922241 4.482079 11 12 13 14 15 11 C 0.000000 12 C 1.394305 0.000000 13 C 2.421165 1.395843 0.000000 14 C 2.795437 2.415776 1.396430 0.000000 15 C 2.428458 2.793592 2.419915 1.393389 0.000000 16 H 3.406378 3.877778 3.407248 2.160304 1.084251 17 H 3.880815 3.400940 2.156488 1.085384 2.147239 18 H 3.403802 2.155435 1.085273 2.155812 3.402625 19 H 2.147438 1.085355 2.155683 3.400847 3.878942 20 H 1.083712 2.161985 3.408422 3.879078 3.405760 21 C 6.821245 8.014516 8.214448 7.270079 5.921217 22 H 7.713635 8.922982 9.111049 8.130720 6.775215 23 C 5.733403 6.845123 6.928314 5.917834 4.577785 24 H 5.897875 6.894819 6.799776 5.660584 4.382552 25 O 5.021317 6.071340 6.171295 5.246105 3.971920 26 C 5.393171 6.552553 6.890700 6.167121 4.908277 27 C 6.641295 7.856425 8.194138 7.401484 6.088324 28 H 7.398506 8.642219 9.075068 8.360551 7.060339 29 H 5.248962 6.328312 6.724075 6.143307 5.014022 16 17 18 19 20 16 H 0.000000 17 H 2.484587 0.000000 18 H 4.304675 2.485656 0.000000 19 H 4.963112 4.300088 2.484898 0.000000 20 H 4.293378 4.964441 4.306006 2.486323 0.000000 21 C 5.274210 7.712872 9.247893 8.930032 6.934617 22 H 6.073370 8.534930 10.145792 9.843663 7.805146 23 C 3.875378 6.327557 7.946552 7.817073 6.006781 24 H 3.514359 5.929338 7.773388 7.920981 6.315793 25 O 3.422296 5.710624 7.170735 7.017060 5.328438 26 C 4.567363 6.760371 7.907511 7.377927 5.448513 27 C 5.617570 7.944398 9.226393 8.687584 6.632978 28 H 6.651081 8.942684 10.107300 9.407555 7.271531 29 H 4.841070 6.774924 7.694876 7.071930 5.262340 21 22 23 24 25 21 C 0.000000 22 H 1.081408 0.000000 23 C 1.420464 2.229244 0.000000 24 H 2.261347 2.749137 1.083021 0.000000 25 O 2.264630 3.300412 1.373409 2.080122 0.000000 26 C 2.234041 3.288109 2.154245 3.160701 1.372038 27 C 1.379567 2.215898 2.233520 3.280046 2.263721 28 H 2.215794 2.711354 3.287636 4.318876 3.299287 29 H 3.281480 4.320296 3.160769 4.093030 2.078631 26 27 28 29 26 C 0.000000 27 C 1.420557 0.000000 28 H 2.229089 1.081441 0.000000 29 H 1.082956 2.262724 2.750385 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.327243 1.388813 0.391049 2 8 0 0.113546 2.435912 -0.042649 3 7 0 0.420378 0.213988 0.594592 4 6 0 -0.366269 -0.788266 1.191495 5 8 0 0.036822 -1.880353 1.542245 6 6 0 -1.753992 -0.249830 1.267220 7 1 0 -2.410933 -0.620935 2.043692 8 6 0 -1.730299 1.067937 0.771935 9 1 0 -2.377198 1.874624 1.092886 10 6 0 1.757303 0.032186 0.163039 11 6 0 2.720513 0.996616 0.466310 12 6 0 4.030491 0.815339 0.024517 13 6 0 4.379872 -0.325015 -0.700677 14 6 0 3.409939 -1.286451 -0.992032 15 6 0 2.094353 -1.109189 -0.568541 16 1 0 1.332864 -1.846880 -0.795582 17 1 0 3.675362 -2.175037 -1.555968 18 1 0 5.402381 -0.464432 -1.036617 19 1 0 4.780234 1.565806 0.254036 20 1 0 2.439750 1.876362 1.033453 21 6 0 -3.813722 -0.786770 -0.341583 22 1 0 -4.640881 -1.285231 0.145028 23 6 0 -2.477347 -1.265612 -0.391880 24 1 0 -2.119545 -2.284147 -0.305289 25 8 0 -1.765117 -0.466216 -1.252082 26 6 0 -2.411483 0.741372 -1.171910 27 6 0 -3.771585 0.498235 -0.841775 28 1 0 -4.558106 1.240448 -0.837588 29 1 0 -1.991777 1.530560 -1.783320 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0054330 0.3012936 0.2778673 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.3611940104 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.33D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000594 -0.000064 0.000010 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 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. SCF Done: E(RHF) = -815.733284361 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15223943D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20133382824 words. Actual scratch disk usage= 15938415784 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1385990443D+00 E2= -0.3914851701D+00 alpha-beta T2 = 0.6882183578D+00 E2= -0.2081255236D+01 beta-beta T2 = 0.1385990443D+00 E2= -0.3914851701D+00 ANorm= 0.1401933110D+01 E2 = -0.2864225576D+01 EUMP2 = -0.81859750993756D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.78D-03 Max=1.10D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.01D-04 Max=2.03D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.71D-04 Max=1.06D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.71D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.93D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.22D-06 Max=9.59D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.50D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=5.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.12D-08 Max=2.38D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.61D-08 Max=5.54D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.91D-09 Max=1.70D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.34D-09 Max=8.81D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.05D-09 Max=2.99D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.36D-10 Max=1.87D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.83D-10 Max=6.38D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.10D-11 Max=2.78D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.64D-11 Max=8.10D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078384 -0.000089269 0.000045682 2 8 0.000026556 0.000078027 0.000005211 3 7 -0.000060494 -0.000312150 -0.000113046 4 6 0.000022107 -0.000160186 0.000118192 5 8 0.000048601 0.000063086 -0.000092231 6 6 0.000156116 0.000415050 -0.000547247 7 1 -0.000044382 -0.000129042 0.000111542 8 6 -0.000058877 0.000153398 0.000533355 9 1 0.000049447 -0.000098040 -0.000020399 10 6 0.000103511 0.000106299 0.000045537 11 6 0.000015907 -0.000003296 -0.000078971 12 6 -0.000027957 -0.000014719 0.000018054 13 6 0.000000719 -0.000005423 -0.000014162 14 6 -0.000000821 0.000004529 -0.000014853 15 6 0.000005121 0.000043846 0.000060089 16 1 0.000020216 -0.000024645 -0.000018204 17 1 -0.000004532 0.000004386 0.000006530 18 1 -0.000002110 0.000001691 0.000001842 19 1 -0.000001642 -0.000002780 -0.000008148 20 1 -0.000027887 0.000016913 0.000027192 21 6 -0.000338382 0.000139650 0.000115510 22 1 0.000004932 0.000121845 -0.000013995 23 6 0.000176213 -0.000324437 0.000040638 24 1 -0.000018357 -0.000005732 0.000000347 25 8 0.000323577 0.000253971 -0.000062586 26 6 -0.000099202 0.000043560 0.000154099 27 6 -0.000140996 -0.000346223 -0.000303455 28 1 -0.000007335 0.000119243 -0.000014545 29 1 -0.000041668 -0.000049550 0.000018020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547247 RMS 0.000145604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362907 RMS 0.000061077 Search for a saddle point. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01967 0.00445 0.00526 0.01348 0.01487 Eigenvalues --- 0.01922 0.02000 0.02165 0.02181 0.02185 Eigenvalues --- 0.02202 0.02209 0.02215 0.02217 0.02221 Eigenvalues --- 0.02222 0.02273 0.03186 0.03523 0.03645 Eigenvalues --- 0.03783 0.04143 0.04341 0.04745 0.04977 Eigenvalues --- 0.06626 0.07076 0.07098 0.07956 0.08570 Eigenvalues --- 0.08616 0.10473 0.13138 0.13552 0.14937 Eigenvalues --- 0.15608 0.15821 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16454 0.21967 0.22000 Eigenvalues --- 0.22010 0.23565 0.24919 0.24981 0.24998 Eigenvalues --- 0.25098 0.31272 0.31523 0.34768 0.34854 Eigenvalues --- 0.35590 0.35592 0.35597 0.35897 0.35952 Eigenvalues --- 0.36096 0.36107 0.36130 0.36142 0.36147 Eigenvalues --- 0.36194 0.36484 0.41320 0.41724 0.42410 Eigenvalues --- 0.42714 0.42736 0.42769 0.45496 0.46799 Eigenvalues --- 0.46980 0.47222 0.47474 0.49425 1.00009 Eigenvalues --- 1.00570 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D26 1 0.54338 0.51984 0.19953 -0.19668 -0.16169 D28 D6 D9 D22 D94 1 0.15592 0.14176 0.13599 -0.13519 -0.13255 RFO step: Lambda0=3.079700405D-06 Lambda=-9.18732313D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00416693 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29802 0.00001 0.00000 -0.00007 -0.00007 2.29796 R2 2.65947 0.00013 0.00000 0.00037 0.00037 2.65984 R3 2.81347 -0.00004 0.00000 -0.00022 -0.00023 2.81325 R4 2.65883 0.00002 0.00000 -0.00021 -0.00020 2.65862 R5 2.67692 0.00010 0.00000 0.00025 0.00025 2.67717 R6 2.29752 0.00010 0.00000 0.00013 0.00013 2.29765 R7 2.81653 0.00004 0.00000 0.00014 0.00014 2.81667 R8 2.04597 -0.00001 0.00000 -0.00000 -0.00000 2.04597 R9 2.66068 0.00036 0.00000 -0.00023 -0.00023 2.66045 R10 3.92211 -0.00006 0.00000 0.00631 0.00631 3.92842 R11 2.04600 -0.00001 0.00000 -0.00006 -0.00006 2.04594 R12 3.94097 0.00002 0.00000 0.00932 0.00932 3.95029 R13 2.63877 -0.00006 0.00000 -0.00027 -0.00027 2.63851 R14 2.63991 0.00001 0.00000 -0.00006 -0.00006 2.63984 R15 2.63486 -0.00003 0.00000 -0.00007 -0.00007 2.63478 R16 2.04792 0.00002 0.00000 0.00017 0.00017 2.04809 R17 2.63776 0.00001 0.00000 0.00008 0.00008 2.63784 R18 2.05102 -0.00001 0.00000 -0.00001 -0.00001 2.05101 R19 2.63887 0.00000 0.00000 0.00006 0.00006 2.63893 R20 2.05087 -0.00000 0.00000 0.00001 0.00001 2.05088 R21 2.63312 -0.00001 0.00000 0.00002 0.00002 2.63314 R22 2.05108 -0.00000 0.00000 0.00000 0.00000 2.05108 R23 2.04894 -0.00001 0.00000 0.00005 0.00005 2.04899 R24 2.04357 -0.00001 0.00000 -0.00003 -0.00003 2.04354 R25 2.68429 0.00031 0.00000 -0.00027 -0.00027 2.68401 R26 2.60700 -0.00015 0.00000 0.00013 0.00013 2.60714 R27 2.04661 -0.00001 0.00000 -0.00010 -0.00010 2.04652 R28 2.59537 0.00008 0.00000 -0.00015 -0.00015 2.59521 R29 2.59278 0.00025 0.00000 0.00015 0.00015 2.59293 R30 2.68446 0.00025 0.00000 -0.00060 -0.00060 2.68387 R31 2.04649 0.00000 0.00000 -0.00006 -0.00006 2.04643 R32 2.04363 -0.00000 0.00000 -0.00002 -0.00002 2.04361 A1 2.18686 -0.00002 0.00000 -0.00052 -0.00052 2.18634 A2 2.23751 0.00004 0.00000 0.00051 0.00051 2.23802 A3 1.85846 -0.00002 0.00000 -0.00000 -0.00000 1.85846 A4 1.93799 0.00009 0.00000 0.00030 0.00029 1.93828 A5 2.17055 -0.00011 0.00000 -0.00148 -0.00150 2.16905 A6 2.17182 0.00002 0.00000 0.00032 0.00029 2.17211 A7 2.18570 0.00004 0.00000 0.00009 0.00009 2.18579 A8 1.85958 -0.00003 0.00000 -0.00008 -0.00008 1.85950 A9 2.23768 -0.00001 0.00000 -0.00002 -0.00002 2.23766 A10 2.06868 0.00001 0.00000 0.00040 0.00040 2.06908 A11 1.88029 -0.00002 0.00000 0.00013 0.00013 1.88042 A12 1.67808 0.00009 0.00000 -0.00006 -0.00005 1.67803 A13 2.19358 -0.00005 0.00000 -0.00080 -0.00080 2.19278 A14 1.76610 0.00002 0.00000 0.00027 0.00027 1.76637 A15 1.75456 -0.00001 0.00000 0.00030 0.00029 1.75485 A16 1.88343 -0.00002 0.00000 0.00020 0.00020 1.88363 A17 2.06954 0.00001 0.00000 0.00062 0.00062 2.07017 A18 1.67409 0.00012 0.00000 0.00021 0.00021 1.67429 A19 2.19322 -0.00001 0.00000 0.00031 0.00031 2.19353 A20 1.74754 -0.00005 0.00000 -0.00074 -0.00074 1.74680 A21 1.76993 -0.00000 0.00000 -0.00137 -0.00137 1.76856 A22 2.09002 -0.00010 0.00000 -0.00105 -0.00105 2.08897 A23 2.08530 0.00010 0.00000 0.00089 0.00089 2.08619 A24 2.10785 0.00001 0.00000 0.00016 0.00016 2.10801 A25 2.08227 0.00001 0.00000 0.00010 0.00010 2.08237 A26 2.08935 -0.00001 0.00000 -0.00030 -0.00030 2.08905 A27 2.11154 -0.00000 0.00000 0.00019 0.00019 2.11173 A28 2.10133 -0.00001 0.00000 -0.00021 -0.00021 2.10112 A29 2.08530 0.00000 0.00000 0.00013 0.00013 2.08543 A30 2.09653 0.00001 0.00000 0.00008 0.00008 2.09661 A31 2.09096 0.00000 0.00000 0.00013 0.00013 2.09108 A32 2.09624 -0.00000 0.00000 -0.00005 -0.00005 2.09619 A33 2.09599 -0.00000 0.00000 -0.00008 -0.00008 2.09591 A34 2.09994 -0.00001 0.00000 -0.00006 -0.00006 2.09988 A35 2.09695 0.00001 0.00000 0.00002 0.00002 2.09696 A36 2.08627 0.00000 0.00000 0.00005 0.00005 2.08632 A37 2.08392 -0.00000 0.00000 -0.00012 -0.00012 2.08380 A38 2.08989 0.00001 0.00000 0.00012 0.00012 2.09001 A39 2.10936 -0.00001 0.00000 -0.00001 -0.00001 2.10936 A40 2.18972 -0.00001 0.00000 -0.00006 -0.00006 2.18966 A41 2.23427 -0.00002 0.00000 0.00012 0.00012 2.23439 A42 1.84671 0.00003 0.00000 0.00006 0.00005 1.84676 A43 1.70581 0.00007 0.00000 -0.00024 -0.00024 1.70557 A44 1.85586 -0.00002 0.00000 -0.00059 -0.00059 1.85527 A45 1.60587 0.00005 0.00000 -0.00032 -0.00032 1.60555 A46 2.24595 -0.00003 0.00000 0.00049 0.00049 2.24643 A47 1.89004 0.00000 0.00000 0.00021 0.00021 1.89026 A48 2.01102 -0.00002 0.00000 -0.00007 -0.00007 2.01095 A49 1.80430 -0.00008 0.00000 0.00042 0.00042 1.80471 A50 1.60922 0.00001 0.00000 -0.00208 -0.00209 1.60713 A51 1.69403 0.00005 0.00000 -0.00040 -0.00040 1.69363 A52 1.86036 -0.00005 0.00000 -0.00144 -0.00144 1.85892 A53 1.89019 -0.00000 0.00000 0.00070 0.00070 1.89088 A54 2.01067 -0.00001 0.00000 0.00075 0.00074 2.01141 A55 2.24849 0.00000 0.00000 0.00064 0.00064 2.24913 A56 1.84723 0.00002 0.00000 0.00025 0.00024 1.84748 A57 2.23402 -0.00002 0.00000 0.00024 0.00023 2.23425 A58 2.18924 0.00002 0.00000 0.00026 0.00026 2.18950 D1 3.07157 0.00002 0.00000 0.00630 0.00630 3.07787 D2 -0.14768 -0.00001 0.00000 -0.00547 -0.00546 -0.15314 D3 -0.09674 0.00002 0.00000 0.00577 0.00578 -0.09096 D4 2.96720 -0.00002 0.00000 -0.00600 -0.00599 2.96121 D5 -3.10443 -0.00004 0.00000 -0.00593 -0.00593 -3.11036 D6 -0.47076 -0.00009 0.00000 -0.00394 -0.00394 -0.47470 D7 1.38688 -0.00002 0.00000 -0.00525 -0.00525 1.38163 D8 0.06490 -0.00003 0.00000 -0.00536 -0.00536 0.05954 D9 2.69858 -0.00008 0.00000 -0.00337 -0.00337 2.69520 D10 -1.72697 -0.00001 0.00000 -0.00468 -0.00468 -1.73165 D11 -3.07332 -0.00002 0.00000 -0.00427 -0.00427 -3.07759 D12 0.08982 -0.00001 0.00000 -0.00398 -0.00398 0.08584 D13 0.14599 0.00002 0.00000 0.00761 0.00762 0.15361 D14 -2.97406 0.00004 0.00000 0.00790 0.00791 -2.96615 D15 0.87609 0.00002 0.00000 0.01019 0.01018 0.88628 D16 -2.25953 0.00002 0.00000 0.01111 0.01111 -2.24842 D17 -2.35340 -0.00002 0.00000 -0.00315 -0.00315 -2.35655 D18 0.79416 -0.00001 0.00000 -0.00223 -0.00223 0.79194 D19 -2.67362 0.00009 0.00000 0.00115 0.00115 -2.67247 D20 -0.04595 -0.00001 0.00000 0.00044 0.00044 -0.04550 D21 1.75425 0.00001 0.00000 0.00076 0.00076 1.75501 D22 0.49038 0.00011 0.00000 0.00145 0.00145 0.49183 D23 3.11805 0.00000 0.00000 0.00074 0.00074 3.11879 D24 -1.36494 0.00002 0.00000 0.00106 0.00106 -1.36388 D25 -0.01157 0.00002 0.00000 0.00299 0.00299 -0.00858 D26 -2.59962 0.00007 0.00000 0.00071 0.00071 -2.59891 D27 1.72784 0.00012 0.00000 0.00299 0.00299 1.73083 D28 2.56936 -0.00007 0.00000 0.00270 0.00270 2.57206 D29 -0.01869 -0.00002 0.00000 0.00042 0.00042 -0.01827 D30 -1.97442 0.00003 0.00000 0.00270 0.00270 -1.97171 D31 -1.75703 -0.00006 0.00000 0.00291 0.00291 -1.75412 D32 1.93810 -0.00002 0.00000 0.00063 0.00063 1.93873 D33 -0.01763 0.00004 0.00000 0.00292 0.00292 -0.01471 D34 3.12939 0.00002 0.00000 -0.00298 -0.00298 3.12642 D35 0.78727 0.00002 0.00000 -0.00313 -0.00313 0.78414 D36 -1.25547 0.00003 0.00000 -0.00283 -0.00283 -1.25830 D37 1.02232 -0.00003 0.00000 -0.00345 -0.00345 1.01887 D38 -1.31981 -0.00003 0.00000 -0.00360 -0.00360 -1.32340 D39 2.92064 -0.00002 0.00000 -0.00330 -0.00330 2.91733 D40 -1.24500 0.00001 0.00000 -0.00280 -0.00280 -1.24780 D41 2.69606 0.00002 0.00000 -0.00295 -0.00295 2.69311 D42 0.65332 0.00003 0.00000 -0.00265 -0.00266 0.65066 D43 1.29237 -0.00006 0.00000 -0.00311 -0.00311 1.28926 D44 -3.09283 -0.00006 0.00000 -0.00273 -0.00274 -3.09557 D45 -0.75204 -0.00005 0.00000 -0.00288 -0.00288 -0.75492 D46 -0.61751 -0.00006 0.00000 -0.00323 -0.00323 -0.62075 D47 1.28047 -0.00005 0.00000 -0.00286 -0.00286 1.27761 D48 -2.66192 -0.00005 0.00000 -0.00300 -0.00300 -2.66492 D49 -2.88309 -0.00002 0.00000 -0.00272 -0.00272 -2.88581 D50 -0.98510 -0.00002 0.00000 -0.00235 -0.00235 -0.98746 D51 1.35569 -0.00001 0.00000 -0.00249 -0.00250 1.35320 D52 -3.12955 -0.00000 0.00000 0.00067 0.00067 -3.12887 D53 0.00422 -0.00002 0.00000 -0.00006 -0.00006 0.00415 D54 0.00600 -0.00000 0.00000 -0.00026 -0.00026 0.00573 D55 3.13976 -0.00002 0.00000 -0.00100 -0.00100 3.13876 D56 -3.14142 0.00000 0.00000 -0.00050 -0.00050 3.14127 D57 -0.00485 -0.00002 0.00000 -0.00136 -0.00136 -0.00621 D58 0.00621 0.00000 0.00000 0.00044 0.00044 0.00665 D59 -3.14041 -0.00001 0.00000 -0.00042 -0.00042 -3.14083 D60 -0.01230 -0.00000 0.00000 -0.00013 -0.00013 -0.01243 D61 3.13584 -0.00000 0.00000 -0.00006 -0.00006 3.13579 D62 3.13723 0.00002 0.00000 0.00062 0.00062 3.13785 D63 0.00219 0.00002 0.00000 0.00069 0.00069 0.00288 D64 0.00638 0.00000 0.00000 0.00034 0.00034 0.00672 D65 -3.13456 -0.00000 0.00000 0.00001 0.00001 -3.13455 D66 3.14138 0.00000 0.00000 0.00026 0.00026 -3.14154 D67 0.00044 -0.00000 0.00000 -0.00007 -0.00007 0.00037 D68 0.00601 -0.00000 0.00000 -0.00016 -0.00016 0.00585 D69 3.14107 -0.00000 0.00000 -0.00026 -0.00026 3.14081 D70 -3.13623 0.00000 0.00000 0.00017 0.00017 -3.13606 D71 -0.00117 0.00000 0.00000 0.00007 0.00007 -0.00111 D72 -0.01222 -0.00000 0.00000 -0.00023 -0.00023 -0.01245 D73 3.13446 0.00002 0.00000 0.00064 0.00064 3.13509 D74 3.13587 -0.00000 0.00000 -0.00012 -0.00012 3.13574 D75 -0.00064 0.00002 0.00000 0.00074 0.00074 0.00010 D76 -1.63822 -0.00004 0.00000 -0.00195 -0.00195 -1.64017 D77 0.42450 -0.00001 0.00000 -0.00273 -0.00273 0.42177 D78 2.99190 -0.00012 0.00000 -0.00157 -0.00157 2.99033 D79 1.34511 -0.00005 0.00000 -0.00116 -0.00116 1.34395 D80 -2.87535 -0.00002 0.00000 -0.00195 -0.00195 -2.87730 D81 -0.30795 -0.00013 0.00000 -0.00078 -0.00078 -0.30873 D82 2.97712 0.00007 0.00000 0.00366 0.00366 2.98079 D83 0.00052 -0.00003 0.00000 -0.00118 -0.00118 -0.00066 D84 -0.00081 0.00008 0.00000 0.00287 0.00287 0.00206 D85 -2.97742 -0.00002 0.00000 -0.00197 -0.00197 -2.97939 D86 -1.23390 -0.00002 0.00000 -0.00144 -0.00144 -1.23534 D87 0.49096 0.00007 0.00000 -0.00178 -0.00178 0.48917 D88 -3.13844 -0.00002 0.00000 -0.00060 -0.00060 -3.13904 D89 1.22211 0.00003 0.00000 0.00249 0.00249 1.22460 D90 -0.49145 -0.00002 0.00000 0.00356 0.00356 -0.48788 D91 3.13334 -0.00002 0.00000 -0.00005 -0.00005 3.13329 D92 -1.34294 -0.00006 0.00000 -0.00186 -0.00186 -1.34480 D93 1.63913 0.00003 0.00000 0.00282 0.00282 1.64195 D94 0.30967 -0.00003 0.00000 -0.00411 -0.00411 0.30556 D95 -2.99144 0.00006 0.00000 0.00057 0.00057 -2.99087 D96 2.88127 -0.00004 0.00000 0.00019 0.00019 2.88146 D97 -0.41984 0.00005 0.00000 0.00487 0.00487 -0.41497 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.017972 0.001800 NO RMS Displacement 0.004174 0.001200 NO Predicted change in Energy=-3.053630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047181 -0.065819 -0.007468 2 8 0 -0.036821 -0.045208 1.208340 3 7 0 1.094950 -0.094773 -0.829560 4 6 0 0.738422 -0.196899 -2.186682 5 8 0 1.520591 -0.305317 -3.111229 6 6 0 -0.748749 -0.113937 -2.242150 7 1 0 -1.263192 -0.590861 -3.066825 8 6 0 -1.223173 -0.027123 -0.919493 9 1 0 -2.169722 -0.411995 -0.561600 10 6 0 2.420704 0.074534 -0.359733 11 6 0 2.875512 -0.688855 0.717237 12 6 0 4.176751 -0.504938 1.183000 13 6 0 5.021682 0.421851 0.570095 14 6 0 4.558434 1.174981 -0.510787 15 6 0 3.255132 1.010521 -0.975455 16 1 0 2.884420 1.594898 -1.810160 17 1 0 5.210517 1.897664 -0.990972 18 1 0 6.035833 0.556614 0.932259 19 1 0 4.531445 -1.092973 2.023467 20 1 0 2.212296 -1.408148 1.183493 21 6 0 -2.252606 1.994384 -2.894620 22 1 0 -2.839895 1.862821 -3.793060 23 6 0 -0.839106 1.883610 -2.810639 24 1 0 -0.102084 2.010329 -3.593944 25 8 0 -0.446700 2.305777 -1.564116 26 6 0 -1.538278 2.034559 -0.778234 27 6 0 -2.700232 2.089230 -1.593070 28 1 0 -3.719874 2.049794 -1.234922 29 1 0 -1.429368 2.291512 0.268108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216027 0.000000 3 N 1.407528 2.331609 0.000000 4 C 2.320199 3.485711 1.406883 0.000000 5 O 3.485484 4.599116 2.330560 1.215866 0.000000 6 C 2.342716 3.523840 2.322715 1.490516 2.437587 7 H 3.333769 4.480933 3.288204 2.221782 2.798742 8 C 1.488706 2.436274 2.320853 2.341462 3.522689 9 H 2.220829 2.795798 3.290975 3.338331 4.486691 10 C 2.496847 2.917640 1.416695 2.498297 2.919797 11 C 3.074980 3.022771 2.432266 3.638944 4.079223 12 C 4.410401 4.238653 3.703530 4.824080 5.053259 13 C 5.124916 5.119956 4.200614 5.131178 5.132110 14 C 4.796311 5.055752 3.702649 4.391260 4.264043 15 C 3.605659 4.089068 2.430915 3.042822 3.049851 16 H 3.821252 4.509428 2.649296 2.820924 2.676495 17 H 5.697888 6.012177 4.575341 5.080999 4.792094 18 H 6.186563 6.108644 5.285891 6.193395 6.122102 19 H 5.113077 4.757237 4.576644 5.737188 6.004227 20 H 2.885389 2.629972 2.650623 3.872662 4.487686 21 C 4.176600 5.089590 4.453670 3.774804 4.424089 22 H 5.084252 6.042500 5.300708 4.430265 4.917271 23 C 3.505024 4.529481 3.402829 2.684480 3.232635 24 H 4.144420 5.224119 3.675073 2.749308 2.868503 25 O 2.864827 3.658092 2.945996 2.838219 3.616850 26 C 2.688687 3.244423 3.386824 3.485181 4.502728 27 C 3.767898 4.415596 4.444797 4.171702 5.084684 28 H 4.412612 4.891160 5.286399 5.082311 6.043969 29 H 2.746524 2.878104 3.642995 4.113088 5.183213 6 7 8 9 10 6 C 0.000000 7 H 1.082680 0.000000 8 C 1.407848 2.220458 0.000000 9 H 2.220867 2.670195 1.082667 0.000000 10 C 3.691131 4.619760 3.688022 4.620549 0.000000 11 C 4.714209 5.608707 4.462734 5.212145 1.396237 12 C 6.012078 6.903721 5.814461 6.582551 2.408218 13 C 6.441558 7.331603 6.435733 7.327504 2.783935 14 C 5.729321 6.598701 5.919381 6.912970 2.409085 15 C 4.347412 5.230058 4.597288 5.623511 1.396945 16 H 4.038150 4.853806 4.505171 5.579505 2.151807 17 H 6.412865 7.239532 6.715823 7.745115 3.391949 18 H 7.520444 8.401496 7.514180 8.396484 3.869213 19 H 6.858167 7.729231 6.550777 7.214703 3.390862 20 H 4.709332 5.550872 4.258196 4.820763 2.150193 21 C 2.670640 2.773461 3.007881 3.352687 5.652548 22 H 3.268912 3.005655 3.800403 4.008274 6.531432 23 C 2.078831 2.523586 2.715666 3.478292 4.461620 24 H 2.599621 2.896932 3.544113 4.397487 4.535623 25 O 2.531004 3.363822 2.541824 3.370478 3.827660 26 C 2.717065 3.493730 2.090401 2.535996 4.437384 27 C 3.013891 3.379338 2.667276 2.757082 5.639513 28 H 3.811014 4.045271 3.262912 2.986091 6.509555 29 H 3.542714 4.411062 2.613232 2.923267 4.486895 11 12 13 14 15 11 C 0.000000 12 C 1.394268 0.000000 13 C 2.421025 1.395887 0.000000 14 C 2.795381 2.415932 1.396463 0.000000 15 C 2.428414 2.793730 2.419908 1.393398 0.000000 16 H 3.406368 3.877942 3.407278 2.160329 1.084277 17 H 3.880761 3.401077 2.156528 1.085385 2.147275 18 H 3.403683 2.155447 1.085277 2.155799 3.402602 19 H 2.147479 1.085347 2.155763 3.400998 3.879072 20 H 1.083805 2.162145 3.408489 3.879111 3.405661 21 C 6.822234 8.013129 8.209286 7.262530 5.914927 22 H 7.714901 8.921926 9.105927 8.122912 6.768653 23 C 5.732528 6.842013 6.922062 5.909730 4.570883 24 H 5.893891 6.888700 6.790837 5.650141 4.373443 25 O 5.020904 6.068201 6.165000 5.238279 3.965825 26 C 5.397681 6.554162 6.888533 6.162816 4.905541 27 C 6.644110 7.856791 8.190689 7.395635 6.083702 28 H 7.403394 8.644634 9.073207 8.355839 7.056779 29 H 5.255121 6.331329 6.723308 6.140610 5.013176 16 17 18 19 20 16 H 0.000000 17 H 2.484645 0.000000 18 H 4.304683 2.485635 0.000000 19 H 4.963269 4.300220 2.484966 0.000000 20 H 4.293250 4.964475 4.306140 2.486633 0.000000 21 C 5.265424 7.702690 9.241776 8.929877 6.938558 22 H 6.063947 8.524203 10.139693 9.844052 7.809607 23 C 3.866389 6.317383 7.939458 7.814823 6.008313 24 H 3.503381 5.917084 7.763622 7.915515 6.313972 25 O 3.415003 5.700803 7.163427 7.014569 5.330370 26 C 4.562722 6.753534 7.904256 7.380551 5.455952 27 C 5.610689 7.935941 9.221986 8.689241 6.638817 28 H 6.644888 8.935018 10.104459 9.411608 7.279886 29 H 4.838723 6.769673 7.692867 7.075827 5.271350 21 22 23 24 25 21 C 0.000000 22 H 1.081393 0.000000 23 C 1.420319 2.229066 0.000000 24 H 2.261427 2.749002 1.082970 0.000000 25 O 2.264620 3.300270 1.373328 2.079964 0.000000 26 C 2.234047 3.288294 2.154599 3.160926 1.372119 27 C 1.379637 2.216015 2.233505 3.280258 2.264097 28 H 2.215975 2.711715 3.287754 4.319137 3.299631 29 H 3.281594 4.320469 3.161247 4.093433 2.079155 26 27 28 29 26 C 0.000000 27 C 1.420241 0.000000 28 H 2.228937 1.081432 0.000000 29 H 1.082922 2.262741 2.750263 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325804 1.389557 0.392210 2 8 0 0.115527 2.434066 -0.047050 3 7 0 0.422115 0.215914 0.602722 4 6 0 -0.366439 -0.786155 1.197164 5 8 0 0.035240 -1.878569 1.548755 6 6 0 -1.754285 -0.247285 1.268856 7 1 0 -2.413597 -0.617216 2.043875 8 6 0 -1.729028 1.070223 0.773304 9 1 0 -2.376094 1.877448 1.092461 10 6 0 1.757344 0.031685 0.166546 11 6 0 2.722667 0.994049 0.469009 12 6 0 4.031010 0.812244 0.022724 13 6 0 4.376517 -0.327007 -0.706132 14 6 0 3.404358 -1.286413 -0.996919 15 6 0 2.090307 -1.108288 -0.569016 16 1 0 1.327186 -1.844642 -0.795034 17 1 0 3.666819 -2.173949 -1.563888 18 1 0 5.397767 -0.467015 -1.045650 19 1 0 4.782456 1.561199 0.251576 20 1 0 2.444365 1.873119 1.038584 21 6 0 -3.811779 -0.789491 -0.345162 22 1 0 -4.638755 -1.290721 0.138873 23 6 0 -2.474525 -1.265567 -0.394242 24 1 0 -2.114235 -2.283128 -0.307154 25 8 0 -1.762663 -0.464237 -1.252818 26 6 0 -2.412451 0.741743 -1.174724 27 6 0 -3.771519 0.496450 -0.843290 28 1 0 -4.559921 1.236661 -0.840679 29 1 0 -1.993864 1.532291 -1.785082 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0037107 0.3013208 0.2781318 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.2031631542 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.44D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.30D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000260 -0.000065 0.000163 Ang= 0.04 deg. 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. SCF Done: E(RHF) = -815.733168374 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15273374D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20131968177 words. Actual scratch disk usage= 15937677489 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386406781D+00 E2= -0.3915076916D+00 alpha-beta T2 = 0.6883859344D+00 E2= -0.2081329213D+01 beta-beta T2 = 0.1386406781D+00 E2= -0.3915076916D+00 ANorm= 0.1402022571D+01 E2 = -0.2864344596D+01 EUMP2 = -0.81859751296962D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.00D-04 Max=2.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.72D-04 Max=1.16D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.23D-06 Max=9.73D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.38D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.48D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=5.05D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.11D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-08 Max=5.75D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.96D-09 Max=1.71D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.36D-09 Max=9.03D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-09 Max=3.01D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.42D-10 Max=2.00D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.85D-10 Max=6.24D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.22D-11 Max=2.92D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.70D-11 Max=8.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034782 0.000087459 -0.000037146 2 8 -0.000013662 -0.000028650 0.000030396 3 7 -0.000002652 0.000012519 -0.000086621 4 6 -0.000044285 -0.000029506 0.000049450 5 8 0.000026882 0.000047278 -0.000020318 6 6 0.000057716 0.000030657 -0.000070191 7 1 -0.000033938 -0.000024693 0.000040150 8 6 -0.000008848 -0.000039565 0.000065567 9 1 -0.000005403 -0.000018455 -0.000028926 10 6 0.000032792 0.000015821 0.000030773 11 6 0.000013898 -0.000024823 0.000024190 12 6 0.000009216 0.000011120 -0.000013356 13 6 0.000000192 0.000002297 0.000012926 14 6 -0.000012632 -0.000012715 0.000009585 15 6 -0.000000234 -0.000018375 -0.000016643 16 1 0.000008630 -0.000012938 -0.000001148 17 1 -0.000002277 -0.000000907 0.000006018 18 1 -0.000002102 -0.000002924 -0.000002111 19 1 0.000005457 0.000000296 -0.000005425 20 1 0.000016207 0.000019052 -0.000005367 21 6 -0.000091559 -0.000119066 0.000001174 22 1 0.000002430 0.000035117 -0.000008790 23 6 0.000039798 0.000068155 0.000002550 24 1 -0.000008917 -0.000023908 -0.000023394 25 8 0.000067007 -0.000042701 0.000024003 26 6 -0.000111342 0.000121653 0.000078467 27 6 0.000063141 -0.000062168 -0.000060622 28 1 0.000012767 0.000074060 0.000003104 29 1 0.000016501 -0.000064091 0.000001707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121653 RMS 0.000041189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074848 RMS 0.000017982 Search for a saddle point. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01978 0.00457 0.00554 0.01318 0.01490 Eigenvalues --- 0.01924 0.01975 0.02155 0.02182 0.02185 Eigenvalues --- 0.02202 0.02209 0.02215 0.02217 0.02221 Eigenvalues --- 0.02223 0.02234 0.03251 0.03519 0.03667 Eigenvalues --- 0.03766 0.04135 0.04352 0.04728 0.04979 Eigenvalues --- 0.06626 0.07077 0.07087 0.07959 0.08566 Eigenvalues --- 0.08635 0.10474 0.13131 0.13555 0.14923 Eigenvalues --- 0.15612 0.15819 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16465 0.21973 0.22000 Eigenvalues --- 0.22017 0.23571 0.24892 0.24983 0.24999 Eigenvalues --- 0.25112 0.31254 0.31523 0.34757 0.34858 Eigenvalues --- 0.35590 0.35592 0.35597 0.35897 0.35954 Eigenvalues --- 0.36096 0.36108 0.36130 0.36142 0.36147 Eigenvalues --- 0.36195 0.36481 0.41315 0.41726 0.42330 Eigenvalues --- 0.42721 0.42737 0.42762 0.45508 0.46799 Eigenvalues --- 0.46981 0.47222 0.47475 0.49449 1.00020 Eigenvalues --- 1.00572 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D26 1 0.54262 0.51698 0.19874 -0.19810 -0.16132 D28 D6 D22 D9 D94 1 0.15852 0.13980 -0.13490 0.13266 -0.12942 RFO step: Lambda0=7.914890408D-09 Lambda=-8.24461810D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076233 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29796 0.00003 0.00000 0.00003 0.00003 2.29798 R2 2.65984 0.00006 0.00000 0.00016 0.00016 2.66001 R3 2.81325 -0.00002 0.00000 -0.00003 -0.00003 2.81321 R4 2.65862 -0.00001 0.00000 -0.00004 -0.00004 2.65859 R5 2.67717 0.00007 0.00000 0.00019 0.00019 2.67736 R6 2.29765 0.00003 0.00000 0.00003 0.00003 2.29768 R7 2.81667 -0.00001 0.00000 -0.00003 -0.00003 2.81663 R8 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R9 2.66045 0.00001 0.00000 0.00010 0.00010 2.66055 R10 3.92842 -0.00002 0.00000 -0.00083 -0.00083 3.92759 R11 2.04594 0.00000 0.00000 0.00001 0.00001 2.04595 R12 3.95029 0.00001 0.00000 -0.00014 -0.00014 3.95015 R13 2.63851 0.00003 0.00000 0.00009 0.00009 2.63860 R14 2.63984 -0.00001 0.00000 -0.00002 -0.00002 2.63982 R15 2.63478 0.00000 0.00000 0.00001 0.00001 2.63480 R16 2.04809 -0.00002 0.00000 -0.00008 -0.00008 2.04802 R17 2.63784 -0.00003 0.00000 -0.00005 -0.00005 2.63779 R18 2.05101 -0.00000 0.00000 -0.00001 -0.00001 2.05100 R19 2.63893 -0.00001 0.00000 -0.00003 -0.00003 2.63890 R20 2.05088 -0.00000 0.00000 -0.00001 -0.00001 2.05087 R21 2.63314 -0.00000 0.00000 -0.00000 -0.00000 2.63314 R22 2.05108 -0.00000 0.00000 -0.00001 -0.00001 2.05107 R23 2.04899 -0.00001 0.00000 -0.00003 -0.00003 2.04896 R24 2.04354 0.00000 0.00000 0.00001 0.00001 2.04354 R25 2.68401 0.00005 0.00000 0.00009 0.00009 2.68410 R26 2.60714 -0.00002 0.00000 -0.00010 -0.00010 2.60704 R27 2.04652 0.00001 0.00000 0.00002 0.00002 2.04654 R28 2.59521 0.00004 0.00000 0.00011 0.00011 2.59532 R29 2.59293 0.00004 0.00000 0.00011 0.00011 2.59304 R30 2.68387 -0.00000 0.00000 0.00000 0.00000 2.68387 R31 2.04643 -0.00001 0.00000 -0.00003 -0.00003 2.04639 R32 2.04361 -0.00001 0.00000 -0.00004 -0.00004 2.04357 A1 2.18634 0.00001 0.00000 0.00003 0.00003 2.18636 A2 2.23802 -0.00002 0.00000 -0.00013 -0.00013 2.23789 A3 1.85846 0.00000 0.00000 0.00012 0.00012 1.85858 A4 1.93828 -0.00002 0.00000 -0.00009 -0.00009 1.93819 A5 2.16905 0.00002 0.00000 0.00012 0.00012 2.16917 A6 2.17211 -0.00001 0.00000 -0.00005 -0.00005 2.17207 A7 2.18579 -0.00001 0.00000 -0.00007 -0.00007 2.18572 A8 1.85950 0.00001 0.00000 0.00007 0.00007 1.85956 A9 2.23766 0.00000 0.00000 -0.00001 -0.00001 2.23765 A10 2.06908 0.00002 0.00000 0.00022 0.00022 2.06930 A11 1.88042 0.00001 0.00000 0.00006 0.00006 1.88048 A12 1.67803 -0.00002 0.00000 -0.00008 -0.00008 1.67795 A13 2.19278 -0.00003 0.00000 -0.00044 -0.00044 2.19234 A14 1.76637 0.00002 0.00000 0.00032 0.00032 1.76669 A15 1.75485 0.00001 0.00000 0.00003 0.00003 1.75488 A16 1.88363 -0.00000 0.00000 -0.00010 -0.00010 1.88353 A17 2.07017 0.00003 0.00000 0.00015 0.00015 2.07032 A18 1.67429 -0.00003 0.00000 0.00002 0.00002 1.67432 A19 2.19353 -0.00002 0.00000 -0.00017 -0.00017 2.19336 A20 1.74680 0.00000 0.00000 0.00002 0.00002 1.74683 A21 1.76856 0.00002 0.00000 0.00017 0.00017 1.76873 A22 2.08897 0.00004 0.00000 0.00018 0.00018 2.08915 A23 2.08619 -0.00002 0.00000 -0.00009 -0.00009 2.08610 A24 2.10801 -0.00002 0.00000 -0.00009 -0.00009 2.10792 A25 2.08237 0.00000 0.00000 0.00003 0.00003 2.08240 A26 2.08905 0.00000 0.00000 0.00002 0.00002 2.08907 A27 2.11173 -0.00001 0.00000 -0.00005 -0.00005 2.11168 A28 2.10112 0.00000 0.00000 0.00003 0.00003 2.10115 A29 2.08543 0.00000 0.00000 0.00002 0.00002 2.08545 A30 2.09661 -0.00001 0.00000 -0.00005 -0.00005 2.09657 A31 2.09108 -0.00001 0.00000 -0.00006 -0.00006 2.09103 A32 2.09619 0.00000 0.00000 0.00002 0.00002 2.09621 A33 2.09591 0.00001 0.00000 0.00003 0.00003 2.09595 A34 2.09988 0.00002 0.00000 0.00007 0.00007 2.09995 A35 2.09696 -0.00001 0.00000 -0.00005 -0.00005 2.09692 A36 2.08632 -0.00001 0.00000 -0.00002 -0.00002 2.08630 A37 2.08380 0.00000 0.00000 0.00002 0.00002 2.08382 A38 2.09001 -0.00000 0.00000 0.00001 0.00001 2.09002 A39 2.10936 -0.00000 0.00000 -0.00003 -0.00003 2.10933 A40 2.18966 0.00001 0.00000 0.00014 0.00014 2.18980 A41 2.23439 0.00001 0.00000 0.00019 0.00019 2.23458 A42 1.84676 -0.00002 0.00000 -0.00012 -0.00012 1.84664 A43 1.70557 0.00002 0.00000 -0.00010 -0.00010 1.70547 A44 1.85527 -0.00001 0.00000 -0.00014 -0.00014 1.85512 A45 1.60555 -0.00002 0.00000 -0.00001 -0.00001 1.60554 A46 2.24643 -0.00001 0.00000 -0.00014 -0.00014 2.24630 A47 1.89026 0.00001 0.00000 0.00017 0.00017 1.89043 A48 2.01095 0.00001 0.00000 0.00014 0.00014 2.01110 A49 1.80471 -0.00000 0.00000 -0.00003 -0.00003 1.80468 A50 1.60713 -0.00003 0.00000 -0.00038 -0.00038 1.60675 A51 1.69363 0.00002 0.00000 0.00031 0.00031 1.69394 A52 1.85892 -0.00002 0.00000 -0.00037 -0.00037 1.85855 A53 1.89088 -0.00001 0.00000 -0.00011 -0.00011 1.89077 A54 2.01141 0.00000 0.00000 0.00006 0.00006 2.01147 A55 2.24913 0.00003 0.00000 0.00025 0.00025 2.24938 A56 1.84748 0.00004 0.00000 0.00020 0.00020 1.84768 A57 2.23425 -0.00001 0.00000 0.00001 0.00001 2.23426 A58 2.18950 -0.00002 0.00000 -0.00008 -0.00008 2.18942 D1 3.07787 -0.00001 0.00000 0.00015 0.00015 3.07802 D2 -0.15314 -0.00001 0.00000 -0.00006 -0.00006 -0.15320 D3 -0.09096 0.00001 0.00000 0.00063 0.00063 -0.09033 D4 2.96121 0.00001 0.00000 0.00042 0.00042 2.96163 D5 -3.11036 0.00001 0.00000 -0.00000 -0.00000 -3.11037 D6 -0.47470 0.00001 0.00000 -0.00027 -0.00027 -0.47498 D7 1.38163 0.00002 0.00000 -0.00002 -0.00002 1.38161 D8 0.05954 -0.00001 0.00000 -0.00051 -0.00051 0.05904 D9 2.69520 -0.00001 0.00000 -0.00077 -0.00077 2.69443 D10 -1.73165 -0.00000 0.00000 -0.00052 -0.00052 -1.73217 D11 -3.07759 -0.00002 0.00000 -0.00106 -0.00106 -3.07865 D12 0.08584 -0.00001 0.00000 -0.00051 -0.00051 0.08532 D13 0.15361 -0.00002 0.00000 -0.00085 -0.00085 0.15275 D14 -2.96615 -0.00001 0.00000 -0.00031 -0.00031 -2.96646 D15 0.88628 -0.00001 0.00000 -0.00052 -0.00052 0.88576 D16 -2.24842 -0.00002 0.00000 -0.00103 -0.00103 -2.24945 D17 -2.35655 -0.00001 0.00000 -0.00076 -0.00076 -2.35731 D18 0.79194 -0.00002 0.00000 -0.00127 -0.00127 0.79067 D19 -2.67247 0.00001 0.00000 0.00058 0.00058 -2.67189 D20 -0.04550 -0.00000 0.00000 0.00017 0.00017 -0.04534 D21 1.75501 0.00000 0.00000 0.00019 0.00019 1.75520 D22 0.49183 0.00003 0.00000 0.00114 0.00114 0.49297 D23 3.11879 0.00001 0.00000 0.00073 0.00073 3.11952 D24 -1.36388 0.00001 0.00000 0.00075 0.00075 -1.36313 D25 -0.00858 0.00000 0.00000 0.00020 0.00020 -0.00837 D26 -2.59891 -0.00001 0.00000 0.00038 0.00038 -2.59853 D27 1.73083 -0.00002 0.00000 0.00021 0.00021 1.73104 D28 2.57206 0.00001 0.00000 0.00003 0.00003 2.57209 D29 -0.01827 0.00000 0.00000 0.00020 0.00020 -0.01807 D30 -1.97171 -0.00002 0.00000 0.00004 0.00004 -1.97168 D31 -1.75412 0.00003 0.00000 0.00027 0.00027 -1.75385 D32 1.93873 0.00001 0.00000 0.00044 0.00044 1.93917 D33 -0.01471 -0.00000 0.00000 0.00028 0.00028 -0.01444 D34 3.12642 0.00000 0.00000 -0.00042 -0.00042 3.12600 D35 0.78414 0.00001 0.00000 -0.00014 -0.00014 0.78401 D36 -1.25830 0.00001 0.00000 -0.00026 -0.00026 -1.25856 D37 1.01887 -0.00002 0.00000 -0.00071 -0.00071 1.01816 D38 -1.32340 -0.00001 0.00000 -0.00042 -0.00042 -1.32383 D39 2.91733 -0.00001 0.00000 -0.00055 -0.00055 2.91679 D40 -1.24780 0.00001 0.00000 -0.00037 -0.00037 -1.24817 D41 2.69311 0.00002 0.00000 -0.00009 -0.00009 2.69302 D42 0.65066 0.00001 0.00000 -0.00021 -0.00021 0.65046 D43 1.28926 -0.00002 0.00000 -0.00046 -0.00046 1.28880 D44 -3.09557 -0.00003 0.00000 -0.00060 -0.00060 -3.09617 D45 -0.75492 -0.00000 0.00000 -0.00032 -0.00032 -0.75523 D46 -0.62075 -0.00001 0.00000 -0.00036 -0.00036 -0.62111 D47 1.27761 -0.00002 0.00000 -0.00050 -0.00050 1.27711 D48 -2.66492 0.00001 0.00000 -0.00022 -0.00022 -2.66514 D49 -2.88581 0.00001 0.00000 -0.00025 -0.00025 -2.88606 D50 -0.98746 -0.00001 0.00000 -0.00039 -0.00039 -0.98785 D51 1.35320 0.00002 0.00000 -0.00011 -0.00011 1.35308 D52 -3.12887 -0.00000 0.00000 -0.00021 -0.00021 -3.12909 D53 0.00415 -0.00001 0.00000 -0.00028 -0.00028 0.00388 D54 0.00573 0.00001 0.00000 0.00031 0.00031 0.00604 D55 3.13876 0.00000 0.00000 0.00024 0.00024 3.13900 D56 3.14127 0.00000 0.00000 0.00005 0.00005 3.14132 D57 -0.00621 -0.00000 0.00000 0.00003 0.00003 -0.00618 D58 0.00665 -0.00001 0.00000 -0.00047 -0.00047 0.00618 D59 -3.14083 -0.00001 0.00000 -0.00049 -0.00049 -3.14132 D60 -0.01243 0.00000 0.00000 0.00005 0.00005 -0.01238 D61 3.13579 0.00000 0.00000 0.00006 0.00006 3.13585 D62 3.13785 0.00000 0.00000 0.00011 0.00011 3.13796 D63 0.00288 0.00000 0.00000 0.00012 0.00012 0.00300 D64 0.00672 -0.00001 0.00000 -0.00024 -0.00024 0.00648 D65 -3.13455 -0.00000 0.00000 -0.00000 -0.00000 -3.13456 D66 -3.14154 -0.00000 0.00000 -0.00025 -0.00025 3.14140 D67 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D68 0.00585 0.00000 0.00000 0.00007 0.00007 0.00593 D69 3.14081 0.00000 0.00000 0.00015 0.00015 3.14095 D70 -3.13606 -0.00000 0.00000 -0.00016 -0.00016 -3.13622 D71 -0.00111 -0.00000 0.00000 -0.00009 -0.00009 -0.00119 D72 -0.01245 0.00001 0.00000 0.00027 0.00027 -0.01217 D73 3.13509 0.00001 0.00000 0.00030 0.00030 3.13539 D74 3.13574 0.00000 0.00000 0.00020 0.00020 3.13595 D75 0.00010 0.00000 0.00000 0.00023 0.00023 0.00033 D76 -1.64017 -0.00002 0.00000 -0.00069 -0.00069 -1.64086 D77 0.42177 -0.00003 0.00000 -0.00107 -0.00107 0.42070 D78 2.99033 -0.00000 0.00000 -0.00067 -0.00067 2.98966 D79 1.34395 0.00001 0.00000 0.00061 0.00061 1.34456 D80 -2.87730 -0.00000 0.00000 0.00023 0.00023 -2.87707 D81 -0.30873 0.00002 0.00000 0.00063 0.00063 -0.30811 D82 2.98079 0.00001 0.00000 0.00070 0.00070 2.98148 D83 -0.00066 0.00000 0.00000 -0.00019 -0.00019 -0.00086 D84 0.00206 -0.00002 0.00000 -0.00064 -0.00064 0.00142 D85 -2.97939 -0.00003 0.00000 -0.00153 -0.00153 -2.98092 D86 -1.23534 -0.00003 0.00000 -0.00025 -0.00025 -1.23560 D87 0.48917 -0.00002 0.00000 -0.00035 -0.00035 0.48882 D88 -3.13904 -0.00001 0.00000 -0.00012 -0.00012 -3.13915 D89 1.22460 0.00002 0.00000 0.00020 0.00020 1.22480 D90 -0.48788 0.00001 0.00000 0.00001 0.00001 -0.48787 D91 3.13329 -0.00002 0.00000 -0.00039 -0.00039 3.13290 D92 -1.34480 0.00004 0.00000 0.00074 0.00074 -1.34406 D93 1.64195 0.00004 0.00000 0.00161 0.00161 1.64356 D94 0.30556 0.00001 0.00000 0.00043 0.00043 0.30599 D95 -2.99087 0.00001 0.00000 0.00130 0.00130 -2.98957 D96 2.88146 0.00003 0.00000 0.00081 0.00081 2.88227 D97 -0.41497 0.00004 0.00000 0.00168 0.00168 -0.41329 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003848 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-4.082728D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047298 -0.065564 -0.007525 2 8 0 -0.037178 -0.045209 1.208303 3 7 0 1.095041 -0.094460 -0.829478 4 6 0 0.738614 -0.196064 -2.186645 5 8 0 1.520955 -0.303281 -3.111206 6 6 0 -0.748558 -0.113534 -2.242247 7 1 0 -1.263008 -0.590625 -3.066818 8 6 0 -1.223246 -0.027241 -0.919594 9 1 0 -2.169636 -0.412855 -0.562067 10 6 0 2.420879 0.074682 -0.359519 11 6 0 2.875614 -0.688374 0.717780 12 6 0 4.176968 -0.504664 1.183323 13 6 0 5.022124 0.421594 0.569988 14 6 0 4.559042 1.174195 -0.511312 15 6 0 3.255710 1.009841 -0.975928 16 1 0 2.885310 1.593662 -1.811139 17 1 0 5.211344 1.896379 -0.991936 18 1 0 6.036352 0.556194 0.931988 19 1 0 4.531598 -1.092463 2.023978 20 1 0 2.212265 -1.407192 1.184487 21 6 0 -2.252818 1.993917 -2.894735 22 1 0 -2.839674 1.862979 -3.793553 23 6 0 -0.839266 1.883727 -2.810077 24 1 0 -0.102030 2.010708 -3.593152 25 8 0 -0.447432 2.305656 -1.563230 26 6 0 -1.539417 2.034174 -0.777902 27 6 0 -2.700893 2.088986 -1.593411 28 1 0 -3.720708 2.050555 -1.235708 29 1 0 -1.430949 2.290513 0.268618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216041 0.000000 3 N 1.407615 2.331715 0.000000 4 C 2.320183 3.485725 1.406864 0.000000 5 O 3.485507 4.599189 2.330514 1.215881 0.000000 6 C 2.342658 3.523780 2.322744 1.490498 2.437578 7 H 3.333603 4.480713 3.288201 2.221907 2.799105 8 C 1.488688 2.436191 2.321011 2.341541 3.522783 9 H 2.220911 2.795846 3.291049 3.338289 4.486712 10 C 2.497092 2.917958 1.416798 2.498341 2.919675 11 C 3.075285 3.023016 2.432526 3.639344 4.079772 12 C 4.410823 4.239192 3.703770 4.824334 5.053508 13 C 5.125415 5.120730 4.200809 5.131177 5.131745 14 C 4.796788 5.056605 3.702704 4.390902 4.262905 15 C 3.606129 4.089879 2.430930 3.042337 3.048455 16 H 3.821811 4.510417 2.649240 2.820005 2.673954 17 H 5.698386 6.013135 4.575345 5.080449 4.790488 18 H 6.187088 6.109484 5.286082 6.193366 6.121676 19 H 5.113494 4.757707 4.576915 5.737561 6.004740 20 H 2.885565 2.629744 2.650945 3.873372 4.488821 21 C 4.176333 5.089403 4.453624 3.774397 4.423272 22 H 5.084353 6.042659 5.300876 4.430119 4.916642 23 C 3.504461 4.528964 3.402579 2.684009 3.231768 24 H 4.143745 5.223502 3.674589 2.748597 2.867210 25 O 2.864090 3.657359 2.945874 2.837949 3.616259 26 C 2.688643 3.244313 3.387345 3.485390 4.502652 27 C 3.768114 4.415854 4.445238 4.171760 5.084353 28 H 4.413653 4.892220 5.287490 5.083024 6.044259 29 H 2.746242 2.877709 3.643424 4.113197 5.183119 6 7 8 9 10 6 C 0.000000 7 H 1.082678 0.000000 8 C 1.407901 2.220259 0.000000 9 H 2.220824 2.669710 1.082672 0.000000 10 C 3.691263 4.619862 3.688322 4.620774 0.000000 11 C 4.714534 5.609004 4.463042 5.212338 1.396286 12 C 6.012348 6.903943 5.814852 6.582872 2.408288 13 C 6.441723 7.331700 6.436221 7.327978 2.784026 14 C 5.729311 6.598596 5.919881 6.913495 2.409089 15 C 4.347379 5.229926 4.597799 5.624032 1.396934 16 H 4.037990 4.853491 4.505819 5.580212 2.151789 17 H 6.412758 7.239306 6.716360 7.745723 3.391935 18 H 7.520592 8.401565 7.514686 8.396993 3.869300 19 H 6.858501 7.729522 6.551148 7.214987 3.390933 20 H 4.709833 5.551387 4.258422 4.820811 2.150215 21 C 2.670185 2.772939 3.007703 3.352732 5.652807 22 H 3.268932 3.005693 3.800712 4.008849 6.531770 23 C 2.078391 2.523468 2.715357 3.478178 4.461662 24 H 2.599105 2.896866 3.543765 4.397287 4.535377 25 O 2.530656 3.363686 2.541370 3.370255 3.827973 26 C 2.717059 3.493580 2.090328 2.536082 4.438310 27 C 3.013916 3.379164 2.667561 2.757736 5.640253 28 H 3.811833 4.045872 3.264120 2.987977 6.510828 29 H 3.542533 4.410702 2.612848 2.922995 4.487877 11 12 13 14 15 11 C 0.000000 12 C 1.394275 0.000000 13 C 2.421028 1.395858 0.000000 14 C 2.795311 2.415851 1.396446 0.000000 15 C 2.428386 2.793708 2.419939 1.393397 0.000000 16 H 3.406349 3.877906 3.407269 2.160297 1.084260 17 H 3.880685 3.400984 2.156479 1.085379 2.147256 18 H 3.403689 2.155434 1.085274 2.155802 3.402632 19 H 2.147493 1.085344 2.155707 3.400910 3.879048 20 H 1.083764 2.162086 3.408426 3.879002 3.405616 21 C 6.822446 8.013465 8.209828 7.263201 5.915582 22 H 7.715313 8.922348 9.106368 8.123332 6.769089 23 C 5.732523 6.842095 6.922323 5.910117 4.571281 24 H 5.893687 6.888515 6.790726 5.650052 4.373330 25 O 5.020943 6.068487 6.165740 5.239420 3.967030 26 C 5.398318 6.555087 6.889923 6.164563 4.907312 27 C 6.644754 7.857623 8.191793 7.396921 6.084978 28 H 7.404682 8.646048 9.074754 8.357453 7.058399 29 H 5.255664 6.332333 6.725015 6.142837 5.015356 16 17 18 19 20 16 H 0.000000 17 H 2.484586 0.000000 18 H 4.304666 2.485602 0.000000 19 H 4.963231 4.300113 2.484914 0.000000 20 H 4.293237 4.964360 4.306074 2.486585 0.000000 21 C 5.266378 7.703497 9.242358 8.930162 6.938628 22 H 6.064481 8.524615 10.140131 9.844489 7.810057 23 C 3.867102 6.317885 7.939742 7.814856 6.008205 24 H 3.503383 5.917037 7.763519 7.915323 6.313781 25 O 3.416952 5.702248 7.164229 7.014701 5.330026 26 C 4.565066 6.755558 7.905720 7.381302 5.456105 27 C 5.612344 7.937402 9.223152 8.689997 6.639209 28 H 6.646754 8.936708 10.106050 9.413006 7.281039 29 H 4.841599 6.772325 7.694706 7.076566 5.271133 21 22 23 24 25 21 C 0.000000 22 H 1.081396 0.000000 23 C 1.420365 2.229190 0.000000 24 H 2.261406 2.748942 1.082981 0.000000 25 O 2.264841 3.300473 1.373384 2.080115 0.000000 26 C 2.234176 3.288484 2.154664 3.161054 1.372178 27 C 1.379585 2.216070 2.233397 3.280119 2.264054 28 H 2.215916 2.711822 3.287731 4.319023 3.299498 29 H 3.281805 4.320709 3.161317 4.093603 2.079232 26 27 28 29 26 C 0.000000 27 C 1.420241 0.000000 28 H 2.228876 1.081412 0.000000 29 H 1.082904 2.262857 2.750196 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326114 1.389348 0.392343 2 8 0 0.114942 2.434166 -0.046497 3 7 0 0.422167 0.215776 0.602542 4 6 0 -0.366308 -0.786707 1.196345 5 8 0 0.035386 -1.879553 1.546625 6 6 0 -1.754170 -0.248000 1.268581 7 1 0 -2.413369 -0.617991 2.043665 8 6 0 -1.729194 1.069842 0.773753 9 1 0 -2.376176 1.876768 1.093851 10 6 0 1.757573 0.031895 0.166430 11 6 0 2.722769 0.994543 0.468624 12 6 0 4.031200 0.812778 0.022561 13 6 0 4.376997 -0.326633 -0.705855 14 6 0 3.405062 -1.286384 -0.996168 15 6 0 2.090962 -1.108450 -0.568342 16 1 0 1.328144 -1.845264 -0.793809 17 1 0 3.667769 -2.174129 -1.562683 18 1 0 5.398308 -0.466598 -1.045199 19 1 0 4.782520 1.561905 0.251250 20 1 0 2.444307 1.873801 1.037755 21 6 0 -3.811794 -0.789786 -0.344657 22 1 0 -4.638589 -1.291868 0.138810 23 6 0 -2.474323 -1.265299 -0.394606 24 1 0 -2.113698 -2.282797 -0.308026 25 8 0 -1.762910 -0.463169 -1.252896 26 6 0 -2.413344 0.742486 -1.174130 27 6 0 -3.772221 0.496167 -0.842669 28 1 0 -4.561243 1.235688 -0.840705 29 1 0 -1.995055 1.533689 -1.783812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0039462 0.3012994 0.2780689 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.1936905576 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.44D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.31D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000152 -0.000008 -0.000043 Ang= -0.02 deg. 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. SCF Done: E(RHF) = -815.733172005 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15276897D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20130710637 words. Actual scratch disk usage= 15937255533 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386392218D+00 E2= -0.3915065449D+00 alpha-beta T2 = 0.6883811734D+00 E2= -0.2081328406D+01 beta-beta T2 = 0.1386392218D+00 E2= -0.3915065449D+00 ANorm= 0.1402019835D+01 E2 = -0.2864341496D+01 EUMP2 = -0.81859751350103D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.00D-04 Max=2.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.23D-06 Max=9.71D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.37D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.49D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=5.04D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.12D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.96D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.35D-09 Max=9.03D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-09 Max=3.01D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.40D-10 Max=1.97D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.84D-10 Max=6.29D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.18D-11 Max=2.92D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.68D-11 Max=8.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026161 -0.000001847 0.000005833 2 8 0.000010989 -0.000005290 0.000008224 3 7 -0.000007398 0.000022014 -0.000024338 4 6 0.000007447 0.000011738 0.000037622 5 8 0.000006026 0.000005239 -0.000023721 6 6 -0.000002425 0.000014278 -0.000049994 7 1 -0.000006818 -0.000023976 0.000019063 8 6 0.000020227 -0.000025036 0.000039948 9 1 0.000003565 -0.000010912 -0.000014670 10 6 0.000005702 -0.000014453 0.000006579 11 6 -0.000005560 0.000007134 0.000000102 12 6 -0.000010610 0.000001670 -0.000004299 13 6 0.000006896 -0.000003702 0.000001043 14 6 -0.000005306 -0.000004674 0.000002276 15 6 0.000001953 0.000009897 -0.000008011 16 1 0.000008238 -0.000002994 0.000002508 17 1 -0.000001005 0.000001833 -0.000000177 18 1 -0.000001607 0.000000755 0.000000056 19 1 -0.000002006 -0.000002079 -0.000000860 20 1 -0.000003430 0.000001560 0.000005262 21 6 -0.000021310 0.000011089 0.000026760 22 1 0.000008640 0.000018740 0.000000230 23 6 0.000039672 -0.000011843 0.000014208 24 1 -0.000006822 -0.000015064 -0.000005870 25 8 0.000036656 0.000017113 -0.000040344 26 6 -0.000057941 0.000062355 0.000003906 27 6 -0.000001941 -0.000059720 -0.000011136 28 1 -0.000002604 0.000027428 0.000006781 29 1 0.000006937 -0.000031254 0.000003019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062355 RMS 0.000019150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044267 RMS 0.000009579 Search for a saddle point. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01973 0.00456 0.00704 0.00893 0.01492 Eigenvalues --- 0.01748 0.01948 0.02081 0.02182 0.02194 Eigenvalues --- 0.02202 0.02211 0.02215 0.02218 0.02221 Eigenvalues --- 0.02222 0.02225 0.03434 0.03526 0.03678 Eigenvalues --- 0.03770 0.04124 0.04399 0.04714 0.04981 Eigenvalues --- 0.06627 0.07039 0.07087 0.07888 0.08571 Eigenvalues --- 0.08661 0.10481 0.13156 0.13580 0.14829 Eigenvalues --- 0.15614 0.15820 0.15990 0.15999 0.16000 Eigenvalues --- 0.16000 0.16007 0.16517 0.21979 0.21998 Eigenvalues --- 0.22026 0.23576 0.24898 0.24999 0.25017 Eigenvalues --- 0.25218 0.31262 0.31525 0.34751 0.34861 Eigenvalues --- 0.35590 0.35592 0.35597 0.35897 0.35955 Eigenvalues --- 0.36096 0.36108 0.36130 0.36142 0.36149 Eigenvalues --- 0.36196 0.36478 0.41313 0.41728 0.42297 Eigenvalues --- 0.42722 0.42739 0.42763 0.45523 0.46803 Eigenvalues --- 0.46980 0.47222 0.47477 0.49463 1.00025 Eigenvalues --- 1.00572 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D28 1 0.54002 0.51866 0.19934 -0.19916 0.16009 D26 D6 D22 D9 D19 1 -0.15988 0.13881 -0.13728 0.13291 -0.13189 RFO step: Lambda0=3.425993829D-10 Lambda=-3.49000409D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00125800 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29798 0.00001 0.00000 0.00001 0.00001 2.29799 R2 2.66001 0.00001 0.00000 0.00002 0.00002 2.66003 R3 2.81321 -0.00002 0.00000 -0.00011 -0.00011 2.81311 R4 2.65859 -0.00000 0.00000 0.00002 0.00002 2.65861 R5 2.67736 -0.00001 0.00000 -0.00002 -0.00002 2.67734 R6 2.29768 0.00002 0.00000 0.00002 0.00002 2.29771 R7 2.81663 0.00000 0.00000 0.00002 0.00002 2.81665 R8 2.04596 -0.00000 0.00000 0.00000 0.00000 2.04597 R9 2.66055 0.00001 0.00000 0.00002 0.00002 2.66057 R10 3.92759 -0.00000 0.00000 0.00011 0.00011 3.92770 R11 2.04595 -0.00000 0.00000 -0.00001 -0.00001 2.04594 R12 3.95015 0.00002 0.00000 0.00060 0.00060 3.95075 R13 2.63860 -0.00001 0.00000 -0.00000 -0.00000 2.63859 R14 2.63982 0.00001 0.00000 0.00005 0.00005 2.63987 R15 2.63480 -0.00001 0.00000 -0.00004 -0.00004 2.63476 R16 2.04802 0.00000 0.00000 0.00000 0.00000 2.04802 R17 2.63779 0.00000 0.00000 0.00000 0.00000 2.63779 R18 2.05100 -0.00000 0.00000 0.00000 0.00000 2.05100 R19 2.63890 0.00000 0.00000 0.00001 0.00001 2.63891 R20 2.05087 -0.00000 0.00000 -0.00000 -0.00000 2.05087 R21 2.63314 -0.00000 0.00000 0.00000 0.00000 2.63314 R22 2.05107 0.00000 0.00000 0.00001 0.00001 2.05107 R23 2.04896 -0.00001 0.00000 -0.00003 -0.00003 2.04892 R24 2.04354 -0.00001 0.00000 -0.00003 -0.00003 2.04351 R25 2.68410 0.00002 0.00000 0.00004 0.00004 2.68414 R26 2.60704 -0.00001 0.00000 -0.00004 -0.00004 2.60700 R27 2.04654 -0.00000 0.00000 -0.00001 -0.00001 2.04653 R28 2.59532 -0.00001 0.00000 -0.00007 -0.00007 2.59524 R29 2.59304 0.00004 0.00000 0.00014 0.00014 2.59318 R30 2.68387 -0.00001 0.00000 -0.00010 -0.00010 2.68376 R31 2.04639 -0.00000 0.00000 -0.00002 -0.00002 2.04637 R32 2.04357 0.00000 0.00000 0.00002 0.00002 2.04359 A1 2.18636 -0.00001 0.00000 -0.00003 -0.00003 2.18634 A2 2.23789 0.00002 0.00000 0.00004 0.00004 2.23793 A3 1.85858 -0.00001 0.00000 -0.00002 -0.00002 1.85857 A4 1.93819 0.00001 0.00000 0.00002 0.00002 1.93821 A5 2.16917 -0.00003 0.00000 -0.00007 -0.00007 2.16910 A6 2.17207 0.00002 0.00000 0.00013 0.00013 2.17220 A7 2.18572 0.00002 0.00000 0.00010 0.00010 2.18583 A8 1.85956 -0.00001 0.00000 -0.00001 -0.00001 1.85955 A9 2.23765 -0.00001 0.00000 -0.00010 -0.00010 2.23755 A10 2.06930 0.00001 0.00000 0.00017 0.00017 2.06947 A11 1.88048 -0.00000 0.00000 -0.00003 -0.00004 1.88044 A12 1.67795 -0.00002 0.00000 -0.00006 -0.00006 1.67789 A13 2.19234 -0.00001 0.00000 -0.00026 -0.00026 2.19208 A14 1.76669 0.00002 0.00000 0.00025 0.00025 1.76694 A15 1.75488 0.00000 0.00000 0.00002 0.00002 1.75491 A16 1.88353 0.00001 0.00000 0.00006 0.00006 1.88359 A17 2.07032 0.00000 0.00000 -0.00001 -0.00001 2.07031 A18 1.67432 -0.00000 0.00000 0.00014 0.00014 1.67446 A19 2.19336 -0.00001 0.00000 -0.00015 -0.00015 2.19321 A20 1.74683 -0.00000 0.00000 -0.00005 -0.00005 1.74678 A21 1.76873 0.00001 0.00000 0.00010 0.00010 1.76883 A22 2.08915 -0.00003 0.00000 -0.00016 -0.00016 2.08899 A23 2.08610 0.00003 0.00000 0.00015 0.00015 2.08625 A24 2.10792 0.00000 0.00000 0.00000 0.00000 2.10792 A25 2.08240 0.00000 0.00000 0.00000 0.00000 2.08241 A26 2.08907 -0.00000 0.00000 0.00004 0.00004 2.08911 A27 2.11168 -0.00000 0.00000 -0.00005 -0.00005 2.11163 A28 2.10115 0.00000 0.00000 0.00003 0.00003 2.10119 A29 2.08545 -0.00000 0.00000 -0.00005 -0.00005 2.08539 A30 2.09657 0.00000 0.00000 0.00002 0.00002 2.09659 A31 2.09103 -0.00000 0.00000 -0.00004 -0.00004 2.09098 A32 2.09621 0.00000 0.00000 0.00003 0.00003 2.09624 A33 2.09595 0.00000 0.00000 0.00002 0.00002 2.09596 A34 2.09995 0.00000 0.00000 0.00005 0.00005 2.10000 A35 2.09692 -0.00000 0.00000 0.00000 0.00000 2.09692 A36 2.08630 -0.00000 0.00000 -0.00005 -0.00005 2.08625 A37 2.08382 -0.00001 0.00000 -0.00004 -0.00004 2.08378 A38 2.09002 0.00001 0.00000 0.00010 0.00010 2.09012 A39 2.10933 -0.00000 0.00000 -0.00005 -0.00005 2.10927 A40 2.18980 -0.00001 0.00000 -0.00005 -0.00005 2.18976 A41 2.23458 -0.00000 0.00000 0.00008 0.00008 2.23465 A42 1.84664 0.00001 0.00000 0.00009 0.00009 1.84673 A43 1.70547 0.00001 0.00000 0.00012 0.00012 1.70560 A44 1.85512 -0.00001 0.00000 -0.00020 -0.00020 1.85493 A45 1.60554 0.00000 0.00000 0.00003 0.00003 1.60557 A46 2.24630 0.00000 0.00000 -0.00003 -0.00003 2.24627 A47 1.89043 -0.00001 0.00000 -0.00006 -0.00006 1.89036 A48 2.01110 0.00000 0.00000 0.00012 0.00012 2.01122 A49 1.80468 -0.00001 0.00000 -0.00001 -0.00001 1.80468 A50 1.60675 -0.00001 0.00000 -0.00022 -0.00022 1.60653 A51 1.69394 0.00002 0.00000 0.00006 0.00006 1.69400 A52 1.85855 -0.00002 0.00000 -0.00050 -0.00050 1.85805 A53 1.89077 0.00000 0.00000 0.00008 0.00008 1.89086 A54 2.01147 0.00000 0.00000 0.00010 0.00010 2.01157 A55 2.24938 0.00000 0.00000 0.00018 0.00018 2.24956 A56 1.84768 -0.00000 0.00000 -0.00005 -0.00005 1.84763 A57 2.23426 0.00001 0.00000 0.00021 0.00021 2.23447 A58 2.18942 -0.00000 0.00000 0.00006 0.00006 2.18948 D1 3.07802 -0.00000 0.00000 0.00015 0.00015 3.07818 D2 -0.15320 0.00001 0.00000 0.00110 0.00110 -0.15210 D3 -0.09033 -0.00000 0.00000 0.00016 0.00016 -0.09017 D4 2.96163 0.00001 0.00000 0.00110 0.00110 2.96273 D5 -3.11037 0.00000 0.00000 -0.00009 -0.00009 -3.11046 D6 -0.47498 -0.00000 0.00000 -0.00030 -0.00030 -0.47527 D7 1.38161 0.00001 0.00000 -0.00010 -0.00010 1.38151 D8 0.05904 0.00000 0.00000 -0.00009 -0.00009 0.05895 D9 2.69443 -0.00000 0.00000 -0.00030 -0.00030 2.69413 D10 -1.73217 0.00001 0.00000 -0.00010 -0.00010 -1.73227 D11 -3.07865 0.00000 0.00000 -0.00024 -0.00024 -3.07889 D12 0.08532 -0.00000 0.00000 -0.00016 -0.00016 0.08516 D13 0.15275 -0.00001 0.00000 -0.00117 -0.00117 0.15158 D14 -2.96646 -0.00001 0.00000 -0.00109 -0.00109 -2.96755 D15 0.88576 -0.00002 0.00000 -0.00223 -0.00223 0.88353 D16 -2.24945 -0.00002 0.00000 -0.00227 -0.00227 -2.25172 D17 -2.35731 -0.00001 0.00000 -0.00117 -0.00117 -2.35849 D18 0.79067 -0.00000 0.00000 -0.00121 -0.00121 0.78945 D19 -2.67189 0.00001 0.00000 0.00041 0.00041 -2.67149 D20 -0.04534 0.00000 0.00000 0.00010 0.00010 -0.04523 D21 1.75520 0.00000 0.00000 0.00010 0.00010 1.75529 D22 0.49297 0.00001 0.00000 0.00048 0.00048 0.49345 D23 3.11952 -0.00000 0.00000 0.00018 0.00018 3.11970 D24 -1.36313 -0.00000 0.00000 0.00017 0.00017 -1.36296 D25 -0.00837 -0.00000 0.00000 -0.00001 -0.00001 -0.00838 D26 -2.59853 -0.00000 0.00000 0.00016 0.00016 -2.59837 D27 1.73104 -0.00001 0.00000 0.00014 0.00014 1.73119 D28 2.57209 -0.00000 0.00000 -0.00017 -0.00017 2.57192 D29 -0.01807 -0.00000 0.00000 -0.00000 -0.00000 -0.01807 D30 -1.97168 -0.00001 0.00000 -0.00002 -0.00002 -1.97170 D31 -1.75385 0.00001 0.00000 0.00006 0.00006 -1.75380 D32 1.93917 0.00001 0.00000 0.00022 0.00022 1.93939 D33 -0.01444 0.00001 0.00000 0.00021 0.00021 -0.01423 D34 3.12600 0.00001 0.00000 -0.00004 -0.00004 3.12595 D35 0.78401 0.00001 0.00000 0.00001 0.00001 0.78402 D36 -1.25856 0.00001 0.00000 -0.00009 -0.00009 -1.25865 D37 1.01816 0.00000 0.00000 -0.00026 -0.00026 1.01790 D38 -1.32383 -0.00000 0.00000 -0.00021 -0.00021 -1.32404 D39 2.91679 -0.00000 0.00000 -0.00031 -0.00031 2.91648 D40 -1.24817 0.00001 0.00000 -0.00009 -0.00009 -1.24826 D41 2.69302 0.00001 0.00000 -0.00003 -0.00003 2.69299 D42 0.65046 0.00000 0.00000 -0.00014 -0.00014 0.65032 D43 1.28880 -0.00000 0.00000 -0.00014 -0.00014 1.28867 D44 -3.09617 -0.00000 0.00000 -0.00008 -0.00008 -3.09625 D45 -0.75523 0.00000 0.00000 -0.00007 -0.00007 -0.75531 D46 -0.62111 -0.00001 0.00000 -0.00022 -0.00022 -0.62133 D47 1.27711 -0.00000 0.00000 -0.00017 -0.00017 1.27694 D48 -2.66514 -0.00000 0.00000 -0.00016 -0.00016 -2.66530 D49 -2.88606 0.00000 0.00000 -0.00008 -0.00008 -2.88615 D50 -0.98785 0.00000 0.00000 -0.00002 -0.00002 -0.98787 D51 1.35308 0.00001 0.00000 -0.00002 -0.00002 1.35307 D52 -3.12909 -0.00000 0.00000 -0.00013 -0.00013 -3.12922 D53 0.00388 -0.00000 0.00000 -0.00022 -0.00022 0.00366 D54 0.00604 -0.00000 0.00000 -0.00009 -0.00009 0.00595 D55 3.13900 -0.00000 0.00000 -0.00018 -0.00018 3.13883 D56 3.14132 0.00000 0.00000 0.00008 0.00008 3.14139 D57 -0.00618 -0.00000 0.00000 -0.00009 -0.00009 -0.00627 D58 0.00618 0.00000 0.00000 0.00004 0.00004 0.00622 D59 -3.14132 -0.00000 0.00000 -0.00013 -0.00013 -3.14145 D60 -0.01238 0.00000 0.00000 0.00006 0.00006 -0.01232 D61 3.13585 0.00000 0.00000 0.00010 0.00010 3.13594 D62 3.13796 0.00000 0.00000 0.00015 0.00015 3.13810 D63 0.00300 0.00000 0.00000 0.00018 0.00018 0.00318 D64 0.00648 0.00000 0.00000 0.00003 0.00003 0.00651 D65 -3.13456 -0.00000 0.00000 -0.00003 -0.00003 -3.13459 D66 3.14140 0.00000 0.00000 -0.00001 -0.00001 3.14139 D67 0.00036 -0.00000 0.00000 -0.00007 -0.00007 0.00029 D68 0.00593 -0.00000 0.00000 -0.00008 -0.00008 0.00585 D69 3.14095 -0.00000 0.00000 -0.00007 -0.00007 3.14089 D70 -3.13622 0.00000 0.00000 -0.00002 -0.00002 -3.13624 D71 -0.00119 0.00000 0.00000 -0.00001 -0.00001 -0.00120 D72 -0.01217 -0.00000 0.00000 0.00005 0.00005 -0.01212 D73 3.13539 0.00000 0.00000 0.00021 0.00021 3.13561 D74 3.13595 -0.00000 0.00000 0.00003 0.00003 3.13598 D75 0.00033 0.00000 0.00000 0.00020 0.00020 0.00053 D76 -1.64086 -0.00001 0.00000 -0.00088 -0.00088 -1.64175 D77 0.42070 -0.00001 0.00000 -0.00105 -0.00105 0.41964 D78 2.98966 -0.00001 0.00000 -0.00095 -0.00095 2.98871 D79 1.34456 -0.00001 0.00000 -0.00013 -0.00013 1.34443 D80 -2.87707 -0.00001 0.00000 -0.00030 -0.00030 -2.87737 D81 -0.30811 -0.00002 0.00000 -0.00019 -0.00020 -0.30830 D82 2.98148 0.00001 0.00000 0.00105 0.00105 2.98253 D83 -0.00086 -0.00000 0.00000 -0.00040 -0.00040 -0.00126 D84 0.00142 0.00001 0.00000 0.00028 0.00028 0.00170 D85 -2.98092 -0.00000 0.00000 -0.00117 -0.00117 -2.98208 D86 -1.23560 -0.00001 0.00000 -0.00016 -0.00016 -1.23576 D87 0.48882 0.00001 0.00000 -0.00002 -0.00002 0.48880 D88 -3.13915 -0.00000 0.00000 0.00002 0.00002 -3.13913 D89 1.22480 0.00001 0.00000 0.00015 0.00015 1.22495 D90 -0.48787 -0.00001 0.00000 0.00016 0.00016 -0.48772 D91 3.13290 -0.00002 0.00000 -0.00050 -0.00050 3.13240 D92 -1.34406 0.00000 0.00000 -0.00009 -0.00009 -1.34415 D93 1.64356 0.00001 0.00000 0.00133 0.00133 1.64489 D94 0.30599 -0.00001 0.00000 -0.00030 -0.00030 0.30569 D95 -2.98957 0.00001 0.00000 0.00112 0.00112 -2.98845 D96 2.88227 0.00001 0.00000 0.00045 0.00045 2.88272 D97 -0.41329 0.00002 0.00000 0.00187 0.00187 -0.41142 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004624 0.001800 NO RMS Displacement 0.001258 0.001200 NO Predicted change in Energy=-1.743279D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046756 -0.065364 -0.007846 2 8 0 -0.036515 -0.045251 1.207991 3 7 0 1.095543 -0.093353 -0.829907 4 6 0 0.739081 -0.194708 -2.187096 5 8 0 1.521342 -0.300953 -3.111854 6 6 0 -0.748163 -0.113215 -2.242539 7 1 0 -1.262528 -0.590637 -3.066972 8 6 0 -1.222747 -0.027618 -0.919793 9 1 0 -2.168786 -0.414174 -0.562370 10 6 0 2.421364 0.075290 -0.359762 11 6 0 2.875059 -0.687128 0.718425 12 6 0 4.176420 -0.504173 1.184186 13 6 0 5.022635 0.420737 0.570276 14 6 0 4.560540 1.172774 -0.511842 15 6 0 3.257227 1.009163 -0.976776 16 1 0 2.887757 1.592457 -1.812743 17 1 0 5.213613 1.893970 -0.992910 18 1 0 6.036863 0.554767 0.932480 19 1 0 4.530219 -1.091567 2.025475 20 1 0 2.210906 -1.404827 1.185715 21 6 0 -2.253850 1.993644 -2.894459 22 1 0 -2.840513 1.863392 -3.793482 23 6 0 -0.840217 1.884197 -2.809828 24 1 0 -0.103083 2.011663 -3.592913 25 8 0 -0.448699 2.306071 -1.562908 26 6 0 -1.540649 2.033821 -0.777666 27 6 0 -2.702101 2.087937 -1.593160 28 1 0 -3.721938 2.049809 -1.235458 29 1 0 -1.432317 2.289514 0.269015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216046 0.000000 3 N 1.407627 2.331715 0.000000 4 C 2.320215 3.485756 1.406876 0.000000 5 O 3.485584 4.599278 2.330598 1.215894 0.000000 6 C 2.342672 3.523807 2.322752 1.490506 2.437542 7 H 3.333506 4.480609 3.288199 2.222022 2.799262 8 C 1.488632 2.436169 2.320963 2.341526 3.522764 9 H 2.220850 2.795865 3.290949 3.338201 4.486617 10 C 2.497048 2.917799 1.416785 2.498425 2.919864 11 C 3.074258 3.021414 2.432402 3.639633 4.080774 12 C 4.410069 4.237924 3.703666 4.824584 5.054373 13 C 5.125354 5.120433 4.200816 5.131346 5.132053 14 C 4.797309 5.057107 3.702762 4.390903 4.262470 15 C 3.606901 4.090688 2.431047 3.042242 3.047663 16 H 3.823269 4.512016 2.649519 2.819735 2.672036 17 H 5.699195 6.014016 4.575426 5.080363 4.789621 18 H 6.187019 6.109162 5.286087 6.193542 6.121995 19 H 5.112357 4.755851 4.576750 5.737843 6.005877 20 H 2.883711 2.626756 2.650798 3.873824 4.490338 21 C 4.176518 5.089573 4.453803 3.774503 4.423178 22 H 5.084901 6.043182 5.301336 4.430547 4.916786 23 C 3.504493 4.528971 3.402640 2.683994 3.231573 24 H 4.143660 5.223409 3.674507 2.748388 2.866770 25 O 2.864171 3.657388 2.946049 2.838014 3.616195 26 C 2.689036 3.244656 3.387788 3.485685 4.502821 27 C 3.768392 4.416139 4.445523 4.171925 5.084358 28 H 4.414515 4.893062 5.288263 5.083715 6.044744 29 H 2.746248 2.877684 3.643591 4.113247 5.183136 6 7 8 9 10 6 C 0.000000 7 H 1.082679 0.000000 8 C 1.407911 2.220124 0.000000 9 H 2.220746 2.669358 1.082666 0.000000 10 C 3.691380 4.619904 3.688329 4.620617 0.000000 11 C 4.714278 5.608758 4.462143 5.211076 1.396283 12 C 6.012221 6.903765 5.814192 6.581808 2.408271 13 C 6.441983 7.331830 6.436313 7.327790 2.784046 14 C 5.729870 6.598972 5.920623 6.914100 2.409081 15 C 4.347992 5.230341 4.598731 5.624876 1.396958 16 H 4.039053 4.854261 4.507576 5.581991 2.151854 17 H 6.413512 7.239849 6.717483 7.746787 3.391921 18 H 7.520873 8.401707 7.514787 8.396791 3.869318 19 H 6.858165 7.729157 6.550054 7.213354 3.390896 20 H 4.709276 5.550946 4.256741 4.818600 2.150241 21 C 2.670383 2.773262 3.007986 3.353127 5.653530 22 H 3.269607 3.006678 3.801471 4.009814 6.532618 23 C 2.078448 2.523742 2.715438 3.478315 4.462386 24 H 2.598989 2.897049 3.543711 4.397272 4.536038 25 O 2.530716 3.363843 2.541428 3.370387 3.828996 26 C 2.717287 3.493716 2.090644 2.536451 4.439374 27 C 3.014073 3.379237 2.667862 2.758171 5.641092 28 H 3.812639 4.046615 3.265165 2.989404 6.511968 29 H 3.542467 4.410545 2.612716 2.922929 4.488765 11 12 13 14 15 11 C 0.000000 12 C 1.394255 0.000000 13 C 2.421033 1.395860 0.000000 14 C 2.795289 2.415825 1.396449 0.000000 15 C 2.428408 2.793718 2.419976 1.393398 0.000000 16 H 3.406389 3.877898 3.407259 2.160250 1.084242 17 H 3.880667 3.400972 2.156488 1.085382 2.147229 18 H 3.403694 2.155449 1.085272 2.155813 3.402663 19 H 2.147442 1.085345 2.155723 3.400903 3.879058 20 H 1.083766 2.162041 3.408411 3.878982 3.405657 21 C 6.822402 8.013912 8.211313 7.265438 5.917658 22 H 7.715583 8.922998 9.107839 8.125374 6.770965 23 C 5.732675 6.842741 6.923862 5.912279 4.573272 24 H 5.894102 6.889430 6.792361 5.652089 4.375027 25 O 5.021064 6.069243 6.167694 5.242287 3.969811 26 C 5.398178 6.555544 6.891712 6.167380 4.910110 27 C 6.644481 7.857909 8.193385 7.399508 6.087468 28 H 7.404650 8.646476 9.076459 8.360158 7.061062 29 H 5.255079 6.332468 6.726774 6.145826 5.018278 16 17 18 19 20 16 H 0.000000 17 H 2.484480 0.000000 18 H 4.304640 2.485626 0.000000 19 H 4.963224 4.300129 2.484962 0.000000 20 H 4.293319 4.964344 4.306052 2.486471 0.000000 21 C 5.269457 7.706414 9.244012 8.930166 6.937685 22 H 6.067109 8.527197 10.141747 9.844782 7.809641 23 C 3.870023 6.320613 7.941442 7.815172 6.007612 24 H 3.505690 5.919554 7.765351 7.916048 6.313655 25 O 3.421052 5.705830 7.166348 7.014988 5.329089 26 C 4.569132 6.759138 7.907648 7.381131 5.454661 27 C 5.616068 7.940809 9.224910 8.689661 6.637709 28 H 6.650600 8.940200 10.107883 9.412758 7.279782 29 H 4.845889 6.776230 7.696635 7.075923 5.268924 21 22 23 24 25 21 C 0.000000 22 H 1.081380 0.000000 23 C 1.420386 2.229168 0.000000 24 H 2.261406 2.748770 1.082975 0.000000 25 O 2.264776 3.300334 1.373344 2.080155 0.000000 26 C 2.234073 3.288440 2.154687 3.161123 1.372254 27 C 1.379565 2.216076 2.233473 3.280201 2.264138 28 H 2.216015 2.712038 3.287915 4.319162 3.299544 29 H 3.281772 4.320704 3.161351 4.093721 2.079356 26 27 28 29 26 C 0.000000 27 C 1.420186 0.000000 28 H 2.228867 1.081421 0.000000 29 H 1.082893 2.262893 2.750138 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325894 1.388681 0.393051 2 8 0 0.115222 2.433785 -0.045061 3 7 0 0.422236 0.214753 0.601880 4 6 0 -0.366234 -0.788176 1.194964 5 8 0 0.035218 -1.881561 1.543882 6 6 0 -1.753936 -0.249192 1.268367 7 1 0 -2.412907 -0.619452 2.043518 8 6 0 -1.728814 1.069127 0.774791 9 1 0 -2.375399 1.875859 1.096159 10 6 0 1.757827 0.031535 0.166099 11 6 0 2.722153 0.995154 0.467961 12 6 0 4.030857 0.814143 0.022456 13 6 0 4.377831 -0.325431 -0.705146 14 6 0 3.406725 -1.286099 -0.995216 15 6 0 2.092342 -1.109004 -0.567905 16 1 0 1.330293 -1.846679 -0.793069 17 1 0 3.670288 -2.173965 -1.561151 18 1 0 5.399358 -0.464786 -1.044083 19 1 0 4.781480 1.564015 0.250995 20 1 0 2.442829 1.874626 1.036341 21 6 0 -3.812447 -0.789164 -0.344675 22 1 0 -4.639243 -1.292019 0.137950 23 6 0 -2.475024 -1.264778 -0.395533 24 1 0 -2.114494 -2.282382 -0.309885 25 8 0 -1.763933 -0.461946 -1.253369 26 6 0 -2.414329 0.743729 -1.173280 27 6 0 -3.773005 0.497303 -0.841311 28 1 0 -4.562189 1.236664 -0.839277 29 1 0 -1.996040 1.535650 -1.782010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0042095 0.3012510 0.2779696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.1523613243 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.33D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000345 -0.000003 -0.000025 Ang= -0.04 deg. 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. SCF Done: E(RHF) = -815.733169338 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15248146D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20130710637 words. Actual scratch disk usage= 15937255533 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386409689D+00 E2= -0.3915078126D+00 alpha-beta T2 = 0.6883859475D+00 E2= -0.2081328706D+01 beta-beta T2 = 0.1386409689D+00 E2= -0.3915078126D+00 ANorm= 0.1402022783D+01 E2 = -0.2864344331D+01 EUMP2 = -0.81859751366877D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.00D-04 Max=2.00D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.48D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.23D-06 Max=9.66D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.37D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.48D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=5.04D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.11D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-08 Max=5.73D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.96D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.36D-09 Max=9.07D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-09 Max=3.00D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.41D-10 Max=1.99D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.84D-10 Max=6.24D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.20D-11 Max=2.94D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.69D-11 Max=8.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017218 0.000014938 -0.000014112 2 8 -0.000007992 -0.000006948 0.000012099 3 7 0.000015248 0.000016605 -0.000031569 4 6 -0.000011603 0.000014305 0.000027794 5 8 0.000005891 -0.000006911 -0.000000686 6 6 -0.000015032 0.000014350 0.000003711 7 1 0.000008600 -0.000009448 0.000002497 8 6 0.000001037 -0.000041854 -0.000004998 9 1 -0.000006553 0.000003043 -0.000007445 10 6 -0.000000270 -0.000000675 -0.000008514 11 6 0.000004479 -0.000010377 0.000016664 12 6 0.000005974 0.000009638 -0.000010588 13 6 -0.000003434 0.000001375 0.000000377 14 6 0.000000868 -0.000003150 0.000003365 15 6 -0.000000497 -0.000006100 0.000006698 16 1 0.000000334 0.000000218 0.000001595 17 1 0.000000043 -0.000001295 0.000000477 18 1 -0.000000348 0.000000189 -0.000000152 19 1 0.000000861 0.000001271 0.000000575 20 1 0.000006587 0.000003315 -0.000004136 21 6 -0.000008376 0.000016372 -0.000020077 22 1 -0.000001907 -0.000010104 -0.000003683 23 6 -0.000010398 -0.000008778 0.000006777 24 1 -0.000003813 -0.000002338 -0.000003673 25 8 0.000003800 -0.000010302 0.000019549 26 6 0.000006200 0.000020135 0.000007335 27 6 0.000011478 0.000014806 0.000002386 28 1 0.000008507 -0.000009569 -0.000001208 29 1 0.000007536 -0.000002710 -0.000001059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041854 RMS 0.000010617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029150 RMS 0.000006679 Search for a saddle point. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01989 0.00445 0.00601 0.00983 0.01522 Eigenvalues --- 0.01706 0.01942 0.02076 0.02182 0.02194 Eigenvalues --- 0.02202 0.02211 0.02216 0.02217 0.02222 Eigenvalues --- 0.02222 0.02227 0.03450 0.03513 0.03695 Eigenvalues --- 0.03771 0.04126 0.04417 0.04687 0.04980 Eigenvalues --- 0.06628 0.06951 0.07083 0.07731 0.08562 Eigenvalues --- 0.08680 0.10483 0.13171 0.13586 0.14819 Eigenvalues --- 0.15617 0.15820 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16008 0.16542 0.21974 0.21999 Eigenvalues --- 0.22030 0.23580 0.24902 0.25001 0.25026 Eigenvalues --- 0.25253 0.31272 0.31524 0.34748 0.34864 Eigenvalues --- 0.35590 0.35592 0.35597 0.35898 0.35956 Eigenvalues --- 0.36096 0.36109 0.36130 0.36142 0.36151 Eigenvalues --- 0.36199 0.36473 0.41315 0.41732 0.42295 Eigenvalues --- 0.42723 0.42738 0.42769 0.45488 0.46805 Eigenvalues --- 0.46982 0.47222 0.47481 0.49461 0.99992 Eigenvalues --- 1.00567 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D26 1 0.54647 0.51460 0.19998 -0.19700 -0.15974 D28 D6 D94 D22 D9 1 0.15712 0.13495 -0.13275 -0.13083 0.13027 RFO step: Lambda0=7.067512242D-09 Lambda=-7.69396642D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041861 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29799 0.00001 0.00000 0.00001 0.00001 2.29801 R2 2.66003 0.00002 0.00000 0.00003 0.00003 2.66006 R3 2.81311 -0.00001 0.00000 -0.00000 -0.00000 2.81310 R4 2.65861 -0.00002 0.00000 -0.00005 -0.00005 2.65856 R5 2.67734 0.00001 0.00000 0.00002 0.00002 2.67736 R6 2.29771 0.00000 0.00000 0.00000 0.00000 2.29771 R7 2.81665 -0.00000 0.00000 0.00002 0.00002 2.81667 R8 2.04597 -0.00000 0.00000 -0.00000 -0.00000 2.04596 R9 2.66057 -0.00002 0.00000 0.00002 0.00002 2.66059 R10 3.92770 -0.00000 0.00000 -0.00045 -0.00045 3.92724 R11 2.04594 0.00000 0.00000 0.00001 0.00001 2.04595 R12 3.95075 0.00001 0.00000 -0.00032 -0.00032 3.95043 R13 2.63859 0.00001 0.00000 0.00002 0.00002 2.63862 R14 2.63987 -0.00000 0.00000 -0.00001 -0.00001 2.63986 R15 2.63476 0.00000 0.00000 0.00001 0.00001 2.63477 R16 2.04802 -0.00001 0.00000 -0.00002 -0.00002 2.04800 R17 2.63779 -0.00001 0.00000 -0.00002 -0.00002 2.63778 R18 2.05100 0.00000 0.00000 0.00000 0.00000 2.05101 R19 2.63891 -0.00001 0.00000 -0.00002 -0.00002 2.63889 R20 2.05087 -0.00000 0.00000 -0.00000 -0.00000 2.05087 R21 2.63314 -0.00000 0.00000 -0.00001 -0.00001 2.63313 R22 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R23 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R24 2.04351 0.00001 0.00000 0.00001 0.00001 2.04352 R25 2.68414 -0.00000 0.00000 0.00004 0.00004 2.68418 R26 2.60700 0.00001 0.00000 -0.00001 -0.00001 2.60699 R27 2.04653 -0.00000 0.00000 0.00000 0.00000 2.04653 R28 2.59524 0.00001 0.00000 0.00006 0.00006 2.59531 R29 2.59318 -0.00001 0.00000 -0.00001 -0.00001 2.59318 R30 2.68376 -0.00000 0.00000 0.00006 0.00006 2.68383 R31 2.04637 -0.00000 0.00000 0.00000 0.00000 2.04637 R32 2.04359 -0.00001 0.00000 -0.00001 -0.00001 2.04358 A1 2.18634 0.00001 0.00000 0.00003 0.00003 2.18636 A2 2.23793 -0.00001 0.00000 -0.00003 -0.00003 2.23790 A3 1.85857 0.00000 0.00000 0.00000 0.00000 1.85857 A4 1.93821 -0.00001 0.00000 -0.00003 -0.00003 1.93818 A5 2.16910 0.00002 0.00000 0.00006 0.00006 2.16916 A6 2.17220 -0.00001 0.00000 -0.00004 -0.00004 2.17216 A7 2.18583 -0.00001 0.00000 -0.00004 -0.00004 2.18579 A8 1.85955 0.00001 0.00000 0.00004 0.00004 1.85959 A9 2.23755 -0.00000 0.00000 -0.00000 -0.00000 2.23755 A10 2.06947 0.00000 0.00000 -0.00004 -0.00004 2.06943 A11 1.88044 -0.00000 0.00000 -0.00003 -0.00003 1.88041 A12 1.67789 -0.00001 0.00000 -0.00009 -0.00009 1.67780 A13 2.19208 -0.00000 0.00000 0.00002 0.00002 2.19210 A14 1.76694 0.00000 0.00000 0.00010 0.00010 1.76704 A15 1.75491 0.00001 0.00000 0.00005 0.00005 1.75496 A16 1.88359 0.00000 0.00000 -0.00000 -0.00000 1.88359 A17 2.07031 0.00001 0.00000 0.00005 0.00005 2.07036 A18 1.67446 -0.00002 0.00000 -0.00020 -0.00020 1.67426 A19 2.19321 -0.00000 0.00000 -0.00004 -0.00004 2.19317 A20 1.74678 -0.00000 0.00000 -0.00004 -0.00004 1.74674 A21 1.76883 0.00001 0.00000 0.00018 0.00018 1.76901 A22 2.08899 0.00003 0.00000 0.00010 0.00010 2.08909 A23 2.08625 -0.00002 0.00000 -0.00007 -0.00007 2.08618 A24 2.10792 -0.00001 0.00000 -0.00002 -0.00002 2.10790 A25 2.08241 -0.00000 0.00000 -0.00001 -0.00001 2.08239 A26 2.08911 0.00000 0.00000 0.00001 0.00001 2.08912 A27 2.11163 0.00000 0.00000 0.00001 0.00001 2.11164 A28 2.10119 0.00001 0.00000 0.00002 0.00002 2.10121 A29 2.08539 -0.00000 0.00000 -0.00000 -0.00000 2.08539 A30 2.09659 -0.00000 0.00000 -0.00002 -0.00002 2.09657 A31 2.09098 -0.00000 0.00000 -0.00001 -0.00001 2.09098 A32 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A33 2.09596 0.00000 0.00000 0.00000 0.00000 2.09597 A34 2.10000 0.00000 0.00000 -0.00001 -0.00001 2.09999 A35 2.09692 -0.00000 0.00000 -0.00000 -0.00000 2.09692 A36 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A37 2.08378 0.00001 0.00000 0.00003 0.00003 2.08381 A38 2.09012 -0.00000 0.00000 -0.00002 -0.00002 2.09009 A39 2.10927 -0.00000 0.00000 -0.00001 -0.00001 2.10927 A40 2.18976 0.00000 0.00000 0.00002 0.00002 2.18977 A41 2.23465 0.00001 0.00000 0.00001 0.00001 2.23466 A42 1.84673 -0.00001 0.00000 -0.00005 -0.00005 1.84668 A43 1.70560 0.00001 0.00000 0.00018 0.00018 1.70578 A44 1.85493 -0.00000 0.00000 -0.00001 -0.00001 1.85491 A45 1.60557 -0.00001 0.00000 -0.00002 -0.00002 1.60555 A46 2.24627 -0.00001 0.00000 -0.00009 -0.00009 2.24618 A47 1.89036 0.00001 0.00000 0.00001 0.00001 1.89038 A48 2.01122 0.00000 0.00000 -0.00000 -0.00000 2.01122 A49 1.80468 -0.00000 0.00000 -0.00005 -0.00005 1.80462 A50 1.60653 -0.00000 0.00000 0.00012 0.00012 1.60665 A51 1.69400 0.00000 0.00000 -0.00004 -0.00004 1.69396 A52 1.85805 -0.00000 0.00000 0.00008 0.00008 1.85813 A53 1.89086 -0.00000 0.00000 -0.00003 -0.00003 1.89082 A54 2.01157 -0.00000 0.00000 -0.00005 -0.00005 2.01152 A55 2.24956 0.00000 0.00000 -0.00000 -0.00000 2.24956 A56 1.84763 0.00001 0.00000 0.00003 0.00003 1.84765 A57 2.23447 -0.00000 0.00000 -0.00003 -0.00003 2.23444 A58 2.18948 -0.00001 0.00000 -0.00003 -0.00003 2.18945 D1 3.07818 -0.00000 0.00000 -0.00028 -0.00028 3.07790 D2 -0.15210 -0.00000 0.00000 -0.00029 -0.00029 -0.15239 D3 -0.09017 -0.00000 0.00000 -0.00027 -0.00027 -0.09044 D4 2.96273 -0.00000 0.00000 -0.00027 -0.00027 2.96245 D5 -3.11046 -0.00000 0.00000 0.00033 0.00033 -3.11013 D6 -0.47527 0.00000 0.00000 0.00033 0.00033 -0.47495 D7 1.38151 0.00001 0.00000 0.00044 0.00044 1.38195 D8 0.05895 0.00000 0.00000 0.00031 0.00031 0.05926 D9 2.69413 0.00000 0.00000 0.00031 0.00031 2.69444 D10 -1.73227 0.00001 0.00000 0.00042 0.00042 -1.73185 D11 -3.07889 0.00000 0.00000 0.00010 0.00010 -3.07879 D12 0.08516 0.00000 0.00000 0.00012 0.00012 0.08529 D13 0.15158 0.00000 0.00000 0.00010 0.00010 0.15168 D14 -2.96755 0.00000 0.00000 0.00013 0.00013 -2.96743 D15 0.88353 0.00000 0.00000 0.00010 0.00010 0.88363 D16 -2.25172 0.00000 0.00000 0.00012 0.00012 -2.25160 D17 -2.35849 0.00000 0.00000 0.00009 0.00009 -2.35839 D18 0.78945 0.00000 0.00000 0.00011 0.00011 0.78956 D19 -2.67149 -0.00000 0.00000 0.00014 0.00014 -2.67134 D20 -0.04523 -0.00000 0.00000 0.00008 0.00008 -0.04516 D21 1.75529 -0.00000 0.00000 0.00009 0.00009 1.75539 D22 0.49345 -0.00000 0.00000 0.00017 0.00017 0.49362 D23 3.11970 -0.00000 0.00000 0.00011 0.00011 3.11980 D24 -1.36296 -0.00000 0.00000 0.00012 0.00012 -1.36284 D25 -0.00838 0.00000 0.00000 -0.00024 -0.00024 -0.00862 D26 -2.59837 -0.00001 0.00000 -0.00027 -0.00027 -2.59865 D27 1.73119 -0.00002 0.00000 -0.00046 -0.00046 1.73072 D28 2.57192 0.00000 0.00000 -0.00033 -0.00033 2.57159 D29 -0.01807 -0.00001 0.00000 -0.00037 -0.00037 -0.01844 D30 -1.97170 -0.00002 0.00000 -0.00056 -0.00056 -1.97226 D31 -1.75380 0.00001 0.00000 -0.00015 -0.00015 -1.75395 D32 1.93939 0.00000 0.00000 -0.00019 -0.00019 1.93921 D33 -0.01423 -0.00001 0.00000 -0.00038 -0.00038 -0.01461 D34 3.12595 0.00000 0.00000 0.00041 0.00041 3.12637 D35 0.78402 0.00000 0.00000 0.00042 0.00042 0.78444 D36 -1.25865 0.00001 0.00000 0.00043 0.00043 -1.25822 D37 1.01790 0.00000 0.00000 0.00045 0.00045 1.01835 D38 -1.32404 0.00000 0.00000 0.00046 0.00046 -1.32357 D39 2.91648 0.00001 0.00000 0.00048 0.00048 2.91695 D40 -1.24826 -0.00000 0.00000 0.00037 0.00037 -1.24789 D41 2.69299 0.00000 0.00000 0.00038 0.00038 2.69337 D42 0.65032 0.00000 0.00000 0.00039 0.00039 0.65071 D43 1.28867 -0.00000 0.00000 0.00032 0.00032 1.28899 D44 -3.09625 -0.00000 0.00000 0.00030 0.00030 -3.09595 D45 -0.75531 0.00000 0.00000 0.00031 0.00031 -0.75499 D46 -0.62133 0.00000 0.00000 0.00037 0.00037 -0.62096 D47 1.27694 -0.00000 0.00000 0.00035 0.00035 1.27729 D48 -2.66530 0.00000 0.00000 0.00036 0.00036 -2.66494 D49 -2.88615 0.00000 0.00000 0.00036 0.00036 -2.88579 D50 -0.98787 -0.00000 0.00000 0.00034 0.00034 -0.98753 D51 1.35307 0.00000 0.00000 0.00035 0.00035 1.35342 D52 -3.12922 0.00000 0.00000 0.00003 0.00003 -3.12919 D53 0.00366 0.00000 0.00000 0.00006 0.00006 0.00372 D54 0.00595 0.00000 0.00000 0.00002 0.00002 0.00596 D55 3.13883 0.00000 0.00000 0.00004 0.00004 3.13887 D56 3.14139 -0.00000 0.00000 -0.00002 -0.00002 3.14137 D57 -0.00627 0.00000 0.00000 0.00000 0.00000 -0.00627 D58 0.00622 -0.00000 0.00000 -0.00001 -0.00001 0.00621 D59 -3.14145 0.00000 0.00000 0.00002 0.00002 -3.14143 D60 -0.01232 -0.00000 0.00000 -0.00000 -0.00000 -0.01232 D61 3.13594 -0.00000 0.00000 -0.00002 -0.00002 3.13592 D62 3.13810 -0.00000 0.00000 -0.00003 -0.00003 3.13807 D63 0.00318 -0.00000 0.00000 -0.00004 -0.00004 0.00314 D64 0.00651 -0.00000 0.00000 -0.00002 -0.00002 0.00649 D65 -3.13459 -0.00000 0.00000 0.00000 0.00000 -3.13459 D66 3.14139 -0.00000 0.00000 -0.00000 -0.00000 3.14138 D67 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D68 0.00585 0.00000 0.00000 0.00003 0.00003 0.00588 D69 3.14089 0.00000 0.00000 0.00002 0.00002 3.14091 D70 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13624 D71 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D72 -0.01212 -0.00000 0.00000 -0.00002 -0.00002 -0.01214 D73 3.13561 -0.00000 0.00000 -0.00004 -0.00004 3.13557 D74 3.13598 -0.00000 0.00000 -0.00001 -0.00001 3.13597 D75 0.00053 -0.00000 0.00000 -0.00003 -0.00003 0.00049 D76 -1.64175 0.00000 0.00000 0.00015 0.00015 -1.64160 D77 0.41964 0.00000 0.00000 0.00026 0.00026 0.41990 D78 2.98871 0.00001 0.00000 0.00011 0.00011 2.98882 D79 1.34443 -0.00000 0.00000 -0.00004 -0.00004 1.34439 D80 -2.87737 -0.00000 0.00000 0.00007 0.00007 -2.87730 D81 -0.30830 0.00000 0.00000 -0.00008 -0.00008 -0.30838 D82 2.98253 -0.00001 0.00000 -0.00022 -0.00022 2.98231 D83 -0.00126 0.00000 0.00000 0.00004 0.00004 -0.00122 D84 0.00170 0.00000 0.00000 -0.00003 -0.00003 0.00168 D85 -2.98208 0.00001 0.00000 0.00024 0.00024 -2.98185 D86 -1.23576 -0.00001 0.00000 -0.00003 -0.00003 -1.23579 D87 0.48880 0.00000 0.00000 0.00016 0.00016 0.48896 D88 -3.13913 0.00000 0.00000 0.00000 0.00000 -3.13913 D89 1.22495 0.00000 0.00000 -0.00017 -0.00017 1.22478 D90 -0.48772 0.00000 0.00000 -0.00016 -0.00016 -0.48788 D91 3.13240 -0.00000 0.00000 -0.00003 -0.00003 3.13237 D92 -1.34415 0.00001 0.00000 0.00002 0.00002 -1.34413 D93 1.64489 -0.00000 0.00000 -0.00024 -0.00024 1.64466 D94 0.30569 0.00000 0.00000 0.00013 0.00013 0.30583 D95 -2.98845 -0.00001 0.00000 -0.00013 -0.00013 -2.98857 D96 2.88272 0.00000 0.00000 -0.00005 -0.00005 2.88267 D97 -0.41142 -0.00000 0.00000 -0.00031 -0.00031 -0.41173 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002194 0.001800 NO RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.493605D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047040 -0.065713 -0.007886 2 8 0 -0.036936 -0.045942 1.207963 3 7 0 1.095338 -0.093547 -0.829865 4 6 0 0.738962 -0.194862 -2.187054 5 8 0 1.521313 -0.301077 -3.111742 6 6 0 -0.748284 -0.113336 -2.242642 7 1 0 -1.262550 -0.590857 -3.067077 8 6 0 -1.222951 -0.027654 -0.919921 9 1 0 -2.169140 -0.413971 -0.562628 10 6 0 2.421147 0.075202 -0.359686 11 6 0 2.875056 -0.687254 0.718400 12 6 0 4.176407 -0.504064 1.184112 13 6 0 5.022404 0.421087 0.570282 14 6 0 4.560114 1.173131 -0.511736 15 6 0 3.256812 1.009302 -0.976617 16 1 0 2.887176 1.592628 -1.812487 17 1 0 5.213022 1.894503 -0.992760 18 1 0 6.036620 0.555284 0.932458 19 1 0 4.530374 -1.091465 2.025326 20 1 0 2.211096 -1.405162 1.185620 21 6 0 -2.253663 1.993825 -2.894344 22 1 0 -2.840612 1.863606 -3.793193 23 6 0 -0.840035 1.883815 -2.810023 24 1 0 -0.103092 2.011027 -3.593330 25 8 0 -0.448035 2.305691 -1.563220 26 6 0 -1.539862 2.033763 -0.777703 27 6 0 -2.701518 2.088350 -1.592932 28 1 0 -3.721262 2.050442 -1.234966 29 1 0 -1.431156 2.289483 0.268935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216052 0.000000 3 N 1.407641 2.331749 0.000000 4 C 2.320183 3.485733 1.406852 0.000000 5 O 3.485549 4.599248 2.330555 1.215896 0.000000 6 C 2.342679 3.523810 2.322772 1.490515 2.437550 7 H 3.333450 4.480517 3.288172 2.222004 2.799261 8 C 1.488630 2.436156 2.320973 2.341514 3.522758 9 H 2.220884 2.795841 3.291033 3.338236 4.486666 10 C 2.497112 2.917939 1.416797 2.498391 2.919778 11 C 3.074484 3.021696 2.432490 3.639645 4.080654 12 C 4.410274 4.238243 3.703730 4.824562 5.054215 13 C 5.125477 5.120710 4.200846 5.131293 5.131906 14 C 4.797340 5.057308 3.702749 4.390820 4.262351 15 C 3.606874 4.090807 2.431004 3.042160 3.047591 16 H 3.823127 4.512035 2.649418 2.819618 2.672034 17 H 5.699183 6.014197 4.575391 5.080256 4.789507 18 H 6.187148 6.109456 5.286117 6.193485 6.121838 19 H 5.112616 4.756209 4.576836 5.737844 6.005716 20 H 2.884053 2.627095 2.650930 3.873879 4.490226 21 C 4.176423 5.089543 4.453650 3.774441 4.423153 22 H 5.084768 6.043057 5.301270 4.430612 4.916973 23 C 3.504493 4.529144 3.402448 2.683695 3.231215 24 H 4.143839 5.223784 3.674535 2.748202 2.866434 25 O 2.864161 3.657682 2.945531 2.837410 3.615452 26 C 2.688667 3.244507 3.387100 3.485122 4.502223 27 C 3.768104 4.415904 4.445116 4.171683 5.084137 28 H 4.414039 4.892544 5.287762 5.083449 6.044545 29 H 2.745789 2.877470 3.642714 4.112574 5.182379 6 7 8 9 10 6 C 0.000000 7 H 1.082677 0.000000 8 C 1.407921 2.220145 0.000000 9 H 2.220735 2.669356 1.082669 0.000000 10 C 3.691391 4.619873 3.688346 4.620737 0.000000 11 C 4.714419 5.608825 4.462379 5.211490 1.396295 12 C 6.012312 6.903796 5.814378 6.582186 2.408277 13 C 6.441971 7.331784 6.436344 7.327967 2.784064 14 C 5.729757 6.598851 5.920501 6.914068 2.409096 15 C 4.347865 5.230217 4.598562 5.624771 1.396955 16 H 4.038801 4.854053 4.507231 5.581659 2.151835 17 H 6.413329 7.239672 6.717272 7.746637 3.391932 18 H 7.520853 8.401655 7.514818 8.396977 3.869335 19 H 6.858318 7.729240 6.550338 7.213875 3.390904 20 H 4.709536 5.551103 4.257171 4.819263 2.150249 21 C 2.670395 2.773575 3.007838 3.352838 5.653269 22 H 3.269610 3.006978 3.801235 4.009337 6.532494 23 C 2.078209 2.523607 2.715294 3.478092 4.462123 24 H 2.598760 2.896738 3.543646 4.397082 4.536040 25 O 2.530506 3.363780 2.541423 3.370452 3.828287 26 C 2.717108 3.493818 2.090478 2.536463 4.438501 27 C 3.014078 3.379627 2.667691 2.758000 5.640510 28 H 3.812604 4.047018 3.264857 2.989055 6.511288 29 H 3.542299 4.410643 2.612633 2.923146 4.487588 11 12 13 14 15 11 C 0.000000 12 C 1.394260 0.000000 13 C 2.421046 1.395852 0.000000 14 C 2.795297 2.415805 1.396440 0.000000 15 C 2.428399 2.793685 2.419960 1.393395 0.000000 16 H 3.406376 3.877865 3.407241 2.160244 1.084241 17 H 3.880673 3.400951 2.156476 1.085381 2.147231 18 H 3.403705 2.155444 1.085271 2.155806 3.402650 19 H 2.147445 1.085345 2.155704 3.400877 3.879026 20 H 1.083757 2.162043 3.408413 3.878982 3.405646 21 C 6.822306 8.013679 8.210864 7.264841 5.917119 22 H 7.715583 8.922891 9.107568 8.124990 6.770637 23 C 5.732544 6.842498 6.923455 5.911751 4.572779 24 H 5.894158 6.889394 6.792222 5.651883 4.374882 25 O 5.020602 6.068609 6.166787 5.241170 3.968705 26 C 5.397569 6.554770 6.890655 6.166128 4.908887 27 C 6.644126 7.857381 8.192571 7.398507 6.086533 28 H 7.404190 8.645844 9.075539 8.359062 7.060045 29 H 5.254183 6.331368 6.725336 6.144184 5.016703 16 17 18 19 20 16 H 0.000000 17 H 2.484480 0.000000 18 H 4.304626 2.485616 0.000000 19 H 4.963191 4.300100 2.484938 0.000000 20 H 4.293306 4.964342 4.306051 2.486476 0.000000 21 C 5.268738 7.705665 9.243516 8.930024 6.937816 22 H 6.066645 8.526688 10.141437 9.844748 7.809814 23 C 3.869363 6.319974 7.941004 7.814998 6.007656 24 H 3.505447 5.919258 7.765179 7.916045 6.313809 25 O 3.419682 5.704566 7.165409 7.014477 5.328934 26 C 4.567717 6.757743 7.906556 7.380501 5.454404 27 C 5.614930 7.939630 9.224041 8.689262 6.637677 28 H 6.649404 8.938927 10.106903 9.412257 7.279650 29 H 4.844163 6.774437 7.695153 7.074996 5.268464 21 22 23 24 25 21 C 0.000000 22 H 1.081386 0.000000 23 C 1.420407 2.229202 0.000000 24 H 2.261379 2.748763 1.082977 0.000000 25 O 2.264828 3.300401 1.373376 2.080183 0.000000 26 C 2.234116 3.288478 2.154662 3.161105 1.372250 27 C 1.379558 2.216079 2.233442 3.280151 2.264135 28 H 2.215984 2.712006 3.287862 4.319096 3.299533 29 H 3.281808 4.320744 3.161325 4.093701 2.079323 26 27 28 29 26 C 0.000000 27 C 1.420219 0.000000 28 H 2.228873 1.081413 0.000000 29 H 1.082895 2.262924 2.750172 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326048 1.388981 0.392903 2 8 0 0.115084 2.434091 -0.045195 3 7 0 0.422090 0.215081 0.601949 4 6 0 -0.366377 -0.787674 1.195273 5 8 0 0.035114 -1.880951 1.544491 6 6 0 -1.754119 -0.248741 1.268474 7 1 0 -2.413025 -0.618743 2.043800 8 6 0 -1.729024 1.069411 0.774420 9 1 0 -2.375820 1.876154 1.095345 10 6 0 1.757668 0.031672 0.166165 11 6 0 2.722191 0.995179 0.467813 12 6 0 4.030826 0.813866 0.022212 13 6 0 4.377556 -0.325860 -0.705252 14 6 0 3.406276 -1.286412 -0.995080 15 6 0 2.091962 -1.109023 -0.567690 16 1 0 1.329766 -1.846591 -0.792700 17 1 0 3.669651 -2.174411 -1.560891 18 1 0 5.399032 -0.465432 -1.044252 19 1 0 4.781601 1.563645 0.250562 20 1 0 2.443079 1.874762 1.036110 21 6 0 -3.812301 -0.789151 -0.344862 22 1 0 -4.639342 -1.291560 0.137824 23 6 0 -2.474889 -1.264949 -0.394885 24 1 0 -2.114605 -2.282585 -0.308574 25 8 0 -1.763336 -0.462717 -1.252952 26 6 0 -2.413541 0.743110 -1.173671 27 6 0 -3.772433 0.497028 -0.842191 28 1 0 -4.561455 1.236553 -0.840723 29 1 0 -1.994877 1.534622 -1.782679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0041269 0.3012876 0.2780062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.1839843376 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.33D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000149 0.000018 0.000010 Ang= 0.02 deg. 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. SCF Done: E(RHF) = -815.733171325 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15256444D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20130710637 words. Actual scratch disk usage= 15937255533 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386393383D+00 E2= -0.3915072148D+00 alpha-beta T2 = 0.6883797991D+00 E2= -0.2081327970D+01 beta-beta T2 = 0.1386393383D+00 E2= -0.3915072148D+00 ANorm= 0.1402019428D+01 E2 = -0.2864342399D+01 EUMP2 = -0.81859751372474D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.11D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.01D-04 Max=2.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.23D-06 Max=9.68D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.37D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.49D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=5.04D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.12D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.96D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.36D-09 Max=9.07D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-09 Max=3.00D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.41D-10 Max=1.99D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.84D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.20D-11 Max=2.94D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.69D-11 Max=8.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007287 -0.000000143 0.000008183 2 8 0.000001534 -0.000001784 -0.000006268 3 7 0.000006872 0.000007684 -0.000012912 4 6 0.000000460 0.000004724 0.000011404 5 8 0.000002402 -0.000006341 -0.000004808 6 6 0.000006815 0.000033669 -0.000012118 7 1 0.000003427 -0.000009748 0.000002512 8 6 -0.000002882 -0.000028562 0.000011010 9 1 -0.000001198 0.000000724 -0.000002427 10 6 -0.000013700 -0.000008308 -0.000000339 11 6 -0.000003342 0.000005640 -0.000003825 12 6 0.000003067 -0.000005890 0.000007383 13 6 -0.000000937 0.000001562 -0.000001742 14 6 0.000001477 -0.000000115 -0.000001159 15 6 0.000002258 0.000003762 -0.000001957 16 1 0.000000876 0.000000797 0.000000622 17 1 -0.000000615 0.000000055 -0.000000428 18 1 -0.000000353 -0.000000065 0.000000377 19 1 -0.000000513 0.000000004 0.000000549 20 1 0.000001354 0.000000329 -0.000000080 21 6 -0.000004483 0.000012101 -0.000000864 22 1 0.000001107 -0.000004202 0.000000078 23 6 0.000001622 -0.000023103 -0.000000529 24 1 -0.000000280 -0.000000443 -0.000001076 25 8 -0.000003533 0.000001362 0.000006946 26 6 -0.000004167 0.000019099 -0.000001884 27 6 0.000007736 0.000003588 0.000001903 28 1 0.000001383 -0.000003147 0.000001668 29 1 0.000000901 -0.000003252 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033669 RMS 0.000007411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011386 RMS 0.000002713 Search for a saddle point. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02046 0.00262 0.00571 0.01023 0.01478 Eigenvalues --- 0.01722 0.01944 0.02075 0.02180 0.02197 Eigenvalues --- 0.02203 0.02210 0.02214 0.02217 0.02221 Eigenvalues --- 0.02223 0.02226 0.03473 0.03583 0.03667 Eigenvalues --- 0.03757 0.04142 0.04418 0.04659 0.04984 Eigenvalues --- 0.06626 0.06771 0.07082 0.07628 0.08553 Eigenvalues --- 0.08693 0.10486 0.13188 0.13593 0.14827 Eigenvalues --- 0.15618 0.15819 0.15991 0.15999 0.16000 Eigenvalues --- 0.16000 0.16009 0.16585 0.21970 0.22000 Eigenvalues --- 0.22055 0.23589 0.24904 0.25000 0.25034 Eigenvalues --- 0.25352 0.31271 0.31523 0.34762 0.34854 Eigenvalues --- 0.35591 0.35592 0.35597 0.35898 0.35957 Eigenvalues --- 0.36096 0.36110 0.36130 0.36142 0.36151 Eigenvalues --- 0.36203 0.36470 0.41321 0.41770 0.42297 Eigenvalues --- 0.42707 0.42730 0.42754 0.45495 0.46812 Eigenvalues --- 0.46991 0.47223 0.47483 0.49469 0.99970 Eigenvalues --- 1.00570 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D28 1 0.52982 0.52569 0.20024 -0.19687 0.16802 D26 D22 D19 D94 D6 1 -0.15704 -0.13689 -0.13345 -0.13225 0.12719 RFO step: Lambda0=3.517588165D-10 Lambda=-4.12087446D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043704 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29801 -0.00001 0.00000 -0.00001 -0.00001 2.29799 R2 2.66006 0.00001 0.00000 0.00002 0.00002 2.66007 R3 2.81310 -0.00001 0.00000 -0.00005 -0.00005 2.81306 R4 2.65856 -0.00001 0.00000 -0.00005 -0.00005 2.65852 R5 2.67736 -0.00001 0.00000 -0.00007 -0.00007 2.67729 R6 2.29771 0.00001 0.00000 0.00001 0.00001 2.29772 R7 2.81667 -0.00000 0.00000 -0.00000 -0.00000 2.81666 R8 2.04596 0.00000 0.00000 0.00000 0.00000 2.04597 R9 2.66059 0.00001 0.00000 0.00001 0.00001 2.66059 R10 3.92724 -0.00001 0.00000 -0.00017 -0.00017 3.92707 R11 2.04595 0.00000 0.00000 -0.00000 -0.00000 2.04595 R12 3.95043 0.00001 0.00000 0.00056 0.00056 3.95099 R13 2.63862 -0.00000 0.00000 -0.00000 -0.00000 2.63861 R14 2.63986 0.00001 0.00000 0.00003 0.00003 2.63989 R15 2.63477 0.00000 0.00000 0.00001 0.00001 2.63478 R16 2.04800 -0.00000 0.00000 -0.00001 -0.00001 2.04800 R17 2.63778 0.00000 0.00000 0.00002 0.00002 2.63779 R18 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R19 2.63889 0.00000 0.00000 0.00001 0.00001 2.63890 R20 2.05087 -0.00000 0.00000 -0.00000 -0.00000 2.05086 R21 2.63313 0.00000 0.00000 0.00000 0.00000 2.63314 R22 2.05107 -0.00000 0.00000 0.00000 0.00000 2.05107 R23 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R24 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R25 2.68418 0.00000 0.00000 -0.00000 -0.00000 2.68418 R26 2.60699 0.00000 0.00000 0.00001 0.00001 2.60700 R27 2.04653 0.00000 0.00000 0.00000 0.00000 2.04653 R28 2.59531 0.00001 0.00000 0.00003 0.00003 2.59533 R29 2.59318 -0.00000 0.00000 -0.00003 -0.00003 2.59314 R30 2.68383 -0.00001 0.00000 -0.00005 -0.00005 2.68377 R31 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 R32 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A1 2.18636 -0.00000 0.00000 0.00000 0.00000 2.18637 A2 2.23790 0.00000 0.00000 0.00002 0.00002 2.23792 A3 1.85857 -0.00000 0.00000 -0.00002 -0.00002 1.85855 A4 1.93818 0.00000 0.00000 0.00002 0.00002 1.93819 A5 2.16916 -0.00001 0.00000 -0.00000 -0.00000 2.16916 A6 2.17216 0.00000 0.00000 0.00002 0.00002 2.17218 A7 2.18579 0.00000 0.00000 0.00004 0.00004 2.18583 A8 1.85959 -0.00000 0.00000 -0.00002 -0.00002 1.85957 A9 2.23755 -0.00000 0.00000 -0.00002 -0.00002 2.23754 A10 2.06943 -0.00000 0.00000 -0.00011 -0.00011 2.06933 A11 1.88041 0.00000 0.00000 0.00001 0.00001 1.88042 A12 1.67780 -0.00000 0.00000 0.00008 0.00008 1.67788 A13 2.19210 -0.00000 0.00000 -0.00004 -0.00004 2.19206 A14 1.76704 0.00000 0.00000 0.00006 0.00006 1.76710 A15 1.75496 0.00000 0.00000 0.00012 0.00012 1.75508 A16 1.88359 -0.00000 0.00000 -0.00000 -0.00000 1.88359 A17 2.07036 0.00000 0.00000 0.00008 0.00008 2.07043 A18 1.67426 -0.00000 0.00000 -0.00013 -0.00013 1.67414 A19 2.19317 0.00000 0.00000 -0.00000 -0.00000 2.19317 A20 1.74674 -0.00000 0.00000 -0.00013 -0.00013 1.74661 A21 1.76901 0.00000 0.00000 0.00010 0.00010 1.76911 A22 2.08909 -0.00000 0.00000 -0.00000 -0.00000 2.08908 A23 2.08618 0.00000 0.00000 0.00002 0.00002 2.08620 A24 2.10790 -0.00000 0.00000 -0.00001 -0.00001 2.10788 A25 2.08239 0.00000 0.00000 0.00004 0.00004 2.08243 A26 2.08912 -0.00000 0.00000 0.00001 0.00001 2.08913 A27 2.11164 -0.00000 0.00000 -0.00004 -0.00004 2.11160 A28 2.10121 -0.00000 0.00000 -0.00004 -0.00004 2.10117 A29 2.08539 0.00000 0.00000 0.00001 0.00001 2.08540 A30 2.09657 0.00000 0.00000 0.00003 0.00003 2.09660 A31 2.09098 0.00000 0.00000 0.00001 0.00001 2.09099 A32 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09623 A33 2.09597 -0.00000 0.00000 -0.00000 -0.00000 2.09596 A34 2.09999 0.00000 0.00000 0.00001 0.00001 2.10000 A35 2.09692 0.00000 0.00000 0.00001 0.00001 2.09693 A36 2.08626 -0.00000 0.00000 -0.00002 -0.00002 2.08624 A37 2.08381 -0.00000 0.00000 -0.00001 -0.00001 2.08380 A38 2.09009 0.00000 0.00000 0.00002 0.00002 2.09011 A39 2.10927 -0.00000 0.00000 -0.00001 -0.00001 2.10925 A40 2.18977 -0.00000 0.00000 -0.00003 -0.00003 2.18974 A41 2.23466 0.00000 0.00000 0.00001 0.00001 2.23466 A42 1.84668 -0.00000 0.00000 0.00002 0.00002 1.84669 A43 1.70578 0.00001 0.00000 0.00020 0.00020 1.70598 A44 1.85491 -0.00000 0.00000 -0.00011 -0.00011 1.85480 A45 1.60555 0.00000 0.00000 -0.00006 -0.00006 1.60549 A46 2.24618 0.00000 0.00000 -0.00003 -0.00003 2.24615 A47 1.89038 -0.00000 0.00000 -0.00004 -0.00004 1.89034 A48 2.01122 0.00000 0.00000 0.00006 0.00006 2.01127 A49 1.80462 0.00000 0.00000 0.00003 0.00003 1.80466 A50 1.60665 -0.00000 0.00000 -0.00001 -0.00001 1.60664 A51 1.69396 0.00000 0.00000 -0.00018 -0.00018 1.69378 A52 1.85813 -0.00000 0.00000 -0.00002 -0.00002 1.85812 A53 1.89082 0.00000 0.00000 0.00001 0.00001 1.89083 A54 2.01152 0.00000 0.00000 0.00002 0.00002 2.01154 A55 2.24956 0.00000 0.00000 0.00008 0.00008 2.24964 A56 1.84765 0.00000 0.00000 0.00000 0.00000 1.84766 A57 2.23444 0.00000 0.00000 0.00003 0.00003 2.23446 A58 2.18945 -0.00000 0.00000 -0.00004 -0.00004 2.18941 D1 3.07790 -0.00000 0.00000 -0.00030 -0.00030 3.07759 D2 -0.15239 0.00000 0.00000 0.00008 0.00008 -0.15232 D3 -0.09044 -0.00000 0.00000 -0.00026 -0.00026 -0.09070 D4 2.96245 0.00000 0.00000 0.00012 0.00012 2.96257 D5 -3.11013 -0.00000 0.00000 0.00034 0.00034 -3.10980 D6 -0.47495 0.00000 0.00000 0.00046 0.00046 -0.47449 D7 1.38195 0.00000 0.00000 0.00052 0.00052 1.38247 D8 0.05926 -0.00000 0.00000 0.00029 0.00029 0.05955 D9 2.69444 -0.00000 0.00000 0.00041 0.00041 2.69485 D10 -1.73185 0.00000 0.00000 0.00048 0.00048 -1.73137 D11 -3.07879 0.00000 0.00000 0.00022 0.00022 -3.07857 D12 0.08529 0.00000 0.00000 0.00013 0.00013 0.08542 D13 0.15168 0.00000 0.00000 -0.00016 -0.00016 0.15152 D14 -2.96743 0.00000 0.00000 -0.00025 -0.00025 -2.96768 D15 0.88363 -0.00000 0.00000 -0.00075 -0.00075 0.88288 D16 -2.25160 -0.00000 0.00000 -0.00076 -0.00076 -2.25236 D17 -2.35839 -0.00000 0.00000 -0.00032 -0.00032 -2.35871 D18 0.78956 -0.00000 0.00000 -0.00033 -0.00033 0.78923 D19 -2.67134 0.00000 0.00000 0.00031 0.00031 -2.67104 D20 -0.04516 -0.00000 0.00000 0.00006 0.00006 -0.04510 D21 1.75539 -0.00000 0.00000 0.00021 0.00021 1.75560 D22 0.49362 0.00000 0.00000 0.00021 0.00021 0.49383 D23 3.11980 -0.00000 0.00000 -0.00003 -0.00003 3.11977 D24 -1.36284 -0.00000 0.00000 0.00012 0.00012 -1.36272 D25 -0.00862 0.00000 0.00000 -0.00021 -0.00021 -0.00883 D26 -2.59865 0.00000 0.00000 -0.00037 -0.00037 -2.59902 D27 1.73072 -0.00000 0.00000 -0.00040 -0.00040 1.73032 D28 2.57159 -0.00000 0.00000 -0.00050 -0.00050 2.57108 D29 -0.01844 -0.00000 0.00000 -0.00066 -0.00066 -0.01911 D30 -1.97226 -0.00001 0.00000 -0.00069 -0.00069 -1.97295 D31 -1.75395 0.00000 0.00000 -0.00034 -0.00034 -1.75429 D32 1.93921 -0.00000 0.00000 -0.00050 -0.00050 1.93871 D33 -0.01461 -0.00000 0.00000 -0.00053 -0.00053 -0.01513 D34 3.12637 0.00000 0.00000 0.00052 0.00052 3.12689 D35 0.78444 0.00000 0.00000 0.00050 0.00050 0.78494 D36 -1.25822 -0.00000 0.00000 0.00049 0.00049 -1.25773 D37 1.01835 0.00000 0.00000 0.00059 0.00059 1.01895 D38 -1.32357 0.00000 0.00000 0.00058 0.00058 -1.32300 D39 2.91695 -0.00000 0.00000 0.00056 0.00056 2.91751 D40 -1.24789 0.00000 0.00000 0.00057 0.00057 -1.24733 D41 2.69337 0.00000 0.00000 0.00055 0.00055 2.69392 D42 0.65071 0.00000 0.00000 0.00053 0.00053 0.65124 D43 1.28899 -0.00000 0.00000 0.00049 0.00049 1.28947 D44 -3.09595 -0.00000 0.00000 0.00048 0.00048 -3.09546 D45 -0.75499 -0.00000 0.00000 0.00047 0.00047 -0.75452 D46 -0.62096 0.00000 0.00000 0.00054 0.00054 -0.62042 D47 1.27729 0.00000 0.00000 0.00054 0.00054 1.27783 D48 -2.66494 0.00000 0.00000 0.00053 0.00053 -2.66441 D49 -2.88579 0.00000 0.00000 0.00056 0.00056 -2.88523 D50 -0.98753 0.00000 0.00000 0.00055 0.00055 -0.98698 D51 1.35342 0.00000 0.00000 0.00054 0.00054 1.35396 D52 -3.12919 0.00000 0.00000 -0.00003 -0.00003 -3.12921 D53 0.00372 0.00000 0.00000 -0.00003 -0.00003 0.00369 D54 0.00596 -0.00000 0.00000 -0.00002 -0.00002 0.00595 D55 3.13887 -0.00000 0.00000 -0.00002 -0.00002 3.13885 D56 3.14137 0.00000 0.00000 0.00007 0.00007 3.14144 D57 -0.00627 0.00000 0.00000 0.00001 0.00001 -0.00625 D58 0.00621 0.00000 0.00000 0.00005 0.00005 0.00627 D59 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14142 D60 -0.01232 -0.00000 0.00000 -0.00001 -0.00001 -0.01233 D61 3.13592 -0.00000 0.00000 -0.00002 -0.00002 3.13591 D62 3.13807 -0.00000 0.00000 -0.00001 -0.00001 3.13806 D63 0.00314 -0.00000 0.00000 -0.00002 -0.00002 0.00312 D64 0.00649 0.00000 0.00000 -0.00000 -0.00000 0.00649 D65 -3.13459 0.00000 0.00000 0.00001 0.00001 -3.13458 D66 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D67 0.00031 0.00000 0.00000 0.00001 0.00001 0.00032 D68 0.00588 0.00000 0.00000 0.00004 0.00004 0.00591 D69 3.14091 -0.00000 0.00000 0.00001 0.00001 3.14092 D70 -3.13624 0.00000 0.00000 0.00003 0.00003 -3.13620 D71 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D72 -0.01214 -0.00000 0.00000 -0.00006 -0.00006 -0.01220 D73 3.13557 -0.00000 0.00000 -0.00001 -0.00001 3.13555 D74 3.13597 -0.00000 0.00000 -0.00003 -0.00003 3.13594 D75 0.00049 -0.00000 0.00000 0.00002 0.00002 0.00051 D76 -1.64160 0.00000 0.00000 0.00008 0.00008 -1.64151 D77 0.41990 0.00000 0.00000 0.00010 0.00010 0.42001 D78 2.98882 0.00000 0.00000 0.00009 0.00009 2.98891 D79 1.34439 0.00000 0.00000 0.00002 0.00002 1.34441 D80 -2.87730 0.00000 0.00000 0.00004 0.00004 -2.87726 D81 -0.30838 -0.00000 0.00000 0.00002 0.00002 -0.30836 D82 2.98231 -0.00000 0.00000 -0.00006 -0.00006 2.98225 D83 -0.00122 0.00000 0.00000 -0.00000 -0.00000 -0.00122 D84 0.00168 0.00000 0.00000 0.00001 0.00001 0.00169 D85 -2.98185 0.00000 0.00000 0.00006 0.00006 -2.98178 D86 -1.23579 -0.00000 0.00000 -0.00023 -0.00023 -1.23602 D87 0.48896 0.00000 0.00000 -0.00004 -0.00004 0.48892 D88 -3.13913 -0.00000 0.00000 -0.00008 -0.00008 -3.13922 D89 1.22478 -0.00000 0.00000 -0.00015 -0.00015 1.22463 D90 -0.48788 -0.00000 0.00000 0.00004 0.00004 -0.48784 D91 3.13237 -0.00000 0.00000 -0.00017 -0.00017 3.13220 D92 -1.34413 0.00000 0.00000 0.00003 0.00003 -1.34410 D93 1.64466 0.00000 0.00000 -0.00001 -0.00001 1.64465 D94 0.30583 -0.00000 0.00000 -0.00003 -0.00003 0.30579 D95 -2.98857 -0.00000 0.00000 -0.00008 -0.00008 -2.98865 D96 2.88267 0.00000 0.00000 0.00018 0.00018 2.88286 D97 -0.41173 0.00000 0.00000 0.00014 0.00014 -0.41159 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001790 0.001800 YES RMS Displacement 0.000437 0.001200 YES Predicted change in Energy=-2.042849D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4076 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4886 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4069 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4168 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2159 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4905 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0827 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4079 -DE/DX = 0.0 ! ! R10 R(6,23) 2.0782 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R12 R(8,26) 2.0905 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3963 -DE/DX = 0.0 ! ! R14 R(10,15) 1.397 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3943 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3959 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0853 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3964 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0853 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3934 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0854 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0842 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0814 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4204 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3796 -DE/DX = 0.0 ! ! R27 R(23,24) 1.083 -DE/DX = 0.0 ! ! R28 R(23,25) 1.3734 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3723 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4202 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0829 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2694 -DE/DX = 0.0 ! ! A2 A(2,1,8) 128.2222 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.488 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.0494 -DE/DX = 0.0 ! ! A5 A(1,3,10) 124.2839 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.4558 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.2365 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.5468 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.2023 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.5698 -DE/DX = 0.0 ! ! A11 A(4,6,8) 107.7396 -DE/DX = 0.0 ! ! A12 A(4,6,23) 96.1307 -DE/DX = 0.0 ! ! A13 A(7,6,8) 125.5983 -DE/DX = 0.0 ! ! A14 A(7,6,23) 101.244 -DE/DX = 0.0 ! ! A15 A(8,6,23) 100.5518 -DE/DX = 0.0 ! ! A16 A(1,8,6) 107.9218 -DE/DX = 0.0 ! ! A17 A(1,8,9) 118.6228 -DE/DX = 0.0 ! ! A18 A(1,8,26) 95.9282 -DE/DX = 0.0 ! ! A19 A(6,8,9) 125.6595 -DE/DX = 0.0 ! ! A20 A(6,8,26) 100.0807 -DE/DX = 0.0 ! ! A21 A(9,8,26) 101.3569 -DE/DX = 0.0 ! ! A22 A(3,10,11) 119.6959 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.5295 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.7736 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.3124 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.6978 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.9879 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.3903 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.484 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1246 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.8041 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.1058 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.0901 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3205 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1447 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.5338 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.3935 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.7535 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.8521 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.4647 -DE/DX = 0.0 ! ! A41 A(22,21,27) 128.0365 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.8067 -DE/DX = 0.0 ! ! A43 A(6,23,21) 97.734 -DE/DX = 0.0 ! ! A44 A(6,23,24) 106.2787 -DE/DX = 0.0 ! ! A45 A(6,23,25) 91.9912 -DE/DX = 0.0 ! ! A46 A(21,23,24) 128.6967 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.3106 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.2342 -DE/DX = 0.0 ! ! A49 A(23,25,26) 103.3973 -DE/DX = 0.0 ! ! A50 A(8,26,25) 92.0543 -DE/DX = 0.0 ! ! A51 A(8,26,27) 97.0565 -DE/DX = 0.0 ! ! A52 A(8,26,29) 106.4631 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.3362 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.2519 -DE/DX = 0.0 ! ! A55 A(27,26,29) 128.8902 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.8627 -DE/DX = 0.0 ! ! A57 A(21,27,28) 128.0237 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.4464 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 176.3506 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -8.7314 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -5.1819 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 169.7361 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -178.1974 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -27.2124 -DE/DX = 0.0 ! ! D7 D(2,1,8,26) 79.1797 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 3.3952 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 154.3802 -DE/DX = 0.0 ! ! D10 D(3,1,8,26) -99.2277 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.4017 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 4.8865 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 8.6908 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -170.021 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 50.6283 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -129.0072 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -135.1259 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 45.2386 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -153.0567 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -2.5874 -DE/DX = 0.0 ! ! D21 D(3,4,6,23) 100.5764 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 28.2822 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 178.7516 -DE/DX = 0.0 ! ! D24 D(5,4,6,23) -78.0847 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.4938 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -148.8916 -DE/DX = 0.0 ! ! D27 D(4,6,8,26) 99.1631 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 147.3411 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) -1.0567 -DE/DX = 0.0 ! ! D30 D(7,6,8,26) -113.0021 -DE/DX = 0.0 ! ! D31 D(23,6,8,1) -100.4937 -DE/DX = 0.0 ! ! D32 D(23,6,8,9) 111.1085 -DE/DX = 0.0 ! ! D33 D(23,6,8,26) -0.8369 -DE/DX = 0.0 ! ! D34 D(4,6,23,21) 179.1276 -DE/DX = 0.0 ! ! D35 D(4,6,23,24) 44.9451 -DE/DX = 0.0 ! ! D36 D(4,6,23,25) -72.0906 -DE/DX = 0.0 ! ! D37 D(7,6,23,21) 58.3474 -DE/DX = 0.0 ! ! D38 D(7,6,23,24) -75.8351 -DE/DX = 0.0 ! ! D39 D(7,6,23,25) 167.1292 -DE/DX = 0.0 ! ! D40 D(8,6,23,21) -71.499 -DE/DX = 0.0 ! ! D41 D(8,6,23,24) 154.3185 -DE/DX = 0.0 ! ! D42 D(8,6,23,25) 37.2828 -DE/DX = 0.0 ! ! D43 D(1,8,26,25) 73.8534 -DE/DX = 0.0 ! ! D44 D(1,8,26,27) -177.3846 -DE/DX = 0.0 ! ! D45 D(1,8,26,29) -43.258 -DE/DX = 0.0 ! ! D46 D(6,8,26,25) -35.5784 -DE/DX = 0.0 ! ! D47 D(6,8,26,27) 73.1835 -DE/DX = 0.0 ! ! D48 D(6,8,26,29) -152.6898 -DE/DX = 0.0 ! ! D49 D(9,8,26,25) -165.3434 -DE/DX = 0.0 ! ! D50 D(9,8,26,27) -56.5815 -DE/DX = 0.0 ! ! D51 D(9,8,26,29) 77.5452 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.2892 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) 0.2131 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.3417 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) 179.8439 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) 179.9874 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -0.359 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) 0.356 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) -179.9905 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7061 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6753 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) 179.7983 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.1797 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.3718 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.5985 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.9879 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) 0.0176 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.3366 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) 179.9609 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.6931 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) -0.0689 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.6956 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) 179.6548 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.6779 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.0283 -DE/DX = 0.0 ! ! D76 D(22,21,23,6) -94.0565 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 24.0587 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 171.247 -DE/DX = 0.0 ! ! D79 D(27,21,23,6) 77.0276 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -164.8572 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.6689 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 170.8735 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.0697 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) 0.096 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -170.8472 -DE/DX = 0.0 ! ! D86 D(6,23,25,26) -70.8053 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 28.0154 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) -179.859 -DE/DX = 0.0 ! ! D89 D(23,25,26,8) 70.1749 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -27.9534 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) 179.4716 -DE/DX = 0.0 ! ! D92 D(8,26,27,21) -77.0129 -DE/DX = 0.0 ! ! D93 D(8,26,27,28) 94.2318 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.5226 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -171.2327 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 165.165 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -23.5903 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047040 -0.065713 -0.007886 2 8 0 -0.036936 -0.045942 1.207963 3 7 0 1.095338 -0.093547 -0.829865 4 6 0 0.738962 -0.194862 -2.187054 5 8 0 1.521313 -0.301077 -3.111742 6 6 0 -0.748284 -0.113336 -2.242642 7 1 0 -1.262550 -0.590857 -3.067077 8 6 0 -1.222951 -0.027654 -0.919921 9 1 0 -2.169140 -0.413971 -0.562628 10 6 0 2.421147 0.075202 -0.359686 11 6 0 2.875056 -0.687254 0.718400 12 6 0 4.176407 -0.504064 1.184112 13 6 0 5.022404 0.421087 0.570282 14 6 0 4.560114 1.173131 -0.511736 15 6 0 3.256812 1.009302 -0.976617 16 1 0 2.887176 1.592628 -1.812487 17 1 0 5.213022 1.894503 -0.992760 18 1 0 6.036620 0.555284 0.932458 19 1 0 4.530374 -1.091465 2.025326 20 1 0 2.211096 -1.405162 1.185620 21 6 0 -2.253663 1.993825 -2.894344 22 1 0 -2.840612 1.863606 -3.793193 23 6 0 -0.840035 1.883815 -2.810023 24 1 0 -0.103092 2.011027 -3.593330 25 8 0 -0.448035 2.305691 -1.563220 26 6 0 -1.539862 2.033763 -0.777703 27 6 0 -2.701518 2.088350 -1.592932 28 1 0 -3.721262 2.050442 -1.234966 29 1 0 -1.431156 2.289483 0.268935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216052 0.000000 3 N 1.407641 2.331749 0.000000 4 C 2.320183 3.485733 1.406852 0.000000 5 O 3.485549 4.599248 2.330555 1.215896 0.000000 6 C 2.342679 3.523810 2.322772 1.490515 2.437550 7 H 3.333450 4.480517 3.288172 2.222004 2.799261 8 C 1.488630 2.436156 2.320973 2.341514 3.522758 9 H 2.220884 2.795841 3.291033 3.338236 4.486666 10 C 2.497112 2.917939 1.416797 2.498391 2.919778 11 C 3.074484 3.021696 2.432490 3.639645 4.080654 12 C 4.410274 4.238243 3.703730 4.824562 5.054215 13 C 5.125477 5.120710 4.200846 5.131293 5.131906 14 C 4.797340 5.057308 3.702749 4.390820 4.262351 15 C 3.606874 4.090807 2.431004 3.042160 3.047591 16 H 3.823127 4.512035 2.649418 2.819618 2.672034 17 H 5.699183 6.014197 4.575391 5.080256 4.789507 18 H 6.187148 6.109456 5.286117 6.193485 6.121838 19 H 5.112616 4.756209 4.576836 5.737844 6.005716 20 H 2.884053 2.627095 2.650930 3.873879 4.490226 21 C 4.176423 5.089543 4.453650 3.774441 4.423153 22 H 5.084768 6.043057 5.301270 4.430612 4.916973 23 C 3.504493 4.529144 3.402448 2.683695 3.231215 24 H 4.143839 5.223784 3.674535 2.748202 2.866434 25 O 2.864161 3.657682 2.945531 2.837410 3.615452 26 C 2.688667 3.244507 3.387100 3.485122 4.502223 27 C 3.768104 4.415904 4.445116 4.171683 5.084137 28 H 4.414039 4.892544 5.287762 5.083449 6.044545 29 H 2.745789 2.877470 3.642714 4.112574 5.182379 6 7 8 9 10 6 C 0.000000 7 H 1.082677 0.000000 8 C 1.407921 2.220145 0.000000 9 H 2.220735 2.669356 1.082669 0.000000 10 C 3.691391 4.619873 3.688346 4.620737 0.000000 11 C 4.714419 5.608825 4.462379 5.211490 1.396295 12 C 6.012312 6.903796 5.814378 6.582186 2.408277 13 C 6.441971 7.331784 6.436344 7.327967 2.784064 14 C 5.729757 6.598851 5.920501 6.914068 2.409096 15 C 4.347865 5.230217 4.598562 5.624771 1.396955 16 H 4.038801 4.854053 4.507231 5.581659 2.151835 17 H 6.413329 7.239672 6.717272 7.746637 3.391932 18 H 7.520853 8.401655 7.514818 8.396977 3.869335 19 H 6.858318 7.729240 6.550338 7.213875 3.390904 20 H 4.709536 5.551103 4.257171 4.819263 2.150249 21 C 2.670395 2.773575 3.007838 3.352838 5.653269 22 H 3.269610 3.006978 3.801235 4.009337 6.532494 23 C 2.078209 2.523607 2.715294 3.478092 4.462123 24 H 2.598760 2.896738 3.543646 4.397082 4.536040 25 O 2.530506 3.363780 2.541423 3.370452 3.828287 26 C 2.717108 3.493818 2.090478 2.536463 4.438501 27 C 3.014078 3.379627 2.667691 2.758000 5.640510 28 H 3.812604 4.047018 3.264857 2.989055 6.511288 29 H 3.542299 4.410643 2.612633 2.923146 4.487588 11 12 13 14 15 11 C 0.000000 12 C 1.394260 0.000000 13 C 2.421046 1.395852 0.000000 14 C 2.795297 2.415805 1.396440 0.000000 15 C 2.428399 2.793685 2.419960 1.393395 0.000000 16 H 3.406376 3.877865 3.407241 2.160244 1.084241 17 H 3.880673 3.400951 2.156476 1.085381 2.147231 18 H 3.403705 2.155444 1.085271 2.155806 3.402650 19 H 2.147445 1.085345 2.155704 3.400877 3.879026 20 H 1.083757 2.162043 3.408413 3.878982 3.405646 21 C 6.822306 8.013679 8.210864 7.264841 5.917119 22 H 7.715583 8.922891 9.107568 8.124990 6.770637 23 C 5.732544 6.842498 6.923455 5.911751 4.572779 24 H 5.894158 6.889394 6.792222 5.651883 4.374882 25 O 5.020602 6.068609 6.166787 5.241170 3.968705 26 C 5.397569 6.554770 6.890655 6.166128 4.908887 27 C 6.644126 7.857381 8.192571 7.398507 6.086533 28 H 7.404190 8.645844 9.075539 8.359062 7.060045 29 H 5.254183 6.331368 6.725336 6.144184 5.016703 16 17 18 19 20 16 H 0.000000 17 H 2.484480 0.000000 18 H 4.304626 2.485616 0.000000 19 H 4.963191 4.300100 2.484938 0.000000 20 H 4.293306 4.964342 4.306051 2.486476 0.000000 21 C 5.268738 7.705665 9.243516 8.930024 6.937816 22 H 6.066645 8.526688 10.141437 9.844748 7.809814 23 C 3.869363 6.319974 7.941004 7.814998 6.007656 24 H 3.505447 5.919258 7.765179 7.916045 6.313809 25 O 3.419682 5.704566 7.165409 7.014477 5.328934 26 C 4.567717 6.757743 7.906556 7.380501 5.454404 27 C 5.614930 7.939630 9.224041 8.689262 6.637677 28 H 6.649404 8.938927 10.106903 9.412257 7.279650 29 H 4.844163 6.774437 7.695153 7.074996 5.268464 21 22 23 24 25 21 C 0.000000 22 H 1.081386 0.000000 23 C 1.420407 2.229202 0.000000 24 H 2.261379 2.748763 1.082977 0.000000 25 O 2.264828 3.300401 1.373376 2.080183 0.000000 26 C 2.234116 3.288478 2.154662 3.161105 1.372250 27 C 1.379558 2.216079 2.233442 3.280151 2.264135 28 H 2.215984 2.712006 3.287862 4.319096 3.299533 29 H 3.281808 4.320744 3.161325 4.093701 2.079323 26 27 28 29 26 C 0.000000 27 C 1.420219 0.000000 28 H 2.228873 1.081413 0.000000 29 H 1.082895 2.262924 2.750172 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326048 1.388981 0.392903 2 8 0 0.115084 2.434091 -0.045195 3 7 0 0.422090 0.215081 0.601949 4 6 0 -0.366377 -0.787674 1.195273 5 8 0 0.035114 -1.880951 1.544491 6 6 0 -1.754119 -0.248741 1.268474 7 1 0 -2.413025 -0.618743 2.043800 8 6 0 -1.729024 1.069411 0.774420 9 1 0 -2.375820 1.876154 1.095345 10 6 0 1.757668 0.031672 0.166165 11 6 0 2.722191 0.995179 0.467813 12 6 0 4.030826 0.813866 0.022212 13 6 0 4.377556 -0.325860 -0.705252 14 6 0 3.406276 -1.286412 -0.995080 15 6 0 2.091962 -1.109023 -0.567690 16 1 0 1.329766 -1.846591 -0.792700 17 1 0 3.669651 -2.174411 -1.560891 18 1 0 5.399032 -0.465432 -1.044252 19 1 0 4.781601 1.563645 0.250562 20 1 0 2.443079 1.874762 1.036110 21 6 0 -3.812301 -0.789151 -0.344862 22 1 0 -4.639342 -1.291560 0.137824 23 6 0 -2.474889 -1.264949 -0.394885 24 1 0 -2.114605 -2.282585 -0.308574 25 8 0 -1.763336 -0.462717 -1.252952 26 6 0 -2.413541 0.743110 -1.173671 27 6 0 -3.772433 0.497028 -0.842191 28 1 0 -4.561455 1.236553 -0.840723 29 1 0 -1.994877 1.534622 -1.782679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0041269 0.3012876 0.2780062 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63563 -20.54499 -20.54495 -15.61331 -11.37420 Alpha occ. eigenvalues -- -11.37411 -11.34323 -11.34297 -11.27881 -11.27135 Alpha occ. eigenvalues -- -11.26998 -11.26755 -11.26622 -11.23500 -11.23422 Alpha occ. eigenvalues -- -11.23370 -11.23302 -11.23206 -1.48500 -1.41444 Alpha occ. eigenvalues -- -1.39247 -1.28106 -1.15595 -1.12926 -1.09453 Alpha occ. eigenvalues -- -1.03571 -1.01586 -1.00122 -0.92276 -0.85668 Alpha occ. eigenvalues -- -0.84203 -0.82722 -0.82571 -0.80261 -0.77283 Alpha occ. eigenvalues -- -0.76112 -0.70654 -0.69795 -0.68180 -0.65251 Alpha occ. eigenvalues -- -0.64791 -0.63658 -0.63527 -0.61315 -0.61117 Alpha occ. eigenvalues -- -0.60526 -0.59941 -0.59167 -0.58840 -0.57907 Alpha occ. eigenvalues -- -0.56671 -0.54223 -0.51746 -0.50614 -0.49886 Alpha occ. eigenvalues -- -0.46360 -0.44957 -0.43463 -0.42321 -0.36920 Alpha occ. eigenvalues -- -0.35755 -0.33274 -0.31877 Alpha virt. eigenvalues -- 0.05109 0.05896 0.06457 0.06771 0.06951 Alpha virt. eigenvalues -- 0.07978 0.08375 0.08605 0.09126 0.09836 Alpha virt. eigenvalues -- 0.10129 0.10656 0.11407 0.11564 0.11930 Alpha virt. eigenvalues -- 0.12209 0.12594 0.13294 0.14324 0.14611 Alpha virt. eigenvalues -- 0.14935 0.15222 0.15390 0.16043 0.16388 Alpha virt. eigenvalues -- 0.17255 0.17688 0.18812 0.19198 0.19615 Alpha virt. eigenvalues -- 0.20123 0.20319 0.20592 0.21092 0.21411 Alpha virt. eigenvalues -- 0.21976 0.22837 0.23081 0.23264 0.23899 Alpha virt. eigenvalues -- 0.24176 0.24300 0.24758 0.25286 0.25746 Alpha virt. eigenvalues -- 0.26016 0.26087 0.26675 0.26964 0.27668 Alpha virt. eigenvalues -- 0.28088 0.28503 0.28802 0.29007 0.29480 Alpha virt. eigenvalues -- 0.30052 0.30397 0.31092 0.31234 0.31996 Alpha virt. eigenvalues -- 0.32863 0.32993 0.33789 0.33977 0.34286 Alpha virt. eigenvalues -- 0.34560 0.35218 0.35823 0.36227 0.36645 Alpha virt. eigenvalues -- 0.36912 0.37069 0.38182 0.38874 0.40039 Alpha virt. eigenvalues -- 0.40296 0.41859 0.42063 0.42511 0.43503 Alpha virt. eigenvalues -- 0.43590 0.44118 0.44426 0.45405 0.45872 Alpha virt. eigenvalues -- 0.45924 0.47025 0.47654 0.47672 0.48280 Alpha virt. eigenvalues -- 0.49519 0.50106 0.51088 0.51526 0.51980 Alpha virt. eigenvalues -- 0.52605 0.52867 0.54579 0.55197 0.56535 Alpha virt. eigenvalues -- 0.56918 0.57897 0.58692 0.60480 0.61120 Alpha virt. eigenvalues -- 0.61565 0.63197 0.64664 0.67162 0.67760 Alpha virt. eigenvalues -- 0.68347 0.68702 0.68848 0.69890 0.70481 Alpha virt. eigenvalues -- 0.71295 0.71474 0.72489 0.73368 0.73667 Alpha virt. eigenvalues -- 0.74419 0.75230 0.75787 0.77176 0.77694 Alpha virt. eigenvalues -- 0.77938 0.78014 0.79498 0.80122 0.80621 Alpha virt. eigenvalues -- 0.80855 0.81417 0.82613 0.82777 0.83263 Alpha virt. eigenvalues -- 0.83475 0.84059 0.84494 0.84743 0.85241 Alpha virt. eigenvalues -- 0.86035 0.87059 0.87241 0.88234 0.88377 Alpha virt. eigenvalues -- 0.89409 0.90186 0.91235 0.92035 0.92413 Alpha virt. eigenvalues -- 0.93350 0.94062 0.95208 0.95553 0.96146 Alpha virt. eigenvalues -- 0.97182 0.97704 0.98227 0.98420 0.98962 Alpha virt. eigenvalues -- 0.99702 0.99997 1.00868 1.01517 1.02599 Alpha virt. eigenvalues -- 1.03073 1.03721 1.04545 1.04929 1.05586 Alpha virt. eigenvalues -- 1.06692 1.07326 1.07779 1.09482 1.09881 Alpha virt. eigenvalues -- 1.10573 1.11528 1.13277 1.15684 1.17201 Alpha virt. eigenvalues -- 1.17331 1.18179 1.19378 1.21566 1.22421 Alpha virt. eigenvalues -- 1.23070 1.24100 1.25205 1.27859 1.29127 Alpha virt. eigenvalues -- 1.29840 1.30609 1.31641 1.33172 1.33964 Alpha virt. eigenvalues -- 1.35325 1.37324 1.37807 1.39239 1.39578 Alpha virt. eigenvalues -- 1.40057 1.40684 1.41758 1.42689 1.42794 Alpha virt. eigenvalues -- 1.44699 1.45098 1.45658 1.45979 1.46922 Alpha virt. eigenvalues -- 1.48034 1.48936 1.49971 1.51108 1.51516 Alpha virt. eigenvalues -- 1.53769 1.54938 1.55021 1.55946 1.56194 Alpha virt. eigenvalues -- 1.56994 1.57856 1.57974 1.58654 1.58783 Alpha virt. eigenvalues -- 1.60003 1.60825 1.61364 1.62235 1.63339 Alpha virt. eigenvalues -- 1.64260 1.64558 1.66772 1.67057 1.68858 Alpha virt. eigenvalues -- 1.69951 1.71650 1.72533 1.73044 1.73963 Alpha virt. eigenvalues -- 1.75426 1.75988 1.77341 1.78091 1.78741 Alpha virt. eigenvalues -- 1.80728 1.83245 1.83788 1.85183 1.85902 Alpha virt. eigenvalues -- 1.86677 1.87478 1.90696 1.91124 1.92307 Alpha virt. eigenvalues -- 1.93168 1.95683 1.97518 1.98987 2.03477 Alpha virt. eigenvalues -- 2.05686 2.06123 2.07304 2.08123 2.08913 Alpha virt. eigenvalues -- 2.09494 2.12396 2.13856 2.16130 2.18560 Alpha virt. eigenvalues -- 2.20653 2.21757 2.23119 2.25118 2.26810 Alpha virt. eigenvalues -- 2.28055 2.29030 2.30315 2.34728 2.34841 Alpha virt. eigenvalues -- 2.41322 2.41957 2.43111 2.45077 2.47381 Alpha virt. eigenvalues -- 2.50886 2.54208 2.55951 2.56666 2.58705 Alpha virt. eigenvalues -- 2.59200 2.60020 2.64329 2.66268 2.67924 Alpha virt. eigenvalues -- 2.70204 2.70463 2.71733 2.74626 2.80935 Alpha virt. eigenvalues -- 2.84443 2.89136 2.90264 2.93984 2.94218 Alpha virt. eigenvalues -- 2.94751 2.97092 2.97899 3.00702 3.01333 Alpha virt. eigenvalues -- 3.03231 3.03744 3.07208 3.07820 3.07953 Alpha virt. eigenvalues -- 3.09070 3.10189 3.13506 3.13932 3.16471 Alpha virt. eigenvalues -- 3.17893 3.22483 3.24352 3.25084 3.25327 Alpha virt. eigenvalues -- 3.26045 3.29477 3.31078 3.31618 3.32419 Alpha virt. eigenvalues -- 3.33234 3.33566 3.34056 3.35787 3.40499 Alpha virt. eigenvalues -- 3.40649 3.43048 3.45216 3.47824 3.48021 Alpha virt. eigenvalues -- 3.48867 3.50058 3.51973 3.52259 3.53389 Alpha virt. eigenvalues -- 3.55208 3.56641 3.58525 3.59687 3.59985 Alpha virt. eigenvalues -- 3.60954 3.65131 3.66350 3.66859 3.67943 Alpha virt. eigenvalues -- 3.68419 3.69562 3.69836 3.71473 3.72720 Alpha virt. eigenvalues -- 3.74351 3.76049 3.76634 3.77885 3.78807 Alpha virt. eigenvalues -- 3.80280 3.80878 3.84232 3.84544 3.85304 Alpha virt. eigenvalues -- 3.86177 3.89370 3.90479 3.91733 3.91944 Alpha virt. eigenvalues -- 3.92589 3.93405 3.94479 3.96062 3.96518 Alpha virt. eigenvalues -- 3.97251 3.97964 3.98647 3.98966 4.00276 Alpha virt. eigenvalues -- 4.00752 4.01120 4.02076 4.03503 4.03739 Alpha virt. eigenvalues -- 4.05500 4.06165 4.07153 4.09092 4.09662 Alpha virt. eigenvalues -- 4.11003 4.11849 4.12504 4.14709 4.15390 Alpha virt. eigenvalues -- 4.16453 4.16824 4.18278 4.19192 4.22935 Alpha virt. eigenvalues -- 4.23072 4.24265 4.25499 4.27889 4.28162 Alpha virt. eigenvalues -- 4.29423 4.29588 4.32096 4.33313 4.35169 Alpha virt. eigenvalues -- 4.35779 4.36942 4.37937 4.40475 4.40865 Alpha virt. eigenvalues -- 4.44364 4.47408 4.52325 4.55655 4.57449 Alpha virt. eigenvalues -- 4.63977 4.72171 4.77214 4.82402 4.85682 Alpha virt. eigenvalues -- 4.91900 4.95345 4.96045 5.02603 5.22172 Alpha virt. eigenvalues -- 5.23406 5.25912 5.34175 5.56447 5.62644 Alpha virt. eigenvalues -- 5.63430 5.66726 5.70502 5.71492 5.74302 Alpha virt. eigenvalues -- 5.78942 5.81392 5.94143 5.99265 6.10325 Alpha virt. eigenvalues -- 6.14982 6.33372 6.39350 6.66675 6.81829 Alpha virt. eigenvalues -- 7.39443 7.41731 7.44481 7.44734 7.54308 Alpha virt. eigenvalues -- 7.59229 7.65203 7.66143 7.68376 7.80477 Alpha virt. eigenvalues -- 7.83369 7.84753 7.87378 7.87653 8.03568 Alpha virt. eigenvalues -- 24.85984 24.94378 25.07395 25.12517 25.16311 Alpha virt. eigenvalues -- 25.17898 25.18790 25.21772 25.24117 25.25327 Alpha virt. eigenvalues -- 25.28799 25.29052 25.30068 25.34289 37.13113 Alpha virt. eigenvalues -- 51.72592 51.78281 51.82300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.377296 0.365077 0.382750 -2.943320 0.075872 3.158029 2 O 0.365077 8.240290 -0.000308 0.048314 0.000748 -0.102084 3 N 0.382750 -0.000308 6.980951 0.334912 0.027419 -0.185944 4 C -2.943320 0.048314 0.334912 8.797806 0.398249 -3.284462 5 O 0.075872 0.000748 0.027419 0.398249 8.224013 0.117056 6 C 3.158029 -0.102084 -0.185944 -3.284462 0.117056 9.896073 7 H -0.035720 0.000263 0.001684 -0.028325 -0.004172 0.497727 8 C -5.898960 0.089256 -0.022761 2.624764 -0.118439 -3.076534 9 H -0.038787 -0.002252 -0.001987 -0.009479 0.000202 -0.049403 10 C -2.254352 0.053354 -0.434410 -0.123736 -0.182899 -0.893847 11 C 1.486116 -0.122970 0.063376 -0.696470 0.042681 0.722761 12 C 0.033384 -0.042599 0.002978 -0.166726 0.006042 0.044267 13 C -0.040034 -0.002717 -0.004869 0.089092 -0.001421 -0.024504 14 C 0.218060 -0.006664 -0.028855 -0.478326 -0.018420 0.150270 15 C -0.738430 0.057799 -0.153895 1.217003 0.009378 -0.666110 16 H 0.002755 -0.000047 0.003249 0.027363 -0.010972 -0.002839 17 H 0.000223 -0.000005 0.000461 0.000435 0.000050 -0.000063 18 H -0.000061 0.000011 0.000703 0.000161 0.000008 -0.000044 19 H 0.000410 0.000031 0.000825 0.000648 -0.000007 0.000049 20 H 0.018221 -0.007255 0.008832 -0.005806 0.000186 0.006284 21 C 1.077848 0.004861 -0.023371 -1.048844 -0.024304 0.782752 22 H -0.003191 0.000009 0.000111 -0.000072 0.000074 -0.008129 23 C -1.122249 0.008810 0.076058 0.970130 -0.046262 -1.283593 24 H 0.016882 -0.000077 -0.004995 -0.052251 0.002029 0.016514 25 O 0.125901 -0.003114 -0.053934 -0.123350 -0.002151 0.099062 26 C 1.174349 -0.046410 0.000528 -0.670060 0.005839 0.865634 27 C -1.395637 -0.011073 0.022214 0.842256 0.008192 -0.721950 28 H 0.001340 0.000014 -0.000005 -0.002116 0.000007 0.002199 29 H -0.056678 0.001934 -0.002071 0.008008 -0.000063 0.009230 7 8 9 10 11 12 1 C -0.035720 -5.898960 -0.038787 -2.254352 1.486116 0.033384 2 O 0.000263 0.089256 -0.002252 0.053354 -0.122970 -0.042599 3 N 0.001684 -0.022761 -0.001987 -0.434410 0.063376 0.002978 4 C -0.028325 2.624764 -0.009479 -0.123736 -0.696470 -0.166726 5 O -0.004172 -0.118439 0.000202 -0.182899 0.042681 0.006042 6 C 0.497727 -3.076534 -0.049403 -0.893847 0.722761 0.044267 7 H 0.488986 -0.026563 -0.002895 0.003546 -0.002238 -0.000162 8 C -0.026563 11.473161 0.517096 1.217322 -1.177946 -0.161157 9 H -0.002895 0.517096 0.488086 -0.006182 0.000833 0.000219 10 C 0.003546 1.217322 -0.006182 11.462834 -1.461630 0.805972 11 C -0.002238 -1.177946 0.000833 -1.461630 7.193161 -0.330943 12 C -0.000162 -0.161157 0.000219 0.805972 -0.330943 6.870484 13 C 0.000053 0.024546 -0.000096 -1.104869 0.221866 -0.157474 14 C -0.000487 -0.109041 0.000303 1.501793 -0.100320 1.147959 15 C 0.000785 0.689563 -0.001038 -2.806091 -0.160700 -2.159505 16 H 0.000003 0.000190 0.000003 -0.073137 0.001477 -0.004174 17 H -0.000000 0.000005 -0.000000 0.023158 -0.003869 0.012667 18 H 0.000000 0.000008 -0.000000 0.004036 0.002166 -0.047927 19 H 0.000000 -0.000239 0.000000 0.012011 -0.058762 0.438219 20 H -0.000001 -0.002893 0.000000 -0.066015 0.482928 -0.094439 21 C -0.007974 -0.954970 0.015510 -0.003974 0.069975 0.003413 22 H 0.000785 0.001701 -0.000114 0.000130 -0.000055 -0.000000 23 C -0.023745 1.329229 -0.007609 0.175212 -0.122281 0.000911 24 H -0.000865 -0.010119 0.000009 -0.005060 0.001443 -0.000086 25 O 0.000825 -0.269473 0.003522 -0.079938 0.000157 -0.007300 26 C -0.004430 -1.251737 -0.018402 -0.012819 0.108156 -0.000594 27 C 0.011974 1.028927 -0.017256 0.056897 -0.091975 -0.005984 28 H -0.000100 -0.010392 0.000947 -0.000070 0.000132 0.000007 29 H -0.000022 0.000089 -0.000171 0.007988 -0.004924 -0.000715 13 14 15 16 17 18 1 C -0.040034 0.218060 -0.738430 0.002755 0.000223 -0.000061 2 O -0.002717 -0.006664 0.057799 -0.000047 -0.000005 0.000011 3 N -0.004869 -0.028855 -0.153895 0.003249 0.000461 0.000703 4 C 0.089092 -0.478326 1.217003 0.027363 0.000435 0.000161 5 O -0.001421 -0.018420 0.009378 -0.010972 0.000050 0.000008 6 C -0.024504 0.150270 -0.666110 -0.002839 -0.000063 -0.000044 7 H 0.000053 -0.000487 0.000785 0.000003 -0.000000 0.000000 8 C 0.024546 -0.109041 0.689563 0.000190 0.000005 0.000008 9 H -0.000096 0.000303 -0.001038 0.000003 -0.000000 -0.000000 10 C -1.104869 1.501793 -2.806091 -0.073137 0.023158 0.004036 11 C 0.221866 -0.100320 -0.160700 0.001477 -0.003869 0.002166 12 C -0.157474 1.147959 -2.159505 -0.004174 0.012667 -0.047927 13 C 5.773113 -0.689306 1.600218 0.012442 -0.061791 0.444978 14 C -0.689306 10.447257 -5.807897 -0.097071 0.435768 -0.049592 15 C 1.600218 -5.807897 14.196968 0.498283 -0.049331 0.003944 16 H 0.012442 -0.097071 0.498283 0.524941 -0.005339 -0.000219 17 H -0.061791 0.435768 -0.049331 -0.005339 0.552537 -0.005046 18 H 0.444978 -0.049592 0.003944 -0.000219 -0.005046 0.551417 19 H -0.046900 0.009014 0.002205 0.000063 -0.000239 -0.005052 20 H 0.013250 -0.005720 0.022414 -0.000180 0.000057 -0.000217 21 C -0.001935 -0.011414 -0.105549 0.001731 -0.000000 -0.000002 22 H 0.000001 -0.000015 0.000018 -0.000000 -0.000000 0.000000 23 C 0.006716 -0.026999 0.138212 -0.003826 0.000028 -0.000003 24 H -0.000005 0.006175 0.000729 0.000160 -0.000000 -0.000000 25 O 0.000611 0.041761 0.035118 -0.000295 -0.000009 0.000000 26 C -0.001855 -0.027436 -0.121141 0.001377 0.000017 0.000000 27 C 0.001823 0.015102 0.092174 -0.000420 0.000001 0.000002 28 H -0.000001 -0.000018 -0.000192 0.000000 -0.000000 -0.000000 29 H -0.000040 0.001180 0.001552 -0.000010 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000410 0.018221 1.077848 -0.003191 -1.122249 0.016882 2 O 0.000031 -0.007255 0.004861 0.000009 0.008810 -0.000077 3 N 0.000825 0.008832 -0.023371 0.000111 0.076058 -0.004995 4 C 0.000648 -0.005806 -1.048844 -0.000072 0.970130 -0.052251 5 O -0.000007 0.000186 -0.024304 0.000074 -0.046262 0.002029 6 C 0.000049 0.006284 0.782752 -0.008129 -1.283593 0.016514 7 H 0.000000 -0.000001 -0.007974 0.000785 -0.023745 -0.000865 8 C -0.000239 -0.002893 -0.954970 0.001701 1.329229 -0.010119 9 H 0.000000 0.000000 0.015510 -0.000114 -0.007609 0.000009 10 C 0.012011 -0.066015 -0.003974 0.000130 0.175212 -0.005060 11 C -0.058762 0.482928 0.069975 -0.000055 -0.122281 0.001443 12 C 0.438219 -0.094439 0.003413 -0.000000 0.000911 -0.000086 13 C -0.046900 0.013250 -0.001935 0.000001 0.006716 -0.000005 14 C 0.009014 -0.005720 -0.011414 -0.000015 -0.026999 0.006175 15 C 0.002205 0.022414 -0.105549 0.000018 0.138212 0.000729 16 H 0.000063 -0.000180 0.001731 -0.000000 -0.003826 0.000160 17 H -0.000239 0.000057 -0.000000 -0.000000 0.000028 -0.000000 18 H -0.005052 -0.000217 -0.000002 0.000000 -0.000003 -0.000000 19 H 0.551524 -0.005521 0.000001 0.000000 -0.000003 0.000000 20 H -0.005521 0.514875 0.000018 -0.000000 -0.000009 -0.000000 21 C 0.000001 0.000018 7.599267 0.436298 -1.115373 0.008992 22 H 0.000000 -0.000000 0.436298 0.500262 -0.031831 -0.002788 23 C -0.000003 -0.000009 -1.115373 -0.031831 6.568570 0.410497 24 H 0.000000 -0.000000 0.008992 -0.002788 0.410497 0.465689 25 O 0.000000 0.000019 0.041344 0.004349 0.049967 -0.029108 26 C -0.000003 0.000384 1.098819 -0.007005 -1.251858 0.027973 27 C -0.000001 -0.000025 -1.466212 -0.019741 1.047465 -0.024826 28 H 0.000000 -0.000000 -0.018756 -0.002646 -0.010447 0.000062 29 H -0.000000 0.000003 -0.023656 0.000060 0.025183 -0.000231 25 26 27 28 29 1 C 0.125901 1.174349 -1.395637 0.001340 -0.056678 2 O -0.003114 -0.046410 -0.011073 0.000014 0.001934 3 N -0.053934 0.000528 0.022214 -0.000005 -0.002071 4 C -0.123350 -0.670060 0.842256 -0.002116 0.008008 5 O -0.002151 0.005839 0.008192 0.000007 -0.000063 6 C 0.099062 0.865634 -0.721950 0.002199 0.009230 7 H 0.000825 -0.004430 0.011974 -0.000100 -0.000022 8 C -0.269473 -1.251737 1.028927 -0.010392 0.000089 9 H 0.003522 -0.018402 -0.017256 0.000947 -0.000171 10 C -0.079938 -0.012819 0.056897 -0.000070 0.007988 11 C 0.000157 0.108156 -0.091975 0.000132 -0.004924 12 C -0.007300 -0.000594 -0.005984 0.000007 -0.000715 13 C 0.000611 -0.001855 0.001823 -0.000001 -0.000040 14 C 0.041761 -0.027436 0.015102 -0.000018 0.001180 15 C 0.035118 -0.121141 0.092174 -0.000192 0.001552 16 H -0.000295 0.001377 -0.000420 0.000000 -0.000010 17 H -0.000009 0.000017 0.000001 -0.000000 0.000000 18 H 0.000000 0.000000 0.000002 -0.000000 -0.000000 19 H 0.000000 -0.000003 -0.000001 0.000000 -0.000000 20 H 0.000019 0.000384 -0.000025 -0.000000 0.000003 21 C 0.041344 1.098819 -1.466212 -0.018756 -0.023656 22 H 0.004349 -0.007005 -0.019741 -0.002646 0.000060 23 C 0.049967 -1.251858 1.047465 -0.010447 0.025183 24 H -0.029108 0.027973 -0.024826 0.000062 -0.000231 25 O 8.200065 0.160755 0.002353 0.004200 -0.030571 26 C 0.160755 6.545639 -1.130321 -0.019474 0.422129 27 C 0.002353 -1.130321 7.482473 0.427027 0.011545 28 H 0.004200 -0.019474 0.427027 0.501227 -0.002755 29 H -0.030571 0.422129 0.011545 -0.002755 0.460242 Mulliken charges: 1 1 C 0.012907 2 O -0.523195 3 N 0.010351 4 C 0.274202 5 O -0.508933 6 C -0.068403 7 H 0.131069 8 C 0.095365 9 H 0.128939 10 C 0.184775 11 C -0.062148 12 C -0.186737 13 C -0.050893 14 C -0.517061 15 C 0.203515 16 H 0.124493 17 H 0.100284 18 H 0.100728 19 H 0.101725 20 H 0.120611 21 C -0.334495 22 H 0.131790 23 C 0.239099 24 H 0.173257 25 O -0.170763 26 C 0.151947 27 C -0.165002 28 H 0.129811 29 H 0.172762 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012907 2 O -0.523195 3 N 0.010351 4 C 0.274202 5 O -0.508933 6 C 0.062667 8 C 0.224303 10 C 0.184775 11 C 0.058463 12 C -0.085012 13 C 0.049835 14 C -0.416776 15 C 0.328008 21 C -0.202705 23 C 0.412356 25 O -0.170763 26 C 0.324708 27 C -0.035191 Electronic spatial extent (au): = 4109.0611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7423 Y= -0.0606 Z= -0.6031 Tot= 4.7809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5963 YY= -110.5926 ZZ= -108.1269 XY= -0.4773 XZ= -4.4510 YZ= 6.9873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8423 YY= -11.1540 ZZ= -8.6883 XY= -0.4773 XZ= -4.4510 YZ= 6.9873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.8740 YYY= -19.1453 ZZZ= 2.7180 XYY= -17.2912 XXY= 10.7073 XXZ= -0.7630 XZZ= -9.4066 YZZ= 13.6308 YYZ= -13.7078 XYZ= 21.8594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3672.6341 YYYY= -984.6040 ZZZZ= -594.2278 XXXY= 20.5810 XXXZ= -96.2098 YYYX= 6.3682 YYYZ= 40.2936 ZZZX= -5.0310 ZZZY= -2.8218 XXYY= -765.1159 XXZZ= -829.4739 YYZZ= -254.3723 XXYZ= 9.5219 YYXZ= -0.7519 ZZXY= -18.0110 N-N= 1.298183984338D+03 E-N=-4.505395931937D+03 KE= 8.146398401140D+02 B after Tr= 0.005222 0.024695 -0.003057 Rot= 0.999997 -0.001770 -0.000376 -0.001428 Ang= -0.26 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 O,4,B4,3,A3,1,D2,0 C,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 C,3,B9,1,A8,2,D7,0 C,10,B10,3,A9,1,D8,0 C,11,B11,10,A10,3,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,3,A13,1,D12,0 H,15,B15,10,A14,3,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,11,A17,10,D16,0 H,11,B19,10,A18,3,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 C,21,B22,22,A21,1,D20,0 H,23,B23,21,A22,22,D21,0 O,23,B24,21,A23,22,D22,0 C,25,B25,23,A24,21,D23,0 C,21,B26,22,A25,23,D24,0 H,27,B27,21,A26,22,D25,0 H,26,B28,27,A27,21,D26,0 Variables: B1=1.21605206 B2=1.40764051 B3=1.40685156 B4=1.21589598 B5=1.49051505 B6=1.08267673 B7=1.4886305 B8=1.08266892 B9=1.4167974 B10=1.39629545 B11=1.39426007 B12=1.3958518 B13=1.39643973 B14=1.39695454 B15=1.08424145 B16=1.0853808 B17=1.08527148 B18=1.08534515 B19=1.08375748 B20=4.17642349 B21=1.08138647 B22=1.42040682 B23=1.08297687 B24=1.37337627 B25=1.37225012 B26=1.37955847 B27=1.08141343 B28=1.08289496 A1=125.26938023 A2=111.04938448 A3=125.23648157 A4=128.20230447 A5=118.56977713 A6=128.22219738 A7=118.622754 A8=124.28394514 A9=119.69588492 A10=119.31243911 A11=120.39031451 A12=119.80406597 A13=119.529504 A14=119.75347414 A15=119.53377959 A16=120.10581991 A17=119.48396335 A18=119.69777956 A19=133.42376428 A20=143.30840427 A21=125.46469347 A22=128.69665938 A23=108.31055437 A24=103.39727153 A25=128.03647156 A26=128.02369675 A27=128.89021224 D1=176.35059878 D2=-176.40166706 D3=178.42854754 D4=28.28224868 D5=-178.12946887 D6=-27.21236146 D7=-8.73143542 D8=50.62826104 D9=-179.28915577 D10=-0.7061174 D11=0.37176186 D12=-129.00723898 D13=-0.359039 D14=179.67789067 D15=-179.59851998 D16=179.67526258 D17=0.21305365 D18=-136.74497222 D19=-131.28625026 D20=73.30436862 D21=24.05869103 D22=171.24695847 D23=28.01539343 D24=-169.08605043 D25=-0.0697098 D26=165.16501188 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-21\FTS\RMP2-FC\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\1 1-Apr-2024\0\\#N MP2/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom =Connectivity freq\\C14H11O3N exo transition state (MP2)\\0,1\C,-0.047 0404913,-0.0657128395,-0.0078863305\O,-0.0369358856,-0.0459416375,1.20 79630016\N,1.0953378138,-0.0935465277,-0.829864984\C,0.7389616133,-0.1 948616262,-2.1870542018\O,1.5213128765,-0.301077224,-3.1117421433\C,-0 .7482837179,-0.1133361854,-2.2426424186\H,-1.2625504532,-0.5908568426, -3.0670771594\C,-1.2229509113,-0.0276538851,-0.9199208494\H,-2.1691396 023,-0.4139705851,-0.5626277406\C,2.421147113,0.075202181,-0.359685817 8\C,2.8750558738,-0.6872536401,0.7183999636\C,4.1764070552,-0.50406356 72,1.1841119466\C,5.0224038551,0.4210872257,0.5702816196\C,4.560113688 8,1.1731310187,-0.5117358794\C,3.2568122104,1.0093015511,-0.9766170854 \H,2.8871757416,1.5926284143,-1.8124868022\H,5.2130223804,1.8945028101 ,-0.9927602728\H,6.0366197654,0.5552837903,0.9324577534\H,4.530374411, -1.09146527,2.0253256243\H,2.2110957911,-1.4051620219,1.1856203044\C,- 2.2536629856,1.9938245247,-2.8943437095\H,-2.840612468,1.8636064909,-3 .7931931265\C,-0.8400352286,1.8838145629,-2.8100233919\H,-0.1030915867 ,2.011027459,-3.5933303862\O,-0.4480347762,2.3056914394,-1.563220314\C ,-1.5398622115,2.0337625879,-0.7777026947\C,-2.7015177685,2.0883500248 ,-1.5929319418\H,-3.7212620861,2.0504415963,-1.2349661864\H,-1.4311559 476,2.2894833958,0.2689354071\\Version=ES64L-G16RevC.01\State=1-A\HF=- 815.7331713\MP2=-818.5975137\RMSD=6.225e-09\RMSF=7.411e-06\Dipole=-1.2 715179,0.5407027,-0.464037\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 3 days 17 hours 56 minutes 25.9 seconds. Elapsed time: 0 days 5 hours 43 minutes 17.7 seconds. File lengths (MBytes): RWF= 121798 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 11 12:11:59 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" ------------------------------------ C14H11O3N exo transition state (MP2) ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0470404913,-0.0657128395,-0.0078863305 O,0,-0.0369358856,-0.0459416375,1.2079630016 N,0,1.0953378138,-0.0935465277,-0.829864984 C,0,0.7389616133,-0.1948616262,-2.1870542018 O,0,1.5213128765,-0.301077224,-3.1117421433 C,0,-0.7482837179,-0.1133361854,-2.2426424186 H,0,-1.2625504532,-0.5908568426,-3.0670771594 C,0,-1.2229509113,-0.0276538851,-0.9199208494 H,0,-2.1691396023,-0.4139705851,-0.5626277406 C,0,2.421147113,0.075202181,-0.3596858178 C,0,2.8750558738,-0.6872536401,0.7183999636 C,0,4.1764070552,-0.5040635672,1.1841119466 C,0,5.0224038551,0.4210872257,0.5702816196 C,0,4.5601136888,1.1731310187,-0.5117358794 C,0,3.2568122104,1.0093015511,-0.9766170854 H,0,2.8871757416,1.5926284143,-1.8124868022 H,0,5.2130223804,1.8945028101,-0.9927602728 H,0,6.0366197654,0.5552837903,0.9324577534 H,0,4.530374411,-1.09146527,2.0253256243 H,0,2.2110957911,-1.4051620219,1.1856203044 C,0,-2.2536629856,1.9938245247,-2.8943437095 H,0,-2.840612468,1.8636064909,-3.7931931265 C,0,-0.8400352286,1.8838145629,-2.8100233919 H,0,-0.1030915867,2.011027459,-3.5933303862 O,0,-0.4480347762,2.3056914394,-1.563220314 C,0,-1.5398622115,2.0337625879,-0.7777026947 C,0,-2.7015177685,2.0883500248,-1.5929319418 H,0,-3.7212620861,2.0504415963,-1.2349661864 H,0,-1.4311559476,2.2894833958,0.2689354071 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2161 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4076 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4886 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4069 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.4168 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.2159 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0827 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4079 calculate D2E/DX2 analytically ! ! R10 R(6,23) 2.0782 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0827 calculate D2E/DX2 analytically ! ! R12 R(8,26) 2.0905 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3963 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.397 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3943 calculate D2E/DX2 analytically ! ! R16 R(11,20) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3959 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.0853 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3964 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.0853 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3934 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0854 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0842 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4204 calculate D2E/DX2 analytically ! ! R26 R(21,27) 1.3796 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.083 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.3734 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3723 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.4202 calculate D2E/DX2 analytically ! ! R31 R(26,29) 1.0829 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.0814 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.2694 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 128.2222 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 106.488 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 111.0494 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 124.2839 calculate D2E/DX2 analytically ! ! A6 A(4,3,10) 124.4558 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 125.2365 calculate D2E/DX2 analytically ! ! A8 A(3,4,6) 106.5468 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 128.2023 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.5698 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 107.7396 calculate D2E/DX2 analytically ! ! A12 A(4,6,23) 96.1307 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 125.5983 calculate D2E/DX2 analytically ! ! A14 A(7,6,23) 101.244 calculate D2E/DX2 analytically ! ! A15 A(8,6,23) 100.5518 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 107.9218 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 118.6228 calculate D2E/DX2 analytically ! ! A18 A(1,8,26) 95.9282 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 125.6595 calculate D2E/DX2 analytically ! ! A20 A(6,8,26) 100.0807 calculate D2E/DX2 analytically ! ! A21 A(9,8,26) 101.3569 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 119.6959 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 119.5295 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 120.7736 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 119.3124 calculate D2E/DX2 analytically ! ! A26 A(10,11,20) 119.6978 calculate D2E/DX2 analytically ! ! A27 A(12,11,20) 120.9879 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 120.3903 calculate D2E/DX2 analytically ! ! A29 A(11,12,19) 119.484 calculate D2E/DX2 analytically ! ! A30 A(13,12,19) 120.1246 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 119.8041 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 120.1058 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.0901 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.3205 calculate D2E/DX2 analytically ! ! A35 A(13,14,17) 120.1447 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 119.5338 calculate D2E/DX2 analytically ! ! A37 A(10,15,14) 119.3935 calculate D2E/DX2 analytically ! ! A38 A(10,15,16) 119.7535 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 120.8521 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 125.4647 calculate D2E/DX2 analytically ! ! A41 A(22,21,27) 128.0365 calculate D2E/DX2 analytically ! ! A42 A(23,21,27) 105.8067 calculate D2E/DX2 analytically ! ! A43 A(6,23,21) 97.734 calculate D2E/DX2 analytically ! ! A44 A(6,23,24) 106.2787 calculate D2E/DX2 analytically ! ! A45 A(6,23,25) 91.9912 calculate D2E/DX2 analytically ! ! A46 A(21,23,24) 128.6967 calculate D2E/DX2 analytically ! ! A47 A(21,23,25) 108.3106 calculate D2E/DX2 analytically ! ! A48 A(24,23,25) 115.2342 calculate D2E/DX2 analytically ! ! A49 A(23,25,26) 103.3973 calculate D2E/DX2 analytically ! ! A50 A(8,26,25) 92.0543 calculate D2E/DX2 analytically ! ! A51 A(8,26,27) 97.0565 calculate D2E/DX2 analytically ! ! A52 A(8,26,29) 106.4631 calculate D2E/DX2 analytically ! ! A53 A(25,26,27) 108.3362 calculate D2E/DX2 analytically ! ! A54 A(25,26,29) 115.2519 calculate D2E/DX2 analytically ! ! A55 A(27,26,29) 128.8902 calculate D2E/DX2 analytically ! ! A56 A(21,27,26) 105.8627 calculate D2E/DX2 analytically ! ! A57 A(21,27,28) 128.0237 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 125.4464 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 176.3506 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) -8.7314 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -5.1819 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,10) 169.7361 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,6) -178.1974 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) -27.2124 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,26) 79.1797 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,6) 3.3952 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) 154.3802 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,26) -99.2277 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -176.4017 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,6) 4.8865 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 8.6908 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,6) -170.021 calculate D2E/DX2 analytically ! ! D15 D(1,3,10,11) 50.6283 calculate D2E/DX2 analytically ! ! D16 D(1,3,10,15) -129.0072 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) -135.1259 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,15) 45.2386 calculate D2E/DX2 analytically ! ! D19 D(3,4,6,7) -153.0567 calculate D2E/DX2 analytically ! ! D20 D(3,4,6,8) -2.5874 calculate D2E/DX2 analytically ! ! D21 D(3,4,6,23) 100.5764 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 28.2822 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 178.7516 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,23) -78.0847 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,1) -0.4938 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,9) -148.8916 calculate D2E/DX2 analytically ! ! D27 D(4,6,8,26) 99.1631 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,1) 147.3411 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,9) -1.0567 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,26) -113.0021 calculate D2E/DX2 analytically ! ! D31 D(23,6,8,1) -100.4937 calculate D2E/DX2 analytically ! ! D32 D(23,6,8,9) 111.1085 calculate D2E/DX2 analytically ! ! D33 D(23,6,8,26) -0.8369 calculate D2E/DX2 analytically ! ! D34 D(4,6,23,21) 179.1276 calculate D2E/DX2 analytically ! ! D35 D(4,6,23,24) 44.9451 calculate D2E/DX2 analytically ! ! D36 D(4,6,23,25) -72.0906 calculate D2E/DX2 analytically ! ! D37 D(7,6,23,21) 58.3474 calculate D2E/DX2 analytically ! ! D38 D(7,6,23,24) -75.8351 calculate D2E/DX2 analytically ! ! D39 D(7,6,23,25) 167.1292 calculate D2E/DX2 analytically ! ! D40 D(8,6,23,21) -71.499 calculate D2E/DX2 analytically ! ! D41 D(8,6,23,24) 154.3185 calculate D2E/DX2 analytically ! ! D42 D(8,6,23,25) 37.2828 calculate D2E/DX2 analytically ! ! D43 D(1,8,26,25) 73.8534 calculate D2E/DX2 analytically ! ! D44 D(1,8,26,27) -177.3846 calculate D2E/DX2 analytically ! ! D45 D(1,8,26,29) -43.258 calculate D2E/DX2 analytically ! ! D46 D(6,8,26,25) -35.5784 calculate D2E/DX2 analytically ! ! D47 D(6,8,26,27) 73.1835 calculate D2E/DX2 analytically ! ! D48 D(6,8,26,29) -152.6898 calculate D2E/DX2 analytically ! ! D49 D(9,8,26,25) -165.3434 calculate D2E/DX2 analytically ! ! D50 D(9,8,26,27) -56.5815 calculate D2E/DX2 analytically ! ! D51 D(9,8,26,29) 77.5452 calculate D2E/DX2 analytically ! ! D52 D(3,10,11,12) -179.2892 calculate D2E/DX2 analytically ! ! D53 D(3,10,11,20) 0.2131 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,12) 0.3417 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,20) 179.8439 calculate D2E/DX2 analytically ! ! D56 D(3,10,15,14) 179.9874 calculate D2E/DX2 analytically ! ! D57 D(3,10,15,16) -0.359 calculate D2E/DX2 analytically ! ! D58 D(11,10,15,14) 0.356 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,16) -179.9905 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,13) -0.7061 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,19) 179.6753 calculate D2E/DX2 analytically ! ! D62 D(20,11,12,13) 179.7983 calculate D2E/DX2 analytically ! ! D63 D(20,11,12,19) 0.1797 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,14) 0.3718 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) -179.5985 calculate D2E/DX2 analytically ! ! D66 D(19,12,13,14) 179.9879 calculate D2E/DX2 analytically ! ! D67 D(19,12,13,18) 0.0176 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 0.3366 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,17) 179.9609 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -179.6931 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,17) -0.0689 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,10) -0.6956 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,16) 179.6548 calculate D2E/DX2 analytically ! ! D74 D(17,14,15,10) 179.6779 calculate D2E/DX2 analytically ! ! D75 D(17,14,15,16) 0.0283 calculate D2E/DX2 analytically ! ! D76 D(22,21,23,6) -94.0565 calculate D2E/DX2 analytically ! ! D77 D(22,21,23,24) 24.0587 calculate D2E/DX2 analytically ! ! D78 D(22,21,23,25) 171.247 calculate D2E/DX2 analytically ! ! D79 D(27,21,23,6) 77.0276 calculate D2E/DX2 analytically ! ! D80 D(27,21,23,24) -164.8572 calculate D2E/DX2 analytically ! ! D81 D(27,21,23,25) -17.6689 calculate D2E/DX2 analytically ! ! D82 D(22,21,27,26) 170.8735 calculate D2E/DX2 analytically ! ! D83 D(22,21,27,28) -0.0697 calculate D2E/DX2 analytically ! ! D84 D(23,21,27,26) 0.096 calculate D2E/DX2 analytically ! ! D85 D(23,21,27,28) -170.8472 calculate D2E/DX2 analytically ! ! D86 D(6,23,25,26) -70.8053 calculate D2E/DX2 analytically ! ! D87 D(21,23,25,26) 28.0154 calculate D2E/DX2 analytically ! ! D88 D(24,23,25,26) -179.859 calculate D2E/DX2 analytically ! ! D89 D(23,25,26,8) 70.1749 calculate D2E/DX2 analytically ! ! D90 D(23,25,26,27) -27.9534 calculate D2E/DX2 analytically ! ! D91 D(23,25,26,29) 179.4716 calculate D2E/DX2 analytically ! ! D92 D(8,26,27,21) -77.0129 calculate D2E/DX2 analytically ! ! D93 D(8,26,27,28) 94.2318 calculate D2E/DX2 analytically ! ! D94 D(25,26,27,21) 17.5226 calculate D2E/DX2 analytically ! ! D95 D(25,26,27,28) -171.2327 calculate D2E/DX2 analytically ! ! D96 D(29,26,27,21) 165.165 calculate D2E/DX2 analytically ! ! D97 D(29,26,27,28) -23.5903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047040 -0.065713 -0.007886 2 8 0 -0.036936 -0.045942 1.207963 3 7 0 1.095338 -0.093547 -0.829865 4 6 0 0.738962 -0.194862 -2.187054 5 8 0 1.521313 -0.301077 -3.111742 6 6 0 -0.748284 -0.113336 -2.242642 7 1 0 -1.262550 -0.590857 -3.067077 8 6 0 -1.222951 -0.027654 -0.919921 9 1 0 -2.169140 -0.413971 -0.562628 10 6 0 2.421147 0.075202 -0.359686 11 6 0 2.875056 -0.687254 0.718400 12 6 0 4.176407 -0.504064 1.184112 13 6 0 5.022404 0.421087 0.570282 14 6 0 4.560114 1.173131 -0.511736 15 6 0 3.256812 1.009302 -0.976617 16 1 0 2.887176 1.592628 -1.812487 17 1 0 5.213022 1.894503 -0.992760 18 1 0 6.036620 0.555284 0.932458 19 1 0 4.530374 -1.091465 2.025326 20 1 0 2.211096 -1.405162 1.185620 21 6 0 -2.253663 1.993825 -2.894344 22 1 0 -2.840612 1.863606 -3.793193 23 6 0 -0.840035 1.883815 -2.810023 24 1 0 -0.103092 2.011027 -3.593330 25 8 0 -0.448035 2.305691 -1.563220 26 6 0 -1.539862 2.033763 -0.777703 27 6 0 -2.701518 2.088350 -1.592932 28 1 0 -3.721262 2.050442 -1.234966 29 1 0 -1.431156 2.289483 0.268935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216052 0.000000 3 N 1.407641 2.331749 0.000000 4 C 2.320183 3.485733 1.406852 0.000000 5 O 3.485549 4.599248 2.330555 1.215896 0.000000 6 C 2.342679 3.523810 2.322772 1.490515 2.437550 7 H 3.333450 4.480517 3.288172 2.222004 2.799261 8 C 1.488630 2.436156 2.320973 2.341514 3.522758 9 H 2.220884 2.795841 3.291033 3.338236 4.486666 10 C 2.497112 2.917939 1.416797 2.498391 2.919778 11 C 3.074484 3.021696 2.432490 3.639645 4.080654 12 C 4.410274 4.238243 3.703730 4.824562 5.054215 13 C 5.125477 5.120710 4.200846 5.131293 5.131906 14 C 4.797340 5.057308 3.702749 4.390820 4.262351 15 C 3.606874 4.090807 2.431004 3.042160 3.047591 16 H 3.823127 4.512035 2.649418 2.819618 2.672034 17 H 5.699183 6.014197 4.575391 5.080256 4.789507 18 H 6.187148 6.109456 5.286117 6.193485 6.121838 19 H 5.112616 4.756209 4.576836 5.737844 6.005716 20 H 2.884053 2.627095 2.650930 3.873879 4.490226 21 C 4.176423 5.089543 4.453650 3.774441 4.423153 22 H 5.084768 6.043057 5.301270 4.430612 4.916973 23 C 3.504493 4.529144 3.402448 2.683695 3.231215 24 H 4.143839 5.223784 3.674535 2.748202 2.866434 25 O 2.864161 3.657682 2.945531 2.837410 3.615452 26 C 2.688667 3.244507 3.387100 3.485122 4.502223 27 C 3.768104 4.415904 4.445116 4.171683 5.084137 28 H 4.414039 4.892544 5.287762 5.083449 6.044545 29 H 2.745789 2.877470 3.642714 4.112574 5.182379 6 7 8 9 10 6 C 0.000000 7 H 1.082677 0.000000 8 C 1.407921 2.220145 0.000000 9 H 2.220735 2.669356 1.082669 0.000000 10 C 3.691391 4.619873 3.688346 4.620737 0.000000 11 C 4.714419 5.608825 4.462379 5.211490 1.396295 12 C 6.012312 6.903796 5.814378 6.582186 2.408277 13 C 6.441971 7.331784 6.436344 7.327967 2.784064 14 C 5.729757 6.598851 5.920501 6.914068 2.409096 15 C 4.347865 5.230217 4.598562 5.624771 1.396955 16 H 4.038801 4.854053 4.507231 5.581659 2.151835 17 H 6.413329 7.239672 6.717272 7.746637 3.391932 18 H 7.520853 8.401655 7.514818 8.396977 3.869335 19 H 6.858318 7.729240 6.550338 7.213875 3.390904 20 H 4.709536 5.551103 4.257171 4.819263 2.150249 21 C 2.670395 2.773575 3.007838 3.352838 5.653269 22 H 3.269610 3.006978 3.801235 4.009337 6.532494 23 C 2.078209 2.523607 2.715294 3.478092 4.462123 24 H 2.598760 2.896738 3.543646 4.397082 4.536040 25 O 2.530506 3.363780 2.541423 3.370452 3.828287 26 C 2.717108 3.493818 2.090478 2.536463 4.438501 27 C 3.014078 3.379627 2.667691 2.758000 5.640510 28 H 3.812604 4.047018 3.264857 2.989055 6.511288 29 H 3.542299 4.410643 2.612633 2.923146 4.487588 11 12 13 14 15 11 C 0.000000 12 C 1.394260 0.000000 13 C 2.421046 1.395852 0.000000 14 C 2.795297 2.415805 1.396440 0.000000 15 C 2.428399 2.793685 2.419960 1.393395 0.000000 16 H 3.406376 3.877865 3.407241 2.160244 1.084241 17 H 3.880673 3.400951 2.156476 1.085381 2.147231 18 H 3.403705 2.155444 1.085271 2.155806 3.402650 19 H 2.147445 1.085345 2.155704 3.400877 3.879026 20 H 1.083757 2.162043 3.408413 3.878982 3.405646 21 C 6.822306 8.013679 8.210864 7.264841 5.917119 22 H 7.715583 8.922891 9.107568 8.124990 6.770637 23 C 5.732544 6.842498 6.923455 5.911751 4.572779 24 H 5.894158 6.889394 6.792222 5.651883 4.374882 25 O 5.020602 6.068609 6.166787 5.241170 3.968705 26 C 5.397569 6.554770 6.890655 6.166128 4.908887 27 C 6.644126 7.857381 8.192571 7.398507 6.086533 28 H 7.404190 8.645844 9.075539 8.359062 7.060045 29 H 5.254183 6.331368 6.725336 6.144184 5.016703 16 17 18 19 20 16 H 0.000000 17 H 2.484480 0.000000 18 H 4.304626 2.485616 0.000000 19 H 4.963191 4.300100 2.484938 0.000000 20 H 4.293306 4.964342 4.306051 2.486476 0.000000 21 C 5.268738 7.705665 9.243516 8.930024 6.937816 22 H 6.066645 8.526688 10.141437 9.844748 7.809814 23 C 3.869363 6.319974 7.941004 7.814998 6.007656 24 H 3.505447 5.919258 7.765179 7.916045 6.313809 25 O 3.419682 5.704566 7.165409 7.014477 5.328934 26 C 4.567717 6.757743 7.906556 7.380501 5.454404 27 C 5.614930 7.939630 9.224041 8.689262 6.637677 28 H 6.649404 8.938927 10.106903 9.412257 7.279650 29 H 4.844163 6.774437 7.695153 7.074996 5.268464 21 22 23 24 25 21 C 0.000000 22 H 1.081386 0.000000 23 C 1.420407 2.229202 0.000000 24 H 2.261379 2.748763 1.082977 0.000000 25 O 2.264828 3.300401 1.373376 2.080183 0.000000 26 C 2.234116 3.288478 2.154662 3.161105 1.372250 27 C 1.379558 2.216079 2.233442 3.280151 2.264135 28 H 2.215984 2.712006 3.287862 4.319096 3.299533 29 H 3.281808 4.320744 3.161325 4.093701 2.079323 26 27 28 29 26 C 0.000000 27 C 1.420219 0.000000 28 H 2.228873 1.081413 0.000000 29 H 1.082895 2.262924 2.750172 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326048 1.388981 0.392903 2 8 0 0.115084 2.434091 -0.045195 3 7 0 0.422090 0.215081 0.601949 4 6 0 -0.366377 -0.787674 1.195273 5 8 0 0.035114 -1.880951 1.544491 6 6 0 -1.754119 -0.248741 1.268474 7 1 0 -2.413025 -0.618743 2.043800 8 6 0 -1.729024 1.069411 0.774420 9 1 0 -2.375820 1.876154 1.095345 10 6 0 1.757668 0.031672 0.166165 11 6 0 2.722191 0.995179 0.467813 12 6 0 4.030826 0.813866 0.022212 13 6 0 4.377556 -0.325860 -0.705252 14 6 0 3.406276 -1.286412 -0.995080 15 6 0 2.091962 -1.109023 -0.567690 16 1 0 1.329766 -1.846591 -0.792700 17 1 0 3.669651 -2.174411 -1.560891 18 1 0 5.399032 -0.465432 -1.044252 19 1 0 4.781601 1.563645 0.250562 20 1 0 2.443079 1.874762 1.036110 21 6 0 -3.812301 -0.789151 -0.344862 22 1 0 -4.639342 -1.291560 0.137824 23 6 0 -2.474889 -1.264949 -0.394885 24 1 0 -2.114605 -2.282585 -0.308574 25 8 0 -1.763336 -0.462717 -1.252952 26 6 0 -2.413541 0.743110 -1.173671 27 6 0 -3.772433 0.497028 -0.842191 28 1 0 -4.561455 1.236553 -0.840723 29 1 0 -1.994877 1.534622 -1.782679 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0041269 0.3012876 0.2780062 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1298.1839843376 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.45D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.33D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306971.kestrel.chem.wisc.edu/Gau-67616.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. 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. SCF Done: E(RHF) = -815.733171325 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.15256444D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Permanent disk used for amplitudes= 1177264620 words. Estimated scratch disk usage= 18427152588 words. Actual scratch disk usage= 16529618636 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386393369D+00 E2= -0.3915072126D+00 alpha-beta T2 = 0.6883797934D+00 E2= -0.2081327961D+01 beta-beta T2 = 0.1386393369D+00 E2= -0.3915072126D+00 ANorm= 0.1402019425D+01 E2 = -0.2864342386D+01 EUMP2 = -0.81859751371176D+03 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 90. 87 vectors produced by pass 0 Test12= 3.42D-14 1.11D-09 XBig12= 6.88D+01 2.95D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.42D-14 1.11D-09 XBig12= 6.63D+00 2.23D-01. 87 vectors produced by pass 2 Test12= 3.42D-14 1.11D-09 XBig12= 2.29D-01 7.92D-02. 87 vectors produced by pass 3 Test12= 3.42D-14 1.11D-09 XBig12= 4.94D-03 7.02D-03. 87 vectors produced by pass 4 Test12= 3.42D-14 1.11D-09 XBig12= 7.24D-05 7.42D-04. 87 vectors produced by pass 5 Test12= 3.42D-14 1.11D-09 XBig12= 8.37D-07 6.78D-05. 87 vectors produced by pass 6 Test12= 3.42D-14 1.11D-09 XBig12= 7.70D-09 7.62D-06. 58 vectors produced by pass 7 Test12= 3.42D-14 1.11D-09 XBig12= 5.76D-11 7.73D-07. 5 vectors produced by pass 8 Test12= 3.42D-14 1.11D-09 XBig12= 4.07D-13 4.30D-08. 3 vectors produced by pass 9 Test12= 3.42D-14 1.11D-09 XBig12= 2.68D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 675 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 11811160064. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1890387072 In DefCFB: NBatch= 1 ICI= 63 ICA=488 LFMax= 70 Large arrays: LIAPS= 39842748288 LIARS= 3669726816 words. Semi-Direct transformation. ModeAB= 4 MOrb= 63 LenV= 11804328362 LASXX= 4892463765 LTotXX= 4892463765 LenRXX= 9812493621 LTotAB= 4920029856 MaxLAS= 5188725675 LenRXY= 0 NonZer= 14704957386 LenScr= 29525248000 LnRSAI= 5188725675 LnScr1= 10418147328 LExtra= 0 Total= 54944614624 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 63. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386393369D+00 E2= -0.3915072126D+00 alpha-beta T2 = 0.6883797934D+00 E2= -0.2081327961D+01 beta-beta T2 = 0.1386393369D+00 E2= -0.3915072126D+00 ANorm= 0.1982754885D+01 E2 = -0.2864342386D+01 EUMP2 = -0.81859751371176D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=1.11D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.01D-04 Max=2.01D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.70D-04 Max=1.07D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.73D-04 Max=1.17D-02 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=2.88D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=3.03D-05 Max=1.94D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.21D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=4.23D-06 Max=9.68D-05 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.64D-06 Max=5.37D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.64D-07 Max=2.49D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.74D-07 Max=5.04D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=8.12D-08 Max=2.41D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.62D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.96D-09 Max=1.72D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.36D-09 Max=9.07D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.06D-09 Max=3.00D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.41D-10 Max=1.99D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.84D-10 Max=6.25D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.20D-11 Max=2.94D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.69D-11 Max=8.47D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. Would need an additional 18277647877 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 1344 NAB= 2016 NAA= 0 NBB= 0 NumPrc= 16. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 1344 IRICut= 1297 DoRegI=F DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Discarding MO integrals. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63563 -20.54499 -20.54495 -15.61331 -11.37420 Alpha occ. eigenvalues -- -11.37411 -11.34323 -11.34297 -11.27881 -11.27135 Alpha occ. eigenvalues -- -11.26998 -11.26755 -11.26622 -11.23500 -11.23422 Alpha occ. eigenvalues -- -11.23370 -11.23302 -11.23206 -1.48500 -1.41444 Alpha occ. eigenvalues -- -1.39247 -1.28106 -1.15595 -1.12926 -1.09453 Alpha occ. eigenvalues -- -1.03571 -1.01586 -1.00122 -0.92276 -0.85668 Alpha occ. eigenvalues -- -0.84203 -0.82722 -0.82571 -0.80261 -0.77283 Alpha occ. eigenvalues -- -0.76112 -0.70654 -0.69795 -0.68180 -0.65251 Alpha occ. eigenvalues -- -0.64791 -0.63658 -0.63527 -0.61315 -0.61117 Alpha occ. eigenvalues -- -0.60526 -0.59941 -0.59167 -0.58840 -0.57907 Alpha occ. eigenvalues -- -0.56671 -0.54223 -0.51746 -0.50614 -0.49886 Alpha occ. eigenvalues -- -0.46360 -0.44957 -0.43463 -0.42321 -0.36920 Alpha occ. eigenvalues -- -0.35755 -0.33274 -0.31877 Alpha virt. eigenvalues -- 0.05109 0.05896 0.06457 0.06771 0.06951 Alpha virt. eigenvalues -- 0.07978 0.08375 0.08605 0.09126 0.09836 Alpha virt. eigenvalues -- 0.10129 0.10656 0.11407 0.11564 0.11930 Alpha virt. eigenvalues -- 0.12209 0.12594 0.13294 0.14324 0.14611 Alpha virt. eigenvalues -- 0.14935 0.15222 0.15390 0.16043 0.16388 Alpha virt. eigenvalues -- 0.17255 0.17688 0.18812 0.19198 0.19615 Alpha virt. eigenvalues -- 0.20123 0.20319 0.20592 0.21092 0.21411 Alpha virt. eigenvalues -- 0.21976 0.22837 0.23081 0.23264 0.23899 Alpha virt. eigenvalues -- 0.24176 0.24300 0.24758 0.25286 0.25746 Alpha virt. eigenvalues -- 0.26016 0.26087 0.26675 0.26964 0.27668 Alpha virt. eigenvalues -- 0.28088 0.28504 0.28802 0.29007 0.29480 Alpha virt. eigenvalues -- 0.30052 0.30397 0.31092 0.31234 0.31996 Alpha virt. eigenvalues -- 0.32863 0.32993 0.33789 0.33977 0.34286 Alpha virt. eigenvalues -- 0.34560 0.35218 0.35823 0.36227 0.36645 Alpha virt. eigenvalues -- 0.36912 0.37069 0.38182 0.38874 0.40039 Alpha virt. eigenvalues -- 0.40296 0.41859 0.42063 0.42511 0.43503 Alpha virt. eigenvalues -- 0.43590 0.44118 0.44426 0.45405 0.45872 Alpha virt. eigenvalues -- 0.45924 0.47025 0.47654 0.47672 0.48280 Alpha virt. eigenvalues -- 0.49519 0.50106 0.51088 0.51526 0.51980 Alpha virt. eigenvalues -- 0.52605 0.52867 0.54579 0.55197 0.56535 Alpha virt. eigenvalues -- 0.56918 0.57897 0.58692 0.60480 0.61120 Alpha virt. eigenvalues -- 0.61565 0.63197 0.64664 0.67162 0.67760 Alpha virt. eigenvalues -- 0.68347 0.68702 0.68848 0.69890 0.70481 Alpha virt. eigenvalues -- 0.71295 0.71474 0.72489 0.73368 0.73667 Alpha virt. eigenvalues -- 0.74419 0.75230 0.75787 0.77176 0.77694 Alpha virt. eigenvalues -- 0.77938 0.78014 0.79498 0.80122 0.80621 Alpha virt. eigenvalues -- 0.80855 0.81417 0.82613 0.82777 0.83263 Alpha virt. eigenvalues -- 0.83475 0.84059 0.84494 0.84743 0.85241 Alpha virt. eigenvalues -- 0.86035 0.87059 0.87241 0.88234 0.88377 Alpha virt. eigenvalues -- 0.89409 0.90186 0.91235 0.92035 0.92413 Alpha virt. eigenvalues -- 0.93350 0.94062 0.95208 0.95553 0.96146 Alpha virt. eigenvalues -- 0.97182 0.97704 0.98227 0.98420 0.98962 Alpha virt. eigenvalues -- 0.99702 0.99997 1.00868 1.01517 1.02599 Alpha virt. eigenvalues -- 1.03073 1.03721 1.04545 1.04929 1.05586 Alpha virt. eigenvalues -- 1.06692 1.07326 1.07779 1.09482 1.09881 Alpha virt. eigenvalues -- 1.10573 1.11528 1.13277 1.15684 1.17201 Alpha virt. eigenvalues -- 1.17331 1.18179 1.19378 1.21566 1.22421 Alpha virt. eigenvalues -- 1.23070 1.24100 1.25205 1.27859 1.29127 Alpha virt. eigenvalues -- 1.29840 1.30609 1.31641 1.33172 1.33964 Alpha virt. eigenvalues -- 1.35325 1.37324 1.37807 1.39239 1.39578 Alpha virt. eigenvalues -- 1.40057 1.40684 1.41758 1.42689 1.42794 Alpha virt. eigenvalues -- 1.44699 1.45098 1.45658 1.45979 1.46922 Alpha virt. eigenvalues -- 1.48034 1.48936 1.49971 1.51108 1.51516 Alpha virt. eigenvalues -- 1.53769 1.54938 1.55021 1.55946 1.56194 Alpha virt. eigenvalues -- 1.56994 1.57856 1.57974 1.58654 1.58783 Alpha virt. eigenvalues -- 1.60003 1.60825 1.61364 1.62235 1.63339 Alpha virt. eigenvalues -- 1.64260 1.64558 1.66772 1.67057 1.68858 Alpha virt. eigenvalues -- 1.69951 1.71650 1.72533 1.73044 1.73963 Alpha virt. eigenvalues -- 1.75426 1.75988 1.77341 1.78091 1.78741 Alpha virt. eigenvalues -- 1.80728 1.83245 1.83788 1.85183 1.85902 Alpha virt. eigenvalues -- 1.86677 1.87478 1.90696 1.91124 1.92307 Alpha virt. eigenvalues -- 1.93168 1.95683 1.97518 1.98987 2.03477 Alpha virt. eigenvalues -- 2.05686 2.06123 2.07304 2.08123 2.08913 Alpha virt. eigenvalues -- 2.09494 2.12396 2.13856 2.16130 2.18560 Alpha virt. eigenvalues -- 2.20653 2.21757 2.23119 2.25118 2.26810 Alpha virt. eigenvalues -- 2.28055 2.29030 2.30315 2.34728 2.34841 Alpha virt. eigenvalues -- 2.41322 2.41957 2.43111 2.45077 2.47381 Alpha virt. eigenvalues -- 2.50886 2.54208 2.55951 2.56666 2.58705 Alpha virt. eigenvalues -- 2.59200 2.60020 2.64329 2.66268 2.67924 Alpha virt. eigenvalues -- 2.70204 2.70463 2.71733 2.74626 2.80935 Alpha virt. eigenvalues -- 2.84443 2.89136 2.90264 2.93984 2.94218 Alpha virt. eigenvalues -- 2.94751 2.97092 2.97899 3.00702 3.01333 Alpha virt. eigenvalues -- 3.03231 3.03744 3.07208 3.07820 3.07953 Alpha virt. eigenvalues -- 3.09070 3.10189 3.13506 3.13932 3.16471 Alpha virt. eigenvalues -- 3.17893 3.22483 3.24352 3.25084 3.25327 Alpha virt. eigenvalues -- 3.26045 3.29477 3.31078 3.31618 3.32419 Alpha virt. eigenvalues -- 3.33234 3.33566 3.34056 3.35787 3.40499 Alpha virt. eigenvalues -- 3.40649 3.43048 3.45216 3.47824 3.48021 Alpha virt. eigenvalues -- 3.48867 3.50058 3.51973 3.52259 3.53389 Alpha virt. eigenvalues -- 3.55208 3.56641 3.58525 3.59687 3.59985 Alpha virt. eigenvalues -- 3.60954 3.65131 3.66350 3.66859 3.67943 Alpha virt. eigenvalues -- 3.68419 3.69562 3.69836 3.71473 3.72720 Alpha virt. eigenvalues -- 3.74351 3.76049 3.76634 3.77885 3.78807 Alpha virt. eigenvalues -- 3.80280 3.80878 3.84232 3.84544 3.85304 Alpha virt. eigenvalues -- 3.86177 3.89370 3.90479 3.91733 3.91944 Alpha virt. eigenvalues -- 3.92589 3.93405 3.94479 3.96062 3.96518 Alpha virt. eigenvalues -- 3.97251 3.97964 3.98647 3.98966 4.00276 Alpha virt. eigenvalues -- 4.00752 4.01120 4.02076 4.03503 4.03739 Alpha virt. eigenvalues -- 4.05500 4.06165 4.07153 4.09092 4.09662 Alpha virt. eigenvalues -- 4.11003 4.11849 4.12504 4.14709 4.15390 Alpha virt. eigenvalues -- 4.16453 4.16824 4.18278 4.19192 4.22935 Alpha virt. eigenvalues -- 4.23072 4.24265 4.25499 4.27889 4.28162 Alpha virt. eigenvalues -- 4.29423 4.29588 4.32096 4.33313 4.35169 Alpha virt. eigenvalues -- 4.35779 4.36942 4.37937 4.40475 4.40865 Alpha virt. eigenvalues -- 4.44364 4.47408 4.52325 4.55655 4.57449 Alpha virt. eigenvalues -- 4.63977 4.72171 4.77214 4.82402 4.85682 Alpha virt. eigenvalues -- 4.91900 4.95345 4.96045 5.02603 5.22172 Alpha virt. eigenvalues -- 5.23406 5.25912 5.34175 5.56447 5.62644 Alpha virt. eigenvalues -- 5.63430 5.66726 5.70502 5.71492 5.74302 Alpha virt. eigenvalues -- 5.78942 5.81392 5.94143 5.99265 6.10325 Alpha virt. eigenvalues -- 6.14982 6.33372 6.39350 6.66675 6.81829 Alpha virt. eigenvalues -- 7.39443 7.41731 7.44481 7.44734 7.54308 Alpha virt. eigenvalues -- 7.59229 7.65203 7.66143 7.68376 7.80477 Alpha virt. eigenvalues -- 7.83369 7.84753 7.87378 7.87653 8.03568 Alpha virt. eigenvalues -- 24.85984 24.94378 25.07395 25.12517 25.16311 Alpha virt. eigenvalues -- 25.17898 25.18790 25.21772 25.24117 25.25327 Alpha virt. eigenvalues -- 25.28799 25.29052 25.30068 25.34289 37.13113 Alpha virt. eigenvalues -- 51.72592 51.78281 51.82300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 12.377297 0.365077 0.382750 -2.943320 0.075872 3.158029 2 O 0.365077 8.240290 -0.000308 0.048314 0.000748 -0.102084 3 N 0.382750 -0.000308 6.980951 0.334912 0.027419 -0.185944 4 C -2.943320 0.048314 0.334912 8.797806 0.398249 -3.284462 5 O 0.075872 0.000748 0.027419 0.398249 8.224013 0.117056 6 C 3.158029 -0.102084 -0.185944 -3.284462 0.117056 9.896073 7 H -0.035720 0.000263 0.001684 -0.028325 -0.004172 0.497727 8 C -5.898960 0.089256 -0.022761 2.624764 -0.118439 -3.076534 9 H -0.038787 -0.002252 -0.001987 -0.009479 0.000202 -0.049403 10 C -2.254352 0.053354 -0.434410 -0.123736 -0.182899 -0.893847 11 C 1.486116 -0.122970 0.063376 -0.696470 0.042681 0.722761 12 C 0.033384 -0.042599 0.002978 -0.166726 0.006042 0.044267 13 C -0.040034 -0.002717 -0.004869 0.089092 -0.001421 -0.024504 14 C 0.218060 -0.006664 -0.028855 -0.478327 -0.018420 0.150270 15 C -0.738430 0.057799 -0.153895 1.217003 0.009378 -0.666110 16 H 0.002755 -0.000047 0.003249 0.027363 -0.010972 -0.002839 17 H 0.000223 -0.000005 0.000461 0.000435 0.000050 -0.000063 18 H -0.000061 0.000011 0.000703 0.000161 0.000008 -0.000044 19 H 0.000410 0.000031 0.000825 0.000648 -0.000007 0.000049 20 H 0.018221 -0.007255 0.008832 -0.005806 0.000186 0.006284 21 C 1.077848 0.004861 -0.023371 -1.048844 -0.024304 0.782752 22 H -0.003191 0.000009 0.000111 -0.000072 0.000074 -0.008129 23 C -1.122249 0.008810 0.076058 0.970130 -0.046262 -1.283593 24 H 0.016882 -0.000077 -0.004995 -0.052251 0.002029 0.016514 25 O 0.125901 -0.003114 -0.053934 -0.123350 -0.002151 0.099062 26 C 1.174349 -0.046410 0.000528 -0.670060 0.005839 0.865634 27 C -1.395637 -0.011073 0.022214 0.842256 0.008192 -0.721950 28 H 0.001340 0.000014 -0.000005 -0.002116 0.000007 0.002199 29 H -0.056678 0.001934 -0.002071 0.008008 -0.000063 0.009230 7 8 9 10 11 12 1 C -0.035720 -5.898960 -0.038787 -2.254352 1.486116 0.033384 2 O 0.000263 0.089256 -0.002252 0.053354 -0.122970 -0.042599 3 N 0.001684 -0.022761 -0.001987 -0.434410 0.063376 0.002978 4 C -0.028325 2.624764 -0.009479 -0.123736 -0.696470 -0.166726 5 O -0.004172 -0.118439 0.000202 -0.182899 0.042681 0.006042 6 C 0.497727 -3.076534 -0.049403 -0.893847 0.722761 0.044267 7 H 0.488986 -0.026563 -0.002895 0.003546 -0.002238 -0.000162 8 C -0.026563 11.473162 0.517096 1.217322 -1.177946 -0.161157 9 H -0.002895 0.517096 0.488086 -0.006182 0.000833 0.000219 10 C 0.003546 1.217322 -0.006182 11.462834 -1.461630 0.805972 11 C -0.002238 -1.177946 0.000833 -1.461630 7.193161 -0.330943 12 C -0.000162 -0.161157 0.000219 0.805972 -0.330943 6.870484 13 C 0.000053 0.024546 -0.000096 -1.104869 0.221866 -0.157474 14 C -0.000487 -0.109041 0.000303 1.501793 -0.100320 1.147959 15 C 0.000785 0.689563 -0.001038 -2.806091 -0.160700 -2.159505 16 H 0.000003 0.000190 0.000003 -0.073137 0.001477 -0.004174 17 H -0.000000 0.000005 -0.000000 0.023158 -0.003869 0.012667 18 H 0.000000 0.000008 -0.000000 0.004036 0.002166 -0.047927 19 H 0.000000 -0.000239 0.000000 0.012011 -0.058762 0.438219 20 H -0.000001 -0.002893 0.000000 -0.066015 0.482928 -0.094439 21 C -0.007974 -0.954970 0.015510 -0.003974 0.069975 0.003413 22 H 0.000785 0.001701 -0.000114 0.000130 -0.000055 -0.000000 23 C -0.023745 1.329229 -0.007609 0.175212 -0.122281 0.000911 24 H -0.000865 -0.010119 0.000009 -0.005060 0.001443 -0.000086 25 O 0.000825 -0.269473 0.003522 -0.079938 0.000157 -0.007300 26 C -0.004430 -1.251737 -0.018402 -0.012819 0.108156 -0.000594 27 C 0.011974 1.028927 -0.017256 0.056897 -0.091975 -0.005984 28 H -0.000100 -0.010392 0.000947 -0.000070 0.000132 0.000007 29 H -0.000022 0.000089 -0.000171 0.007988 -0.004924 -0.000715 13 14 15 16 17 18 1 C -0.040034 0.218060 -0.738430 0.002755 0.000223 -0.000061 2 O -0.002717 -0.006664 0.057799 -0.000047 -0.000005 0.000011 3 N -0.004869 -0.028855 -0.153895 0.003249 0.000461 0.000703 4 C 0.089092 -0.478327 1.217003 0.027363 0.000435 0.000161 5 O -0.001421 -0.018420 0.009378 -0.010972 0.000050 0.000008 6 C -0.024504 0.150270 -0.666110 -0.002839 -0.000063 -0.000044 7 H 0.000053 -0.000487 0.000785 0.000003 -0.000000 0.000000 8 C 0.024546 -0.109041 0.689563 0.000190 0.000005 0.000008 9 H -0.000096 0.000303 -0.001038 0.000003 -0.000000 -0.000000 10 C -1.104869 1.501793 -2.806091 -0.073137 0.023158 0.004036 11 C 0.221866 -0.100320 -0.160700 0.001477 -0.003869 0.002166 12 C -0.157474 1.147959 -2.159505 -0.004174 0.012667 -0.047927 13 C 5.773113 -0.689306 1.600218 0.012442 -0.061791 0.444978 14 C -0.689306 10.447257 -5.807897 -0.097071 0.435768 -0.049592 15 C 1.600218 -5.807897 14.196968 0.498283 -0.049331 0.003944 16 H 0.012442 -0.097071 0.498283 0.524941 -0.005339 -0.000219 17 H -0.061791 0.435768 -0.049331 -0.005339 0.552537 -0.005046 18 H 0.444978 -0.049592 0.003944 -0.000219 -0.005046 0.551417 19 H -0.046900 0.009014 0.002205 0.000063 -0.000239 -0.005052 20 H 0.013250 -0.005720 0.022414 -0.000180 0.000057 -0.000217 21 C -0.001935 -0.011414 -0.105549 0.001731 -0.000000 -0.000002 22 H 0.000001 -0.000015 0.000018 -0.000000 -0.000000 0.000000 23 C 0.006716 -0.026999 0.138212 -0.003826 0.000028 -0.000003 24 H -0.000005 0.006175 0.000729 0.000160 -0.000000 -0.000000 25 O 0.000611 0.041761 0.035118 -0.000295 -0.000009 0.000000 26 C -0.001855 -0.027436 -0.121141 0.001377 0.000017 0.000000 27 C 0.001823 0.015102 0.092174 -0.000420 0.000001 0.000002 28 H -0.000001 -0.000018 -0.000192 0.000000 -0.000000 -0.000000 29 H -0.000040 0.001180 0.001552 -0.000010 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000410 0.018221 1.077848 -0.003191 -1.122249 0.016882 2 O 0.000031 -0.007255 0.004861 0.000009 0.008810 -0.000077 3 N 0.000825 0.008832 -0.023371 0.000111 0.076058 -0.004995 4 C 0.000648 -0.005806 -1.048844 -0.000072 0.970130 -0.052251 5 O -0.000007 0.000186 -0.024304 0.000074 -0.046262 0.002029 6 C 0.000049 0.006284 0.782752 -0.008129 -1.283593 0.016514 7 H 0.000000 -0.000001 -0.007974 0.000785 -0.023745 -0.000865 8 C -0.000239 -0.002893 -0.954970 0.001701 1.329229 -0.010119 9 H 0.000000 0.000000 0.015510 -0.000114 -0.007609 0.000009 10 C 0.012011 -0.066015 -0.003974 0.000130 0.175212 -0.005060 11 C -0.058762 0.482928 0.069975 -0.000055 -0.122281 0.001443 12 C 0.438219 -0.094439 0.003413 -0.000000 0.000911 -0.000086 13 C -0.046900 0.013250 -0.001935 0.000001 0.006716 -0.000005 14 C 0.009014 -0.005720 -0.011414 -0.000015 -0.026999 0.006175 15 C 0.002205 0.022414 -0.105549 0.000018 0.138212 0.000729 16 H 0.000063 -0.000180 0.001731 -0.000000 -0.003826 0.000160 17 H -0.000239 0.000057 -0.000000 -0.000000 0.000028 -0.000000 18 H -0.005052 -0.000217 -0.000002 0.000000 -0.000003 -0.000000 19 H 0.551524 -0.005521 0.000001 0.000000 -0.000003 0.000000 20 H -0.005521 0.514875 0.000018 -0.000000 -0.000009 -0.000000 21 C 0.000001 0.000018 7.599267 0.436298 -1.115373 0.008992 22 H 0.000000 -0.000000 0.436298 0.500262 -0.031831 -0.002788 23 C -0.000003 -0.000009 -1.115373 -0.031831 6.568570 0.410497 24 H 0.000000 -0.000000 0.008992 -0.002788 0.410497 0.465689 25 O 0.000000 0.000019 0.041344 0.004349 0.049967 -0.029108 26 C -0.000003 0.000384 1.098819 -0.007005 -1.251858 0.027973 27 C -0.000001 -0.000025 -1.466212 -0.019741 1.047465 -0.024826 28 H 0.000000 -0.000000 -0.018756 -0.002646 -0.010447 0.000062 29 H -0.000000 0.000003 -0.023656 0.000060 0.025183 -0.000231 25 26 27 28 29 1 C 0.125901 1.174349 -1.395637 0.001340 -0.056678 2 O -0.003114 -0.046410 -0.011073 0.000014 0.001934 3 N -0.053934 0.000528 0.022214 -0.000005 -0.002071 4 C -0.123350 -0.670060 0.842256 -0.002116 0.008008 5 O -0.002151 0.005839 0.008192 0.000007 -0.000063 6 C 0.099062 0.865634 -0.721950 0.002199 0.009230 7 H 0.000825 -0.004430 0.011974 -0.000100 -0.000022 8 C -0.269473 -1.251737 1.028927 -0.010392 0.000089 9 H 0.003522 -0.018402 -0.017256 0.000947 -0.000171 10 C -0.079938 -0.012819 0.056897 -0.000070 0.007988 11 C 0.000157 0.108156 -0.091975 0.000132 -0.004924 12 C -0.007300 -0.000594 -0.005984 0.000007 -0.000715 13 C 0.000611 -0.001855 0.001823 -0.000001 -0.000040 14 C 0.041761 -0.027436 0.015102 -0.000018 0.001180 15 C 0.035118 -0.121141 0.092174 -0.000192 0.001552 16 H -0.000295 0.001377 -0.000420 0.000000 -0.000010 17 H -0.000009 0.000017 0.000001 -0.000000 0.000000 18 H 0.000000 0.000000 0.000002 -0.000000 -0.000000 19 H 0.000000 -0.000003 -0.000001 0.000000 -0.000000 20 H 0.000019 0.000384 -0.000025 -0.000000 0.000003 21 C 0.041344 1.098819 -1.466212 -0.018756 -0.023656 22 H 0.004349 -0.007005 -0.019741 -0.002646 0.000060 23 C 0.049967 -1.251858 1.047465 -0.010447 0.025183 24 H -0.029108 0.027973 -0.024826 0.000062 -0.000231 25 O 8.200065 0.160755 0.002353 0.004200 -0.030571 26 C 0.160755 6.545639 -1.130321 -0.019474 0.422129 27 C 0.002353 -1.130321 7.482473 0.427027 0.011545 28 H 0.004200 -0.019474 0.427027 0.501227 -0.002755 29 H -0.030571 0.422129 0.011545 -0.002755 0.460243 Mulliken charges: 1 1 C 0.012907 2 O -0.523196 3 N 0.010351 4 C 0.274202 5 O -0.508933 6 C -0.068402 7 H 0.131069 8 C 0.095365 9 H 0.128939 10 C 0.184775 11 C -0.062148 12 C -0.186737 13 C -0.050893 14 C -0.517061 15 C 0.203515 16 H 0.124493 17 H 0.100284 18 H 0.100728 19 H 0.101725 20 H 0.120611 21 C -0.334495 22 H 0.131790 23 C 0.239099 24 H 0.173257 25 O -0.170764 26 C 0.151947 27 C -0.165002 28 H 0.129811 29 H 0.172762 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012907 2 O -0.523196 3 N 0.010351 4 C 0.274202 5 O -0.508933 6 C 0.062667 8 C 0.224303 10 C 0.184775 11 C 0.058463 12 C -0.085012 13 C 0.049835 14 C -0.416776 15 C 0.328008 21 C -0.202705 23 C 0.412356 25 O -0.170764 26 C 0.324709 27 C -0.035191 APT charges: 1 1 C 1.071600 2 O -0.687689 3 N -0.965826 4 C 1.080875 5 O -0.689444 6 C -0.191560 7 H 0.031542 8 C -0.197837 9 H 0.027696 10 C 0.407609 11 C -0.095620 12 C -0.011669 13 C -0.060003 14 C -0.012221 15 C -0.100834 16 H 0.059909 17 H 0.033286 18 H 0.038023 19 H 0.032962 20 H 0.072585 21 C -0.097376 22 H 0.093444 23 C 0.255914 24 H 0.069514 25 O -0.485285 26 C 0.250815 27 C -0.094188 28 H 0.093489 29 H 0.070288 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.071600 2 O -0.687689 3 N -0.965826 4 C 1.080875 5 O -0.689444 6 C -0.160018 8 C -0.170141 10 C 0.407609 11 C -0.023035 12 C 0.021292 13 C -0.021980 14 C 0.021065 15 C -0.040925 21 C -0.003932 23 C 0.325428 25 O -0.485285 26 C 0.321103 27 C -0.000698 Electronic spatial extent (au): = 4109.0611 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.7423 Y= -0.0606 Z= -0.6031 Tot= 4.7809 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.5963 YY= -110.5926 ZZ= -108.1269 XY= -0.4773 XZ= -4.4510 YZ= 6.9873 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.8423 YY= -11.1540 ZZ= -8.6883 XY= -0.4773 XZ= -4.4510 YZ= 6.9873 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.8740 YYY= -19.1453 ZZZ= 2.7180 XYY= -17.2912 XXY= 10.7073 XXZ= -0.7630 XZZ= -9.4066 YZZ= 13.6308 YYZ= -13.7078 XYZ= 21.8594 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3672.6343 YYYY= -984.6040 ZZZZ= -594.2278 XXXY= 20.5810 XXXZ= -96.2097 YYYX= 6.3682 YYYZ= 40.2936 ZZZX= -5.0310 ZZZY= -2.8218 XXYY= -765.1159 XXZZ= -829.4739 YYZZ= -254.3723 XXYZ= 9.5219 YYXZ= -0.7519 ZZXY= -18.0110 N-N= 1.298183984338D+03 E-N=-4.505395930509D+03 KE= 8.146398402287D+02 Exact polarizability: 233.295 5.127 170.395 1.215 2.477 133.420 Approx polarizability: 176.382 7.358 178.702 4.693 4.044 146.693 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -433.8274 -0.9263 -0.0012 -0.0010 -0.0009 0.4643 Low frequencies --- 0.6294 38.4960 45.5643 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 23.9186586 22.4658874 50.0660775 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -433.8274 38.4960 45.5643 Red. masses -- 10.7400 6.2688 3.9639 Frc consts -- 1.1909 0.0055 0.0048 IR Inten -- 9.7242 1.7364 0.3958 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.05 -0.02 0.03 0.11 0.00 0.02 -0.06 2 8 -0.02 -0.01 -0.02 -0.00 0.04 0.13 0.01 -0.00 -0.09 3 7 0.01 -0.00 -0.02 -0.01 0.04 0.16 -0.00 0.02 -0.02 4 6 0.01 0.03 0.04 -0.03 0.04 0.12 0.01 0.04 0.01 5 8 -0.02 -0.00 -0.02 -0.03 0.05 0.15 0.01 0.04 0.01 6 6 0.14 0.24 0.38 -0.05 0.01 0.02 0.01 0.05 0.01 7 1 -0.09 -0.07 0.02 -0.09 0.01 -0.02 0.02 0.08 0.04 8 6 0.13 0.07 0.45 -0.04 0.01 0.01 0.01 0.03 -0.04 9 1 -0.08 0.07 -0.01 -0.08 -0.00 -0.05 0.00 0.04 -0.08 10 6 0.00 -0.00 -0.02 -0.05 0.01 0.07 0.00 0.01 -0.01 11 6 0.00 -0.00 -0.01 0.01 -0.02 0.01 0.05 -0.10 0.19 12 6 0.00 -0.00 -0.00 -0.04 -0.04 -0.12 0.06 -0.11 0.21 13 6 0.00 -0.00 -0.00 -0.14 -0.02 -0.20 0.01 -0.00 0.03 14 6 0.01 -0.00 -0.00 -0.19 0.01 -0.14 -0.04 0.11 -0.18 15 6 0.01 -0.00 -0.01 -0.15 0.03 -0.01 -0.05 0.12 -0.19 16 1 0.01 -0.00 -0.01 -0.19 0.06 0.04 -0.10 0.22 -0.35 17 1 0.01 -0.01 0.00 -0.27 0.03 -0.20 -0.08 0.19 -0.32 18 1 0.01 0.00 0.00 -0.18 -0.03 -0.31 0.01 -0.01 0.04 19 1 0.00 -0.00 0.00 -0.00 -0.07 -0.17 0.10 -0.20 0.37 20 1 -0.00 -0.01 -0.00 0.08 -0.04 0.07 0.08 -0.18 0.33 21 6 0.03 -0.04 -0.01 0.11 -0.05 -0.15 -0.02 -0.00 0.06 22 1 0.07 -0.00 0.09 0.08 -0.06 -0.22 -0.02 0.04 0.10 23 6 -0.18 -0.18 -0.39 0.13 -0.02 -0.01 -0.03 -0.03 0.09 24 1 0.02 -0.08 -0.15 0.14 -0.01 0.04 -0.04 -0.03 0.14 25 8 -0.01 0.02 0.05 0.19 -0.02 0.03 -0.02 -0.09 0.03 26 6 -0.17 -0.11 -0.41 0.16 -0.03 -0.04 -0.00 -0.07 -0.04 27 6 0.04 0.03 -0.04 0.13 -0.06 -0.17 -0.00 -0.03 -0.01 28 1 0.08 0.06 0.07 0.11 -0.08 -0.26 0.01 -0.02 -0.05 29 1 0.02 -0.05 -0.17 0.20 -0.04 -0.02 0.01 -0.11 -0.08 4 5 6 A A A Frequencies -- 72.9463 96.1745 143.9826 Red. masses -- 4.5258 7.3434 10.9983 Frc consts -- 0.0142 0.0400 0.1343 IR Inten -- 0.6117 2.0460 5.8262 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.04 -0.06 0.13 0.07 0.01 -0.03 0.02 2 8 -0.07 0.02 -0.08 -0.09 0.23 0.28 0.05 0.08 0.34 3 7 -0.01 0.04 -0.02 -0.02 0.12 -0.11 -0.02 -0.09 -0.18 4 6 0.03 0.04 0.03 0.05 0.06 -0.12 0.05 -0.00 0.07 5 8 0.08 0.08 0.09 0.10 0.05 -0.22 0.18 0.19 0.51 6 6 0.02 -0.01 -0.00 0.03 -0.00 -0.02 -0.00 -0.09 -0.10 7 1 -0.01 -0.06 -0.05 0.10 -0.04 0.02 -0.01 -0.07 -0.10 8 6 -0.03 -0.00 0.01 -0.04 0.01 0.02 -0.00 -0.08 -0.09 9 1 -0.01 -0.01 0.08 -0.12 -0.04 0.01 -0.01 -0.10 -0.06 10 6 -0.01 0.02 -0.03 -0.03 0.11 -0.12 0.01 -0.05 -0.10 11 6 0.03 -0.03 0.01 0.03 0.05 -0.12 -0.01 -0.04 -0.05 12 6 0.03 -0.10 0.05 0.06 -0.12 0.01 0.01 -0.00 0.00 13 6 -0.01 -0.12 0.06 0.02 -0.21 0.14 0.06 0.02 -0.01 14 6 -0.05 -0.06 0.01 -0.05 -0.12 0.09 0.10 0.01 -0.06 15 6 -0.05 0.01 -0.03 -0.07 0.04 -0.04 0.08 -0.03 -0.11 16 1 -0.09 0.06 -0.06 -0.12 0.10 -0.06 0.10 -0.04 -0.15 17 1 -0.08 -0.07 0.01 -0.09 -0.18 0.18 0.14 0.02 -0.07 18 1 -0.00 -0.18 0.10 0.05 -0.35 0.27 0.08 0.06 0.03 19 1 0.07 -0.15 0.08 0.11 -0.17 0.03 -0.02 0.01 0.05 20 1 0.06 -0.02 0.01 0.07 0.11 -0.20 -0.05 -0.05 -0.04 21 6 0.10 -0.17 -0.04 0.00 -0.04 0.04 -0.12 0.08 -0.03 22 1 0.18 -0.34 -0.07 -0.00 -0.00 0.07 -0.13 0.14 0.01 23 6 0.15 0.01 -0.16 0.01 -0.04 0.10 -0.15 -0.03 -0.13 24 1 0.30 0.05 -0.26 -0.00 -0.04 0.16 -0.24 -0.06 -0.19 25 8 0.02 0.20 -0.07 0.02 -0.11 0.04 -0.15 -0.06 -0.14 26 6 -0.13 0.11 0.10 0.02 -0.11 -0.05 -0.05 -0.02 -0.09 27 6 -0.09 -0.11 0.11 0.02 -0.07 -0.04 -0.05 0.08 -0.01 28 1 -0.19 -0.21 0.23 0.02 -0.07 -0.11 0.01 0.15 0.05 29 1 -0.26 0.23 0.15 0.03 -0.14 -0.10 -0.03 -0.04 -0.11 7 8 9 A A A Frequencies -- 151.3541 167.8535 249.5820 Red. masses -- 6.1643 6.2395 5.4691 Frc consts -- 0.0832 0.1036 0.2007 IR Inten -- 0.4323 0.3010 0.3662 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.02 -0.03 -0.01 0.02 0.05 0.02 -0.05 2 8 0.20 0.07 0.17 -0.15 -0.02 -0.12 0.06 0.05 0.03 3 7 0.07 0.04 0.11 0.10 0.11 0.21 0.00 0.03 -0.02 4 6 -0.04 0.04 -0.02 0.10 -0.01 0.02 -0.06 0.05 0.02 5 8 -0.14 -0.01 -0.07 0.18 0.00 -0.02 -0.08 0.02 -0.04 6 6 -0.01 0.10 -0.09 0.03 -0.14 -0.07 0.02 0.13 0.14 7 1 -0.05 0.15 -0.10 0.05 -0.19 -0.07 -0.04 0.18 0.10 8 6 0.03 0.08 -0.16 -0.02 -0.12 -0.01 -0.03 0.01 -0.18 9 1 0.04 0.10 -0.18 -0.07 -0.17 0.01 0.05 0.07 -0.17 10 6 0.08 -0.01 0.14 0.08 0.11 0.15 0.01 0.02 -0.02 11 6 0.11 -0.02 0.09 0.17 0.05 0.07 0.02 0.02 -0.02 12 6 0.07 0.00 -0.05 0.13 -0.05 -0.04 0.02 0.00 -0.01 13 6 0.01 0.03 -0.13 -0.01 -0.07 -0.07 0.02 -0.01 0.01 14 6 -0.01 0.01 -0.01 -0.09 -0.01 0.02 0.01 0.01 -0.00 15 6 0.04 -0.02 0.13 -0.04 0.09 0.14 0.00 0.03 -0.02 16 1 0.03 -0.02 0.19 -0.11 0.14 0.20 -0.00 0.03 -0.03 17 1 -0.06 0.02 -0.05 -0.21 -0.03 0.00 0.00 0.00 0.00 18 1 -0.03 0.07 -0.26 -0.05 -0.14 -0.16 0.03 -0.03 0.03 19 1 0.08 0.01 -0.11 0.20 -0.09 -0.12 0.03 0.00 -0.01 20 1 0.16 -0.03 0.13 0.28 0.08 0.08 0.03 0.03 -0.03 21 6 -0.01 -0.13 0.09 -0.12 0.09 -0.05 -0.08 -0.08 -0.14 22 1 0.07 -0.18 0.19 -0.16 0.15 -0.05 -0.17 -0.13 -0.34 23 6 0.02 -0.03 -0.02 -0.16 -0.04 -0.10 -0.15 -0.21 -0.21 24 1 0.11 0.01 0.01 -0.25 -0.07 -0.16 -0.17 -0.21 -0.23 25 8 -0.12 -0.01 -0.11 -0.11 -0.06 -0.08 -0.00 -0.10 0.06 26 6 -0.20 -0.05 -0.10 -0.00 -0.01 -0.02 0.13 -0.01 0.32 27 6 -0.15 -0.14 0.04 -0.02 0.10 0.00 0.05 0.01 0.12 28 1 -0.21 -0.21 0.08 0.05 0.18 0.05 0.12 0.09 0.25 29 1 -0.32 -0.06 -0.19 0.06 -0.01 0.02 0.15 -0.00 0.35 10 11 12 A A A Frequencies -- 260.0384 267.2967 295.8938 Red. masses -- 4.5265 5.4719 7.5261 Frc consts -- 0.1803 0.2303 0.3882 IR Inten -- 0.7180 0.2630 8.9861 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.02 -0.04 0.06 -0.07 0.12 -0.00 -0.01 2 8 0.07 -0.01 -0.01 -0.13 0.13 -0.00 0.34 -0.09 -0.01 3 7 -0.02 0.00 0.00 -0.05 0.02 -0.18 0.01 -0.01 -0.01 4 6 0.01 -0.01 -0.02 0.02 0.06 -0.07 0.11 -0.02 -0.02 5 8 0.05 -0.00 -0.03 0.15 0.10 -0.09 0.32 0.03 -0.08 6 6 0.04 -0.01 -0.05 0.02 0.03 0.03 0.09 -0.01 0.02 7 1 -0.02 -0.02 -0.11 0.05 0.01 0.05 0.10 0.06 0.07 8 6 0.03 -0.02 -0.08 -0.02 0.02 0.00 0.09 0.02 0.01 9 1 -0.00 -0.03 -0.13 -0.02 0.01 0.01 0.11 0.00 0.09 10 6 -0.07 0.01 0.01 -0.01 -0.14 0.07 -0.06 0.01 0.01 11 6 -0.11 0.03 0.03 -0.02 -0.19 0.21 -0.13 0.04 0.04 12 6 -0.12 0.04 0.03 -0.05 -0.03 0.05 -0.15 0.05 0.03 13 6 -0.14 0.01 0.06 -0.07 0.11 -0.18 -0.17 0.02 0.07 14 6 -0.12 -0.00 0.04 0.03 -0.05 0.02 -0.14 -0.01 0.06 15 6 -0.11 0.01 0.02 0.06 -0.20 0.18 -0.13 -0.00 0.02 16 1 -0.14 0.03 0.02 0.11 -0.28 0.25 -0.17 0.03 0.03 17 1 -0.09 0.00 0.05 0.06 -0.02 -0.01 -0.10 -0.01 0.08 18 1 -0.13 0.01 0.07 -0.12 0.30 -0.43 -0.17 0.02 0.08 19 1 -0.11 0.03 0.02 -0.08 -0.00 0.05 -0.13 0.05 -0.00 20 1 -0.14 0.02 0.03 -0.04 -0.25 0.30 -0.17 0.02 0.04 21 6 0.13 0.06 0.19 0.01 0.01 -0.01 -0.12 -0.05 -0.14 22 1 0.21 0.15 0.41 0.00 0.01 -0.02 -0.18 -0.12 -0.33 23 6 0.07 -0.06 -0.11 0.00 -0.01 -0.01 -0.08 0.02 0.04 24 1 0.04 -0.07 -0.15 0.00 -0.01 -0.00 -0.07 0.02 0.04 25 8 0.01 -0.08 -0.17 0.03 -0.00 0.03 -0.04 0.03 0.09 26 6 0.09 -0.04 -0.07 0.04 0.00 0.04 -0.07 0.02 0.05 27 6 0.14 0.07 0.21 0.03 0.01 0.01 -0.12 -0.05 -0.14 28 1 0.23 0.17 0.46 0.04 0.02 0.02 -0.18 -0.12 -0.33 29 1 0.06 -0.06 -0.11 0.05 0.01 0.05 -0.07 0.02 0.04 13 14 15 A A A Frequencies -- 393.4339 408.5950 456.6098 Red. masses -- 6.4615 2.9845 6.2735 Frc consts -- 0.5893 0.2936 0.7706 IR Inten -- 0.0579 0.2807 1.3213 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.07 -0.00 0.00 -0.00 0.06 0.16 0.13 2 8 -0.10 0.09 -0.01 -0.01 0.01 -0.00 0.13 0.04 -0.12 3 7 0.12 0.11 0.36 0.00 -0.00 -0.01 0.01 0.10 0.05 4 6 0.04 0.07 0.14 0.00 -0.00 -0.00 -0.06 0.07 -0.13 5 8 0.10 0.02 -0.08 -0.01 -0.00 0.01 -0.09 0.12 0.04 6 6 0.01 0.05 0.02 0.00 -0.00 -0.00 -0.10 -0.15 -0.28 7 1 -0.07 0.11 -0.01 0.00 -0.00 -0.00 -0.01 -0.30 -0.27 8 6 0.00 0.01 -0.10 0.00 -0.00 0.00 0.06 0.07 0.31 9 1 -0.01 0.02 -0.15 0.00 -0.00 0.00 -0.06 -0.05 0.38 10 6 -0.04 -0.23 -0.03 0.01 0.00 0.00 -0.03 -0.02 -0.06 11 6 -0.13 -0.16 -0.11 0.05 -0.10 0.18 -0.02 -0.06 -0.02 12 6 -0.10 0.04 -0.01 -0.04 0.10 -0.18 -0.01 -0.01 0.02 13 6 0.06 0.02 0.11 -0.00 -0.00 -0.00 0.02 0.03 -0.02 14 6 0.11 0.01 -0.07 0.05 -0.10 0.18 0.03 -0.00 0.01 15 6 0.02 -0.16 -0.17 -0.04 0.10 -0.18 0.00 -0.04 -0.02 16 1 0.14 -0.26 -0.25 -0.10 0.23 -0.39 0.06 -0.11 -0.00 17 1 0.24 0.06 -0.09 0.10 -0.21 0.38 0.07 -0.02 0.05 18 1 0.11 0.04 0.27 -0.00 0.00 -0.01 0.02 0.05 -0.02 19 1 -0.22 0.13 0.04 -0.09 0.21 -0.38 -0.03 -0.00 0.08 20 1 -0.28 -0.22 -0.09 0.10 -0.22 0.39 -0.03 -0.09 0.03 21 6 -0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.07 -0.11 -0.13 22 1 -0.01 0.01 0.01 -0.00 -0.00 -0.00 -0.13 -0.12 -0.23 23 6 -0.01 0.01 -0.02 -0.00 0.00 0.00 -0.03 -0.06 0.04 24 1 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.08 -0.03 25 8 -0.03 -0.01 -0.05 0.00 0.00 0.00 -0.01 -0.06 0.00 26 6 -0.02 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.08 0.01 27 6 -0.03 -0.00 -0.03 -0.00 -0.00 -0.00 0.07 0.00 0.17 28 1 -0.04 -0.01 -0.04 -0.00 -0.00 -0.00 0.13 0.06 0.26 29 1 -0.04 -0.00 -0.04 0.00 0.00 0.00 0.05 -0.04 0.07 16 17 18 A A A Frequencies -- 477.6663 504.5146 577.1261 Red. masses -- 8.0911 3.5211 3.8390 Frc consts -- 1.0877 0.5281 0.7534 IR Inten -- 6.9830 7.9573 1.1013 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.04 -0.09 0.02 -0.01 -0.04 -0.02 -0.08 -0.07 2 8 -0.20 0.24 -0.02 -0.03 0.03 0.00 -0.06 -0.02 0.05 3 7 0.20 -0.02 -0.06 -0.03 -0.05 -0.08 0.00 -0.04 0.02 4 6 0.15 -0.08 -0.07 -0.05 0.01 -0.05 0.02 -0.01 0.09 5 8 -0.21 -0.16 0.14 0.04 0.06 -0.02 0.06 -0.04 -0.02 6 6 0.25 -0.02 -0.08 -0.05 0.00 -0.03 -0.03 0.07 0.02 7 1 0.33 0.01 0.00 -0.05 0.01 -0.03 -0.09 0.21 0.03 8 6 0.27 -0.03 -0.00 0.03 0.02 0.04 0.03 0.04 -0.07 9 1 0.33 -0.03 0.10 0.06 0.05 0.03 0.10 0.13 -0.16 10 6 0.11 -0.03 -0.02 0.07 -0.14 0.29 -0.00 0.03 -0.03 11 6 -0.04 0.08 0.04 -0.00 0.02 0.02 0.00 0.02 -0.00 12 6 -0.08 0.07 0.06 -0.04 0.05 -0.12 0.01 -0.01 0.02 13 6 -0.19 0.02 0.08 0.04 -0.11 0.16 -0.01 0.01 -0.03 14 6 -0.11 -0.04 -0.02 -0.03 0.05 -0.13 0.00 -0.02 0.02 15 6 -0.07 -0.07 -0.00 0.02 0.02 0.02 0.00 0.02 -0.01 16 1 -0.18 0.03 0.03 -0.07 0.20 -0.27 0.00 0.00 0.04 17 1 -0.02 0.02 -0.07 -0.12 0.21 -0.42 0.01 -0.05 0.07 18 1 -0.19 0.02 0.09 0.06 -0.12 0.20 -0.01 0.01 -0.02 19 1 -0.00 0.01 0.01 -0.10 0.20 -0.42 0.03 -0.05 0.06 20 1 -0.19 0.04 0.03 -0.05 0.19 -0.27 0.02 0.00 0.04 21 6 -0.04 -0.03 -0.06 -0.01 -0.02 -0.02 -0.06 -0.09 -0.24 22 1 -0.09 -0.08 -0.20 -0.01 -0.02 -0.03 -0.14 -0.16 -0.44 23 6 -0.02 0.01 0.04 -0.00 -0.00 0.01 0.04 0.07 0.15 24 1 -0.03 0.00 0.03 0.01 0.00 0.02 0.11 0.10 0.21 25 8 -0.02 0.00 0.02 0.02 0.00 0.03 0.00 0.01 0.01 26 6 -0.01 0.01 0.03 -0.00 -0.01 -0.01 -0.04 -0.04 -0.17 27 6 -0.03 -0.01 -0.03 0.02 0.01 0.04 0.06 0.09 0.24 28 1 -0.06 -0.05 -0.14 0.03 0.02 0.07 0.14 0.17 0.44 29 1 -0.02 0.01 0.03 0.00 -0.01 -0.01 -0.11 -0.06 -0.24 19 20 21 A A A Frequencies -- 595.9437 619.5564 622.9123 Red. masses -- 9.6973 6.5959 8.8286 Frc consts -- 2.0291 1.4917 2.0184 IR Inten -- 15.6852 4.2401 25.1625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.16 -0.13 -0.01 -0.09 0.01 0.02 -0.25 0.12 2 8 -0.02 -0.09 0.09 -0.02 -0.09 0.04 -0.11 -0.26 0.10 3 7 0.12 0.04 0.12 0.03 -0.01 -0.07 0.17 -0.01 0.00 4 6 -0.03 0.04 -0.22 0.01 0.08 -0.01 0.03 0.27 -0.08 5 8 -0.02 0.14 0.02 -0.04 0.08 -0.03 -0.09 0.28 -0.10 6 6 -0.03 -0.05 -0.21 0.01 0.01 0.07 -0.01 0.06 0.03 7 1 0.06 -0.12 -0.18 0.08 -0.05 0.10 0.16 -0.13 0.09 8 6 -0.04 -0.10 -0.18 -0.01 -0.01 0.05 -0.00 0.00 0.07 9 1 0.04 -0.05 -0.18 0.06 0.05 0.03 0.19 0.18 0.00 10 6 0.05 -0.03 -0.06 0.02 -0.12 -0.06 0.19 0.03 -0.04 11 6 0.03 -0.01 -0.03 0.18 -0.17 -0.11 -0.03 0.19 0.10 12 6 0.05 0.06 0.03 0.29 0.20 0.01 -0.11 0.01 0.05 13 6 -0.06 0.04 0.02 -0.01 0.10 0.11 -0.18 -0.02 0.01 14 6 -0.04 0.00 0.02 -0.19 0.21 0.13 0.05 -0.21 -0.11 15 6 -0.06 -0.07 -0.04 -0.25 -0.17 0.00 0.10 -0.04 -0.07 16 1 -0.05 -0.12 0.06 -0.20 -0.20 -0.10 -0.04 0.07 0.09 17 1 0.08 -0.01 0.09 -0.02 0.31 0.06 0.16 -0.20 -0.07 18 1 -0.06 -0.04 0.05 -0.12 -0.24 -0.10 -0.12 0.14 0.11 19 1 0.08 0.01 0.10 0.20 0.30 -0.01 0.06 -0.13 -0.02 20 1 -0.06 -0.10 0.06 -0.02 -0.20 -0.15 -0.12 0.14 0.13 21 6 -0.00 0.03 0.11 0.01 -0.01 -0.04 0.01 -0.01 -0.02 22 1 0.07 0.07 0.26 -0.01 -0.02 -0.08 -0.01 -0.01 -0.05 23 6 -0.12 -0.08 -0.14 0.03 0.03 0.05 0.03 0.02 0.05 24 1 -0.07 -0.05 -0.13 0.04 0.03 0.08 0.05 0.03 0.11 25 8 0.22 0.17 0.46 -0.05 -0.04 -0.11 -0.07 -0.05 -0.14 26 6 -0.11 -0.03 -0.14 0.02 0.01 0.02 0.04 0.02 0.07 27 6 -0.00 0.04 0.07 0.01 0.00 -0.01 0.01 -0.02 -0.04 28 1 0.06 0.10 0.20 -0.00 -0.01 -0.02 -0.02 -0.04 -0.08 29 1 -0.06 -0.04 -0.11 0.02 0.02 0.04 0.06 0.05 0.13 22 23 24 A A A Frequencies -- 649.1449 685.9222 711.7989 Red. masses -- 4.5570 2.4091 5.2159 Frc consts -- 1.1314 0.6678 1.5570 IR Inten -- 24.3029 28.5745 1.7792 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.09 0.06 -0.01 0.02 -0.02 0.03 0.12 0.10 2 8 -0.14 0.02 0.00 0.03 0.01 -0.00 0.05 0.07 -0.07 3 7 -0.01 -0.09 0.02 0.00 0.02 -0.00 -0.01 -0.02 -0.10 4 6 -0.17 -0.11 0.01 0.02 0.03 0.02 -0.01 0.01 0.25 5 8 0.14 0.01 -0.01 -0.03 0.01 -0.01 0.04 -0.09 -0.04 6 6 -0.20 0.09 -0.10 0.02 -0.04 0.03 -0.17 -0.06 -0.00 7 1 -0.40 0.28 -0.18 0.05 -0.07 0.04 -0.40 -0.04 -0.18 8 6 0.21 0.13 0.03 -0.03 -0.05 -0.00 -0.10 -0.02 -0.01 9 1 0.42 0.33 -0.03 -0.07 -0.09 -0.01 -0.28 -0.10 -0.17 10 6 0.00 -0.00 0.01 0.03 -0.08 0.13 0.16 -0.01 -0.08 11 6 0.01 0.04 -0.07 -0.03 0.04 -0.10 0.11 0.13 0.07 12 6 0.06 -0.02 0.06 0.04 -0.08 0.15 0.10 0.15 0.05 13 6 -0.02 0.05 -0.08 -0.02 0.06 -0.09 -0.18 0.01 0.08 14 6 -0.01 -0.01 0.09 0.04 -0.08 0.14 0.00 -0.15 -0.10 15 6 -0.04 0.05 -0.05 -0.03 0.04 -0.09 0.02 -0.15 -0.06 16 1 -0.03 0.04 -0.02 -0.12 0.24 -0.45 -0.12 -0.03 -0.02 17 1 -0.00 -0.06 0.18 -0.02 0.08 -0.13 0.22 -0.04 -0.16 18 1 -0.03 -0.01 -0.09 -0.11 0.25 -0.45 -0.19 0.04 0.01 19 1 0.08 -0.07 0.15 -0.04 0.08 -0.11 0.27 0.04 -0.13 20 1 0.03 0.03 -0.04 -0.12 0.23 -0.44 -0.06 0.10 0.03 21 6 0.00 -0.01 0.07 0.00 0.00 -0.01 -0.02 0.01 0.00 22 1 0.04 0.01 0.14 0.00 0.01 -0.01 0.04 0.08 0.19 23 6 -0.02 -0.03 -0.05 0.00 0.00 0.01 -0.01 -0.00 -0.03 24 1 -0.03 -0.03 -0.04 0.00 0.00 0.00 -0.02 -0.01 -0.07 25 8 -0.00 -0.02 0.00 0.00 0.01 0.00 0.04 0.02 0.05 26 6 0.02 0.01 0.06 -0.01 -0.00 -0.01 -0.01 -0.02 -0.03 27 6 -0.00 -0.05 -0.05 -0.00 0.01 0.00 -0.02 -0.00 -0.00 28 1 -0.04 -0.09 -0.12 0.00 0.02 0.02 0.03 0.05 0.16 29 1 0.03 0.01 0.06 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 25 26 27 A A A Frequencies -- 721.5766 748.2663 760.1896 Red. masses -- 5.4432 2.3771 2.4474 Frc consts -- 1.6698 0.7842 0.8333 IR Inten -- 39.5144 26.9818 5.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.07 0.26 -0.07 0.04 -0.07 0.05 0.04 0.20 2 8 -0.06 -0.12 -0.02 0.03 0.03 0.00 -0.03 -0.04 -0.04 3 7 0.00 -0.04 0.01 -0.01 -0.01 0.04 -0.02 -0.05 -0.10 4 6 0.12 -0.11 -0.18 -0.01 -0.07 -0.12 0.05 0.07 0.07 5 8 0.06 -0.10 0.09 0.03 -0.02 0.04 -0.03 0.02 -0.03 6 6 0.13 0.22 -0.14 0.01 0.04 0.04 0.06 -0.01 -0.04 7 1 0.13 0.12 -0.19 0.09 0.01 0.10 -0.01 -0.10 -0.16 8 6 -0.16 0.26 -0.06 -0.10 0.05 0.04 0.01 -0.02 -0.07 9 1 -0.22 0.19 0.01 -0.10 0.02 0.13 -0.13 -0.09 -0.21 10 6 0.01 0.00 -0.03 0.07 -0.09 0.14 0.01 -0.05 0.10 11 6 0.02 -0.01 0.02 0.01 0.07 -0.06 -0.02 -0.01 -0.04 12 6 0.02 0.01 0.03 0.04 0.04 0.01 -0.01 -0.02 -0.02 13 6 -0.02 -0.01 0.04 -0.06 0.06 -0.07 0.01 0.03 -0.06 14 6 0.01 -0.04 0.01 -0.00 -0.04 -0.03 -0.02 0.04 0.01 15 6 0.00 -0.05 0.01 -0.02 -0.00 -0.10 -0.02 0.05 -0.02 16 1 -0.06 0.09 -0.22 0.02 -0.13 0.16 0.03 -0.04 0.10 17 1 -0.02 0.15 -0.29 0.17 -0.24 0.37 0.01 -0.11 0.27 18 1 -0.11 0.18 -0.30 0.07 -0.26 0.47 0.10 -0.19 0.29 19 1 -0.03 0.15 -0.26 0.18 -0.21 0.37 0.02 -0.13 0.25 20 1 -0.07 0.10 -0.19 0.03 -0.07 0.17 0.04 -0.06 0.06 21 6 -0.02 -0.02 -0.00 0.01 -0.01 -0.02 -0.00 0.03 0.06 22 1 -0.03 -0.01 -0.00 0.03 0.06 0.09 -0.11 -0.23 -0.40 23 6 -0.03 -0.02 -0.02 0.01 0.00 0.02 -0.01 0.00 -0.02 24 1 -0.01 -0.01 0.03 0.03 0.01 0.05 -0.07 -0.03 -0.11 25 8 0.00 -0.01 0.01 -0.01 -0.01 -0.03 0.02 0.01 0.03 26 6 0.02 -0.01 0.02 0.01 0.01 0.02 -0.01 -0.02 -0.03 27 6 0.01 -0.02 0.01 0.01 -0.00 -0.02 -0.01 0.02 0.07 28 1 0.04 0.01 0.08 0.04 0.03 0.13 -0.10 -0.08 -0.40 29 1 0.01 -0.03 -0.01 0.03 0.02 0.04 -0.09 -0.07 -0.14 28 29 30 A A A Frequencies -- 765.4972 780.9511 816.1836 Red. masses -- 1.5834 6.3110 1.2530 Frc consts -- 0.5467 2.2677 0.4918 IR Inten -- 86.2860 8.8240 0.3287 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.10 -0.17 -0.09 -0.26 0.00 0.00 0.01 2 8 -0.02 -0.01 -0.02 -0.00 -0.04 0.10 -0.00 0.00 -0.00 3 7 0.00 -0.02 -0.05 -0.01 -0.02 -0.03 -0.00 -0.00 0.00 4 6 0.03 0.04 0.03 0.22 0.16 0.32 -0.00 -0.00 -0.00 5 8 -0.02 0.01 -0.01 -0.03 -0.09 -0.07 -0.00 -0.00 0.00 6 6 0.03 -0.01 -0.01 0.06 0.03 -0.28 0.00 -0.00 0.00 7 1 0.04 -0.01 -0.01 -0.08 -0.01 -0.43 0.01 0.01 0.01 8 6 0.02 -0.02 -0.04 -0.02 0.19 0.15 0.00 -0.00 -0.00 9 1 0.01 -0.04 -0.04 0.08 0.24 0.25 0.01 -0.00 0.01 10 6 -0.01 -0.01 0.03 0.00 -0.03 0.05 -0.00 0.00 0.00 11 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 0.02 -0.04 0.07 12 6 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.01 -0.03 0.05 13 6 0.02 0.00 -0.02 0.02 0.01 -0.03 0.00 -0.00 0.00 14 6 -0.01 0.04 0.02 -0.01 0.03 0.01 -0.01 0.03 -0.05 15 6 -0.01 0.03 0.01 -0.01 0.03 -0.01 -0.02 0.04 -0.08 16 1 0.01 0.01 0.02 0.01 -0.01 0.05 0.13 -0.28 0.48 17 1 -0.04 -0.02 0.09 -0.01 -0.04 0.11 0.09 -0.19 0.34 18 1 0.05 -0.06 0.08 0.05 -0.06 0.10 -0.01 0.01 -0.03 19 1 -0.03 -0.04 0.08 -0.03 -0.02 0.06 -0.09 0.21 -0.37 20 1 0.02 -0.03 0.02 -0.02 -0.01 -0.04 -0.12 0.27 -0.46 21 6 -0.03 -0.04 -0.09 -0.04 -0.01 0.05 -0.00 0.00 -0.00 22 1 0.13 0.32 0.55 -0.04 0.11 0.17 0.00 0.00 0.01 23 6 -0.01 -0.00 0.01 -0.04 -0.05 -0.04 0.00 0.00 -0.00 24 1 0.10 0.04 0.13 -0.09 -0.09 -0.19 -0.00 0.00 -0.00 25 8 -0.01 0.01 0.03 0.00 0.01 0.01 0.00 -0.00 0.00 26 6 -0.01 0.01 0.00 0.04 -0.02 0.07 -0.00 -0.00 -0.00 27 6 -0.03 -0.02 -0.09 0.03 -0.04 -0.04 -0.00 0.00 -0.00 28 1 0.12 0.14 0.64 0.05 -0.01 -0.11 0.00 0.00 0.01 29 1 0.08 0.04 0.10 0.10 0.06 0.21 -0.00 -0.00 -0.01 31 32 33 A A A Frequencies -- 850.1651 870.4553 880.1141 Red. masses -- 4.8614 3.3443 1.3449 Frc consts -- 2.0702 1.4930 0.6138 IR Inten -- 12.3657 0.1955 1.6993 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.01 -0.01 -0.00 -0.01 0.00 0.01 -0.01 2 8 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 3 7 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.03 -0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.01 5 8 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 0.03 -0.01 0.01 -0.04 0.01 0.00 0.00 7 1 0.19 0.15 0.28 -0.02 0.00 -0.05 -0.03 -0.09 -0.08 8 6 0.00 0.03 0.02 0.01 0.03 0.02 -0.01 0.00 0.01 9 1 0.18 0.06 0.31 0.03 0.03 0.06 -0.07 -0.01 -0.12 10 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.04 11 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.08 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 -0.05 0.08 14 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 15 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.02 0.05 -0.08 16 1 -0.00 0.01 -0.01 0.01 -0.01 0.02 0.12 -0.26 0.47 17 1 -0.01 0.01 -0.00 -0.00 0.01 -0.01 -0.05 0.09 -0.14 18 1 0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.11 0.23 -0.43 19 1 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.02 0.05 -0.09 20 1 0.00 -0.01 0.01 0.01 -0.01 0.02 0.13 -0.27 0.48 21 6 -0.18 0.04 0.02 0.22 0.15 -0.04 -0.01 -0.00 0.01 22 1 0.05 -0.17 0.22 0.20 -0.24 -0.50 -0.01 -0.01 -0.01 23 6 -0.04 0.15 -0.06 0.11 -0.09 0.00 -0.00 0.01 0.00 24 1 -0.36 0.05 0.04 -0.11 -0.17 0.04 0.01 0.02 0.04 25 8 0.36 -0.07 -0.15 -0.00 -0.11 0.05 0.00 0.00 -0.01 26 6 -0.06 -0.16 0.05 -0.12 -0.06 0.05 0.00 -0.01 0.00 27 6 -0.18 -0.01 0.04 -0.21 0.15 -0.08 0.00 -0.00 -0.00 28 1 0.07 0.28 0.06 -0.20 0.17 0.53 0.02 0.01 0.00 29 1 -0.35 0.02 0.08 0.10 -0.17 0.08 0.02 0.03 0.07 34 35 36 A A A Frequencies -- 884.6679 885.7823 916.1510 Red. masses -- 1.1463 1.4441 1.2083 Frc consts -- 0.5286 0.6676 0.5975 IR Inten -- 1.4460 3.5447 2.1945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.03 -0.00 0.00 0.01 0.01 -0.01 -0.01 2 8 -0.01 -0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 3 7 -0.02 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.01 0.01 0.03 0.00 0.00 0.00 -0.01 0.00 0.01 5 8 -0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.02 -0.02 -0.01 -0.01 0.00 0.02 -0.00 0.00 7 1 0.23 0.36 0.38 0.08 0.12 0.14 -0.12 -0.18 -0.20 8 6 -0.01 0.01 -0.03 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 9 1 0.23 -0.03 0.57 -0.02 -0.00 -0.06 0.11 -0.02 0.28 10 6 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 6 -0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 14 6 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.02 -0.05 0.07 -0.00 0.01 -0.01 0.00 0.00 -0.00 17 1 0.00 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 18 1 -0.02 0.04 -0.07 0.00 -0.01 0.01 -0.00 0.01 -0.01 19 1 0.02 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 0.03 -0.04 0.09 -0.00 0.01 -0.01 0.00 -0.00 0.01 21 6 0.02 0.00 -0.02 -0.03 -0.00 0.11 -0.01 0.00 0.05 22 1 0.01 0.09 0.05 -0.21 -0.26 -0.48 -0.08 -0.14 -0.22 23 6 0.01 -0.04 -0.01 -0.03 0.03 0.04 -0.04 0.02 -0.06 24 1 -0.08 -0.10 -0.30 -0.15 -0.05 -0.33 0.23 0.17 0.50 25 8 -0.02 0.01 0.02 -0.00 0.04 -0.01 0.00 -0.01 0.00 26 6 0.01 0.02 -0.03 0.03 0.00 -0.06 0.04 0.05 0.03 27 6 0.02 -0.00 0.00 0.03 -0.08 -0.08 0.01 -0.03 -0.04 28 1 -0.03 -0.05 -0.01 0.21 0.11 0.55 0.08 0.05 0.26 29 1 -0.10 -0.14 -0.32 0.13 0.15 0.21 -0.23 -0.19 -0.48 37 38 39 A A A Frequencies -- 925.1441 936.2477 947.9644 Red. masses -- 1.3484 1.2000 1.3651 Frc consts -- 0.6800 0.6197 0.7228 IR Inten -- 0.0704 0.0316 10.8371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 2 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 3 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.00 0.01 4 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 0.03 5 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 6 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.05 0.01 -0.05 7 1 0.00 0.01 0.01 -0.00 0.00 -0.00 0.03 0.27 0.05 8 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.04 -0.05 -0.04 9 1 0.00 0.00 0.01 0.00 0.00 -0.00 0.06 -0.18 0.32 10 6 0.00 -0.00 0.00 -0.00 0.01 -0.02 -0.04 0.00 0.01 11 6 -0.02 0.03 -0.07 -0.00 0.01 -0.01 0.01 0.02 0.01 12 6 0.02 -0.04 0.08 0.02 -0.04 0.06 0.03 0.03 0.01 13 6 0.00 -0.00 0.01 -0.02 0.04 -0.07 -0.00 0.00 0.00 14 6 -0.02 0.05 -0.09 0.01 -0.03 0.05 0.01 -0.03 -0.02 15 6 0.02 -0.03 0.06 -0.00 0.00 -0.01 -0.00 -0.02 -0.01 16 1 -0.09 0.20 -0.33 0.04 -0.08 0.14 0.01 -0.03 -0.01 17 1 0.13 -0.29 0.51 -0.11 0.23 -0.40 0.04 -0.02 -0.03 18 1 -0.01 0.03 -0.05 0.13 -0.29 0.52 -0.00 -0.00 -0.00 19 1 -0.12 0.25 -0.45 -0.12 0.26 -0.47 0.06 0.01 -0.01 20 1 0.09 -0.20 0.35 0.05 -0.11 0.19 0.02 0.02 0.02 21 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.01 0.02 22 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.08 -0.08 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.02 -0.02 24 1 -0.01 -0.00 -0.01 0.00 0.00 0.01 0.20 0.11 0.52 25 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 26 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.04 27 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.02 0.01 28 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.01 -0.12 29 1 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.24 0.27 0.52 40 41 42 A A A Frequencies -- 969.9888 976.1506 1016.6692 Red. masses -- 1.3301 3.7889 5.5545 Frc consts -- 0.7374 2.1271 3.3826 IR Inten -- 1.6223 24.3160 0.8654 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.00 0.06 0.00 0.00 0.03 -0.01 -0.00 2 8 -0.00 0.02 -0.01 0.01 0.04 -0.02 0.00 0.01 -0.01 3 7 0.02 -0.00 -0.00 0.20 -0.02 -0.06 0.03 -0.00 -0.01 4 6 -0.04 -0.01 0.01 0.09 0.00 -0.00 0.03 0.01 -0.01 5 8 0.00 0.01 -0.00 0.01 -0.05 0.01 0.00 -0.01 0.01 6 6 0.04 0.04 0.06 -0.21 -0.02 0.00 -0.04 -0.01 0.01 7 1 -0.27 -0.41 -0.43 0.07 0.23 0.39 0.03 -0.08 0.04 8 6 -0.08 0.00 -0.06 -0.19 0.02 0.01 -0.04 0.02 0.00 9 1 0.24 0.01 0.58 -0.02 0.09 0.22 0.04 0.09 -0.01 10 6 0.01 0.00 -0.01 0.16 -0.02 -0.05 0.04 -0.00 -0.01 11 6 -0.00 -0.01 -0.00 -0.01 -0.07 -0.03 -0.10 0.28 0.18 12 6 -0.01 -0.01 -0.00 -0.12 -0.10 -0.03 -0.03 -0.01 -0.00 13 6 -0.00 0.00 -0.00 -0.02 0.00 0.01 0.36 -0.05 -0.12 14 6 -0.00 0.01 0.01 -0.05 0.12 0.08 -0.02 0.02 0.02 15 6 0.00 0.01 0.00 0.03 0.07 0.03 -0.25 -0.23 -0.07 16 1 -0.00 0.01 0.01 0.01 0.09 0.08 -0.28 -0.22 -0.07 17 1 -0.02 0.01 0.01 -0.14 0.10 0.09 -0.11 -0.02 0.02 18 1 -0.00 -0.00 0.00 -0.03 0.01 0.01 0.38 -0.05 -0.13 19 1 -0.02 -0.00 -0.00 -0.19 -0.06 0.02 -0.08 0.04 0.05 20 1 -0.01 -0.00 -0.01 -0.06 -0.09 -0.06 -0.13 0.27 0.21 21 6 0.00 -0.00 -0.01 0.04 -0.00 0.03 0.01 0.01 0.00 22 1 -0.01 0.04 0.01 -0.01 -0.05 -0.11 -0.10 0.14 -0.06 23 6 0.01 0.00 0.06 -0.04 -0.05 -0.04 -0.02 -0.05 0.02 24 1 -0.14 -0.08 -0.24 0.18 0.07 0.44 -0.06 -0.06 0.10 25 8 -0.00 0.01 -0.00 0.01 -0.01 -0.01 0.03 -0.01 -0.02 26 6 -0.01 -0.03 -0.04 -0.03 0.03 -0.05 -0.02 0.06 -0.02 27 6 0.00 0.00 0.01 0.04 0.02 0.02 0.01 -0.01 0.01 28 1 0.02 0.02 -0.04 -0.02 -0.04 -0.10 -0.14 -0.16 0.06 29 1 0.12 0.08 0.20 0.11 0.20 0.27 -0.03 0.10 0.02 43 44 45 A A A Frequencies -- 1022.7759 1035.3617 1042.3940 Red. masses -- 1.7516 1.6810 2.0827 Frc consts -- 1.0796 1.0617 1.3333 IR Inten -- 25.3951 2.2235 1.1541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.02 0.00 0.00 -0.02 0.00 -0.00 2 8 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.00 3 7 -0.02 -0.00 0.00 -0.00 -0.04 0.02 -0.02 0.00 0.01 4 6 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.02 -0.00 0.00 5 8 -0.00 0.00 -0.00 0.00 0.01 -0.00 -0.00 0.01 -0.00 6 6 0.01 -0.01 0.01 0.01 0.00 -0.00 0.03 0.02 -0.01 7 1 -0.00 -0.10 -0.05 0.06 -0.02 0.03 -0.10 0.12 -0.08 8 6 0.01 0.01 0.00 -0.01 0.01 -0.00 0.03 -0.02 0.01 9 1 0.00 0.04 -0.09 -0.06 -0.03 -0.01 -0.09 -0.13 0.02 10 6 -0.02 0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 11 6 0.01 -0.03 -0.02 -0.00 0.01 0.01 0.06 0.08 0.03 12 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.06 -0.15 -0.07 13 6 -0.04 0.01 0.01 0.00 -0.01 -0.00 -0.10 0.01 0.03 14 6 0.01 -0.02 -0.01 -0.00 0.01 0.00 0.03 0.15 0.08 15 6 0.03 0.03 0.01 0.00 0.00 0.00 0.00 -0.09 -0.05 16 1 0.03 0.03 0.02 0.01 0.00 -0.02 0.24 -0.28 -0.24 17 1 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.37 0.28 0.06 18 1 -0.04 0.01 0.01 -0.00 -0.03 -0.01 -0.11 0.02 0.04 19 1 0.02 0.01 0.00 0.02 -0.00 -0.01 0.18 -0.35 -0.24 20 1 0.01 -0.03 -0.02 -0.01 0.02 -0.00 0.39 0.19 0.03 21 6 0.01 0.04 -0.00 -0.04 0.04 0.02 -0.00 0.00 -0.00 22 1 -0.35 0.50 -0.15 -0.35 0.38 -0.15 -0.02 0.04 -0.00 23 6 -0.04 -0.12 0.07 0.08 -0.11 0.02 0.00 -0.00 0.01 24 1 -0.16 -0.17 0.13 0.40 -0.02 -0.03 -0.04 -0.02 -0.03 25 8 0.10 -0.02 -0.05 -0.00 0.07 -0.02 0.01 -0.00 -0.00 26 6 -0.04 0.13 -0.03 -0.09 -0.10 0.06 0.00 0.01 0.01 27 6 0.01 -0.03 0.02 0.04 0.02 -0.04 -0.00 -0.01 -0.00 28 1 -0.36 -0.43 0.21 0.39 0.39 -0.15 -0.02 -0.03 0.03 29 1 -0.18 0.22 -0.02 -0.39 0.02 0.03 -0.04 -0.00 -0.03 46 47 48 A A A Frequencies -- 1054.2251 1061.0224 1087.6508 Red. masses -- 3.0973 1.2807 1.5004 Frc consts -- 2.0281 0.8495 1.0458 IR Inten -- 14.1177 4.7332 2.6373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.02 0.05 -0.02 0.00 -0.01 -0.02 0.00 -0.01 2 8 0.01 -0.08 0.02 -0.00 -0.02 0.01 0.00 -0.01 0.00 3 7 -0.00 0.26 -0.09 0.04 0.01 -0.01 0.02 0.00 0.00 4 6 0.11 -0.02 -0.05 -0.00 -0.01 -0.02 -0.01 -0.01 -0.01 5 8 -0.02 -0.08 0.04 -0.00 0.01 -0.00 0.00 0.00 0.00 6 6 -0.11 -0.02 0.06 0.01 0.07 -0.01 0.00 0.02 0.01 7 1 -0.43 0.14 -0.13 -0.43 0.48 -0.21 -0.10 0.14 -0.03 8 6 0.10 -0.04 -0.04 0.02 -0.07 0.03 0.01 -0.01 0.01 9 1 0.55 0.32 -0.03 -0.39 -0.46 0.14 -0.08 -0.11 0.07 10 6 0.02 0.01 0.08 0.05 -0.01 -0.01 0.02 -0.01 -0.01 11 6 0.02 -0.03 -0.04 -0.01 -0.01 -0.01 -0.01 0.00 0.00 12 6 -0.04 -0.02 -0.00 -0.01 0.01 0.01 -0.01 -0.00 0.00 13 6 0.01 0.03 0.02 0.03 -0.00 -0.01 0.01 -0.00 -0.00 14 6 0.03 -0.03 -0.03 -0.02 -0.00 0.00 -0.01 0.01 0.01 15 6 -0.05 -0.03 -0.02 -0.01 0.01 0.01 0.00 0.00 0.00 16 1 -0.08 -0.04 0.09 -0.07 0.07 0.07 -0.01 0.01 0.00 17 1 0.15 -0.00 -0.03 -0.10 -0.03 0.01 -0.04 -0.00 0.01 18 1 0.06 0.22 0.10 0.03 0.01 -0.01 0.00 -0.02 -0.01 19 1 -0.11 0.03 0.06 -0.08 0.06 0.05 -0.02 0.01 0.01 20 1 0.14 -0.05 0.03 -0.10 -0.05 -0.00 -0.06 -0.02 0.00 21 6 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.10 0.02 0.03 22 1 -0.10 0.10 -0.04 0.03 0.01 0.02 -0.32 0.27 -0.08 23 6 0.03 -0.03 0.00 -0.01 0.01 0.04 0.09 0.01 -0.04 24 1 0.11 -0.01 -0.03 -0.18 -0.06 -0.07 0.47 0.14 -0.15 25 8 -0.00 0.01 -0.00 0.01 -0.00 -0.01 0.00 0.00 0.01 26 6 -0.03 -0.03 0.01 -0.01 0.01 0.03 0.08 -0.05 -0.02 27 6 0.01 0.00 -0.01 0.02 -0.01 -0.01 -0.10 0.01 0.03 28 1 0.10 0.10 -0.05 0.05 0.02 0.02 -0.33 -0.23 0.11 29 1 -0.07 0.02 0.05 -0.19 0.01 -0.08 0.46 -0.23 -0.01 49 50 51 A A A Frequencies -- 1099.0923 1154.1250 1171.6588 Red. masses -- 1.6024 3.0553 3.8932 Frc consts -- 1.1405 2.3978 3.1489 IR Inten -- 4.6621 6.2845 119.8900 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 0.00 -0.00 -0.01 0.18 -0.14 -0.02 2 8 -0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.03 -0.06 0.03 3 7 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.01 0.30 -0.10 4 6 -0.05 -0.01 0.02 0.01 -0.00 -0.01 -0.18 -0.09 0.10 5 8 0.01 0.01 -0.01 -0.00 0.00 0.00 0.03 -0.07 0.01 6 6 0.03 0.01 -0.02 0.00 -0.00 0.01 0.07 0.04 -0.06 7 1 0.15 -0.05 0.05 -0.08 0.01 -0.06 0.45 -0.15 0.17 8 6 -0.03 0.02 0.01 0.00 0.01 0.01 -0.07 0.07 0.02 9 1 -0.17 -0.09 0.00 -0.07 -0.04 -0.04 -0.46 -0.23 -0.03 10 6 0.01 0.04 0.01 -0.00 -0.00 0.00 0.02 0.01 0.05 11 6 0.08 -0.05 -0.05 -0.00 -0.00 0.00 -0.02 -0.00 -0.01 12 6 -0.06 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 13 6 0.02 0.08 0.04 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 14 6 0.03 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 -0.10 -0.02 0.01 0.00 0.00 -0.00 0.01 -0.01 -0.02 16 1 -0.39 0.20 0.22 0.00 -0.00 0.00 0.22 -0.19 -0.11 17 1 0.25 0.01 -0.06 0.00 0.00 -0.00 -0.11 -0.04 0.01 18 1 0.14 0.45 0.22 -0.00 -0.00 -0.00 0.01 0.02 0.01 19 1 -0.23 0.08 0.10 0.00 -0.00 -0.00 0.09 -0.07 -0.06 20 1 0.47 0.08 -0.07 0.01 0.00 -0.00 -0.29 -0.14 0.06 21 6 -0.00 0.00 0.00 -0.13 -0.12 0.07 0.00 0.00 -0.00 22 1 -0.01 0.01 -0.01 0.14 -0.50 0.20 -0.02 0.02 -0.02 23 6 0.00 0.00 -0.00 0.04 -0.21 0.10 0.01 0.00 0.01 24 1 0.03 0.01 0.00 0.21 -0.20 -0.09 0.02 0.01 0.02 25 8 -0.00 0.00 -0.00 0.06 -0.01 -0.04 0.00 0.00 -0.00 26 6 0.01 -0.00 -0.00 0.06 0.21 -0.06 -0.01 -0.00 -0.01 27 6 -0.01 0.00 0.00 -0.12 0.14 -0.03 -0.00 0.00 -0.00 28 1 -0.02 -0.01 0.01 0.17 0.49 -0.18 0.02 0.03 -0.00 29 1 0.02 -0.02 -0.01 0.23 0.06 -0.20 -0.02 -0.01 -0.02 52 53 54 A A A Frequencies -- 1182.0453 1189.5279 1195.8069 Red. masses -- 1.0874 4.1187 1.1563 Frc consts -- 0.8952 3.4337 0.9742 IR Inten -- 1.5879 23.5908 4.7492 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.01 -0.00 0.00 0.02 -0.01 -0.01 2 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 7 -0.00 -0.02 0.01 0.00 0.01 -0.00 0.01 -0.00 -0.00 4 6 0.01 0.01 -0.01 -0.01 -0.00 -0.00 0.02 0.00 -0.01 5 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 7 1 -0.02 0.01 -0.01 -0.04 0.05 0.01 -0.03 0.02 -0.00 8 6 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.01 9 1 0.03 0.01 0.00 0.04 0.04 -0.04 -0.03 -0.02 0.02 10 6 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.01 11 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.05 0.01 -0.00 12 6 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.02 0.04 0.03 13 6 0.01 0.05 0.02 -0.00 -0.00 -0.00 -0.01 0.00 0.00 14 6 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 -0.01 15 6 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.03 -0.03 -0.02 16 1 0.11 -0.09 -0.09 0.00 -0.00 -0.00 0.36 -0.29 -0.27 17 1 -0.46 -0.16 0.03 0.00 0.00 0.00 -0.43 -0.16 0.02 18 1 0.18 0.60 0.29 -0.00 -0.01 -0.00 -0.01 -0.00 0.00 19 1 0.33 -0.26 -0.23 -0.01 0.00 0.00 -0.30 0.26 0.22 20 1 -0.15 -0.05 0.00 -0.00 -0.00 0.00 0.50 0.17 -0.03 21 6 0.00 -0.00 -0.00 0.06 0.03 -0.02 -0.00 0.00 0.00 22 1 0.00 -0.00 0.00 0.25 -0.19 0.06 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.15 -0.16 0.11 0.00 0.00 -0.00 24 1 -0.00 -0.00 -0.00 -0.24 -0.17 0.42 0.01 0.00 -0.01 25 8 0.00 0.00 -0.00 0.01 0.30 -0.12 0.00 -0.00 -0.00 26 6 0.00 -0.00 0.00 0.14 -0.22 0.03 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 -0.05 0.03 -0.00 -0.00 0.00 0.00 28 1 -0.00 -0.00 0.00 -0.26 -0.19 0.08 -0.00 -0.00 0.00 29 1 0.00 -0.00 0.00 0.22 -0.43 -0.19 0.01 -0.01 -0.00 55 56 57 A A A Frequencies -- 1230.0601 1291.5871 1321.4599 Red. masses -- 4.2790 1.2374 1.8784 Frc consts -- 3.8145 1.2162 1.9326 IR Inten -- 77.3048 0.0063 0.7144 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.09 0.03 -0.00 0.00 -0.00 0.05 -0.03 0.01 2 8 0.03 -0.03 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.01 3 7 -0.05 0.01 0.02 0.00 0.00 -0.00 0.00 0.01 -0.00 4 6 -0.23 -0.04 0.08 0.00 0.00 -0.00 -0.06 -0.03 0.01 5 8 0.03 0.02 -0.02 0.00 -0.00 0.00 -0.01 0.03 -0.01 6 6 0.12 -0.05 -0.01 -0.01 0.00 0.00 0.16 -0.09 -0.03 7 1 0.21 -0.19 0.00 0.01 -0.03 -0.01 -0.31 0.59 -0.12 8 6 0.12 0.03 -0.04 0.01 0.00 -0.00 -0.16 -0.04 0.07 9 1 0.22 0.14 -0.12 -0.01 -0.02 0.03 0.33 0.51 -0.29 10 6 0.30 -0.04 -0.10 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 6 0.08 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.11 -0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 0.02 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.07 0.07 0.06 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 6 0.06 -0.03 -0.03 -0.00 -0.00 0.00 -0.00 0.00 0.00 16 1 -0.09 0.11 0.08 0.00 -0.00 -0.00 0.00 -0.00 0.00 17 1 -0.48 -0.06 0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.40 0.18 0.21 -0.00 0.00 0.00 -0.00 0.00 -0.00 20 1 -0.14 -0.08 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.03 0.06 -0.01 0.00 0.00 0.00 22 1 0.02 -0.02 0.01 0.24 -0.29 0.08 -0.00 0.01 -0.01 23 6 -0.00 -0.01 0.00 -0.06 -0.03 0.04 -0.00 0.01 0.00 24 1 -0.06 -0.03 0.04 0.49 0.14 -0.28 0.06 0.03 -0.02 25 8 0.00 0.00 0.00 -0.00 -0.02 0.01 -0.00 -0.01 0.00 26 6 -0.00 0.01 -0.00 0.05 -0.05 -0.01 0.00 0.00 -0.01 27 6 0.00 -0.00 -0.01 0.03 0.05 -0.03 -0.00 0.00 -0.00 28 1 0.03 0.03 -0.01 -0.26 -0.26 0.13 0.00 0.01 0.00 29 1 -0.05 0.05 0.01 -0.48 0.32 0.10 -0.05 0.04 -0.00 58 59 60 A A A Frequencies -- 1345.5642 1403.1843 1407.6856 Red. masses -- 1.3520 3.9632 4.9986 Frc consts -- 1.4422 4.5975 5.8359 IR Inten -- 0.0775 5.6670 335.8936 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.05 -0.03 -0.03 -0.19 0.11 0.01 2 8 -0.00 -0.01 0.01 -0.03 -0.03 0.02 0.02 -0.03 0.01 3 7 0.01 0.05 -0.00 -0.03 0.01 0.02 0.37 -0.04 -0.10 4 6 -0.01 -0.00 0.00 0.05 0.00 -0.04 -0.20 -0.06 0.08 5 8 0.00 -0.01 0.00 -0.03 0.04 -0.00 0.02 0.02 -0.02 6 6 0.00 -0.00 -0.00 0.04 -0.30 0.14 0.02 -0.00 -0.00 7 1 0.01 0.00 0.00 -0.46 0.24 0.01 0.08 -0.06 0.01 8 6 -0.00 0.00 -0.00 0.06 0.32 -0.09 0.03 0.00 -0.00 9 1 -0.01 -0.00 -0.00 -0.47 -0.16 0.16 0.08 0.05 -0.03 10 6 -0.03 -0.11 -0.05 0.01 -0.01 -0.00 -0.15 0.02 0.05 11 6 -0.06 0.00 0.02 0.01 0.00 -0.00 -0.08 -0.03 0.01 12 6 -0.01 0.03 0.02 0.00 -0.00 -0.00 0.02 0.05 0.02 13 6 0.01 0.04 0.02 -0.00 -0.00 -0.00 0.03 -0.00 -0.01 14 6 0.03 0.03 0.01 0.00 0.00 0.00 -0.02 -0.05 -0.03 15 6 0.05 -0.01 -0.02 0.00 0.00 0.00 -0.06 0.05 0.04 16 1 -0.35 0.31 0.27 -0.01 0.01 0.01 0.21 -0.17 -0.14 17 1 -0.37 -0.11 0.04 -0.00 0.00 0.00 0.29 0.04 -0.05 18 1 -0.07 -0.23 -0.11 0.00 0.02 0.01 0.04 -0.00 -0.01 19 1 0.28 -0.20 -0.18 -0.02 0.01 0.01 0.23 -0.11 -0.12 20 1 0.51 0.20 -0.02 -0.02 -0.01 0.00 0.29 0.12 -0.03 21 6 0.00 0.00 -0.00 -0.03 0.07 -0.02 -0.05 0.05 -0.01 22 1 0.00 0.00 -0.00 0.06 -0.05 0.01 0.02 -0.03 0.02 23 6 -0.00 0.00 0.00 0.06 -0.03 -0.06 0.10 -0.03 -0.03 24 1 0.01 0.00 -0.00 -0.16 -0.09 0.25 -0.27 -0.15 0.22 25 8 -0.00 0.00 0.00 -0.04 0.01 0.03 -0.04 0.01 0.03 26 6 -0.00 -0.00 -0.00 0.06 -0.02 -0.06 0.10 -0.00 -0.04 27 6 -0.00 0.00 -0.00 -0.03 -0.06 0.03 -0.05 -0.04 0.02 28 1 -0.00 -0.00 0.00 0.06 0.03 -0.02 0.02 0.04 -0.00 29 1 -0.00 0.00 0.00 -0.15 0.23 0.12 -0.25 0.27 0.05 61 62 63 A A A Frequencies -- 1422.5386 1448.4807 1454.7251 Red. masses -- 2.9017 2.8469 8.2887 Frc consts -- 3.4596 3.5192 10.3347 IR Inten -- 88.5608 15.0661 0.1730 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 2 8 0.00 0.02 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 3 7 -0.11 0.01 0.03 0.00 0.00 -0.00 -0.00 -0.04 0.01 4 6 0.05 0.02 -0.02 -0.00 -0.01 0.00 -0.01 -0.01 0.00 5 8 0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.01 6 6 -0.03 0.12 -0.04 0.01 0.00 0.00 0.01 -0.01 0.01 7 1 0.14 -0.04 0.01 -0.01 0.02 -0.01 -0.03 0.02 -0.01 8 6 -0.03 -0.11 0.05 -0.01 -0.00 -0.00 -0.00 0.01 -0.00 9 1 0.14 0.04 -0.02 0.02 0.02 -0.01 -0.01 0.00 0.00 10 6 0.04 -0.00 -0.01 -0.00 -0.00 -0.00 0.10 0.34 0.15 11 6 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.28 -0.13 0.01 12 6 -0.00 -0.02 -0.01 -0.00 0.00 0.00 0.17 -0.18 -0.14 13 6 -0.01 0.01 0.01 -0.00 -0.00 -0.00 0.10 0.34 0.17 14 6 0.01 0.01 0.01 0.00 0.00 -0.00 -0.25 -0.12 -0.00 15 6 0.02 -0.02 -0.01 -0.00 0.00 0.00 0.19 -0.20 -0.16 16 1 -0.07 0.05 0.04 0.00 -0.00 -0.00 -0.12 0.05 0.04 17 1 -0.09 -0.02 0.01 -0.00 -0.00 -0.00 0.01 -0.04 -0.02 18 1 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.15 -0.47 -0.23 19 1 -0.06 0.03 0.03 0.00 -0.00 -0.00 -0.04 -0.03 0.00 20 1 -0.08 -0.03 0.01 0.00 -0.00 0.00 0.11 0.01 -0.04 21 6 -0.09 0.09 -0.02 -0.21 0.09 0.01 -0.00 0.00 -0.00 22 1 0.02 -0.04 0.03 0.18 -0.47 0.15 0.01 -0.01 0.00 23 6 0.17 -0.04 -0.06 0.16 -0.04 -0.03 -0.00 -0.00 0.00 24 1 -0.44 -0.24 0.36 -0.25 -0.20 0.20 0.01 0.00 -0.00 25 8 -0.07 0.02 0.05 0.00 0.02 -0.01 0.00 -0.00 -0.00 26 6 0.17 -0.02 -0.07 -0.17 -0.00 0.05 -0.01 0.00 0.00 27 6 -0.09 -0.07 0.04 0.22 0.05 -0.06 0.00 -0.00 -0.00 28 1 0.02 0.05 -0.01 -0.20 -0.43 0.20 0.00 -0.01 0.00 29 1 -0.42 0.44 0.09 0.24 -0.30 -0.01 0.01 -0.01 -0.00 64 65 66 A A A Frequencies -- 1479.4479 1495.3174 1526.6270 Red. masses -- 2.2840 3.4480 2.4653 Frc consts -- 2.9454 4.5424 3.3852 IR Inten -- 5.2479 0.9114 113.0304 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.00 0.00 0.00 0.02 -0.02 0.00 2 8 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 3 7 0.00 0.04 0.00 0.00 0.00 -0.00 -0.09 0.01 0.03 4 6 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.02 0.01 -0.01 5 8 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 6 6 0.00 0.00 -0.00 0.00 0.03 -0.01 0.00 0.00 -0.00 7 1 0.01 -0.00 0.00 0.01 -0.02 -0.03 0.01 0.00 -0.00 8 6 -0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.00 0.00 9 1 0.00 0.00 -0.01 0.01 0.00 -0.03 0.01 -0.00 -0.00 10 6 -0.03 -0.11 -0.05 -0.00 -0.00 -0.00 0.17 -0.02 -0.05 11 6 -0.10 0.05 0.05 -0.00 -0.00 0.00 -0.08 -0.08 -0.02 12 6 0.15 -0.02 -0.05 0.00 0.00 0.00 -0.09 0.11 0.08 13 6 -0.03 -0.10 -0.05 0.00 -0.00 -0.00 0.10 -0.01 -0.03 14 6 -0.15 0.02 0.05 -0.00 -0.00 0.00 -0.14 -0.08 -0.01 15 6 0.12 0.02 -0.02 0.00 0.00 0.00 -0.03 0.09 0.06 16 1 -0.08 0.21 0.14 0.00 -0.00 -0.00 0.34 -0.18 -0.19 17 1 0.35 0.21 0.03 0.01 0.00 -0.00 0.47 0.12 -0.05 18 1 0.16 0.56 0.27 0.00 0.01 0.00 0.12 -0.02 -0.04 19 1 -0.21 0.29 0.22 0.00 0.00 -0.00 0.36 -0.24 -0.23 20 1 0.19 0.17 0.04 0.01 0.00 -0.00 0.42 0.08 -0.06 21 6 -0.00 -0.00 0.00 -0.02 0.29 -0.11 -0.00 -0.00 0.00 22 1 -0.00 -0.00 0.00 0.40 -0.20 -0.00 -0.00 0.00 -0.00 23 6 0.00 0.00 -0.00 -0.07 -0.07 0.05 0.00 0.00 -0.00 24 1 -0.01 -0.00 0.00 0.41 0.06 -0.14 -0.01 -0.00 0.00 25 8 -0.00 0.00 0.00 0.02 -0.01 -0.02 -0.00 0.00 0.00 26 6 -0.00 -0.00 -0.00 -0.06 0.10 -0.01 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 -0.04 -0.29 0.11 -0.00 0.00 -0.00 28 1 -0.00 -0.00 0.00 0.41 0.13 -0.13 -0.00 -0.00 -0.00 29 1 -0.00 0.00 0.00 0.40 -0.16 -0.05 -0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1621.2053 1631.5973 1735.0026 Red. masses -- 5.9244 5.5380 12.2952 Frc consts -- 9.1743 8.6862 21.8065 IR Inten -- 2.0842 30.4652 591.1399 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.02 0.02 -0.01 0.26 0.47 -0.21 2 8 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.14 -0.30 0.13 3 7 0.00 0.03 0.00 0.03 -0.00 -0.01 -0.01 -0.07 0.02 4 6 -0.01 0.02 -0.01 0.02 -0.02 0.00 -0.24 0.50 -0.15 5 8 0.01 -0.02 0.01 -0.01 0.01 -0.00 0.13 -0.32 0.10 6 6 0.00 0.00 -0.00 -0.01 0.00 0.00 0.04 -0.06 0.01 7 1 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.10 0.13 -0.04 8 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.05 0.03 9 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.10 0.12 -0.05 10 6 -0.09 -0.29 -0.14 -0.21 0.03 0.07 0.02 0.07 0.01 11 6 0.15 0.17 0.06 0.30 0.04 -0.05 0.00 -0.02 -0.01 12 6 0.02 -0.19 -0.11 -0.24 0.09 0.11 -0.01 0.01 0.01 13 6 0.09 0.31 0.15 0.13 -0.02 -0.04 -0.01 -0.02 -0.01 14 6 -0.12 -0.17 -0.06 -0.27 -0.02 0.06 0.02 0.01 0.00 15 6 -0.04 0.19 0.12 0.25 -0.11 -0.13 -0.01 -0.02 -0.00 16 1 0.28 -0.05 -0.09 -0.22 0.28 0.21 0.01 -0.03 -0.06 17 1 0.24 -0.07 -0.10 0.28 0.17 0.03 -0.02 -0.01 0.00 18 1 -0.13 -0.42 -0.20 0.15 -0.02 -0.05 -0.00 -0.00 -0.00 19 1 -0.26 0.00 0.07 0.16 -0.23 -0.17 0.02 -0.01 -0.01 20 1 -0.28 0.03 0.10 -0.36 -0.20 -0.02 -0.05 -0.02 -0.04 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 25 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 28 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.03 70 71 72 A A A Frequencies -- 1787.4035 3190.5955 3200.7238 Red. masses -- 12.3184 1.0866 1.0904 Frc consts -- 23.1872 6.5171 6.5814 IR Inten -- 63.6115 0.1775 7.3699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.49 0.21 -0.00 0.00 0.00 0.00 0.00 -0.00 2 8 0.13 0.29 -0.12 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 7 0.06 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.21 0.52 -0.17 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.12 -0.31 0.10 0.00 0.00 -0.00 0.00 -0.00 -0.00 6 6 0.04 -0.05 0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 7 1 -0.09 0.12 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 6 0.04 0.05 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.09 -0.12 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.05 0.01 0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.03 0.00 -0.01 0.00 -0.01 -0.01 -0.00 0.01 0.01 12 6 -0.01 0.01 0.01 0.03 0.03 0.01 -0.04 -0.04 -0.01 13 6 0.01 -0.00 -0.00 -0.05 0.01 0.02 0.01 0.00 -0.00 14 6 -0.01 -0.00 0.00 0.01 -0.04 -0.02 0.01 -0.05 -0.03 15 6 0.02 -0.01 -0.01 0.01 0.01 0.00 0.01 0.02 0.01 16 1 -0.01 0.03 -0.00 -0.12 -0.11 -0.04 -0.18 -0.18 -0.05 17 1 0.02 0.01 0.00 -0.13 0.44 0.28 -0.16 0.54 0.34 18 1 0.01 -0.00 -0.00 0.60 -0.08 -0.20 -0.06 0.00 0.02 19 1 0.01 -0.01 -0.01 -0.34 -0.34 -0.10 0.47 0.47 0.14 20 1 -0.01 -0.03 0.01 -0.03 0.10 0.06 0.05 -0.15 -0.10 21 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 24 1 -0.03 -0.01 -0.04 0.00 -0.00 -0.00 0.00 -0.00 0.00 25 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 28 1 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 29 1 -0.03 -0.02 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 73 74 75 A A A Frequencies -- 3211.8175 3221.8130 3225.7669 Red. masses -- 1.0946 1.0960 1.0898 Frc consts -- 6.6530 6.7027 6.6816 IR Inten -- 15.7006 2.1933 0.3105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.04 -0.02 0.04 7 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.43 0.24 -0.50 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.04 -0.02 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.43 0.52 0.21 10 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.00 12 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.06 0.01 0.02 0.02 -0.00 -0.01 -0.00 0.00 0.00 14 6 -0.00 0.02 0.01 0.01 -0.03 -0.02 -0.00 0.00 0.00 15 6 -0.02 -0.02 -0.01 -0.05 -0.05 -0.02 0.00 0.00 0.00 16 1 0.27 0.27 0.08 0.61 0.59 0.18 -0.00 -0.00 -0.00 17 1 0.07 -0.24 -0.15 -0.10 0.34 0.22 0.00 -0.00 -0.00 18 1 0.68 -0.09 -0.23 -0.19 0.02 0.06 0.00 -0.00 -0.00 19 1 0.29 0.29 0.09 -0.03 -0.04 -0.01 0.01 0.01 0.00 20 1 0.06 -0.21 -0.13 -0.04 0.14 0.09 -0.00 0.01 0.01 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 25 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 27 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 29 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 76 77 78 A A A Frequencies -- 3227.1818 3238.8141 3239.5649 Red. masses -- 1.0957 1.0910 1.0989 Frc consts -- 6.7237 6.7432 6.7949 IR Inten -- 0.8240 0.2426 0.5466 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.04 0.03 -0.04 7 1 -0.01 -0.00 0.01 -0.03 -0.02 0.03 -0.43 -0.24 0.50 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.04 -0.05 -0.02 9 1 0.01 -0.01 -0.00 -0.03 0.04 0.01 -0.42 0.52 0.20 10 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 11 6 0.02 -0.07 -0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 12 6 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 -0.06 -0.06 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 0.02 -0.08 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.13 -0.02 -0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 19 1 0.23 0.22 0.07 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.24 0.75 0.48 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.02 0.02 -0.01 -0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.27 -0.17 0.16 0.01 0.01 -0.01 23 6 -0.00 0.00 -0.00 0.02 -0.06 0.01 0.00 0.00 0.00 24 1 0.00 -0.00 0.00 -0.23 0.65 -0.06 0.00 -0.00 -0.00 25 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 26 6 -0.00 -0.00 0.00 -0.02 -0.03 0.03 0.00 0.01 -0.00 27 6 0.00 -0.00 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 28 1 -0.00 0.00 0.00 0.23 -0.22 0.00 -0.03 0.03 -0.00 29 1 0.00 0.00 -0.00 0.20 0.38 -0.29 -0.04 -0.07 0.05 79 80 81 A A A Frequencies -- 3245.0916 3253.4363 3268.7726 Red. masses -- 1.0979 1.0954 1.1073 Frc consts -- 6.8117 6.8312 6.9711 IR Inten -- 0.3611 0.3125 0.2813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.03 0.02 -0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 9 1 0.03 -0.04 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 6 0.01 0.01 -0.01 -0.04 -0.02 0.02 -0.05 -0.03 0.03 22 1 -0.10 -0.06 0.06 0.48 0.29 -0.28 0.52 0.31 -0.30 23 6 0.02 -0.05 0.01 0.01 -0.03 0.00 0.01 -0.02 0.00 24 1 -0.20 0.57 -0.05 -0.11 0.29 -0.02 -0.07 0.18 -0.02 25 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 0.03 0.05 -0.04 -0.02 -0.02 0.02 0.01 0.02 -0.01 27 6 0.02 -0.02 0.00 0.04 -0.03 -0.00 -0.05 0.04 -0.00 28 1 -0.20 0.19 -0.00 -0.44 0.41 0.00 0.49 -0.46 0.00 29 1 -0.28 -0.53 0.40 0.15 0.27 -0.21 -0.09 -0.15 0.12 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1797.323777 5990.093658 6491.729468 X 0.999977 -0.001188 -0.006690 Y 0.001434 0.999318 0.036911 Z 0.006642 -0.036920 0.999296 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04819 0.01446 0.01334 Rotational constants (GHZ): 1.00413 0.30129 0.27801 1 imaginary frequencies ignored. Zero-point vibrational energy 577591.3 (Joules/Mol) 138.04763 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 55.39 65.56 104.95 138.37 207.16 (Kelvin) 217.76 241.50 359.09 374.14 384.58 425.73 566.06 587.88 656.96 687.26 725.88 830.36 857.43 891.40 896.23 933.97 986.89 1024.12 1038.19 1076.59 1093.74 1101.38 1123.61 1174.31 1223.20 1252.39 1266.29 1272.84 1274.44 1318.14 1331.08 1347.05 1363.91 1395.60 1404.46 1462.76 1471.55 1489.65 1499.77 1516.79 1526.57 1564.89 1581.35 1660.53 1685.76 1700.70 1711.47 1720.50 1769.78 1858.31 1901.29 1935.97 2018.87 2025.35 2046.72 2084.04 2093.02 2128.60 2151.43 2196.48 2332.55 2347.50 2496.28 2571.68 4590.56 4605.13 4621.09 4635.47 4641.16 4643.19 4659.93 4661.01 4668.96 4680.97 4703.03 Zero-point correction= 0.219993 (Hartree/Particle) Thermal correction to Energy= 0.233689 Thermal correction to Enthalpy= 0.234633 Thermal correction to Gibbs Free Energy= 0.178557 Sum of electronic and zero-point Energies= -818.377521 Sum of electronic and thermal Energies= -818.363825 Sum of electronic and thermal Enthalpies= -818.362880 Sum of electronic and thermal Free Energies= -818.418957 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.642 54.720 118.023 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.613 Vibrational 144.865 48.758 43.069 Vibration 1 0.594 1.981 5.335 Vibration 2 0.595 1.979 5.001 Vibration 3 0.599 1.967 4.072 Vibration 4 0.603 1.952 3.530 Vibration 5 0.616 1.909 2.750 Vibration 6 0.619 1.901 2.655 Vibration 7 0.625 1.882 2.459 Vibration 8 0.662 1.763 1.734 Vibration 9 0.668 1.746 1.662 Vibration 10 0.672 1.733 1.614 Vibration 11 0.690 1.681 1.440 Vibration 12 0.761 1.484 0.987 Vibration 13 0.773 1.452 0.932 Vibration 14 0.815 1.346 0.776 Vibration 15 0.834 1.300 0.716 Vibration 16 0.860 1.240 0.647 Vibration 17 0.934 1.081 0.491 Vibration 18 0.954 1.040 0.457 Vibration 19 0.980 0.991 0.417 Q Log10(Q) Ln(Q) Total Bot 0.740766D-82 -82.130319 -189.112048 Total V=0 0.114631D+20 19.059302 43.885664 Vib (Bot) 0.168247D-96 -96.774054 -222.830494 Vib (Bot) 1 0.537528D+01 0.730401 1.681810 Vib (Bot) 2 0.453881D+01 0.656942 1.512666 Vib (Bot) 3 0.282617D+01 0.451198 1.038922 Vib (Bot) 4 0.213546D+01 0.329490 0.758680 Vib (Bot) 5 0.141069D+01 0.149430 0.344076 Vib (Bot) 6 0.133917D+01 0.126836 0.292052 Vib (Bot) 7 0.120144D+01 0.079702 0.183521 Vib (Bot) 8 0.782148D+00 -0.106711 -0.245711 Vib (Bot) 9 0.746920D+00 -0.126726 -0.291798 Vib (Bot) 10 0.724014D+00 -0.140253 -0.322945 Vib (Bot) 11 0.644196D+00 -0.190982 -0.439752 Vib (Bot) 12 0.455193D+00 -0.341804 -0.787033 Vib (Bot) 13 0.433455D+00 -0.363056 -0.835966 Vib (Bot) 14 0.373544D+00 -0.427658 -0.984720 Vib (Bot) 15 0.350832D+00 -0.454901 -1.047448 Vib (Bot) 16 0.324457D+00 -0.488843 -1.125603 Vib (Bot) 17 0.264795D+00 -0.577090 -1.328799 Vib (Bot) 18 0.251604D+00 -0.599282 -1.379897 Vib (Bot) 19 0.236151D+00 -0.626810 -1.443284 Vib (V=0) 0.260356D+05 4.415567 10.167219 Vib (V=0) 1 0.589848D+01 0.770740 1.774695 Vib (V=0) 2 0.506627D+01 0.704688 1.622605 Vib (V=0) 3 0.337006D+01 0.527637 1.214929 Vib (V=0) 4 0.269321D+01 0.430270 0.990734 Vib (V=0) 5 0.199667D+01 0.300307 0.691483 Vib (V=0) 6 0.192947D+01 0.285438 0.657245 Vib (V=0) 7 0.180133D+01 0.255593 0.588525 Vib (V=0) 8 0.142831D+01 0.154822 0.356490 Vib (V=0) 9 0.139883D+01 0.145764 0.335634 Vib (V=0) 10 0.137988D+01 0.139843 0.321999 Vib (V=0) 11 0.131547D+01 0.119080 0.274193 Vib (V=0) 12 0.117617D+01 0.070469 0.162260 Vib (V=0) 13 0.116173D+01 0.065104 0.149908 Vib (V=0) 14 0.112413D+01 0.050816 0.117007 Vib (V=0) 15 0.111081D+01 0.045638 0.105085 Vib (V=0) 16 0.109605D+01 0.039829 0.091710 Vib (V=0) 17 0.106579D+01 0.027671 0.063715 Vib (V=0) 18 0.105974D+01 0.025198 0.058020 Vib (V=0) 19 0.105296D+01 0.022413 0.051607 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.299265D+07 6.476056 14.911669 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013112 0.000003073 0.000003095 2 8 0.000002437 -0.000001658 -0.000000646 3 7 0.000007956 0.000005549 -0.000012995 4 6 0.000005061 0.000002639 0.000010472 5 8 0.000002667 -0.000005865 -0.000004946 6 6 -0.000000114 0.000035171 -0.000013219 7 1 0.000003433 -0.000009742 0.000002525 8 6 0.000001150 -0.000028825 0.000013249 9 1 -0.000001192 0.000000724 -0.000002427 10 6 -0.000007482 -0.000002802 -0.000003433 11 6 -0.000004627 0.000001451 -0.000000328 12 6 0.000003725 -0.000004740 0.000006070 13 6 -0.000001101 0.000002604 -0.000003033 14 6 -0.000000175 0.000001490 -0.000002183 15 6 -0.000000067 -0.000001443 0.000000369 16 1 0.000000878 0.000000795 0.000000627 17 1 -0.000000598 0.000000064 -0.000000431 18 1 -0.000000345 -0.000000065 0.000000381 19 1 -0.000000511 0.000000004 0.000000550 20 1 0.000001356 0.000000342 -0.000000092 21 6 -0.000004364 0.000012107 -0.000001663 22 1 0.000001107 -0.000004203 0.000000080 23 6 0.000001005 -0.000023470 0.000000525 24 1 -0.000000283 -0.000000439 -0.000001074 25 8 -0.000003053 0.000001404 0.000006950 26 6 -0.000003508 0.000018829 -0.000001693 27 6 0.000007483 0.000003404 0.000001827 28 1 0.000001375 -0.000003147 0.000001670 29 1 0.000000899 -0.000003251 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035171 RMS 0.000007337 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011265 RMS 0.000002640 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02249 0.00308 0.00507 0.00569 0.00846 Eigenvalues --- 0.01024 0.01190 0.01196 0.01498 0.01550 Eigenvalues --- 0.01557 0.01611 0.02058 0.02129 0.02154 Eigenvalues --- 0.02221 0.02317 0.02558 0.02651 0.02675 Eigenvalues --- 0.02677 0.02730 0.02939 0.03804 0.03813 Eigenvalues --- 0.04118 0.04593 0.04841 0.04860 0.05287 Eigenvalues --- 0.08437 0.09062 0.09488 0.09908 0.10106 Eigenvalues --- 0.10879 0.11166 0.11425 0.11991 0.12199 Eigenvalues --- 0.12511 0.15825 0.16565 0.17323 0.17791 Eigenvalues --- 0.18097 0.19395 0.19445 0.19606 0.22290 Eigenvalues --- 0.22825 0.24441 0.24858 0.27437 0.28728 Eigenvalues --- 0.31876 0.32457 0.32630 0.34033 0.34896 Eigenvalues --- 0.36046 0.36059 0.36296 0.36527 0.36713 Eigenvalues --- 0.36779 0.36797 0.36927 0.36967 0.37278 Eigenvalues --- 0.37447 0.37874 0.38740 0.40473 0.43376 Eigenvalues --- 0.46008 0.46133 0.46265 0.50167 0.79979 Eigenvalues --- 0.80784 Eigenvectors required to have negative eigenvalues: R10 R12 D90 D87 D28 1 0.55240 0.54786 0.20040 -0.20011 0.14424 D26 D94 D81 D22 D6 1 -0.13903 -0.13097 0.13061 -0.11820 0.11499 Angle between quadratic step and forces= 55.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038034 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29801 -0.00000 0.00000 0.00000 0.00000 2.29801 R2 2.66006 0.00001 0.00000 0.00012 0.00012 2.66018 R3 2.81310 -0.00001 0.00000 -0.00016 -0.00016 2.81295 R4 2.65856 -0.00001 0.00000 -0.00012 -0.00012 2.65845 R5 2.67736 -0.00001 0.00000 -0.00003 -0.00003 2.67733 R6 2.29771 0.00001 0.00000 0.00001 0.00001 2.29772 R7 2.81667 0.00000 0.00000 0.00013 0.00013 2.81680 R8 2.04596 0.00000 0.00000 0.00002 0.00002 2.04598 R9 2.66059 0.00001 0.00000 0.00002 0.00002 2.66060 R10 3.92724 -0.00001 0.00000 -0.00143 -0.00143 3.92582 R11 2.04595 -0.00000 0.00000 -0.00001 -0.00001 2.04594 R12 3.95043 0.00001 0.00000 0.00158 0.00158 3.95201 R13 2.63862 0.00000 0.00000 0.00001 0.00001 2.63862 R14 2.63986 -0.00000 0.00000 0.00000 0.00000 2.63987 R15 2.63477 0.00000 0.00000 0.00001 0.00001 2.63478 R16 2.04800 -0.00000 0.00000 -0.00001 -0.00001 2.04800 R17 2.63778 0.00000 0.00000 0.00001 0.00001 2.63779 R18 2.05101 0.00000 0.00000 -0.00000 -0.00000 2.05100 R19 2.63889 0.00000 0.00000 0.00000 0.00000 2.63889 R20 2.05087 -0.00000 0.00000 0.00000 0.00000 2.05087 R21 2.63313 -0.00000 0.00000 -0.00001 -0.00001 2.63313 R22 2.05107 -0.00000 0.00000 -0.00000 -0.00000 2.05107 R23 2.04892 -0.00000 0.00000 -0.00000 -0.00000 2.04892 R24 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R25 2.68418 0.00000 0.00000 0.00007 0.00007 2.68425 R26 2.60699 0.00000 0.00000 0.00001 0.00001 2.60700 R27 2.04653 0.00000 0.00000 0.00001 0.00001 2.04654 R28 2.59531 0.00001 0.00000 0.00012 0.00012 2.59543 R29 2.59318 -0.00000 0.00000 -0.00012 -0.00012 2.59306 R30 2.68383 -0.00001 0.00000 -0.00010 -0.00010 2.68373 R31 2.04637 -0.00000 0.00000 -0.00001 -0.00001 2.04636 R32 2.04358 -0.00000 0.00000 -0.00000 -0.00000 2.04357 A1 2.18636 -0.00000 0.00000 -0.00007 -0.00007 2.18630 A2 2.23790 0.00000 0.00000 0.00010 0.00010 2.23800 A3 1.85857 -0.00000 0.00000 -0.00003 -0.00003 1.85854 A4 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A5 2.16916 -0.00000 0.00000 -0.00001 -0.00001 2.16916 A6 2.17216 0.00000 0.00000 0.00001 0.00001 2.17218 A7 2.18579 0.00000 0.00000 0.00007 0.00007 2.18586 A8 1.85959 -0.00000 0.00000 0.00002 0.00002 1.85961 A9 2.23755 0.00000 0.00000 -0.00009 -0.00009 2.23746 A10 2.06943 -0.00000 0.00000 -0.00019 -0.00019 2.06924 A11 1.88041 0.00000 0.00000 -0.00010 -0.00010 1.88031 A12 1.67780 -0.00000 0.00000 0.00020 0.00020 1.67799 A13 2.19210 -0.00000 0.00000 -0.00018 -0.00018 2.19193 A14 1.76704 0.00000 0.00000 0.00019 0.00019 1.76723 A15 1.75496 0.00000 0.00000 0.00045 0.00045 1.75541 A16 1.88359 -0.00000 0.00000 0.00010 0.00010 1.88369 A17 2.07036 0.00000 0.00000 0.00019 0.00019 2.07055 A18 1.67426 -0.00000 0.00000 -0.00028 -0.00028 1.67398 A19 2.19317 -0.00000 0.00000 0.00012 0.00012 2.19329 A20 1.74674 -0.00000 0.00000 -0.00047 -0.00047 1.74627 A21 1.76901 0.00000 0.00000 -0.00002 -0.00002 1.76899 A22 2.08909 0.00000 0.00000 0.00002 0.00002 2.08911 A23 2.08618 -0.00000 0.00000 -0.00002 -0.00002 2.08617 A24 2.10790 0.00000 0.00000 -0.00000 -0.00000 2.10789 A25 2.08239 0.00000 0.00000 0.00000 0.00000 2.08240 A26 2.08912 0.00000 0.00000 0.00001 0.00001 2.08913 A27 2.11164 -0.00000 0.00000 -0.00001 -0.00001 2.11162 A28 2.10121 -0.00000 0.00000 -0.00001 -0.00001 2.10120 A29 2.08539 0.00000 0.00000 -0.00000 -0.00000 2.08539 A30 2.09657 0.00000 0.00000 0.00001 0.00001 2.09658 A31 2.09098 0.00000 0.00000 0.00001 0.00001 2.09098 A32 2.09624 -0.00000 0.00000 -0.00001 -0.00001 2.09623 A33 2.09597 -0.00000 0.00000 0.00000 0.00000 2.09597 A34 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A35 2.09692 0.00000 0.00000 0.00001 0.00001 2.09693 A36 2.08626 -0.00000 0.00000 -0.00000 -0.00000 2.08625 A37 2.08381 0.00000 0.00000 0.00001 0.00001 2.08382 A38 2.09009 0.00000 0.00000 0.00001 0.00001 2.09010 A39 2.10927 -0.00000 0.00000 -0.00001 -0.00001 2.10925 A40 2.18977 -0.00000 0.00000 -0.00002 -0.00002 2.18976 A41 2.23466 0.00000 0.00000 -0.00001 -0.00001 2.23465 A42 1.84668 -0.00000 0.00000 -0.00004 -0.00004 1.84664 A43 1.70578 0.00001 0.00000 0.00037 0.00037 1.70615 A44 1.85491 -0.00000 0.00000 -0.00008 -0.00008 1.85484 A45 1.60555 0.00000 0.00000 0.00023 0.00023 1.60578 A46 2.24618 0.00000 0.00000 -0.00012 -0.00012 2.24606 A47 1.89038 -0.00000 0.00000 -0.00008 -0.00008 1.89030 A48 2.01122 0.00000 0.00000 -0.00007 -0.00007 2.01114 A49 1.80462 0.00000 0.00000 0.00001 0.00001 1.80463 A50 1.60665 -0.00000 0.00000 -0.00026 -0.00026 1.60639 A51 1.69396 0.00000 0.00000 -0.00034 -0.00034 1.69361 A52 1.85813 -0.00000 0.00000 -0.00000 -0.00000 1.85813 A53 1.89082 0.00000 0.00000 0.00007 0.00007 1.89090 A54 2.01152 0.00000 0.00000 0.00008 0.00008 2.01161 A55 2.24956 0.00000 0.00000 0.00015 0.00015 2.24971 A56 1.84765 0.00000 0.00000 0.00004 0.00004 1.84769 A57 2.23444 -0.00000 0.00000 0.00001 0.00001 2.23445 A58 2.18945 -0.00000 0.00000 -0.00003 -0.00003 2.18942 D1 3.07790 -0.00000 0.00000 -0.00011 -0.00011 3.07779 D2 -0.15239 -0.00000 0.00000 -0.00003 -0.00003 -0.15243 D3 -0.09044 -0.00000 0.00000 -0.00003 -0.00003 -0.09047 D4 2.96245 0.00000 0.00000 0.00005 0.00005 2.96250 D5 -3.11013 -0.00000 0.00000 -0.00013 -0.00013 -3.11026 D6 -0.47495 0.00000 0.00000 0.00059 0.00059 -0.47435 D7 1.38195 0.00000 0.00000 0.00045 0.00045 1.38240 D8 0.05926 -0.00000 0.00000 -0.00021 -0.00021 0.05905 D9 2.69444 -0.00000 0.00000 0.00051 0.00051 2.69496 D10 -1.73185 0.00000 0.00000 0.00037 0.00037 -1.73148 D11 -3.07879 0.00000 0.00000 0.00023 0.00023 -3.07856 D12 0.08529 0.00000 0.00000 0.00024 0.00024 0.08553 D13 0.15168 0.00000 0.00000 0.00015 0.00015 0.15184 D14 -2.96743 0.00000 0.00000 0.00017 0.00017 -2.96726 D15 0.88363 -0.00000 0.00000 -0.00025 -0.00025 0.88338 D16 -2.25160 -0.00000 0.00000 -0.00020 -0.00020 -2.25180 D17 -2.35839 -0.00000 0.00000 -0.00016 -0.00016 -2.35855 D18 0.78956 0.00000 0.00000 -0.00012 -0.00012 0.78945 D19 -2.67134 0.00000 0.00000 0.00045 0.00045 -2.67089 D20 -0.04516 -0.00000 0.00000 -0.00037 -0.00037 -0.04553 D21 1.75539 -0.00000 0.00000 0.00016 0.00016 1.75555 D22 0.49362 0.00000 0.00000 0.00046 0.00046 0.49408 D23 3.11980 -0.00000 0.00000 -0.00036 -0.00036 3.11944 D24 -1.36284 -0.00000 0.00000 0.00017 0.00017 -1.36266 D25 -0.00862 0.00000 0.00000 0.00035 0.00035 -0.00827 D26 -2.59865 0.00000 0.00000 -0.00046 -0.00046 -2.59911 D27 1.73072 -0.00000 0.00000 -0.00010 -0.00010 1.73062 D28 2.57159 -0.00000 0.00000 -0.00055 -0.00055 2.57104 D29 -0.01844 -0.00000 0.00000 -0.00136 -0.00136 -0.01980 D30 -1.97226 -0.00001 0.00000 -0.00100 -0.00100 -1.97325 D31 -1.75395 0.00000 0.00000 0.00000 0.00000 -1.75394 D32 1.93921 0.00000 0.00000 -0.00081 -0.00081 1.93840 D33 -0.01461 -0.00000 0.00000 -0.00045 -0.00045 -0.01505 D34 3.12637 0.00000 0.00000 0.00043 0.00043 3.12680 D35 0.78444 0.00000 0.00000 0.00041 0.00041 0.78485 D36 -1.25822 -0.00000 0.00000 0.00042 0.00042 -1.25780 D37 1.01835 0.00000 0.00000 0.00053 0.00053 1.01888 D38 -1.32357 0.00000 0.00000 0.00050 0.00050 -1.32307 D39 2.91695 -0.00000 0.00000 0.00052 0.00052 2.91747 D40 -1.24789 0.00000 0.00000 0.00046 0.00046 -1.24744 D41 2.69337 0.00000 0.00000 0.00043 0.00043 2.69380 D42 0.65071 0.00000 0.00000 0.00044 0.00044 0.65115 D43 1.28899 -0.00000 0.00000 0.00039 0.00039 1.28937 D44 -3.09595 -0.00000 0.00000 0.00040 0.00040 -3.09555 D45 -0.75499 -0.00000 0.00000 0.00039 0.00039 -0.75460 D46 -0.62096 0.00000 0.00000 0.00043 0.00043 -0.62053 D47 1.27729 0.00000 0.00000 0.00044 0.00044 1.27773 D48 -2.66494 0.00000 0.00000 0.00043 0.00043 -2.66451 D49 -2.88579 0.00000 0.00000 0.00050 0.00050 -2.88529 D50 -0.98753 0.00000 0.00000 0.00051 0.00051 -0.98703 D51 1.35342 0.00000 0.00000 0.00050 0.00050 1.35392 D52 -3.12919 0.00000 0.00000 0.00004 0.00004 -3.12915 D53 0.00372 0.00000 0.00000 0.00005 0.00005 0.00377 D54 0.00596 -0.00000 0.00000 -0.00001 -0.00001 0.00596 D55 3.13887 -0.00000 0.00000 0.00000 0.00000 3.13887 D56 3.14137 -0.00000 0.00000 -0.00004 -0.00004 3.14134 D57 -0.00627 -0.00000 0.00000 -0.00001 -0.00001 -0.00628 D58 0.00621 0.00000 0.00000 0.00001 0.00001 0.00622 D59 -3.14143 0.00000 0.00000 0.00003 0.00003 -3.14140 D60 -0.01232 0.00000 0.00000 0.00001 0.00001 -0.01232 D61 3.13592 -0.00000 0.00000 -0.00001 -0.00001 3.13591 D62 3.13807 0.00000 0.00000 -0.00000 -0.00000 3.13807 D63 0.00314 -0.00000 0.00000 -0.00002 -0.00002 0.00312 D64 0.00649 -0.00000 0.00000 -0.00001 -0.00001 0.00648 D65 -3.13459 -0.00000 0.00000 -0.00001 -0.00001 -3.13460 D66 3.14138 0.00000 0.00000 0.00001 0.00001 3.14139 D67 0.00031 0.00000 0.00000 0.00000 0.00000 0.00031 D68 0.00588 0.00000 0.00000 0.00001 0.00001 0.00589 D69 3.14091 -0.00000 0.00000 -0.00000 -0.00000 3.14091 D70 -3.13624 0.00000 0.00000 0.00002 0.00002 -3.13622 D71 -0.00120 0.00000 0.00000 0.00000 0.00000 -0.00120 D72 -0.01214 -0.00000 0.00000 -0.00001 -0.00001 -0.01215 D73 3.13557 -0.00000 0.00000 -0.00003 -0.00003 3.13553 D74 3.13597 0.00000 0.00000 0.00000 0.00000 3.13597 D75 0.00049 -0.00000 0.00000 -0.00002 -0.00002 0.00047 D76 -1.64160 0.00000 0.00000 0.00049 0.00049 -1.64110 D77 0.41990 0.00000 0.00000 0.00067 0.00067 0.42058 D78 2.98882 0.00000 0.00000 0.00013 0.00013 2.98896 D79 1.34439 0.00000 0.00000 0.00012 0.00012 1.34451 D80 -2.87730 0.00000 0.00000 0.00030 0.00030 -2.87700 D81 -0.30838 -0.00000 0.00000 -0.00023 -0.00023 -0.30862 D82 2.98231 -0.00000 0.00000 -0.00007 -0.00007 2.98224 D83 -0.00122 0.00000 0.00000 -0.00020 -0.00020 -0.00142 D84 0.00168 0.00000 0.00000 0.00031 0.00031 0.00199 D85 -2.98185 0.00000 0.00000 0.00018 0.00018 -2.98167 D86 -1.23579 -0.00000 0.00000 -0.00039 -0.00039 -1.23617 D87 0.48896 0.00000 0.00000 0.00007 0.00007 0.48903 D88 -3.13913 -0.00000 0.00000 -0.00040 -0.00040 -3.13954 D89 1.22478 -0.00000 0.00000 -0.00035 -0.00035 1.22444 D90 -0.48788 -0.00000 0.00000 0.00010 0.00010 -0.48778 D91 3.13237 -0.00000 0.00000 -0.00046 -0.00046 3.13191 D92 -1.34413 0.00000 0.00000 0.00013 0.00013 -1.34400 D93 1.64466 0.00000 0.00000 0.00026 0.00026 1.64492 D94 0.30583 -0.00000 0.00000 -0.00026 -0.00026 0.30557 D95 -2.98857 -0.00000 0.00000 -0.00012 -0.00012 -2.98869 D96 2.88267 0.00000 0.00000 0.00038 0.00038 2.88305 D97 -0.41173 0.00000 0.00000 0.00051 0.00051 -0.41121 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-4.347219D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2161 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4885 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4068 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4168 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2159 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4906 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0827 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4079 -DE/DX = 0.0 ! ! R10 R(6,23) 2.0775 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R12 R(8,26) 2.0913 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3963 -DE/DX = 0.0 ! ! R14 R(10,15) 1.397 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3943 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3959 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0853 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3964 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0853 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3934 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0854 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0842 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0814 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4204 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3796 -DE/DX = 0.0 ! ! R27 R(23,24) 1.083 -DE/DX = 0.0 ! ! R28 R(23,25) 1.3734 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3722 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4202 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0829 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0814 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.2656 -DE/DX = 0.0 ! ! A2 A(2,1,8) 128.2278 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.4863 -DE/DX = 0.0 ! ! A4 A(1,3,4) 111.0494 -DE/DX = 0.0 ! ! A5 A(1,3,10) 124.2835 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.4566 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.2407 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.5479 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.197 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.5589 -DE/DX = 0.0 ! ! A11 A(4,6,8) 107.7337 -DE/DX = 0.0 ! ! A12 A(4,6,23) 96.1419 -DE/DX = 0.0 ! ! A13 A(7,6,8) 125.5883 -DE/DX = 0.0 ! ! A14 A(7,6,23) 101.2549 -DE/DX = 0.0 ! ! A15 A(8,6,23) 100.5777 -DE/DX = 0.0 ! ! A16 A(1,8,6) 107.9277 -DE/DX = 0.0 ! ! A17 A(1,8,9) 118.6336 -DE/DX = 0.0 ! ! A18 A(1,8,26) 95.9119 -DE/DX = 0.0 ! ! A19 A(6,8,9) 125.6662 -DE/DX = 0.0 ! ! A20 A(6,8,26) 100.054 -DE/DX = 0.0 ! ! A21 A(9,8,26) 101.3558 -DE/DX = 0.0 ! ! A22 A(3,10,11) 119.6972 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.5285 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.7733 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.3126 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.6983 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.9872 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.3898 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.4839 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1252 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.8045 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.1054 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.0901 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3202 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1451 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.5336 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.3939 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.7538 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.8513 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.4638 -DE/DX = 0.0 ! ! A41 A(22,21,27) 128.0361 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.8047 -DE/DX = 0.0 ! ! A43 A(6,23,21) 97.7551 -DE/DX = 0.0 ! ! A44 A(6,23,24) 106.2742 -DE/DX = 0.0 ! ! A45 A(6,23,25) 92.0044 -DE/DX = 0.0 ! ! A46 A(21,23,24) 128.6897 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.3062 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.23 -DE/DX = 0.0 ! ! A49 A(23,25,26) 103.3977 -DE/DX = 0.0 ! ! A50 A(8,26,25) 92.0394 -DE/DX = 0.0 ! ! A51 A(8,26,27) 97.0368 -DE/DX = 0.0 ! ! A52 A(8,26,29) 106.4631 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.3404 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.2567 -DE/DX = 0.0 ! ! A55 A(27,26,29) 128.8991 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.865 -DE/DX = 0.0 ! ! A57 A(21,27,28) 128.0244 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.4446 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 176.3442 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -8.7334 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -5.1837 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 169.7387 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -178.2048 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -27.1784 -DE/DX = 0.0 ! ! D7 D(2,1,8,26) 79.2055 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 3.3832 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 154.4096 -DE/DX = 0.0 ! ! D10 D(3,1,8,26) -99.2065 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -176.3885 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 4.9005 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 8.6997 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -170.0113 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 50.614 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -129.0189 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -135.1352 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 45.2319 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -153.031 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -2.6087 -DE/DX = 0.0 ! ! D21 D(3,4,6,23) 100.5855 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 28.3086 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 178.7309 -DE/DX = 0.0 ! ! D24 D(5,4,6,23) -78.0749 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.4737 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -148.918 -DE/DX = 0.0 ! ! D27 D(4,6,8,26) 99.1575 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 147.3097 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) -1.1346 -DE/DX = 0.0 ! ! D30 D(7,6,8,26) -113.0591 -DE/DX = 0.0 ! ! D31 D(23,6,8,1) -100.4935 -DE/DX = 0.0 ! ! D32 D(23,6,8,9) 111.0621 -DE/DX = 0.0 ! ! D33 D(23,6,8,26) -0.8624 -DE/DX = 0.0 ! ! D34 D(4,6,23,21) 179.1525 -DE/DX = 0.0 ! ! D35 D(4,6,23,24) 44.9686 -DE/DX = 0.0 ! ! D36 D(4,6,23,25) -72.0664 -DE/DX = 0.0 ! ! D37 D(7,6,23,21) 58.3776 -DE/DX = 0.0 ! ! D38 D(7,6,23,24) -75.8062 -DE/DX = 0.0 ! ! D39 D(7,6,23,25) 167.1588 -DE/DX = 0.0 ! ! D40 D(8,6,23,21) -71.4729 -DE/DX = 0.0 ! ! D41 D(8,6,23,24) 154.3432 -DE/DX = 0.0 ! ! D42 D(8,6,23,25) 37.3082 -DE/DX = 0.0 ! ! D43 D(1,8,26,25) 73.8757 -DE/DX = 0.0 ! ! D44 D(1,8,26,27) -177.3618 -DE/DX = 0.0 ! ! D45 D(1,8,26,29) -43.2356 -DE/DX = 0.0 ! ! D46 D(6,8,26,25) -35.5539 -DE/DX = 0.0 ! ! D47 D(6,8,26,27) 73.2086 -DE/DX = 0.0 ! ! D48 D(6,8,26,29) -152.6652 -DE/DX = 0.0 ! ! D49 D(9,8,26,25) -165.3149 -DE/DX = 0.0 ! ! D50 D(9,8,26,27) -56.5524 -DE/DX = 0.0 ! ! D51 D(9,8,26,29) 77.5738 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.2869 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) 0.2157 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.3414 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) 179.844 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) 179.9853 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -0.3598 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) 0.3564 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) -179.9887 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7058 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6746 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) 179.7982 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.1786 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.3713 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.5993 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.9885 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) 0.0179 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.3373 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) 179.9608 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.6922 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) -0.0687 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.6962 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) 179.6528 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.678 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.027 -DE/DX = 0.0 ! ! D76 D(22,21,23,6) -94.0282 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 24.0973 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 171.2547 -DE/DX = 0.0 ! ! D79 D(27,21,23,6) 77.0347 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -164.8397 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.6824 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 170.8695 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.0814 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) 0.114 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -170.837 -DE/DX = 0.0 ! ! D86 D(6,23,25,26) -70.8276 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 28.0195 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) -179.8821 -DE/DX = 0.0 ! ! D89 D(23,25,26,8) 70.1551 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -27.9476 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) 179.4451 -DE/DX = 0.0 ! ! D92 D(8,26,27,21) -77.0055 -DE/DX = 0.0 ! ! D93 D(8,26,27,28) 94.2469 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.508 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -171.2396 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 165.1868 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -23.5608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145755D+01 0.370472D+01 0.123576D+02 x -0.127152D+01 -0.323188D+01 -0.107804D+02 y 0.540702D+00 0.137433D+01 0.458427D+01 z -0.464037D+00 -0.117946D+01 -0.393427D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.179037D+03 0.265305D+02 0.295192D+02 aniso 0.880394D+02 0.130461D+02 0.145157D+02 xx 0.218111D+03 0.323207D+02 0.359616D+02 yx -0.162812D+02 -0.241263D+01 -0.268441D+01 yy 0.143480D+03 0.212616D+02 0.236567D+02 zx 0.223991D+02 0.331920D+01 0.369311D+01 zy -0.203751D+02 -0.301928D+01 -0.335940D+01 zz 0.175519D+03 0.260092D+02 0.289392D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.05506134 0.13856617 0.03622617 8 -2.04218886 -0.75192512 -0.69806123 7 2.19971839 0.23198639 -1.37201171 6 4.10539254 1.52019637 -0.03901343 8 6.20551270 1.98528340 -0.84688874 6 3.04670998 2.11107536 2.50335874 1 3.77347206 3.73576768 3.51239505 6 0.52669672 1.25898279 2.55014303 1 -0.99741136 2.10124929 3.62419325 6 2.56205880 -0.99822743 -3.72223190 6 0.79373604 -0.67411561 -5.65362531 6 1.15060045 -1.91429397 -7.95071406 6 3.26752681 -3.44220517 -8.32751755 6 5.03080553 -3.74205083 -6.38724076 6 4.67999431 -2.53431741 -4.07386441 1 6.03324646 -2.76415019 -2.55269505 1 6.68001412 -4.92860487 -6.66848579 1 3.54295888 -4.39368859 -10.12330910 1 -0.22586944 -1.67404245 -9.45212397 1 -0.83993830 0.52138014 -5.34342881 6 3.89588707 -0.30006810 6.85428690 1 4.84836271 0.82270730 8.27138146 6 4.83517857 -0.82873084 4.39602149 1 6.77423229 -0.83676276 3.74158289 8 3.28863884 -2.59862320 3.29542893 6 0.99529975 -2.18259353 4.43212658 6 1.43652593 -1.16462629 6.87588987 1 0.01416281 -0.87838124 8.31503772 1 -0.52465544 -3.39953919 3.80249992 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.145755D+01 0.370472D+01 0.123576D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.145755D+01 0.370472D+01 0.123576D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.179037D+03 0.265305D+02 0.295192D+02 aniso 0.880394D+02 0.130461D+02 0.145157D+02 xx 0.170026D+03 0.251953D+02 0.280336D+02 yx -0.301085D+01 -0.446162D+00 -0.496423D+00 yy 0.135768D+03 0.201187D+02 0.223851D+02 zx 0.452565D+01 0.670632D+00 0.746179D+00 zy 0.145207D+02 0.215175D+01 0.239415D+01 zz 0.231316D+03 0.342775D+02 0.381389D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-21\Freq\RMP2-FC\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\ 13-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC )/6-311+G(2d,p) Freq\\C14H11O3N exo transition state (MP2)\\0,1\C,-0.0 470404913,-0.0657128395,-0.0078863305\O,-0.0369358856,-0.0459416375,1. 2079630016\N,1.0953378138,-0.0935465277,-0.829864984\C,0.7389616133,-0 .1948616262,-2.1870542018\O,1.5213128765,-0.301077224,-3.1117421433\C, 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PATIENCE IS THE ABILITY TO IDLE YOUR MOTOR WHEN YOU FEEL LIKE STRIPPING YOUR GEARS. Job cpu time: 25 days 18 hours 47 minutes 20.4 seconds. Elapsed time: 1 days 16 hours 26 minutes 58.0 seconds. File lengths (MBytes): RWF= 430220 Int= 0 D2E= 0 Chk= 37 Scr= 1 Normal termination of Gaussian 16 at Sat Apr 13 04:40:11 2024. -----Kestrel cluster job statistics----- Time info: real 2772m12.536s user 42059m49.446s sys 464m7.660s Disk space usage: 68K /scratch/306971.kestrel.chem.wisc.edu