Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122265/Gau-1318753.inp" -scrdir="/scratch/webmo-1704971/122265/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1318754. 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 9-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- C10H9O2N N-Phenylsuccinimide C2 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 9 A9 4 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 7 A11 8 D10 0 H 5 B13 6 A12 7 D11 0 C 3 B14 4 A13 5 D12 0 C 1 B15 2 A14 3 D13 0 H 16 B16 1 A15 2 D14 0 H 16 B17 1 A16 2 D15 0 O 15 B18 16 A17 1 D16 0 O 2 B19 3 A18 4 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.52007 B2 1.4054 B3 1.43148 B4 1.39199 B5 1.38942 B6 1.39086 B7 1.39086 B8 1.39199 B9 1.08109 B10 1.08318 B11 1.08329 B12 1.08318 B13 1.08109 B14 1.4054 B15 1.52955 B16 1.09088 B17 1.09082 B18 1.20419 B19 1.20419 B20 1.09082 B21 1.09088 A1 108.15819 A2 123.62766 A3 119.76397 A4 119.55099 A5 120.3209 A6 119.78295 A7 120.47206 A8 119.97495 A9 119.49029 A10 120.10852 A11 120.18878 A12 120.46915 A13 123.62766 A14 105.46878 A15 113.6547 A16 113.64386 A17 126.6916 A18 125.1502 A19 108.47981 A20 108.3314 D1 179.87754 D2 -130.10396 D3 -179.83737 D4 -0.32668 D5 0.1646 D6 0.16263 D7 179.36002 D8 179.73734 D9 -179.8354 D10 -179.89987 D11 -179.52003 D12 49.89604 D13 0.31035 D14 118.15185 D15 -119.06652 D16 -179.7137 D17 -0.09888 D18 122.39927 D19 -121.712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 estimate D2E/DX2 ! ! R2 R(1,16) 1.5296 estimate D2E/DX2 ! ! R3 R(1,21) 1.0908 estimate D2E/DX2 ! ! R4 R(1,22) 1.0909 estimate D2E/DX2 ! ! R5 R(2,3) 1.4054 estimate D2E/DX2 ! ! R6 R(2,20) 1.2042 estimate D2E/DX2 ! ! R7 R(3,4) 1.4315 estimate D2E/DX2 ! ! R8 R(3,15) 1.4054 estimate D2E/DX2 ! ! R9 R(4,5) 1.392 estimate D2E/DX2 ! ! R10 R(4,9) 1.392 estimate D2E/DX2 ! ! R11 R(5,6) 1.3894 estimate D2E/DX2 ! ! R12 R(5,14) 1.0811 estimate D2E/DX2 ! ! R13 R(6,7) 1.3909 estimate D2E/DX2 ! ! R14 R(6,13) 1.0832 estimate D2E/DX2 ! ! R15 R(7,8) 1.3909 estimate D2E/DX2 ! ! R16 R(7,12) 1.0833 estimate D2E/DX2 ! ! R17 R(8,9) 1.3894 estimate D2E/DX2 ! ! R18 R(8,11) 1.0832 estimate D2E/DX2 ! ! R19 R(9,10) 1.0811 estimate D2E/DX2 ! ! R20 R(15,16) 1.5201 estimate D2E/DX2 ! ! R21 R(15,19) 1.2042 estimate D2E/DX2 ! ! R22 R(16,17) 1.0909 estimate D2E/DX2 ! ! R23 R(16,18) 1.0908 estimate D2E/DX2 ! ! A1 A(2,1,16) 105.4688 estimate D2E/DX2 ! ! A2 A(2,1,21) 108.4798 estimate D2E/DX2 ! ! A3 A(2,1,22) 108.3314 estimate D2E/DX2 ! ! A4 A(16,1,21) 113.6439 estimate D2E/DX2 ! ! A5 A(16,1,22) 113.6547 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.0619 estimate D2E/DX2 ! ! A7 A(1,2,3) 108.1582 estimate D2E/DX2 ! ! A8 A(1,2,20) 126.6916 estimate D2E/DX2 ! ! A9 A(3,2,20) 125.1502 estimate D2E/DX2 ! ! A10 A(2,3,4) 123.6277 estimate D2E/DX2 ! ! A11 A(2,3,15) 112.7447 estimate D2E/DX2 ! ! A12 A(4,3,15) 123.6277 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.764 estimate D2E/DX2 ! ! A14 A(3,4,9) 119.764 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.4721 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.551 estimate D2E/DX2 ! ! A17 A(4,5,14) 119.9749 estimate D2E/DX2 ! ! A18 A(6,5,14) 120.4692 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.3209 estimate D2E/DX2 ! ! A20 A(5,6,13) 119.4903 estimate D2E/DX2 ! ! A21 A(7,6,13) 120.1888 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.783 estimate D2E/DX2 ! ! A23 A(6,7,12) 120.1085 estimate D2E/DX2 ! ! A24 A(8,7,12) 120.1085 estimate D2E/DX2 ! ! A25 A(7,8,9) 120.3209 estimate D2E/DX2 ! ! A26 A(7,8,11) 120.1888 estimate D2E/DX2 ! ! A27 A(9,8,11) 119.4903 estimate D2E/DX2 ! ! A28 A(4,9,8) 119.551 estimate D2E/DX2 ! ! A29 A(4,9,10) 119.9749 estimate D2E/DX2 ! ! A30 A(8,9,10) 120.4692 estimate D2E/DX2 ! ! A31 A(3,15,16) 108.1582 estimate D2E/DX2 ! ! A32 A(3,15,19) 125.1502 estimate D2E/DX2 ! ! A33 A(16,15,19) 126.6916 estimate D2E/DX2 ! ! A34 A(1,16,15) 105.4688 estimate D2E/DX2 ! ! A35 A(1,16,17) 113.6547 estimate D2E/DX2 ! ! A36 A(1,16,18) 113.6439 estimate D2E/DX2 ! ! A37 A(15,16,17) 108.3314 estimate D2E/DX2 ! ! A38 A(15,16,18) 108.4798 estimate D2E/DX2 ! ! A39 A(17,16,18) 107.0619 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 0.3103 estimate D2E/DX2 ! ! D2 D(16,1,2,20) -179.7137 estimate D2E/DX2 ! ! D3 D(21,1,2,3) 122.3993 estimate D2E/DX2 ! ! D4 D(21,1,2,20) -57.6248 estimate D2E/DX2 ! ! D5 D(22,1,2,3) -121.712 estimate D2E/DX2 ! ! D6 D(22,1,2,20) 58.264 estimate D2E/DX2 ! ! D7 D(2,1,16,15) -0.3695 estimate D2E/DX2 ! ! D8 D(2,1,16,17) 118.1518 estimate D2E/DX2 ! ! D9 D(2,1,16,18) -119.0665 estimate D2E/DX2 ! ! D10 D(21,1,16,15) -119.0665 estimate D2E/DX2 ! ! D11 D(21,1,16,17) -0.5452 estimate D2E/DX2 ! ! D12 D(21,1,16,18) 122.2365 estimate D2E/DX2 ! ! D13 D(22,1,16,15) 118.1518 estimate D2E/DX2 ! ! D14 D(22,1,16,17) -123.3268 estimate D2E/DX2 ! ! D15 D(22,1,16,18) -0.5452 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 179.8775 estimate D2E/DX2 ! ! D17 D(1,2,3,15) -0.1225 estimate D2E/DX2 ! ! D18 D(20,2,3,4) -0.0989 estimate D2E/DX2 ! ! D19 D(20,2,3,15) 179.9011 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -130.104 estimate D2E/DX2 ! ! D21 D(2,3,4,9) 49.896 estimate D2E/DX2 ! ! D22 D(15,3,4,5) 49.896 estimate D2E/DX2 ! ! D23 D(15,3,4,9) -130.104 estimate D2E/DX2 ! ! D24 D(2,3,15,16) -0.1225 estimate D2E/DX2 ! ! D25 D(2,3,15,19) 179.9011 estimate D2E/DX2 ! ! D26 D(4,3,15,16) 179.8775 estimate D2E/DX2 ! ! D27 D(4,3,15,19) -0.0989 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -179.8374 estimate D2E/DX2 ! ! D29 D(3,4,5,14) -0.64 estimate D2E/DX2 ! ! D30 D(9,4,5,6) 0.1626 estimate D2E/DX2 ! ! D31 D(9,4,5,14) 179.36 estimate D2E/DX2 ! ! D32 D(3,4,9,8) -179.8374 estimate D2E/DX2 ! ! D33 D(3,4,9,10) -0.64 estimate D2E/DX2 ! ! D34 D(5,4,9,8) 0.1626 estimate D2E/DX2 ! ! D35 D(5,4,9,10) 179.36 estimate D2E/DX2 ! ! D36 D(4,5,6,7) -0.3267 estimate D2E/DX2 ! ! D37 D(4,5,6,13) 179.7373 estimate D2E/DX2 ! ! D38 D(14,5,6,7) -179.52 estimate D2E/DX2 ! ! D39 D(14,5,6,13) 0.544 estimate D2E/DX2 ! ! D40 D(5,6,7,8) 0.1646 estimate D2E/DX2 ! ! D41 D(5,6,7,12) -179.8354 estimate D2E/DX2 ! ! D42 D(13,6,7,8) -179.8999 estimate D2E/DX2 ! ! D43 D(13,6,7,12) 0.1001 estimate D2E/DX2 ! ! D44 D(6,7,8,9) 0.1646 estimate D2E/DX2 ! ! D45 D(6,7,8,11) -179.8999 estimate D2E/DX2 ! ! D46 D(12,7,8,9) -179.8354 estimate D2E/DX2 ! ! D47 D(12,7,8,11) 0.1001 estimate D2E/DX2 ! ! D48 D(7,8,9,4) -0.3267 estimate D2E/DX2 ! ! D49 D(7,8,9,10) -179.52 estimate D2E/DX2 ! ! D50 D(11,8,9,4) 179.7373 estimate D2E/DX2 ! ! D51 D(11,8,9,10) 0.544 estimate D2E/DX2 ! ! D52 D(3,15,16,1) 0.3103 estimate D2E/DX2 ! ! D53 D(3,15,16,17) -121.712 estimate D2E/DX2 ! ! D54 D(3,15,16,18) 122.3993 estimate D2E/DX2 ! ! D55 D(19,15,16,1) -179.7137 estimate D2E/DX2 ! ! D56 D(19,15,16,17) 58.264 estimate D2E/DX2 ! ! D57 D(19,15,16,18) -57.6248 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 129 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.520070 3 7 0 1.335407 0.000000 1.958050 4 6 0 1.717219 0.002548 3.337669 5 6 0 2.652344 0.927098 3.794164 6 6 0 3.022253 0.923413 5.133430 7 6 0 2.458219 0.007492 6.015156 8 6 0 1.521991 -0.910913 5.552018 9 6 0 1.150722 -0.919543 4.213151 10 1 0 0.417528 -1.627257 3.852136 11 1 0 1.077366 -1.626089 6.233281 12 1 0 2.747160 0.009420 7.059198 13 1 0 3.753189 1.640500 5.486710 14 1 0 3.094936 1.632873 3.105138 15 6 0 2.255630 -0.002770 0.895826 16 6 0 1.474124 -0.007985 -0.407952 17 1 0 1.765438 -0.890588 -0.979053 18 1 0 1.770999 0.863824 -0.992509 19 8 0 3.453754 -0.001624 1.016523 20 8 0 -0.965594 0.000405 2.239582 21 1 0 -0.554341 -0.873526 -0.345758 22 1 0 -0.544319 0.880915 -0.343094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520070 0.000000 3 N 2.370079 1.405396 0.000000 4 C 3.753516 2.500503 1.431480 0.000000 5 C 4.721242 3.614684 2.442365 1.391991 0.000000 6 C 6.028168 4.800320 3.712301 2.403303 1.389417 7 C 6.498076 5.123348 4.209616 2.778136 2.411672 8 C 5.828475 4.404863 3.712301 2.403303 2.783169 9 C 4.463223 3.069594 2.442365 1.391991 2.416713 10 H 4.202529 2.874165 2.660456 2.147123 3.394480 11 H 6.531361 5.100906 4.581304 3.383258 3.866343 12 H 7.574910 6.182953 5.292905 3.861425 3.392870 13 H 6.847018 5.701921 4.581304 3.383258 2.141381 14 H 4.678332 3.841529 2.660456 2.147123 1.081094 15 C 2.427010 2.340418 1.405396 2.500503 3.069594 16 C 1.529553 2.427010 2.370079 3.753516 4.463223 17 H 2.206460 3.186775 3.099137 4.408413 5.184032 18 H 2.206287 3.193068 3.105113 4.415329 4.867547 19 O 3.600241 3.490269 2.318161 2.898843 3.036457 20 O 2.438873 1.204189 2.318161 2.898843 4.045363 21 H 1.090821 2.133461 3.105113 4.415329 5.537512 22 H 1.090875 2.131590 3.099137 4.408413 5.228546 6 7 8 9 10 6 C 0.000000 7 C 1.390858 0.000000 8 C 2.406398 1.390858 0.000000 9 C 2.783169 2.411672 1.389417 0.000000 10 H 3.864224 3.393446 2.150020 1.081094 0.000000 11 H 3.390018 2.150098 1.083184 2.141381 2.470878 12 H 2.149336 1.083289 2.149336 3.392870 4.288490 13 H 1.083184 2.150098 3.390018 3.866343 4.947394 14 H 2.150020 3.393446 3.864224 3.394480 4.284270 15 C 4.404863 5.123348 4.800320 3.614684 3.841529 16 C 5.828475 6.498076 6.028168 4.721242 4.678332 17 H 6.498663 7.085580 6.535638 5.228546 5.069509 18 H 6.252704 7.093161 6.785464 5.537512 5.613194 19 O 4.241558 5.096813 5.012906 4.045363 4.461171 20 O 5.012906 5.096813 4.241558 3.036457 2.676312 21 H 6.785464 7.093161 6.252704 4.867547 4.374352 22 H 6.535638 7.085580 6.498663 5.184032 4.981569 11 12 13 14 15 11 H 0.000000 12 H 2.478959 0.000000 13 H 4.288124 2.478959 0.000000 14 H 4.947394 4.288490 2.470878 0.000000 15 C 5.701921 6.182953 5.100906 2.874165 0.000000 16 C 6.847018 7.574910 6.531361 4.202529 1.520070 17 H 7.282318 8.147838 7.222440 4.981569 2.131590 18 H 7.674166 8.155543 6.820013 4.374352 2.133461 19 O 5.958244 6.083858 4.771667 2.676312 1.204189 20 O 4.771667 6.083858 5.958244 4.461171 3.490269 21 H 6.820013 8.155543 7.674166 5.613194 3.193068 22 H 7.222440 8.147838 7.282318 5.069509 3.186775 16 17 18 19 20 16 C 0.000000 17 H 1.090875 0.000000 18 H 1.090821 1.754472 0.000000 19 O 2.438873 2.760976 2.759868 0.000000 20 O 3.600241 4.314165 4.322134 4.585468 0.000000 21 H 2.206287 2.404731 2.973866 4.322134 2.759868 22 H 2.206460 2.979538 2.404731 4.314165 2.760976 21 22 21 H 0.000000 22 H 1.754472 0.000000 Stoichiometry C10H9NO2 Framework group C2[C2(HCCN),X(C8H8O2)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585543 0.491957 2.953956 2 6 0 -0.892913 0.756370 1.488957 3 7 0 0.000000 -0.000000 0.710657 4 6 0 -0.000000 0.000000 -0.720823 5 6 0 -0.003446 -1.208352 -1.411846 6 6 0 -0.000000 -1.203199 -2.801249 7 6 0 -0.000000 0.000000 -3.498959 8 6 0 0.000000 1.203199 -2.801249 9 6 0 0.003446 1.208352 -1.411846 10 1 0 -0.004352 2.142131 -0.867089 11 1 0 -0.001636 2.144061 -3.337965 12 1 0 -0.000000 0.000000 -4.582248 13 1 0 0.001636 -2.144061 -3.337965 14 1 0 0.004352 -2.142131 -0.867089 15 6 0 0.892913 -0.756370 1.488957 16 6 0 0.585543 -0.491957 2.953956 17 1 0 1.486400 -0.100136 3.428236 18 1 0 0.357653 -1.443279 3.436599 19 8 0 1.748342 -1.483216 1.053060 20 8 0 -1.748342 1.483216 1.053060 21 1 0 -0.357653 1.443279 3.436599 22 1 0 -1.486400 0.100136 3.428236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6182793 0.6068812 0.4795869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted cartesian basis functions of B symmetry. There are 208 symmetry adapted basis functions of A symmetry. There are 197 symmetry adapted basis functions of B symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9399432030 Hartrees. NAtoms= 22 NActive= 22 NUniq= 13 SFac= 2.86D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.52D-06 NBF= 208 197 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 208 197 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) Virtual (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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(RB3LYP) = -591.893612678 A.U. after 14 cycles NFock= 14 Conv=0.50D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12366 -19.12365 -14.38483 -10.30284 -10.30283 Alpha occ. eigenvalues -- -10.22910 -10.20650 -10.20626 -10.18616 -10.18614 Alpha occ. eigenvalues -- -10.18381 -10.18364 -10.18269 -1.08613 -1.06739 Alpha occ. eigenvalues -- -0.97691 -0.87476 -0.82766 -0.76303 -0.75512 Alpha occ. eigenvalues -- -0.70929 -0.64854 -0.64391 -0.61317 -0.57489 Alpha occ. eigenvalues -- -0.52068 -0.51767 -0.49792 -0.48086 -0.46879 Alpha occ. eigenvalues -- -0.46747 -0.44570 -0.43888 -0.43582 -0.43101 Alpha occ. eigenvalues -- -0.42402 -0.42342 -0.38273 -0.37691 -0.36467 Alpha occ. eigenvalues -- -0.36319 -0.31328 -0.30202 -0.27585 -0.26610 Alpha occ. eigenvalues -- -0.25690 Alpha virt. eigenvalues -- -0.03554 -0.03490 -0.02360 -0.00613 0.00552 Alpha virt. eigenvalues -- 0.00776 0.02044 0.02550 0.02746 0.03521 Alpha virt. eigenvalues -- 0.04301 0.05362 0.05667 0.05753 0.06617 Alpha virt. eigenvalues -- 0.07211 0.08199 0.08396 0.09115 0.09646 Alpha virt. eigenvalues -- 0.10704 0.10918 0.11936 0.12465 0.12605 Alpha virt. eigenvalues -- 0.13030 0.13468 0.14124 0.14901 0.15655 Alpha virt. eigenvalues -- 0.15811 0.15847 0.16180 0.16985 0.17635 Alpha virt. eigenvalues -- 0.17667 0.18358 0.18549 0.18934 0.19997 Alpha virt. eigenvalues -- 0.20463 0.20569 0.21227 0.21384 0.22253 Alpha virt. eigenvalues -- 0.22493 0.23008 0.23182 0.23836 0.23870 Alpha virt. eigenvalues -- 0.24797 0.24915 0.25025 0.25444 0.25461 Alpha virt. eigenvalues -- 0.25997 0.27065 0.27970 0.28300 0.28413 Alpha virt. eigenvalues -- 0.30552 0.30802 0.31361 0.31556 0.31837 Alpha virt. eigenvalues -- 0.33327 0.33581 0.34150 0.34798 0.34940 Alpha virt. eigenvalues -- 0.35925 0.37096 0.37523 0.37868 0.39442 Alpha virt. eigenvalues -- 0.42243 0.43876 0.44313 0.44593 0.47908 Alpha virt. eigenvalues -- 0.48694 0.48736 0.50426 0.50770 0.51519 Alpha virt. eigenvalues -- 0.52068 0.52236 0.53659 0.54059 0.54972 Alpha virt. eigenvalues -- 0.55105 0.56339 0.56646 0.57840 0.58667 Alpha virt. eigenvalues -- 0.60699 0.61129 0.61162 0.62606 0.62675 Alpha virt. eigenvalues -- 0.63062 0.64125 0.64616 0.65294 0.65353 Alpha virt. eigenvalues -- 0.66609 0.68010 0.68772 0.69101 0.69578 Alpha virt. eigenvalues -- 0.70925 0.71530 0.72790 0.74480 0.74699 Alpha virt. eigenvalues -- 0.75696 0.76886 0.77908 0.78702 0.79010 Alpha virt. eigenvalues -- 0.80242 0.80330 0.80864 0.82817 0.82852 Alpha virt. eigenvalues -- 0.84195 0.84946 0.85093 0.85863 0.86350 Alpha virt. eigenvalues -- 0.88105 0.89439 0.89558 0.92693 0.94155 Alpha virt. eigenvalues -- 0.97185 0.99600 1.00654 1.01878 1.03510 Alpha virt. eigenvalues -- 1.06858 1.07076 1.07588 1.09562 1.09907 Alpha virt. eigenvalues -- 1.10726 1.13046 1.13818 1.15100 1.15761 Alpha virt. eigenvalues -- 1.16608 1.17800 1.18950 1.19428 1.19821 Alpha virt. eigenvalues -- 1.21501 1.23985 1.24101 1.25312 1.25705 Alpha virt. eigenvalues -- 1.26273 1.29472 1.29605 1.30149 1.31125 Alpha virt. eigenvalues -- 1.32118 1.33356 1.33915 1.34309 1.34814 Alpha virt. eigenvalues -- 1.38170 1.38296 1.41599 1.44567 1.44799 Alpha virt. eigenvalues -- 1.48319 1.48634 1.49092 1.51002 1.52625 Alpha virt. eigenvalues -- 1.54748 1.56645 1.56845 1.58485 1.61682 Alpha virt. eigenvalues -- 1.62455 1.63366 1.66785 1.67390 1.71176 Alpha virt. eigenvalues -- 1.72020 1.74588 1.76633 1.76662 1.77771 Alpha virt. eigenvalues -- 1.78161 1.84446 1.85897 1.86513 1.86524 Alpha virt. eigenvalues -- 1.89701 1.92721 1.93031 1.94757 2.00657 Alpha virt. eigenvalues -- 2.01913 2.05039 2.06785 2.09284 2.12539 Alpha virt. eigenvalues -- 2.16545 2.20000 2.23189 2.24392 2.26061 Alpha virt. eigenvalues -- 2.28562 2.31420 2.33521 2.34099 2.37080 Alpha virt. eigenvalues -- 2.39057 2.49089 2.52625 2.54427 2.58010 Alpha virt. eigenvalues -- 2.61017 2.61173 2.62024 2.65962 2.66561 Alpha virt. eigenvalues -- 2.67077 2.67482 2.67710 2.74019 2.74470 Alpha virt. eigenvalues -- 2.77222 2.77739 2.81671 2.82870 2.84077 Alpha virt. eigenvalues -- 2.84300 2.84821 2.88438 2.90115 2.90768 Alpha virt. eigenvalues -- 2.92059 2.92760 2.97358 2.98177 3.05115 Alpha virt. eigenvalues -- 3.09143 3.10147 3.11651 3.11809 3.16590 Alpha virt. eigenvalues -- 3.16810 3.20519 3.21374 3.21995 3.27090 Alpha virt. eigenvalues -- 3.27753 3.29316 3.29899 3.29998 3.30432 Alpha virt. eigenvalues -- 3.31287 3.32716 3.35996 3.36009 3.39481 Alpha virt. eigenvalues -- 3.40012 3.41391 3.42518 3.45116 3.45443 Alpha virt. eigenvalues -- 3.46712 3.50562 3.51692 3.52628 3.55423 Alpha virt. eigenvalues -- 3.55628 3.56206 3.56988 3.57715 3.58622 Alpha virt. eigenvalues -- 3.60388 3.61598 3.63042 3.63926 3.65815 Alpha virt. eigenvalues -- 3.67197 3.67222 3.69351 3.73429 3.74999 Alpha virt. eigenvalues -- 3.75368 3.76825 3.78225 3.78363 3.79429 Alpha virt. eigenvalues -- 3.84848 3.86425 3.89088 3.89852 3.94868 Alpha virt. eigenvalues -- 3.95277 3.96104 3.97680 3.99984 4.12760 Alpha virt. eigenvalues -- 4.13787 4.16217 4.23585 4.28442 4.32772 Alpha virt. eigenvalues -- 4.39465 4.40835 4.54073 4.59780 4.61114 Alpha virt. eigenvalues -- 4.79292 4.82447 5.06371 5.06468 5.08446 Alpha virt. eigenvalues -- 5.08868 5.11891 5.21043 5.23208 5.29488 Alpha virt. eigenvalues -- 5.36506 5.42115 5.62647 5.83602 6.05941 Alpha virt. eigenvalues -- 6.21631 6.82436 6.84638 6.86130 6.86553 Alpha virt. eigenvalues -- 7.05950 7.08039 7.24081 7.24609 7.28027 Alpha virt. eigenvalues -- 7.29666 23.68111 23.90231 23.98097 23.99909 Alpha virt. eigenvalues -- 24.01658 24.07882 24.11472 24.13363 24.14363 Alpha virt. eigenvalues -- 24.20244 35.64535 50.02001 50.07772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.419042 -0.647030 -0.091487 -0.054048 0.002594 0.003841 2 C -0.647030 5.690544 0.359207 -0.126415 -0.074319 -0.019458 3 N -0.091487 0.359207 6.504566 0.114122 -0.010120 -0.113705 4 C -0.054048 -0.126415 0.114122 11.159218 -2.232019 0.652845 5 C 0.002594 -0.074319 -0.010120 -2.232019 11.345955 -0.117085 6 C 0.003841 -0.019458 -0.113705 0.652845 -0.117085 6.202400 7 C 0.002864 0.003900 0.022020 -1.375195 0.748339 -0.061531 8 C -0.012787 -0.014522 -0.113705 0.652845 -1.231374 0.614500 9 C -0.012648 0.077369 -0.010120 -2.232019 -3.078082 -1.231374 10 H -0.000880 0.013181 0.010436 -0.149716 0.011229 -0.010930 11 H -0.000019 0.000524 -0.000184 0.025587 -0.003623 0.022639 12 H -0.000008 0.000070 0.000576 -0.001665 0.027813 -0.071774 13 H -0.000003 0.000111 -0.000184 0.025587 -0.061384 0.421550 14 H 0.001659 0.002613 0.010436 -0.149716 0.495096 -0.052090 15 C 0.604041 -0.475798 0.359207 -0.126415 0.077369 -0.014522 16 C -0.719202 0.604041 -0.091487 -0.054048 -0.012648 -0.012787 17 H -0.058328 0.010894 0.003248 -0.005560 0.002998 -0.000223 18 H -0.056107 0.020555 -0.000359 0.006948 -0.005645 0.000399 19 O -0.025908 0.024850 0.005731 -0.096348 0.020995 -0.010117 20 O 0.027311 0.352646 0.005731 -0.096348 0.014582 0.004045 21 H 0.449824 -0.065907 -0.000359 0.006948 -0.001018 -0.000084 22 H 0.476146 -0.079226 0.003248 -0.005560 -0.000949 0.000335 7 8 9 10 11 12 1 C 0.002864 -0.012787 -0.012648 -0.000880 -0.000019 -0.000008 2 C 0.003900 -0.014522 0.077369 0.013181 0.000524 0.000070 3 N 0.022020 -0.113705 -0.010120 0.010436 -0.000184 0.000576 4 C -1.375195 0.652845 -2.232019 -0.149716 0.025587 -0.001665 5 C 0.748339 -1.231374 -3.078082 0.011229 -0.003623 0.027813 6 C -0.061531 0.614500 -1.231374 -0.010930 0.022639 -0.071774 7 C 5.665473 -0.061531 0.748339 0.033901 -0.068519 0.425783 8 C -0.061531 6.202400 -0.117085 -0.052090 0.421550 -0.071774 9 C 0.748339 -0.117085 11.345955 0.495096 -0.061384 0.027813 10 H 0.033901 -0.052090 0.495096 0.555988 -0.006052 -0.000391 11 H -0.068519 0.421550 -0.061384 -0.006052 0.587346 -0.005628 12 H 0.425783 -0.071774 0.027813 -0.000391 -0.005628 0.588028 13 H -0.068519 0.022639 -0.003623 0.000094 -0.000445 -0.005628 14 H 0.033901 -0.010930 0.011229 -0.000388 0.000094 -0.000391 15 C 0.003900 -0.019458 -0.074319 0.002613 0.000111 0.000070 16 C 0.002864 0.003841 0.002594 0.001659 -0.000003 -0.000008 17 H 0.000039 0.000335 -0.000949 -0.000005 0.000000 0.000000 18 H -0.000123 -0.000084 -0.001018 0.000005 -0.000000 -0.000000 19 O -0.001647 0.004045 0.014582 0.000132 -0.000011 0.000014 20 O -0.001647 -0.010117 0.020995 -0.007247 0.000022 0.000014 21 H -0.000123 0.000399 -0.005645 -0.000047 0.000000 -0.000000 22 H 0.000039 -0.000223 0.002998 0.000025 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000003 0.001659 0.604041 -0.719202 -0.058328 -0.056107 2 C 0.000111 0.002613 -0.475798 0.604041 0.010894 0.020555 3 N -0.000184 0.010436 0.359207 -0.091487 0.003248 -0.000359 4 C 0.025587 -0.149716 -0.126415 -0.054048 -0.005560 0.006948 5 C -0.061384 0.495096 0.077369 -0.012648 0.002998 -0.005645 6 C 0.421550 -0.052090 -0.014522 -0.012787 -0.000223 0.000399 7 C -0.068519 0.033901 0.003900 0.002864 0.000039 -0.000123 8 C 0.022639 -0.010930 -0.019458 0.003841 0.000335 -0.000084 9 C -0.003623 0.011229 -0.074319 0.002594 -0.000949 -0.001018 10 H 0.000094 -0.000388 0.002613 0.001659 -0.000005 0.000005 11 H -0.000445 0.000094 0.000111 -0.000003 0.000000 -0.000000 12 H -0.005628 -0.000391 0.000070 -0.000008 0.000000 -0.000000 13 H 0.587346 -0.006052 0.000524 -0.000019 -0.000000 0.000000 14 H -0.006052 0.555988 0.013181 -0.000880 0.000025 -0.000047 15 C 0.000524 0.013181 5.690544 -0.647030 -0.079226 -0.065907 16 C -0.000019 -0.000880 -0.647030 6.419042 0.476146 0.449824 17 H -0.000000 0.000025 -0.079226 0.476146 0.548281 -0.034101 18 H 0.000000 -0.000047 -0.065907 0.449824 -0.034101 0.553384 19 O 0.000022 -0.007247 0.352646 0.027311 0.000935 0.000219 20 O -0.000011 0.000132 0.024850 -0.025908 0.000058 -0.000038 21 H -0.000000 0.000005 0.020555 -0.056107 -0.010540 0.004381 22 H 0.000000 -0.000005 0.010894 -0.058328 0.004448 -0.010540 19 20 21 22 1 C -0.025908 0.027311 0.449824 0.476146 2 C 0.024850 0.352646 -0.065907 -0.079226 3 N 0.005731 0.005731 -0.000359 0.003248 4 C -0.096348 -0.096348 0.006948 -0.005560 5 C 0.020995 0.014582 -0.001018 -0.000949 6 C -0.010117 0.004045 -0.000084 0.000335 7 C -0.001647 -0.001647 -0.000123 0.000039 8 C 0.004045 -0.010117 0.000399 -0.000223 9 C 0.014582 0.020995 -0.005645 0.002998 10 H 0.000132 -0.007247 -0.000047 0.000025 11 H -0.000011 0.000022 0.000000 -0.000000 12 H 0.000014 0.000014 -0.000000 0.000000 13 H 0.000022 -0.000011 -0.000000 0.000000 14 H -0.007247 0.000132 0.000005 -0.000005 15 C 0.352646 0.024850 0.020555 0.010894 16 C 0.027311 -0.025908 -0.056107 -0.058328 17 H 0.000935 0.000058 -0.010540 0.004448 18 H 0.000219 -0.000038 0.004381 -0.010540 19 O 8.132372 0.000644 -0.000038 0.000058 20 O 0.000644 8.132372 0.000219 0.000935 21 H -0.000038 0.000219 0.553384 -0.034101 22 H 0.000058 0.000935 -0.034101 0.548281 Mulliken charges: 1 1 C -0.308869 2 C 0.342168 3 N 0.033187 4 C 0.060970 5 C 0.081295 6 C -0.206872 7 C -0.052528 8 C -0.206872 9 C 0.081295 10 H 0.103388 11 H 0.087993 12 H 0.087088 13 H 0.087993 14 H 0.103388 15 C 0.342168 16 C -0.308869 17 H 0.141525 18 H 0.138253 19 O -0.443240 20 O -0.443240 21 H 0.138253 22 H 0.141525 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029091 2 C 0.342168 3 N 0.033187 4 C 0.060970 5 C 0.184683 6 C -0.118879 7 C 0.034560 8 C -0.118879 9 C 0.184683 15 C 0.342168 16 C -0.029091 19 O -0.443240 20 O -0.443240 Electronic spatial extent (au): = 2338.0721 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.4241 Tot= 1.4241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2705 YY= -75.2984 ZZ= -57.8159 XY= 9.1865 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8089 YY= -1.8368 ZZ= 15.6457 XY= 9.1865 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 21.6682 XYY= 0.0000 XXY= -0.0000 XXZ= 7.7208 XZZ= -0.0000 YZZ= -0.0000 YYZ= -7.9510 XYZ= 10.2096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.2014 YYYY= -536.2567 ZZZZ= -1992.3312 XXXY= 158.0388 XXXZ= -0.0000 YYYX= 145.5115 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -193.7280 XXZZ= -457.6886 YYZZ= -428.7773 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 50.5470 N-N= 7.549399432030D+02 E-N=-2.890016284693D+03 KE= 5.895542249461D+02 Symmetry A KE= 3.503264758725D+02 Symmetry B KE= 2.392277490736D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000067401 0.000060997 -0.000014223 2 6 0.000077244 -0.000037617 -0.000078971 3 7 -0.000003649 -0.000000024 -0.000013187 4 6 -0.000001743 -0.000000012 -0.000006297 5 6 -0.000000419 0.000020600 0.000009870 6 6 0.000004689 0.000010636 -0.000001930 7 6 0.000004461 0.000000030 0.000016117 8 6 -0.000005004 -0.000010638 0.000000792 9 6 0.000005454 -0.000020566 0.000008321 10 1 -0.000002515 0.000004403 0.000004269 11 1 -0.000000464 0.000005957 -0.000006109 12 1 -0.000000726 -0.000000005 -0.000002625 13 1 -0.000002737 -0.000005978 -0.000005458 14 1 0.000004356 -0.000004391 0.000002383 15 6 -0.000106890 0.000037419 -0.000028150 16 6 -0.000065066 -0.000060981 0.000022663 17 1 0.000005836 0.000008447 0.000001050 18 1 0.000017291 0.000032839 -0.000012561 19 8 0.000093323 -0.000011443 0.000029040 20 8 -0.000065126 0.000011631 0.000072849 21 1 -0.000021257 -0.000032866 -0.000001772 22 1 -0.000004458 -0.000008438 0.000003930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106890 RMS 0.000032308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095752 RMS 0.000015242 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00457 0.00860 0.00961 0.01146 0.01275 Eigenvalues --- 0.01544 0.01916 0.02198 0.02209 0.02210 Eigenvalues --- 0.02212 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03961 0.04006 0.05304 0.05644 0.08505 Eigenvalues --- 0.08666 0.08705 0.10838 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22662 0.23489 0.24788 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28817 0.29343 0.30302 Eigenvalues --- 0.34712 0.34712 0.34718 0.34718 0.35600 Eigenvalues --- 0.35612 0.35612 0.35862 0.35862 0.40777 Eigenvalues --- 0.42372 0.42776 0.42797 0.43739 0.47033 Eigenvalues --- 0.47074 0.47232 0.47420 1.02746 1.02746 RFO step: Lambda=-9.00463865D-08 EMin= 4.56928466D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007864 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.22D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87252 0.00000 0.00000 0.00001 0.00001 2.87253 R2 2.89044 -0.00003 0.00000 -0.00011 -0.00011 2.89032 R3 2.06135 0.00004 0.00000 0.00011 0.00011 2.06146 R4 2.06146 -0.00001 0.00000 -0.00002 -0.00002 2.06144 R5 2.65581 -0.00002 0.00000 -0.00004 -0.00004 2.65578 R6 2.27559 0.00010 0.00000 0.00009 0.00009 2.27568 R7 2.70511 0.00002 0.00000 0.00005 0.00005 2.70515 R8 2.65581 -0.00002 0.00000 -0.00004 -0.00004 2.65578 R9 2.63048 0.00002 0.00000 0.00004 0.00004 2.63052 R10 2.63048 0.00002 0.00000 0.00004 0.00004 2.63052 R11 2.62562 0.00000 0.00000 0.00000 0.00000 2.62562 R12 2.04297 -0.00000 0.00000 -0.00001 -0.00001 2.04296 R13 2.62834 0.00001 0.00000 0.00002 0.00002 2.62836 R14 2.04692 -0.00001 0.00000 -0.00002 -0.00002 2.04690 R15 2.62834 0.00001 0.00000 0.00002 0.00002 2.62836 R16 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R17 2.62562 0.00000 0.00000 0.00000 0.00000 2.62562 R18 2.04692 -0.00001 0.00000 -0.00002 -0.00002 2.04690 R19 2.04297 -0.00000 0.00000 -0.00001 -0.00001 2.04296 R20 2.87252 0.00000 0.00000 0.00001 0.00001 2.87253 R21 2.27559 0.00010 0.00000 0.00009 0.00009 2.27568 R22 2.06146 -0.00001 0.00000 -0.00002 -0.00002 2.06144 R23 2.06135 0.00004 0.00000 0.00011 0.00011 2.06146 A1 1.84078 -0.00000 0.00000 -0.00000 -0.00000 1.84078 A2 1.89333 -0.00001 0.00000 -0.00014 -0.00014 1.89319 A3 1.89074 -0.00000 0.00000 0.00003 0.00003 1.89077 A4 1.98346 0.00000 0.00000 0.00001 0.00001 1.98347 A5 1.98365 0.00001 0.00000 0.00010 0.00010 1.98375 A6 1.86858 -0.00000 0.00000 -0.00001 -0.00001 1.86858 A7 1.88772 0.00000 0.00000 0.00002 0.00002 1.88773 A8 2.21119 0.00002 0.00000 0.00008 0.00008 2.21127 A9 2.18428 -0.00002 0.00000 -0.00010 -0.00010 2.18419 A10 2.15771 0.00000 0.00000 0.00002 0.00002 2.15773 A11 1.96777 -0.00001 0.00000 -0.00003 -0.00003 1.96773 A12 2.15771 0.00000 0.00000 0.00002 0.00002 2.15773 A13 2.09028 0.00000 0.00000 0.00002 0.00002 2.09029 A14 2.09028 0.00000 0.00000 0.00002 0.00002 2.09029 A15 2.10263 -0.00001 0.00000 -0.00003 -0.00003 2.10260 A16 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A17 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A18 2.10258 -0.00000 0.00000 -0.00002 -0.00002 2.10256 A19 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A20 2.08550 -0.00000 0.00000 -0.00002 -0.00002 2.08548 A21 2.09769 0.00000 0.00000 0.00001 0.00001 2.09770 A22 2.09061 -0.00000 0.00000 -0.00002 -0.00002 2.09059 A23 2.09629 0.00000 0.00000 0.00001 0.00001 2.09630 A24 2.09629 0.00000 0.00000 0.00001 0.00001 2.09630 A25 2.10000 0.00000 0.00000 0.00001 0.00001 2.10001 A26 2.09769 0.00000 0.00000 0.00001 0.00001 2.09770 A27 2.08550 -0.00000 0.00000 -0.00002 -0.00002 2.08548 A28 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A29 2.09396 0.00000 0.00000 0.00001 0.00001 2.09397 A30 2.10258 -0.00000 0.00000 -0.00002 -0.00002 2.10256 A31 1.88772 0.00000 0.00000 0.00002 0.00002 1.88773 A32 2.18428 -0.00002 0.00000 -0.00010 -0.00010 2.18419 A33 2.21119 0.00002 0.00000 0.00008 0.00008 2.21127 A34 1.84078 -0.00000 0.00000 -0.00000 -0.00000 1.84078 A35 1.98365 0.00001 0.00000 0.00010 0.00010 1.98375 A36 1.98346 0.00000 0.00000 0.00001 0.00001 1.98347 A37 1.89074 -0.00000 0.00000 0.00003 0.00003 1.89077 A38 1.89333 -0.00001 0.00000 -0.00014 -0.00014 1.89319 A39 1.86858 -0.00000 0.00000 -0.00001 -0.00001 1.86858 D1 0.00542 0.00001 0.00000 0.00031 0.00031 0.00573 D2 -3.13660 -0.00000 0.00000 -0.00036 -0.00036 -3.13695 D3 2.13627 0.00001 0.00000 0.00025 0.00025 2.13652 D4 -1.00574 -0.00000 0.00000 -0.00042 -0.00042 -1.00616 D5 -2.12428 -0.00000 0.00000 0.00018 0.00018 -2.12410 D6 1.01690 -0.00001 0.00000 -0.00049 -0.00049 1.01641 D7 -0.00645 -0.00001 0.00000 -0.00037 -0.00037 -0.00682 D8 2.06214 -0.00000 0.00000 -0.00028 -0.00028 2.06186 D9 -2.07810 0.00000 0.00000 -0.00020 -0.00020 -2.07830 D10 -2.07810 0.00000 0.00000 -0.00020 -0.00020 -2.07830 D11 -0.00952 0.00000 0.00000 -0.00011 -0.00011 -0.00963 D12 2.13343 0.00001 0.00000 -0.00003 -0.00003 2.13340 D13 2.06214 -0.00000 0.00000 -0.00028 -0.00028 2.06186 D14 -2.15246 -0.00000 0.00000 -0.00019 -0.00019 -2.15265 D15 -0.00952 0.00000 0.00000 -0.00011 -0.00011 -0.00963 D16 3.13946 -0.00000 0.00000 -0.00012 -0.00012 3.13933 D17 -0.00214 -0.00000 0.00000 -0.00012 -0.00012 -0.00226 D18 -0.00173 0.00001 0.00000 0.00053 0.00053 -0.00119 D19 3.13987 0.00001 0.00000 0.00053 0.00053 3.14040 D20 -2.27074 -0.00000 0.00000 -0.00013 -0.00013 -2.27088 D21 0.87085 -0.00000 0.00000 -0.00013 -0.00013 0.87072 D22 0.87085 -0.00000 0.00000 -0.00013 -0.00013 0.87072 D23 -2.27074 -0.00000 0.00000 -0.00013 -0.00013 -2.27088 D24 -0.00214 -0.00000 0.00000 -0.00012 -0.00012 -0.00226 D25 3.13987 0.00001 0.00000 0.00053 0.00053 3.14040 D26 3.13946 -0.00000 0.00000 -0.00012 -0.00012 3.13933 D27 -0.00173 0.00001 0.00000 0.00053 0.00053 -0.00119 D28 -3.13875 0.00000 0.00000 0.00005 0.00005 -3.13870 D29 -0.01117 -0.00000 0.00000 -0.00017 -0.00017 -0.01134 D30 0.00284 0.00000 0.00000 0.00005 0.00005 0.00289 D31 3.13042 -0.00000 0.00000 -0.00017 -0.00017 3.13025 D32 -3.13875 0.00000 0.00000 0.00005 0.00005 -3.13870 D33 -0.01117 -0.00000 0.00000 -0.00017 -0.00017 -0.01134 D34 0.00284 0.00000 0.00000 0.00005 0.00005 0.00289 D35 3.13042 -0.00000 0.00000 -0.00017 -0.00017 3.13025 D36 -0.00570 -0.00000 0.00000 -0.00011 -0.00011 -0.00581 D37 3.13701 -0.00000 0.00000 -0.00017 -0.00017 3.13684 D38 -3.13322 0.00000 0.00000 0.00012 0.00012 -3.13310 D39 0.00949 0.00000 0.00000 0.00006 0.00006 0.00956 D40 0.00287 0.00000 0.00000 0.00006 0.00006 0.00293 D41 -3.13872 0.00000 0.00000 0.00006 0.00006 -3.13866 D42 -3.13985 0.00000 0.00000 0.00011 0.00011 -3.13973 D43 0.00175 0.00000 0.00000 0.00011 0.00011 0.00186 D44 0.00287 0.00000 0.00000 0.00006 0.00006 0.00293 D45 -3.13985 0.00000 0.00000 0.00011 0.00011 -3.13973 D46 -3.13872 0.00000 0.00000 0.00006 0.00006 -3.13866 D47 0.00175 0.00000 0.00000 0.00011 0.00011 0.00186 D48 -0.00570 -0.00000 0.00000 -0.00011 -0.00011 -0.00581 D49 -3.13322 0.00000 0.00000 0.00012 0.00012 -3.13310 D50 3.13701 -0.00000 0.00000 -0.00017 -0.00017 3.13684 D51 0.00949 0.00000 0.00000 0.00006 0.00006 0.00956 D52 0.00542 0.00001 0.00000 0.00031 0.00031 0.00573 D53 -2.12428 -0.00000 0.00000 0.00018 0.00018 -2.12410 D54 2.13627 0.00001 0.00000 0.00025 0.00025 2.13652 D55 -3.13660 -0.00000 0.00000 -0.00036 -0.00036 -3.13695 D56 1.01690 -0.00001 0.00000 -0.00049 -0.00049 1.01641 D57 -1.00574 -0.00000 0.00000 -0.00042 -0.00042 -1.00616 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000445 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-4.502449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5296 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R6 R(2,20) 1.2042 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4315 -DE/DX = 0.0 ! ! R8 R(3,15) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,9) 1.392 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0832 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3894 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0832 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0811 -DE/DX = 0.0 ! ! R20 R(15,16) 1.5201 -DE/DX = 0.0 ! ! R21 R(15,19) 1.2042 -DE/DX = 0.0001 ! ! R22 R(16,17) 1.0909 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0908 -DE/DX = 0.0 ! ! A1 A(2,1,16) 105.4688 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.4798 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.3314 -DE/DX = 0.0 ! ! A4 A(16,1,21) 113.6439 -DE/DX = 0.0 ! ! A5 A(16,1,22) 113.6547 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.0619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.1582 -DE/DX = 0.0 ! ! A8 A(1,2,20) 126.6916 -DE/DX = 0.0 ! ! A9 A(3,2,20) 125.1502 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.6277 -DE/DX = 0.0 ! ! A11 A(2,3,15) 112.7447 -DE/DX = 0.0 ! ! A12 A(4,3,15) 123.6277 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.764 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.764 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.4721 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.551 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.9749 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.4692 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3209 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.4903 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1888 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.783 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.1085 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.1085 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3209 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.1888 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.4903 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.551 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9749 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.4692 -DE/DX = 0.0 ! ! A31 A(3,15,16) 108.1582 -DE/DX = 0.0 ! ! A32 A(3,15,19) 125.1502 -DE/DX = 0.0 ! ! A33 A(16,15,19) 126.6916 -DE/DX = 0.0 ! ! A34 A(1,16,15) 105.4688 -DE/DX = 0.0 ! ! A35 A(1,16,17) 113.6547 -DE/DX = 0.0 ! ! A36 A(1,16,18) 113.6439 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.3314 -DE/DX = 0.0 ! ! A38 A(15,16,18) 108.4798 -DE/DX = 0.0 ! ! A39 A(17,16,18) 107.0619 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 0.3103 -DE/DX = 0.0 ! ! D2 D(16,1,2,20) -179.7137 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 122.3993 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -57.6248 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -121.712 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 58.264 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -0.3695 -DE/DX = 0.0 ! ! D8 D(2,1,16,17) 118.1518 -DE/DX = 0.0 ! ! D9 D(2,1,16,18) -119.0665 -DE/DX = 0.0 ! ! D10 D(21,1,16,15) -119.0665 -DE/DX = 0.0 ! ! D11 D(21,1,16,17) -0.5452 -DE/DX = 0.0 ! ! D12 D(21,1,16,18) 122.2365 -DE/DX = 0.0 ! ! D13 D(22,1,16,15) 118.1518 -DE/DX = 0.0 ! ! D14 D(22,1,16,17) -123.3268 -DE/DX = 0.0 ! ! D15 D(22,1,16,18) -0.5452 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.8775 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -0.1225 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -0.0989 -DE/DX = 0.0 ! ! D19 D(20,2,3,15) 179.9011 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -130.104 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 49.896 -DE/DX = 0.0 ! ! D22 D(15,3,4,5) 49.896 -DE/DX = 0.0 ! ! D23 D(15,3,4,9) -130.104 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -0.1225 -DE/DX = 0.0 ! ! D25 D(2,3,15,19) 179.9011 -DE/DX = 0.0 ! ! D26 D(4,3,15,16) 179.8775 -DE/DX = 0.0 ! ! D27 D(4,3,15,19) -0.0989 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -179.8374 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -0.64 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.1626 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) 179.36 -DE/DX = 0.0 ! ! D32 D(3,4,9,8) -179.8374 -DE/DX = 0.0 ! ! D33 D(3,4,9,10) -0.64 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) 0.1626 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 179.36 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.3267 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 179.7373 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) -179.52 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) 0.544 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 0.1646 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) -179.8354 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) -179.8999 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) 0.1001 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 0.1646 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) -179.8999 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) -179.8354 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.1001 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -0.3267 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -179.52 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) 179.7373 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.544 -DE/DX = 0.0 ! ! D52 D(3,15,16,1) 0.3103 -DE/DX = 0.0 ! ! D53 D(3,15,16,17) -121.712 -DE/DX = 0.0 ! ! D54 D(3,15,16,18) 122.3993 -DE/DX = 0.0 ! ! D55 D(19,15,16,1) -179.7137 -DE/DX = 0.0 ! ! D56 D(19,15,16,17) 58.264 -DE/DX = 0.0 ! ! D57 D(19,15,16,18) -57.6248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.520070 3 7 0 1.335407 0.000000 1.958050 4 6 0 1.717219 0.002548 3.337669 5 6 0 2.652344 0.927098 3.794164 6 6 0 3.022253 0.923413 5.133430 7 6 0 2.458219 0.007492 6.015156 8 6 0 1.521991 -0.910913 5.552018 9 6 0 1.150722 -0.919543 4.213151 10 1 0 0.417528 -1.627257 3.852136 11 1 0 1.077366 -1.626089 6.233281 12 1 0 2.747160 0.009420 7.059198 13 1 0 3.753189 1.640500 5.486710 14 1 0 3.094936 1.632873 3.105138 15 6 0 2.255630 -0.002770 0.895826 16 6 0 1.474124 -0.007985 -0.407952 17 1 0 1.765438 -0.890588 -0.979053 18 1 0 1.770999 0.863824 -0.992509 19 8 0 3.453754 -0.001624 1.016523 20 8 0 -0.965594 0.000405 2.239582 21 1 0 -0.554341 -0.873526 -0.345758 22 1 0 -0.544319 0.880915 -0.343094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520070 0.000000 3 N 2.370079 1.405396 0.000000 4 C 3.753516 2.500503 1.431480 0.000000 5 C 4.721242 3.614684 2.442365 1.391991 0.000000 6 C 6.028168 4.800320 3.712301 2.403303 1.389417 7 C 6.498076 5.123348 4.209616 2.778136 2.411672 8 C 5.828475 4.404863 3.712301 2.403303 2.783169 9 C 4.463223 3.069594 2.442365 1.391991 2.416713 10 H 4.202529 2.874165 2.660456 2.147123 3.394480 11 H 6.531361 5.100906 4.581304 3.383258 3.866343 12 H 7.574910 6.182953 5.292905 3.861425 3.392870 13 H 6.847018 5.701921 4.581304 3.383258 2.141381 14 H 4.678332 3.841529 2.660456 2.147123 1.081094 15 C 2.427010 2.340418 1.405396 2.500503 3.069594 16 C 1.529553 2.427010 2.370079 3.753516 4.463223 17 H 2.206460 3.186775 3.099137 4.408413 5.184032 18 H 2.206287 3.193068 3.105113 4.415329 4.867547 19 O 3.600241 3.490269 2.318161 2.898843 3.036457 20 O 2.438873 1.204189 2.318161 2.898843 4.045363 21 H 1.090821 2.133461 3.105113 4.415329 5.537512 22 H 1.090875 2.131590 3.099137 4.408413 5.228546 6 7 8 9 10 6 C 0.000000 7 C 1.390858 0.000000 8 C 2.406398 1.390858 0.000000 9 C 2.783169 2.411672 1.389417 0.000000 10 H 3.864224 3.393446 2.150020 1.081094 0.000000 11 H 3.390018 2.150098 1.083184 2.141381 2.470878 12 H 2.149336 1.083289 2.149336 3.392870 4.288490 13 H 1.083184 2.150098 3.390018 3.866343 4.947394 14 H 2.150020 3.393446 3.864224 3.394480 4.284270 15 C 4.404863 5.123348 4.800320 3.614684 3.841529 16 C 5.828475 6.498076 6.028168 4.721242 4.678332 17 H 6.498663 7.085580 6.535638 5.228546 5.069509 18 H 6.252704 7.093161 6.785464 5.537512 5.613194 19 O 4.241558 5.096813 5.012906 4.045363 4.461171 20 O 5.012906 5.096813 4.241558 3.036457 2.676312 21 H 6.785464 7.093161 6.252704 4.867547 4.374352 22 H 6.535638 7.085580 6.498663 5.184032 4.981569 11 12 13 14 15 11 H 0.000000 12 H 2.478959 0.000000 13 H 4.288124 2.478959 0.000000 14 H 4.947394 4.288490 2.470878 0.000000 15 C 5.701921 6.182953 5.100906 2.874165 0.000000 16 C 6.847018 7.574910 6.531361 4.202529 1.520070 17 H 7.282318 8.147838 7.222440 4.981569 2.131590 18 H 7.674166 8.155543 6.820013 4.374352 2.133461 19 O 5.958244 6.083858 4.771667 2.676312 1.204189 20 O 4.771667 6.083858 5.958244 4.461171 3.490269 21 H 6.820013 8.155543 7.674166 5.613194 3.193068 22 H 7.222440 8.147838 7.282318 5.069509 3.186775 16 17 18 19 20 16 C 0.000000 17 H 1.090875 0.000000 18 H 1.090821 1.754472 0.000000 19 O 2.438873 2.760976 2.759868 0.000000 20 O 3.600241 4.314165 4.322134 4.585468 0.000000 21 H 2.206287 2.404731 2.973866 4.322134 2.759868 22 H 2.206460 2.979538 2.404731 4.314165 2.760976 21 22 21 H 0.000000 22 H 1.754472 0.000000 Stoichiometry C10H9NO2 Framework group C2[C2(HCCN),X(C8H8O2)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585543 0.491957 2.953956 2 6 0 -0.892913 0.756370 1.488957 3 7 0 0.000000 -0.000000 0.710657 4 6 0 -0.000000 0.000000 -0.720823 5 6 0 -0.003446 -1.208352 -1.411846 6 6 0 -0.000000 -1.203199 -2.801249 7 6 0 -0.000000 0.000000 -3.498959 8 6 0 0.000000 1.203199 -2.801249 9 6 0 0.003446 1.208352 -1.411846 10 1 0 -0.004352 2.142131 -0.867089 11 1 0 -0.001636 2.144061 -3.337965 12 1 0 -0.000000 0.000000 -4.582248 13 1 0 0.001636 -2.144061 -3.337965 14 1 0 0.004352 -2.142131 -0.867089 15 6 0 0.892913 -0.756370 1.488957 16 6 0 0.585543 -0.491957 2.953956 17 1 0 1.486400 -0.100136 3.428236 18 1 0 0.357653 -1.443279 3.436599 19 8 0 1.748342 -1.483216 1.053060 20 8 0 -1.748342 1.483216 1.053060 21 1 0 -0.357653 1.443279 3.436599 22 1 0 -1.486400 0.100136 3.428236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6182793 0.6068812 0.4795869 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,9,A9,4,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,7,A11,8,D10,0 H,5,B13,6,A12,7,D11,0 C,3,B14,4,A13,5,D12,0 C,1,B15,2,A14,3,D13,0 H,16,B16,1,A15,2,D14,0 H,16,B17,1,A16,2,D15,0 O,15,B18,16,A17,1,D16,0 O,2,B19,3,A18,4,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.52007031 B2=1.40539628 B3=1.43148 B4=1.39199123 B5=1.3894168 B6=1.39085817 B7=1.39085817 B8=1.39199123 B9=1.08109388 B10=1.08318435 B11=1.083289 B12=1.08318435 B13=1.08109388 B14=1.40539628 B15=1.52955261 B16=1.09087502 B17=1.09082111 B18=1.20418857 B19=1.20418857 B20=1.09082111 B21=1.09087502 A1=108.1581941 A2=123.62766307 A3=119.76397167 A4=119.55098749 A5=120.320902 A6=119.78295168 A7=120.47205665 A8=119.97494576 A9=119.49028785 A10=120.10852416 A11=120.18877906 A12=120.4691518 A13=123.62766307 A14=105.46878094 A15=113.65469925 A16=113.64386249 A17=126.69160201 A18=125.15019919 A19=108.47981434 A20=108.33139974 D1=179.87753731 D2=-130.10396075 D3=-179.83736688 D4=-0.32668025 D5=0.16459906 D6=0.16263312 D7=179.36002468 D8=179.73733992 D9=-179.83540094 D10=-179.89987038 D11=-179.52002855 D12=49.89603925 D13=0.31034648 D14=118.15184541 D15=-119.06651514 D16=-179.71370421 D17=-0.09887624 D18=122.39927043 D19=-121.71199748 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H9N1O2\BESSELMAN\09- Mar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H9O2 N N-Phenylsuccinimide C2\\0,1\C,0.,0.,0.\C,0.,0.,1.520070307\N,1.33540 71124,0.0000000002,1.9580503747\C,1.7172192511,0.002547597,3.337669159 3\C,2.6523440208,0.9270980019,3.794164275\C,3.0222530911,0.9234129015, 5.1334300272\C,2.4582188092,0.0074918297,6.0151558246\C,1.5219908699,- 0.9109126606,5.5520177236\C,1.1507216879,-0.919543186,4.2131511269\H,0 .4175284118,-1.6272574935,3.8521358061\H,1.0773663371,-1.6260894865,6. 23328086\H,2.7471595487,0.009419753,7.0591982517\H,3.7531893158,1.6405 001086,5.4867096632\H,3.0949362544,1.6328733079,3.105137922\C,2.255629 6632,-0.0027702699,0.895825597\C,1.4741243546,-0.0079847725,-0.4079519 913\H,1.7654383453,-0.8905880436,-0.9790526217\H,1.7709989538,0.863823 5327,-0.9925086131\O,3.4537535947,-0.0016240655,1.0165228732\O,-0.9655 944491,0.0004053213,2.2395821535\H,-0.5543409932,-0.8735262195,-0.3457 581522\H,-0.5443191236,0.880915124,-0.3430940707\\Version=ES64L-G16Rev C.01\State=1-A\HF=-591.8936127\RMSD=4.984e-09\RMSF=3.231e-05\Dipole=-0 .1494461,-0.0009972,-0.5400001\Quadrupole=-11.5080617,1.6449986,9.8630 632,3.1701193,6.39826,-0.8588943\PG=C02 [C2(H1C1C1N1),X(C8H8O2)]\\@ The archive entry for this job was punched. I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 6 minutes 24.8 seconds. Elapsed time: 0 days 0 hours 6 minutes 26.2 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 16:01:38 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/122265/Gau-1318754.chk" ------------------------------- C10H9O2N N-Phenylsuccinimide C2 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.520070307 N,0,1.3354071124,0.0000000002,1.9580503747 C,0,1.7172192511,0.002547597,3.3376691593 C,0,2.6523440208,0.9270980019,3.794164275 C,0,3.0222530911,0.9234129015,5.1334300272 C,0,2.4582188092,0.0074918297,6.0151558246 C,0,1.5219908699,-0.9109126606,5.5520177236 C,0,1.1507216879,-0.919543186,4.2131511269 H,0,0.4175284118,-1.6272574935,3.8521358061 H,0,1.0773663371,-1.6260894865,6.23328086 H,0,2.7471595487,0.009419753,7.0591982517 H,0,3.7531893158,1.6405001086,5.4867096632 H,0,3.0949362544,1.6328733079,3.105137922 C,0,2.2556296632,-0.0027702699,0.895825597 C,0,1.4741243546,-0.0079847725,-0.4079519913 H,0,1.7654383453,-0.8905880436,-0.9790526217 H,0,1.7709989538,0.8638235327,-0.9925086131 O,0,3.4537535947,-0.0016240655,1.0165228732 O,0,-0.9655944491,0.0004053213,2.2395821535 H,0,-0.5543409932,-0.8735262195,-0.3457581522 H,0,-0.5443191236,0.880915124,-0.3430940707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.5296 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0908 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0909 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R6 R(2,20) 1.2042 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4315 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.4054 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.392 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.392 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3894 calculate D2E/DX2 analytically ! ! R12 R(5,14) 1.0811 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3909 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3909 calculate D2E/DX2 analytically ! ! R16 R(7,12) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.3894 calculate D2E/DX2 analytically ! ! R18 R(8,11) 1.0832 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.0811 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.5201 calculate D2E/DX2 analytically ! ! R21 R(15,19) 1.2042 calculate D2E/DX2 analytically ! ! R22 R(16,17) 1.0909 calculate D2E/DX2 analytically ! ! R23 R(16,18) 1.0908 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 105.4688 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 108.4798 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 108.3314 calculate D2E/DX2 analytically ! ! A4 A(16,1,21) 113.6439 calculate D2E/DX2 analytically ! ! A5 A(16,1,22) 113.6547 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 107.0619 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.1582 calculate D2E/DX2 analytically ! ! A8 A(1,2,20) 126.6916 calculate D2E/DX2 analytically ! ! A9 A(3,2,20) 125.1502 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 123.6277 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 112.7447 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 123.6277 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.764 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 119.764 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.4721 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.551 calculate D2E/DX2 analytically ! ! A17 A(4,5,14) 119.9749 calculate D2E/DX2 analytically ! ! A18 A(6,5,14) 120.4692 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.3209 calculate D2E/DX2 analytically ! ! A20 A(5,6,13) 119.4903 calculate D2E/DX2 analytically ! ! A21 A(7,6,13) 120.1888 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.783 calculate D2E/DX2 analytically ! ! A23 A(6,7,12) 120.1085 calculate D2E/DX2 analytically ! ! A24 A(8,7,12) 120.1085 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 120.3209 calculate D2E/DX2 analytically ! ! A26 A(7,8,11) 120.1888 calculate D2E/DX2 analytically ! ! A27 A(9,8,11) 119.4903 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 119.551 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 119.9749 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.4692 calculate D2E/DX2 analytically ! ! A31 A(3,15,16) 108.1582 calculate D2E/DX2 analytically ! ! A32 A(3,15,19) 125.1502 calculate D2E/DX2 analytically ! ! A33 A(16,15,19) 126.6916 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 105.4688 calculate D2E/DX2 analytically ! ! A35 A(1,16,17) 113.6547 calculate D2E/DX2 analytically ! ! A36 A(1,16,18) 113.6439 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 108.3314 calculate D2E/DX2 analytically ! ! A38 A(15,16,18) 108.4798 calculate D2E/DX2 analytically ! ! A39 A(17,16,18) 107.0619 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 0.3103 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,20) -179.7137 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) 122.3993 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,20) -57.6248 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) -121.712 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,20) 58.264 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -0.3695 calculate D2E/DX2 analytically ! ! D8 D(2,1,16,17) 118.1518 calculate D2E/DX2 analytically ! ! D9 D(2,1,16,18) -119.0665 calculate D2E/DX2 analytically ! ! D10 D(21,1,16,15) -119.0665 calculate D2E/DX2 analytically ! ! D11 D(21,1,16,17) -0.5452 calculate D2E/DX2 analytically ! ! D12 D(21,1,16,18) 122.2365 calculate D2E/DX2 analytically ! ! D13 D(22,1,16,15) 118.1518 calculate D2E/DX2 analytically ! ! D14 D(22,1,16,17) -123.3268 calculate D2E/DX2 analytically ! ! D15 D(22,1,16,18) -0.5452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 179.8775 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,15) -0.1225 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) -0.0989 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,15) 179.9011 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) -130.104 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,9) 49.896 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,5) 49.896 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,9) -130.104 calculate D2E/DX2 analytically ! ! D24 D(2,3,15,16) -0.1225 calculate D2E/DX2 analytically ! ! D25 D(2,3,15,19) 179.9011 calculate D2E/DX2 analytically ! ! D26 D(4,3,15,16) 179.8775 calculate D2E/DX2 analytically ! ! D27 D(4,3,15,19) -0.0989 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) -179.8374 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) -0.64 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,6) 0.1626 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,14) 179.36 calculate D2E/DX2 analytically ! ! D32 D(3,4,9,8) -179.8374 calculate D2E/DX2 analytically ! ! D33 D(3,4,9,10) -0.64 calculate D2E/DX2 analytically ! ! D34 D(5,4,9,8) 0.1626 calculate D2E/DX2 analytically ! ! D35 D(5,4,9,10) 179.36 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,7) -0.3267 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,13) 179.7373 calculate D2E/DX2 analytically ! ! D38 D(14,5,6,7) -179.52 calculate D2E/DX2 analytically ! ! D39 D(14,5,6,13) 0.544 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) 0.1646 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,12) -179.8354 calculate D2E/DX2 analytically ! ! D42 D(13,6,7,8) -179.8999 calculate D2E/DX2 analytically ! ! D43 D(13,6,7,12) 0.1001 calculate D2E/DX2 analytically ! ! D44 D(6,7,8,9) 0.1646 calculate D2E/DX2 analytically ! ! D45 D(6,7,8,11) -179.8999 calculate D2E/DX2 analytically ! ! D46 D(12,7,8,9) -179.8354 calculate D2E/DX2 analytically ! ! D47 D(12,7,8,11) 0.1001 calculate D2E/DX2 analytically ! ! D48 D(7,8,9,4) -0.3267 calculate D2E/DX2 analytically ! ! D49 D(7,8,9,10) -179.52 calculate D2E/DX2 analytically ! ! D50 D(11,8,9,4) 179.7373 calculate D2E/DX2 analytically ! ! D51 D(11,8,9,10) 0.544 calculate D2E/DX2 analytically ! ! D52 D(3,15,16,1) 0.3103 calculate D2E/DX2 analytically ! ! D53 D(3,15,16,17) -121.712 calculate D2E/DX2 analytically ! ! D54 D(3,15,16,18) 122.3993 calculate D2E/DX2 analytically ! ! D55 D(19,15,16,1) -179.7137 calculate D2E/DX2 analytically ! ! D56 D(19,15,16,17) 58.264 calculate D2E/DX2 analytically ! ! D57 D(19,15,16,18) -57.6248 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 6 0 0.000000 0.000000 1.520070 3 7 0 1.335407 0.000000 1.958050 4 6 0 1.717219 0.002548 3.337669 5 6 0 2.652344 0.927098 3.794164 6 6 0 3.022253 0.923413 5.133430 7 6 0 2.458219 0.007492 6.015156 8 6 0 1.521991 -0.910913 5.552018 9 6 0 1.150722 -0.919543 4.213151 10 1 0 0.417528 -1.627257 3.852136 11 1 0 1.077366 -1.626089 6.233281 12 1 0 2.747160 0.009420 7.059198 13 1 0 3.753189 1.640500 5.486710 14 1 0 3.094936 1.632873 3.105138 15 6 0 2.255630 -0.002770 0.895826 16 6 0 1.474124 -0.007985 -0.407952 17 1 0 1.765438 -0.890588 -0.979053 18 1 0 1.770999 0.863824 -0.992509 19 8 0 3.453754 -0.001624 1.016523 20 8 0 -0.965594 0.000405 2.239582 21 1 0 -0.554341 -0.873526 -0.345758 22 1 0 -0.544319 0.880915 -0.343094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520070 0.000000 3 N 2.370079 1.405396 0.000000 4 C 3.753516 2.500503 1.431480 0.000000 5 C 4.721242 3.614684 2.442365 1.391991 0.000000 6 C 6.028168 4.800320 3.712301 2.403303 1.389417 7 C 6.498076 5.123348 4.209616 2.778136 2.411672 8 C 5.828475 4.404863 3.712301 2.403303 2.783169 9 C 4.463223 3.069594 2.442365 1.391991 2.416713 10 H 4.202529 2.874165 2.660456 2.147123 3.394480 11 H 6.531361 5.100906 4.581304 3.383258 3.866343 12 H 7.574910 6.182953 5.292905 3.861425 3.392870 13 H 6.847018 5.701921 4.581304 3.383258 2.141381 14 H 4.678332 3.841529 2.660456 2.147123 1.081094 15 C 2.427010 2.340418 1.405396 2.500503 3.069594 16 C 1.529553 2.427010 2.370079 3.753516 4.463223 17 H 2.206460 3.186775 3.099137 4.408413 5.184032 18 H 2.206287 3.193068 3.105113 4.415329 4.867547 19 O 3.600241 3.490269 2.318161 2.898843 3.036457 20 O 2.438873 1.204189 2.318161 2.898843 4.045363 21 H 1.090821 2.133461 3.105113 4.415329 5.537512 22 H 1.090875 2.131590 3.099137 4.408413 5.228546 6 7 8 9 10 6 C 0.000000 7 C 1.390858 0.000000 8 C 2.406398 1.390858 0.000000 9 C 2.783169 2.411672 1.389417 0.000000 10 H 3.864224 3.393446 2.150020 1.081094 0.000000 11 H 3.390018 2.150098 1.083184 2.141381 2.470878 12 H 2.149336 1.083289 2.149336 3.392870 4.288490 13 H 1.083184 2.150098 3.390018 3.866343 4.947394 14 H 2.150020 3.393446 3.864224 3.394480 4.284270 15 C 4.404863 5.123348 4.800320 3.614684 3.841529 16 C 5.828475 6.498076 6.028168 4.721242 4.678332 17 H 6.498663 7.085580 6.535638 5.228546 5.069509 18 H 6.252704 7.093161 6.785464 5.537512 5.613194 19 O 4.241558 5.096813 5.012906 4.045363 4.461171 20 O 5.012906 5.096813 4.241558 3.036457 2.676312 21 H 6.785464 7.093161 6.252704 4.867547 4.374352 22 H 6.535638 7.085580 6.498663 5.184032 4.981569 11 12 13 14 15 11 H 0.000000 12 H 2.478959 0.000000 13 H 4.288124 2.478959 0.000000 14 H 4.947394 4.288490 2.470878 0.000000 15 C 5.701921 6.182953 5.100906 2.874165 0.000000 16 C 6.847018 7.574910 6.531361 4.202529 1.520070 17 H 7.282318 8.147838 7.222440 4.981569 2.131590 18 H 7.674166 8.155543 6.820013 4.374352 2.133461 19 O 5.958244 6.083858 4.771667 2.676312 1.204189 20 O 4.771667 6.083858 5.958244 4.461171 3.490269 21 H 6.820013 8.155543 7.674166 5.613194 3.193068 22 H 7.222440 8.147838 7.282318 5.069509 3.186775 16 17 18 19 20 16 C 0.000000 17 H 1.090875 0.000000 18 H 1.090821 1.754472 0.000000 19 O 2.438873 2.760976 2.759868 0.000000 20 O 3.600241 4.314165 4.322134 4.585468 0.000000 21 H 2.206287 2.404731 2.973866 4.322134 2.759868 22 H 2.206460 2.979538 2.404731 4.314165 2.760976 21 22 21 H 0.000000 22 H 1.754472 0.000000 Stoichiometry C10H9NO2 Framework group C2[C2(HCCN),X(C8H8O2)] Deg. of freedom 29 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.585543 0.491957 2.953956 2 6 0 -0.892913 0.756370 1.488957 3 7 0 0.000000 -0.000000 0.710657 4 6 0 -0.000000 0.000000 -0.720823 5 6 0 -0.003446 -1.208352 -1.411846 6 6 0 -0.000000 -1.203199 -2.801249 7 6 0 -0.000000 0.000000 -3.498959 8 6 0 0.000000 1.203199 -2.801249 9 6 0 0.003446 1.208352 -1.411846 10 1 0 -0.004352 2.142131 -0.867089 11 1 0 -0.001636 2.144061 -3.337965 12 1 0 -0.000000 0.000000 -4.582248 13 1 0 0.001636 -2.144061 -3.337965 14 1 0 0.004352 -2.142131 -0.867089 15 6 0 0.892913 -0.756370 1.488957 16 6 0 0.585543 -0.491957 2.953956 17 1 0 1.486400 -0.100136 3.428236 18 1 0 0.357653 -1.443279 3.436599 19 8 0 1.748342 -1.483216 1.053060 20 8 0 -1.748342 1.483216 1.053060 21 1 0 -0.357653 1.443279 3.436599 22 1 0 -1.486400 0.100136 3.428236 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6182793 0.6068812 0.4795869 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 224 symmetry adapted cartesian basis functions of A symmetry. There are 207 symmetry adapted cartesian basis functions of B symmetry. There are 208 symmetry adapted basis functions of A symmetry. There are 197 symmetry adapted basis functions of B symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 754.9399432030 Hartrees. NAtoms= 22 NActive= 22 NUniq= 13 SFac= 2.86D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 405 RedAO= T EigKep= 1.52D-06 NBF= 208 197 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 208 197 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122265/Gau-1318754.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) 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(RB3LYP) = -591.893612678 A.U. after 1 cycles NFock= 1 Conv=0.39D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 405 NOA= 46 NOB= 46 NVA= 359 NVB= 359 **** Warning!!: The largest alpha MO coefficient is 0.18609758D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 3.93D-14 2.38D-09 XBig12= 1.57D+02 7.49D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 3.93D-14 2.38D-09 XBig12= 4.21D+01 1.81D+00. 42 vectors produced by pass 2 Test12= 3.93D-14 2.38D-09 XBig12= 1.48D+00 1.54D-01. 42 vectors produced by pass 3 Test12= 3.93D-14 2.38D-09 XBig12= 2.48D-02 1.87D-02. 42 vectors produced by pass 4 Test12= 3.93D-14 2.38D-09 XBig12= 1.06D-04 1.33D-03. 42 vectors produced by pass 5 Test12= 3.93D-14 2.38D-09 XBig12= 4.50D-07 9.81D-05. 29 vectors produced by pass 6 Test12= 3.93D-14 2.38D-09 XBig12= 1.23D-09 4.16D-06. 4 vectors produced by pass 7 Test12= 3.93D-14 2.38D-09 XBig12= 2.09D-12 1.57D-07. 3 vectors produced by pass 8 Test12= 3.93D-14 2.38D-09 XBig12= 3.92D-15 6.66D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 288 with 42 vectors. Isotropic polarizability for W= 0.000000 126.66 Bohr**3. 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 (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12366 -19.12365 -14.38483 -10.30284 -10.30283 Alpha occ. eigenvalues -- -10.22910 -10.20650 -10.20626 -10.18616 -10.18614 Alpha occ. eigenvalues -- -10.18381 -10.18364 -10.18269 -1.08613 -1.06739 Alpha occ. eigenvalues -- -0.97691 -0.87476 -0.82766 -0.76303 -0.75512 Alpha occ. eigenvalues -- -0.70929 -0.64854 -0.64391 -0.61317 -0.57489 Alpha occ. eigenvalues -- -0.52068 -0.51767 -0.49792 -0.48086 -0.46879 Alpha occ. eigenvalues -- -0.46747 -0.44570 -0.43888 -0.43582 -0.43101 Alpha occ. eigenvalues -- -0.42402 -0.42342 -0.38273 -0.37691 -0.36467 Alpha occ. eigenvalues -- -0.36319 -0.31328 -0.30202 -0.27585 -0.26610 Alpha occ. eigenvalues -- -0.25690 Alpha virt. eigenvalues -- -0.03554 -0.03490 -0.02360 -0.00613 0.00552 Alpha virt. eigenvalues -- 0.00776 0.02044 0.02550 0.02746 0.03521 Alpha virt. eigenvalues -- 0.04301 0.05362 0.05667 0.05753 0.06617 Alpha virt. eigenvalues -- 0.07211 0.08199 0.08396 0.09115 0.09646 Alpha virt. eigenvalues -- 0.10704 0.10918 0.11936 0.12465 0.12605 Alpha virt. eigenvalues -- 0.13030 0.13468 0.14124 0.14901 0.15655 Alpha virt. eigenvalues -- 0.15811 0.15847 0.16180 0.16985 0.17635 Alpha virt. eigenvalues -- 0.17667 0.18358 0.18549 0.18934 0.19997 Alpha virt. eigenvalues -- 0.20463 0.20569 0.21227 0.21384 0.22253 Alpha virt. eigenvalues -- 0.22493 0.23008 0.23182 0.23836 0.23870 Alpha virt. eigenvalues -- 0.24797 0.24915 0.25025 0.25444 0.25461 Alpha virt. eigenvalues -- 0.25997 0.27065 0.27970 0.28300 0.28413 Alpha virt. eigenvalues -- 0.30552 0.30802 0.31361 0.31556 0.31837 Alpha virt. eigenvalues -- 0.33327 0.33581 0.34150 0.34798 0.34940 Alpha virt. eigenvalues -- 0.35925 0.37096 0.37523 0.37868 0.39442 Alpha virt. eigenvalues -- 0.42243 0.43876 0.44313 0.44593 0.47908 Alpha virt. eigenvalues -- 0.48694 0.48736 0.50426 0.50770 0.51519 Alpha virt. eigenvalues -- 0.52068 0.52236 0.53659 0.54059 0.54972 Alpha virt. eigenvalues -- 0.55105 0.56339 0.56646 0.57840 0.58667 Alpha virt. eigenvalues -- 0.60699 0.61129 0.61162 0.62606 0.62675 Alpha virt. eigenvalues -- 0.63062 0.64125 0.64616 0.65294 0.65353 Alpha virt. eigenvalues -- 0.66609 0.68010 0.68772 0.69101 0.69578 Alpha virt. eigenvalues -- 0.70925 0.71530 0.72790 0.74480 0.74699 Alpha virt. eigenvalues -- 0.75696 0.76886 0.77908 0.78702 0.79010 Alpha virt. eigenvalues -- 0.80242 0.80330 0.80864 0.82817 0.82852 Alpha virt. eigenvalues -- 0.84195 0.84946 0.85093 0.85863 0.86350 Alpha virt. eigenvalues -- 0.88105 0.89439 0.89558 0.92693 0.94155 Alpha virt. eigenvalues -- 0.97185 0.99600 1.00654 1.01878 1.03510 Alpha virt. eigenvalues -- 1.06858 1.07076 1.07588 1.09562 1.09907 Alpha virt. eigenvalues -- 1.10726 1.13046 1.13818 1.15100 1.15761 Alpha virt. eigenvalues -- 1.16608 1.17800 1.18950 1.19428 1.19821 Alpha virt. eigenvalues -- 1.21501 1.23985 1.24101 1.25312 1.25705 Alpha virt. eigenvalues -- 1.26273 1.29472 1.29605 1.30149 1.31125 Alpha virt. eigenvalues -- 1.32118 1.33356 1.33915 1.34309 1.34814 Alpha virt. eigenvalues -- 1.38170 1.38296 1.41599 1.44567 1.44799 Alpha virt. eigenvalues -- 1.48319 1.48634 1.49092 1.51002 1.52625 Alpha virt. eigenvalues -- 1.54748 1.56645 1.56845 1.58485 1.61682 Alpha virt. eigenvalues -- 1.62455 1.63366 1.66785 1.67390 1.71176 Alpha virt. eigenvalues -- 1.72020 1.74588 1.76633 1.76662 1.77771 Alpha virt. eigenvalues -- 1.78161 1.84446 1.85897 1.86513 1.86524 Alpha virt. eigenvalues -- 1.89701 1.92721 1.93031 1.94757 2.00657 Alpha virt. eigenvalues -- 2.01913 2.05039 2.06785 2.09284 2.12539 Alpha virt. eigenvalues -- 2.16545 2.20000 2.23189 2.24392 2.26061 Alpha virt. eigenvalues -- 2.28562 2.31420 2.33521 2.34099 2.37080 Alpha virt. eigenvalues -- 2.39057 2.49089 2.52625 2.54427 2.58010 Alpha virt. eigenvalues -- 2.61017 2.61173 2.62024 2.65962 2.66561 Alpha virt. eigenvalues -- 2.67077 2.67482 2.67710 2.74019 2.74470 Alpha virt. eigenvalues -- 2.77222 2.77739 2.81671 2.82870 2.84077 Alpha virt. eigenvalues -- 2.84300 2.84821 2.88438 2.90115 2.90768 Alpha virt. eigenvalues -- 2.92059 2.92760 2.97358 2.98177 3.05115 Alpha virt. eigenvalues -- 3.09143 3.10147 3.11651 3.11809 3.16590 Alpha virt. eigenvalues -- 3.16810 3.20519 3.21374 3.21995 3.27090 Alpha virt. eigenvalues -- 3.27753 3.29316 3.29899 3.29998 3.30432 Alpha virt. eigenvalues -- 3.31287 3.32716 3.35996 3.36009 3.39481 Alpha virt. eigenvalues -- 3.40012 3.41391 3.42518 3.45116 3.45443 Alpha virt. eigenvalues -- 3.46712 3.50562 3.51692 3.52628 3.55423 Alpha virt. eigenvalues -- 3.55628 3.56206 3.56988 3.57715 3.58622 Alpha virt. eigenvalues -- 3.60388 3.61598 3.63042 3.63926 3.65815 Alpha virt. eigenvalues -- 3.67197 3.67222 3.69351 3.73429 3.74999 Alpha virt. eigenvalues -- 3.75368 3.76825 3.78225 3.78363 3.79429 Alpha virt. eigenvalues -- 3.84848 3.86425 3.89088 3.89852 3.94868 Alpha virt. eigenvalues -- 3.95277 3.96104 3.97680 3.99984 4.12760 Alpha virt. eigenvalues -- 4.13787 4.16217 4.23585 4.28442 4.32772 Alpha virt. eigenvalues -- 4.39465 4.40835 4.54073 4.59780 4.61114 Alpha virt. eigenvalues -- 4.79292 4.82447 5.06371 5.06468 5.08446 Alpha virt. eigenvalues -- 5.08868 5.11891 5.21043 5.23208 5.29488 Alpha virt. eigenvalues -- 5.36506 5.42115 5.62647 5.83602 6.05941 Alpha virt. eigenvalues -- 6.21631 6.82436 6.84638 6.86130 6.86553 Alpha virt. eigenvalues -- 7.05950 7.08039 7.24081 7.24609 7.28027 Alpha virt. eigenvalues -- 7.29666 23.68111 23.90231 23.98097 23.99909 Alpha virt. eigenvalues -- 24.01658 24.07882 24.11472 24.13363 24.14363 Alpha virt. eigenvalues -- 24.20244 35.64535 50.02001 50.07772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.419042 -0.647030 -0.091487 -0.054048 0.002594 0.003841 2 C -0.647030 5.690544 0.359207 -0.126415 -0.074318 -0.019458 3 N -0.091487 0.359207 6.504566 0.114122 -0.010120 -0.113705 4 C -0.054048 -0.126415 0.114122 11.159218 -2.232019 0.652845 5 C 0.002594 -0.074318 -0.010120 -2.232019 11.345956 -0.117085 6 C 0.003841 -0.019458 -0.113705 0.652845 -0.117085 6.202399 7 C 0.002864 0.003900 0.022020 -1.375195 0.748339 -0.061531 8 C -0.012787 -0.014522 -0.113705 0.652845 -1.231375 0.614500 9 C -0.012648 0.077369 -0.010120 -2.232019 -3.078083 -1.231375 10 H -0.000880 0.013181 0.010436 -0.149716 0.011229 -0.010930 11 H -0.000019 0.000524 -0.000184 0.025587 -0.003623 0.022639 12 H -0.000008 0.000070 0.000576 -0.001665 0.027813 -0.071774 13 H -0.000003 0.000111 -0.000184 0.025587 -0.061384 0.421550 14 H 0.001659 0.002613 0.010436 -0.149716 0.495096 -0.052090 15 C 0.604042 -0.475798 0.359207 -0.126415 0.077369 -0.014522 16 C -0.719202 0.604042 -0.091487 -0.054048 -0.012648 -0.012787 17 H -0.058328 0.010894 0.003248 -0.005560 0.002998 -0.000223 18 H -0.056107 0.020555 -0.000359 0.006948 -0.005645 0.000399 19 O -0.025908 0.024850 0.005731 -0.096348 0.020995 -0.010117 20 O 0.027311 0.352646 0.005731 -0.096348 0.014582 0.004045 21 H 0.449824 -0.065907 -0.000359 0.006948 -0.001018 -0.000084 22 H 0.476146 -0.079226 0.003248 -0.005560 -0.000949 0.000335 7 8 9 10 11 12 1 C 0.002864 -0.012787 -0.012648 -0.000880 -0.000019 -0.000008 2 C 0.003900 -0.014522 0.077369 0.013181 0.000524 0.000070 3 N 0.022020 -0.113705 -0.010120 0.010436 -0.000184 0.000576 4 C -1.375195 0.652845 -2.232019 -0.149716 0.025587 -0.001665 5 C 0.748339 -1.231375 -3.078083 0.011229 -0.003623 0.027813 6 C -0.061531 0.614500 -1.231375 -0.010930 0.022639 -0.071774 7 C 5.665473 -0.061531 0.748339 0.033901 -0.068519 0.425783 8 C -0.061531 6.202399 -0.117085 -0.052090 0.421550 -0.071774 9 C 0.748339 -0.117085 11.345956 0.495096 -0.061384 0.027813 10 H 0.033901 -0.052090 0.495096 0.555988 -0.006052 -0.000391 11 H -0.068519 0.421550 -0.061384 -0.006052 0.587346 -0.005628 12 H 0.425783 -0.071774 0.027813 -0.000391 -0.005628 0.588028 13 H -0.068519 0.022639 -0.003623 0.000094 -0.000445 -0.005628 14 H 0.033901 -0.010930 0.011229 -0.000388 0.000094 -0.000391 15 C 0.003900 -0.019458 -0.074318 0.002613 0.000111 0.000070 16 C 0.002864 0.003841 0.002594 0.001659 -0.000003 -0.000008 17 H 0.000039 0.000335 -0.000949 -0.000005 0.000000 0.000000 18 H -0.000123 -0.000084 -0.001018 0.000005 -0.000000 -0.000000 19 O -0.001647 0.004045 0.014582 0.000132 -0.000011 0.000014 20 O -0.001647 -0.010117 0.020995 -0.007247 0.000022 0.000014 21 H -0.000123 0.000399 -0.005645 -0.000047 0.000000 -0.000000 22 H 0.000039 -0.000223 0.002998 0.000025 -0.000000 0.000000 13 14 15 16 17 18 1 C -0.000003 0.001659 0.604042 -0.719202 -0.058328 -0.056107 2 C 0.000111 0.002613 -0.475798 0.604042 0.010894 0.020555 3 N -0.000184 0.010436 0.359207 -0.091487 0.003248 -0.000359 4 C 0.025587 -0.149716 -0.126415 -0.054048 -0.005560 0.006948 5 C -0.061384 0.495096 0.077369 -0.012648 0.002998 -0.005645 6 C 0.421550 -0.052090 -0.014522 -0.012787 -0.000223 0.000399 7 C -0.068519 0.033901 0.003900 0.002864 0.000039 -0.000123 8 C 0.022639 -0.010930 -0.019458 0.003841 0.000335 -0.000084 9 C -0.003623 0.011229 -0.074318 0.002594 -0.000949 -0.001018 10 H 0.000094 -0.000388 0.002613 0.001659 -0.000005 0.000005 11 H -0.000445 0.000094 0.000111 -0.000003 0.000000 -0.000000 12 H -0.005628 -0.000391 0.000070 -0.000008 0.000000 -0.000000 13 H 0.587346 -0.006052 0.000524 -0.000019 -0.000000 0.000000 14 H -0.006052 0.555988 0.013181 -0.000880 0.000025 -0.000047 15 C 0.000524 0.013181 5.690544 -0.647030 -0.079226 -0.065907 16 C -0.000019 -0.000880 -0.647030 6.419042 0.476146 0.449824 17 H -0.000000 0.000025 -0.079226 0.476146 0.548281 -0.034101 18 H 0.000000 -0.000047 -0.065907 0.449824 -0.034101 0.553384 19 O 0.000022 -0.007247 0.352646 0.027311 0.000935 0.000219 20 O -0.000011 0.000132 0.024850 -0.025908 0.000058 -0.000038 21 H -0.000000 0.000005 0.020555 -0.056107 -0.010540 0.004381 22 H 0.000000 -0.000005 0.010894 -0.058328 0.004448 -0.010540 19 20 21 22 1 C -0.025908 0.027311 0.449824 0.476146 2 C 0.024850 0.352646 -0.065907 -0.079226 3 N 0.005731 0.005731 -0.000359 0.003248 4 C -0.096348 -0.096348 0.006948 -0.005560 5 C 0.020995 0.014582 -0.001018 -0.000949 6 C -0.010117 0.004045 -0.000084 0.000335 7 C -0.001647 -0.001647 -0.000123 0.000039 8 C 0.004045 -0.010117 0.000399 -0.000223 9 C 0.014582 0.020995 -0.005645 0.002998 10 H 0.000132 -0.007247 -0.000047 0.000025 11 H -0.000011 0.000022 0.000000 -0.000000 12 H 0.000014 0.000014 -0.000000 0.000000 13 H 0.000022 -0.000011 -0.000000 0.000000 14 H -0.007247 0.000132 0.000005 -0.000005 15 C 0.352646 0.024850 0.020555 0.010894 16 C 0.027311 -0.025908 -0.056107 -0.058328 17 H 0.000935 0.000058 -0.010540 0.004448 18 H 0.000219 -0.000038 0.004381 -0.010540 19 O 8.132372 0.000644 -0.000038 0.000058 20 O 0.000644 8.132372 0.000219 0.000935 21 H -0.000038 0.000219 0.553384 -0.034101 22 H 0.000058 0.000935 -0.034101 0.548281 Mulliken charges: 1 1 C -0.308869 2 C 0.342168 3 N 0.033187 4 C 0.060970 5 C 0.081295 6 C -0.206872 7 C -0.052528 8 C -0.206872 9 C 0.081295 10 H 0.103388 11 H 0.087993 12 H 0.087088 13 H 0.087993 14 H 0.103388 15 C 0.342168 16 C -0.308869 17 H 0.141525 18 H 0.138253 19 O -0.443240 20 O -0.443240 21 H 0.138253 22 H 0.141525 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029091 2 C 0.342168 3 N 0.033187 4 C 0.060970 5 C 0.184683 6 C -0.118879 7 C 0.034560 8 C -0.118879 9 C 0.184683 15 C 0.342168 16 C -0.029091 19 O -0.443240 20 O -0.443240 APT charges: 1 1 C -0.044066 2 C 1.088414 3 N -0.954693 4 C 0.328317 5 C -0.069934 6 C -0.022424 7 C -0.031661 8 C -0.022424 9 C -0.069934 10 H 0.061396 11 H 0.031354 12 H 0.034848 13 H 0.031354 14 H 0.061396 15 C 1.088414 16 C -0.044066 17 H 0.017730 18 H 0.011629 19 O -0.762505 20 O -0.762505 21 H 0.011629 22 H 0.017730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014707 2 C 1.088414 3 N -0.954693 4 C 0.328317 5 C -0.008539 6 C 0.008930 7 C 0.003187 8 C 0.008930 9 C -0.008539 15 C 1.088414 16 C -0.014707 19 O -0.762505 20 O -0.762505 Electronic spatial extent (au): = 2338.0721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.4241 Tot= 1.4241 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.2705 YY= -75.2985 ZZ= -57.8159 XY= 9.1865 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.8089 YY= -1.8368 ZZ= 15.6457 XY= 9.1865 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 21.6682 XYY= -0.0000 XXY= 0.0000 XXZ= 7.7208 XZZ= 0.0000 YZZ= -0.0000 YYZ= -7.9510 XYZ= 10.2096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -420.2014 YYYY= -536.2567 ZZZZ= -1992.3312 XXXY= 158.0388 XXXZ= -0.0000 YYYX= 145.5115 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -193.7280 XXZZ= -457.6886 YYZZ= -428.7773 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 50.5470 N-N= 7.549399432030D+02 E-N=-2.890016284782D+03 KE= 5.895542253308D+02 Symmetry A KE= 3.503264760732D+02 Symmetry B KE= 2.392277492577D+02 Exact polarizability: 93.965 -15.571 121.058 -0.000 0.000 164.970 Approx polarizability: 153.032 -27.732 209.595 -0.000 -0.000 223.335 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.9463 -3.7535 -1.7687 -0.0005 0.0008 0.0018 Low frequencies --- 42.9273 80.7153 83.7503 Diagonal vibrational polarizability: 38.6678039 31.1019646 16.1494227 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 B A Frequencies -- 42.9269 80.7151 83.7500 Red. masses -- 4.2813 4.2625 1.8235 Frc consts -- 0.0046 0.0164 0.0075 IR Inten -- 0.2409 8.3760 0.0476 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 0.16 0.17 0.01 0.11 0.13 0.00 2 6 0.06 0.06 0.00 -0.04 -0.03 0.02 0.00 0.00 -0.00 3 7 0.00 0.00 -0.00 -0.09 -0.06 -0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.00 -0.09 -0.04 0.00 0.00 0.00 0.00 5 6 0.22 -0.00 -0.01 -0.04 -0.02 -0.04 -0.01 0.00 0.00 6 6 0.22 0.00 -0.01 0.08 0.03 -0.04 -0.01 -0.00 0.00 7 6 -0.00 0.00 -0.01 0.15 0.06 0.00 -0.00 -0.00 0.00 8 6 -0.22 -0.00 -0.01 0.08 0.03 0.04 0.01 0.00 0.00 9 6 -0.22 0.00 -0.01 -0.04 -0.02 0.04 0.01 -0.00 0.00 10 1 -0.40 0.00 -0.01 -0.08 -0.04 0.07 0.01 -0.00 0.00 11 1 -0.40 -0.00 -0.01 0.13 0.05 0.07 0.01 0.00 0.00 12 1 -0.00 0.00 -0.01 0.25 0.09 0.00 -0.00 -0.00 0.00 13 1 0.40 0.00 -0.01 0.13 0.05 -0.07 -0.01 -0.00 0.00 14 1 0.40 -0.00 -0.01 -0.08 -0.04 -0.07 -0.01 0.00 0.00 15 6 -0.06 -0.06 0.00 -0.04 -0.03 -0.02 -0.00 -0.00 -0.00 16 6 -0.04 -0.05 0.00 0.16 0.17 -0.01 -0.11 -0.13 0.00 17 1 -0.01 -0.14 0.02 0.23 0.24 -0.21 -0.08 -0.44 0.19 18 1 -0.13 -0.04 -0.01 0.24 0.24 0.16 -0.42 -0.15 -0.19 19 8 -0.10 -0.13 0.01 -0.14 -0.13 -0.04 0.05 0.06 -0.00 20 8 0.10 0.13 0.01 -0.14 -0.13 0.04 -0.05 -0.06 -0.00 21 1 0.13 0.04 -0.01 0.24 0.24 -0.16 0.42 0.15 -0.19 22 1 0.01 0.14 0.02 0.23 0.24 0.21 0.08 0.44 0.19 4 5 6 B B B Frequencies -- 100.2171 146.3085 271.7596 Red. masses -- 6.3598 7.1066 5.0870 Frc consts -- 0.0376 0.0896 0.2214 IR Inten -- 3.9520 2.9852 0.4329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 -0.07 0.01 -0.07 0.04 0.01 0.02 0.02 2 6 0.03 -0.04 -0.10 -0.01 0.02 0.05 -0.09 0.01 0.03 3 7 0.16 -0.01 0.00 0.17 0.28 0.00 -0.15 -0.06 -0.00 4 6 0.17 -0.01 0.00 0.11 0.21 -0.00 0.13 -0.07 0.00 5 6 0.10 0.02 -0.05 0.08 0.13 0.14 0.26 -0.07 -0.03 6 6 -0.11 0.08 -0.05 0.02 -0.05 0.14 0.05 -0.02 -0.03 7 6 -0.25 0.11 0.00 -0.02 -0.13 0.00 -0.22 0.00 0.00 8 6 -0.11 0.08 0.05 0.02 -0.05 -0.14 0.05 -0.02 0.03 9 6 0.10 0.02 0.05 0.08 0.13 -0.14 0.26 -0.07 0.03 10 1 0.18 -0.01 0.09 0.10 0.20 -0.25 0.38 -0.08 0.07 11 1 -0.19 0.11 0.09 -0.01 -0.12 -0.26 0.02 -0.01 0.06 12 1 -0.44 0.15 0.00 -0.07 -0.26 0.00 -0.54 0.03 0.00 13 1 -0.19 0.11 -0.09 -0.01 -0.12 0.26 0.02 -0.01 -0.06 14 1 0.18 -0.01 -0.09 0.10 0.20 0.25 0.38 -0.08 -0.07 15 6 0.03 -0.04 0.10 -0.01 0.02 -0.05 -0.09 0.01 -0.03 16 6 -0.02 0.11 0.07 0.01 -0.07 -0.04 0.01 0.02 -0.02 17 1 -0.04 0.16 0.06 0.02 -0.10 -0.02 0.04 0.05 -0.10 18 1 -0.03 0.16 0.16 0.02 -0.10 -0.09 0.05 0.04 0.03 19 8 -0.03 -0.18 0.22 -0.19 -0.16 -0.10 -0.08 0.09 -0.13 20 8 -0.03 -0.18 -0.22 -0.19 -0.16 0.10 -0.08 0.09 0.13 21 1 -0.03 0.16 -0.16 0.02 -0.10 0.09 0.05 0.04 -0.03 22 1 -0.04 0.16 -0.06 0.02 -0.10 0.02 0.04 0.05 0.10 7 8 9 A B A Frequencies -- 282.0296 392.4005 415.6860 Red. masses -- 8.7067 4.9707 2.8606 Frc consts -- 0.4080 0.4509 0.2912 IR Inten -- 7.8117 0.0864 0.1302 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.13 -0.04 0.00 -0.01 0.00 -0.00 -0.00 2 6 0.01 -0.01 0.13 0.07 0.14 -0.00 -0.00 0.00 -0.00 3 7 -0.00 -0.00 -0.01 0.20 0.22 -0.00 -0.00 -0.00 -0.00 4 6 0.00 -0.00 -0.11 0.04 -0.20 0.00 -0.00 0.00 -0.00 5 6 -0.01 0.03 -0.22 -0.04 -0.19 -0.08 -0.20 0.00 -0.00 6 6 -0.03 0.03 -0.25 -0.03 -0.00 -0.10 0.21 -0.00 -0.00 7 6 -0.00 0.00 -0.29 0.06 0.07 0.00 -0.00 -0.00 0.00 8 6 0.03 -0.03 -0.25 -0.03 -0.00 0.10 -0.21 0.00 -0.00 9 6 0.01 -0.03 -0.22 -0.04 -0.19 0.08 0.20 -0.00 -0.00 10 1 0.01 0.00 -0.27 -0.03 -0.26 0.20 0.46 -0.00 0.00 11 1 0.05 -0.01 -0.21 -0.03 0.06 0.22 -0.45 0.00 -0.00 12 1 -0.00 0.00 -0.29 0.16 0.17 -0.00 -0.00 -0.00 0.00 13 1 -0.05 0.01 -0.21 -0.03 0.06 -0.22 0.45 -0.00 -0.00 14 1 -0.01 -0.00 -0.27 -0.03 -0.26 -0.20 -0.46 0.00 0.00 15 6 -0.01 0.01 0.13 0.07 0.14 0.00 0.00 -0.00 -0.00 16 6 -0.02 0.01 0.13 -0.04 0.00 0.01 -0.00 0.00 -0.00 17 1 -0.00 -0.00 0.12 -0.11 -0.11 0.23 -0.00 0.00 -0.00 18 1 -0.00 -0.00 0.11 -0.16 -0.07 -0.19 0.00 0.00 -0.00 19 8 0.05 -0.03 0.33 -0.09 0.00 -0.08 0.01 -0.00 0.01 20 8 -0.05 0.03 0.33 -0.09 0.00 0.08 -0.01 0.00 0.01 21 1 0.00 0.00 0.11 -0.16 -0.07 0.19 -0.00 -0.00 -0.00 22 1 0.00 0.00 0.12 -0.11 -0.11 -0.23 0.00 -0.00 -0.00 10 11 12 A B A Frequencies -- 461.2974 505.0972 570.2210 Red. masses -- 8.3878 3.1922 3.1614 Frc consts -- 1.0516 0.4798 0.6056 IR Inten -- 11.5966 6.5270 0.1102 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.29 -0.03 0.02 -0.04 0.04 0.05 -0.00 2 6 -0.05 0.04 -0.14 -0.05 -0.07 -0.03 0.18 0.21 0.00 3 7 -0.00 -0.00 -0.19 0.01 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.08 0.30 0.01 -0.00 -0.00 -0.00 0.01 5 6 0.01 -0.06 0.07 -0.00 0.01 -0.01 0.00 0.01 0.00 6 6 -0.01 -0.06 0.10 -0.12 -0.01 -0.00 -0.00 0.01 0.00 7 6 0.00 -0.00 0.18 0.18 -0.01 -0.00 -0.00 0.00 -0.01 8 6 0.01 0.06 0.10 -0.12 -0.01 0.00 0.00 -0.01 0.00 9 6 -0.01 0.06 0.07 -0.00 0.01 0.01 -0.00 -0.01 0.00 10 1 -0.01 0.00 0.17 -0.29 0.02 -0.00 0.00 0.00 -0.01 11 1 0.04 0.01 0.03 -0.43 -0.02 -0.01 0.00 -0.00 0.01 12 1 0.00 -0.00 0.19 0.27 -0.00 0.00 -0.00 -0.00 -0.01 13 1 -0.04 -0.01 0.03 -0.43 -0.02 0.01 -0.00 0.00 0.01 14 1 0.01 -0.00 0.17 -0.29 0.02 0.00 -0.00 -0.00 -0.01 15 6 0.05 -0.04 -0.14 -0.05 -0.07 0.03 -0.18 -0.21 0.00 16 6 -0.02 0.02 -0.29 -0.03 0.02 0.04 -0.04 -0.05 -0.00 17 1 -0.02 0.01 -0.28 -0.01 0.15 -0.08 0.10 0.13 -0.42 18 1 -0.02 0.02 -0.29 0.05 0.09 0.22 0.11 0.13 0.42 19 8 0.17 -0.14 0.26 -0.01 0.04 -0.07 0.08 0.08 -0.00 20 8 -0.17 0.14 0.26 -0.01 0.04 0.07 -0.08 -0.08 -0.00 21 1 0.02 -0.02 -0.29 0.05 0.09 -0.22 -0.11 -0.13 0.42 22 1 0.02 -0.01 -0.28 -0.01 0.15 0.08 -0.10 -0.13 -0.42 13 14 15 B B A Frequencies -- 580.1995 599.1844 622.1702 Red. masses -- 3.9727 2.3483 10.8200 Frc consts -- 0.7879 0.4967 2.4677 IR Inten -- 5.6993 0.6570 19.2496 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.11 0.13 -0.03 -0.03 0.01 -0.07 0.05 0.01 2 6 -0.11 0.08 0.04 -0.10 -0.11 0.01 -0.28 0.22 0.02 3 7 -0.07 0.08 -0.00 0.13 0.14 0.00 -0.00 -0.00 0.21 4 6 0.09 -0.02 -0.00 -0.06 -0.04 0.00 0.00 -0.00 0.22 5 6 0.03 -0.04 -0.00 -0.02 -0.06 0.03 0.01 0.13 0.02 6 6 -0.05 0.00 -0.01 0.02 0.03 0.02 -0.00 0.13 -0.02 7 6 0.07 0.02 0.00 -0.04 0.03 -0.00 0.00 0.00 -0.21 8 6 -0.05 0.00 0.01 0.02 0.03 -0.02 0.00 -0.13 -0.02 9 6 0.03 -0.04 0.00 -0.02 -0.06 -0.03 -0.01 -0.13 0.02 10 1 -0.09 -0.05 0.02 0.11 -0.09 0.02 0.01 -0.04 -0.15 11 1 -0.20 0.02 0.03 0.16 0.06 0.02 0.01 -0.04 0.14 12 1 0.07 0.02 0.00 0.02 -0.01 -0.00 0.00 -0.00 -0.21 13 1 -0.20 0.02 -0.03 0.16 0.06 -0.02 -0.01 0.04 0.14 14 1 -0.09 -0.05 -0.02 0.11 -0.09 -0.02 -0.01 0.04 -0.15 15 6 -0.11 0.08 -0.04 -0.10 -0.11 -0.01 0.28 -0.22 0.02 16 6 0.13 -0.11 -0.13 -0.03 -0.03 -0.01 0.07 -0.05 0.01 17 1 0.24 -0.18 -0.28 0.03 0.28 -0.36 -0.04 0.01 0.16 18 1 0.26 -0.19 -0.23 0.26 0.09 0.34 -0.03 0.02 0.12 19 8 -0.04 0.05 0.18 0.04 0.04 -0.00 0.27 -0.24 -0.13 20 8 -0.04 0.05 -0.18 0.04 0.04 0.00 -0.27 0.24 -0.13 21 1 0.26 -0.19 0.23 0.26 0.09 -0.34 0.03 -0.02 0.12 22 1 0.24 -0.18 0.28 0.03 0.28 0.36 0.04 -0.01 0.16 16 17 18 B B B Frequencies -- 635.6103 672.4856 701.5552 Red. masses -- 5.8457 6.0174 1.8125 Frc consts -- 1.3915 1.6033 0.5256 IR Inten -- 0.5987 59.4314 49.8302 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.04 -0.18 0.16 0.27 0.02 -0.01 -0.03 2 6 0.04 0.02 -0.03 0.01 -0.00 0.24 0.00 -0.00 -0.02 3 7 -0.08 -0.09 -0.00 0.02 -0.03 0.00 -0.01 -0.01 -0.00 4 6 0.02 -0.12 -0.00 -0.01 -0.01 -0.00 -0.10 0.01 -0.00 5 6 0.02 -0.17 0.22 0.07 -0.03 0.01 0.07 0.01 -0.00 6 6 -0.02 0.22 0.25 -0.07 0.01 0.01 -0.14 -0.00 -0.00 7 6 0.03 0.13 0.00 0.08 0.01 0.00 0.08 -0.00 0.00 8 6 -0.02 0.22 -0.25 -0.07 0.01 -0.01 -0.14 -0.00 0.00 9 6 0.02 -0.17 -0.22 0.07 -0.03 -0.01 0.07 0.01 0.00 10 1 -0.06 -0.24 -0.10 0.08 -0.04 0.01 0.52 0.02 -0.00 11 1 -0.11 0.29 -0.13 -0.18 0.02 0.01 0.15 -0.01 -0.01 12 1 -0.01 -0.28 0.00 0.11 -0.01 0.00 0.58 -0.00 0.00 13 1 -0.11 0.29 0.13 -0.18 0.02 -0.01 0.15 -0.01 0.01 14 1 -0.06 -0.24 0.10 0.08 -0.04 -0.01 0.52 0.02 0.00 15 6 0.04 0.02 0.03 0.01 -0.00 -0.24 0.00 -0.00 0.02 16 6 0.02 0.01 0.04 -0.18 0.16 -0.27 0.02 -0.01 0.03 17 1 -0.01 -0.10 0.17 -0.14 0.06 -0.28 0.01 -0.01 0.04 18 1 -0.11 -0.02 -0.06 -0.12 0.12 -0.32 -0.00 -0.01 0.03 19 8 -0.01 -0.01 -0.01 0.11 -0.10 -0.01 -0.01 0.01 -0.00 20 8 -0.01 -0.01 0.01 0.11 -0.10 0.01 -0.01 0.01 0.00 21 1 -0.11 -0.02 0.06 -0.12 0.12 0.32 -0.00 -0.01 -0.03 22 1 -0.01 -0.10 -0.17 -0.14 0.06 0.28 0.01 -0.01 -0.04 19 20 21 A B B Frequencies -- 710.5649 770.1004 831.2527 Red. masses -- 6.1666 1.8486 1.5915 Frc consts -- 1.8344 0.6459 0.6479 IR Inten -- 0.0828 21.8876 9.9132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.20 -0.00 0.02 0.04 -0.05 -0.06 0.00 2 6 -0.08 0.08 0.01 -0.01 0.01 0.01 0.08 0.09 0.00 3 7 0.00 0.00 -0.05 -0.00 -0.05 -0.00 -0.05 -0.05 -0.00 4 6 -0.00 -0.00 -0.23 0.20 -0.00 -0.00 0.01 -0.00 -0.00 5 6 0.00 -0.20 -0.07 -0.09 -0.00 0.00 0.00 0.00 0.00 6 6 -0.00 -0.21 -0.06 0.00 0.01 0.01 -0.00 0.00 0.00 7 6 -0.00 0.00 0.25 -0.12 0.00 0.00 -0.01 -0.00 0.00 8 6 0.00 0.21 -0.06 0.00 0.01 -0.01 -0.00 0.00 -0.00 9 6 -0.00 0.20 -0.07 -0.09 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.00 0.09 0.12 0.08 0.00 -0.01 -0.02 0.00 -0.01 11 1 0.00 0.06 -0.32 0.56 0.01 -0.01 0.04 0.00 -0.00 12 1 -0.00 -0.00 0.25 0.51 -0.02 0.00 0.06 -0.01 -0.00 13 1 -0.00 -0.06 -0.32 0.56 0.01 0.01 0.04 0.00 0.00 14 1 0.00 -0.09 0.12 0.08 0.00 0.01 -0.02 0.00 0.01 15 6 0.08 -0.08 0.01 -0.01 0.01 -0.01 0.08 0.09 -0.00 16 6 0.03 -0.03 0.20 -0.00 0.02 -0.04 -0.05 -0.06 -0.00 17 1 0.01 -0.00 0.21 0.02 -0.06 -0.02 -0.21 0.43 -0.10 18 1 0.01 -0.00 0.25 -0.05 0.00 -0.08 0.46 -0.13 0.10 19 8 0.09 -0.07 -0.07 -0.01 0.00 0.00 -0.02 -0.02 0.00 20 8 -0.09 0.07 -0.07 -0.01 0.00 -0.00 -0.02 -0.02 -0.00 21 1 -0.01 0.00 0.25 -0.05 0.00 0.08 0.46 -0.13 -0.10 22 1 -0.01 0.00 0.21 0.02 -0.06 0.02 -0.21 0.43 0.10 22 23 24 A B A Frequencies -- 839.7614 922.0363 929.2997 Red. masses -- 1.2533 1.4386 7.1222 Frc consts -- 0.5207 0.7206 3.6239 IR Inten -- 0.0977 3.1527 12.0688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.01 -0.27 2 6 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 0.02 0.19 3 7 -0.00 0.00 -0.01 0.02 -0.04 0.00 -0.00 0.00 0.36 4 6 0.00 0.00 -0.00 0.06 -0.00 0.00 0.00 0.00 0.17 5 6 0.08 0.00 -0.00 -0.10 0.00 -0.00 0.00 -0.12 -0.03 6 6 0.07 0.00 0.00 0.02 0.00 0.01 0.01 -0.19 -0.14 7 6 0.00 0.00 0.00 0.09 -0.00 -0.00 -0.00 0.00 0.05 8 6 -0.07 -0.00 0.00 0.02 0.00 -0.01 -0.01 0.19 -0.14 9 6 -0.08 -0.00 -0.00 -0.10 0.00 0.00 -0.00 0.12 -0.03 10 1 0.53 -0.00 0.00 0.56 0.01 -0.01 0.02 0.16 -0.07 11 1 0.46 0.00 0.00 -0.08 -0.00 -0.01 0.05 0.10 -0.33 12 1 0.00 0.00 0.00 -0.56 -0.01 -0.00 0.00 0.00 0.04 13 1 -0.46 -0.00 0.00 -0.08 -0.00 0.01 -0.05 -0.10 -0.33 14 1 -0.53 0.00 0.00 0.56 0.01 0.01 -0.02 -0.16 -0.07 15 6 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.03 -0.02 0.19 16 6 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 -0.27 17 1 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.09 0.07 -0.17 18 1 -0.00 -0.00 0.00 0.02 -0.01 -0.03 -0.08 0.08 -0.16 19 8 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.03 -0.01 20 8 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.04 -0.03 -0.01 21 1 0.00 0.00 0.00 0.02 -0.01 0.03 0.08 -0.08 -0.16 22 1 -0.00 0.00 0.01 0.00 0.00 0.02 0.09 -0.07 -0.17 25 26 27 A B A Frequencies -- 973.8514 997.5047 1017.2721 Red. masses -- 1.3789 1.3082 2.1885 Frc consts -- 0.7705 0.7669 1.3344 IR Inten -- 0.0786 0.2254 5.2337 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 0.17 -0.15 -0.00 2 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.01 0.01 3 7 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.02 4 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 5 6 -0.08 -0.01 0.00 -0.03 0.00 -0.00 -0.00 0.03 -0.02 6 6 0.10 0.00 0.00 0.08 0.00 0.00 0.00 0.01 0.01 7 6 -0.00 -0.00 -0.01 -0.10 -0.00 0.00 0.00 -0.00 0.03 8 6 -0.10 -0.00 0.00 0.08 0.00 -0.00 -0.00 -0.01 0.01 9 6 0.08 0.01 0.00 -0.03 0.00 0.00 0.00 -0.03 -0.02 10 1 -0.45 0.00 0.00 0.22 0.01 -0.00 -0.01 -0.03 -0.02 11 1 0.53 -0.00 0.00 -0.50 -0.00 -0.00 0.01 -0.02 0.00 12 1 0.00 -0.00 -0.01 0.60 -0.01 0.00 -0.00 -0.00 0.03 13 1 -0.53 0.00 0.00 -0.50 -0.00 0.00 -0.01 0.02 0.00 14 1 0.45 -0.00 0.00 0.22 0.01 0.00 0.01 0.03 -0.02 15 6 0.00 0.00 -0.00 -0.00 0.00 0.01 0.01 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.17 0.15 -0.00 17 1 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.34 0.27 0.19 18 1 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.33 0.28 0.18 19 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.02 20 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.02 21 1 -0.00 0.00 0.00 0.01 -0.00 0.01 0.33 -0.28 0.18 22 1 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.34 -0.27 0.19 28 29 30 A A B Frequencies -- 1023.7716 1026.6694 1038.5304 Red. masses -- 5.4288 2.4374 4.8514 Frc consts -- 3.3524 1.5137 3.0829 IR Inten -- 0.0791 0.8738 0.5698 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.09 -0.01 0.13 0.13 0.00 -0.04 0.03 0.17 2 6 -0.04 -0.05 0.02 -0.10 -0.11 -0.00 0.03 -0.02 -0.23 3 7 0.00 -0.00 0.02 -0.00 0.00 -0.00 0.24 -0.20 -0.00 4 6 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.11 -0.05 0.00 5 6 -0.01 0.30 -0.18 0.00 -0.05 0.04 0.04 0.05 -0.02 6 6 0.00 -0.03 -0.02 -0.00 -0.00 0.00 -0.01 0.03 0.03 7 6 0.00 -0.00 0.36 0.00 0.00 -0.08 -0.00 -0.04 -0.00 8 6 -0.00 0.03 -0.02 0.00 0.00 0.00 -0.01 0.03 -0.03 9 6 0.01 -0.30 -0.18 -0.00 0.05 0.04 0.04 0.05 0.02 10 1 -0.05 -0.32 -0.17 0.02 0.04 0.06 -0.18 0.03 0.06 11 1 0.03 -0.01 -0.05 -0.01 0.02 0.03 0.03 -0.02 -0.12 12 1 -0.00 -0.00 0.37 -0.00 0.00 -0.08 -0.00 -0.20 -0.00 13 1 -0.03 0.01 -0.05 0.01 -0.02 0.03 0.03 -0.02 0.12 14 1 0.05 0.32 -0.17 -0.02 -0.04 0.06 -0.18 0.03 -0.06 15 6 0.04 0.05 0.02 0.10 0.11 -0.00 0.03 -0.02 0.23 16 6 -0.02 -0.09 -0.01 -0.13 -0.13 0.00 -0.04 0.03 -0.17 17 1 0.04 0.04 -0.21 -0.06 0.22 -0.40 0.11 -0.13 -0.31 18 1 0.15 -0.05 0.13 0.19 0.01 0.42 0.16 -0.10 -0.33 19 8 -0.01 -0.00 0.00 -0.02 -0.02 -0.00 -0.09 0.07 -0.03 20 8 0.01 0.00 0.00 0.02 0.02 -0.00 -0.09 0.07 0.03 21 1 -0.15 0.05 0.13 -0.19 -0.01 0.42 0.16 -0.10 0.33 22 1 -0.04 -0.04 -0.21 0.06 -0.22 -0.40 0.11 -0.13 0.31 31 32 33 A B B Frequencies -- 1050.5262 1106.4560 1168.3100 Red. masses -- 2.1551 1.6341 1.2709 Frc consts -- 1.4013 1.1787 1.0221 IR Inten -- 3.2071 7.4765 7.7829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.02 -0.01 0.01 0.03 0.04 0.04 -0.01 2 6 -0.01 -0.00 0.02 0.02 -0.01 -0.05 -0.07 -0.06 0.02 3 7 0.00 -0.00 0.02 -0.01 -0.01 -0.00 0.04 -0.00 -0.00 4 6 -0.00 -0.00 -0.01 -0.00 0.05 0.00 -0.00 -0.01 0.00 5 6 0.00 -0.09 -0.04 0.00 -0.04 0.11 0.00 0.00 0.01 6 6 -0.00 0.18 0.02 -0.00 -0.06 -0.06 0.00 -0.00 -0.00 7 6 0.00 -0.00 0.12 0.00 0.09 0.00 -0.00 0.00 0.00 8 6 0.00 -0.18 0.02 -0.00 -0.06 0.06 0.00 -0.00 0.00 9 6 -0.00 0.09 -0.04 0.00 -0.04 -0.11 0.00 0.00 -0.01 10 1 0.02 0.27 -0.35 0.00 0.16 -0.46 -0.01 0.02 -0.04 11 1 -0.00 -0.38 -0.31 0.00 0.05 0.26 0.00 0.01 0.01 12 1 -0.00 -0.00 0.13 0.00 0.56 0.00 0.00 0.02 0.00 13 1 0.00 0.38 -0.31 0.00 0.05 -0.26 0.00 0.01 -0.01 14 1 -0.02 -0.27 -0.35 0.00 0.16 0.46 -0.01 0.02 0.04 15 6 0.01 0.00 0.02 0.02 -0.01 0.05 -0.07 -0.06 -0.02 16 6 0.00 -0.01 -0.02 -0.01 0.01 -0.03 0.04 0.04 0.01 17 1 0.00 0.01 -0.03 0.03 -0.03 -0.06 -0.25 0.21 0.39 18 1 0.02 -0.00 0.01 0.02 -0.01 -0.04 0.23 -0.20 -0.36 19 8 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 20 8 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 21 1 -0.02 0.00 0.01 0.02 -0.01 0.04 0.23 -0.20 0.36 22 1 -0.00 -0.01 -0.03 0.03 -0.03 0.06 -0.25 0.21 -0.39 34 35 36 B B A Frequencies -- 1177.6743 1185.9272 1187.5171 Red. masses -- 5.0735 1.1775 3.3451 Frc consts -- 4.1458 0.9757 2.7793 IR Inten -- 252.6092 13.5787 27.6854 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.10 0.00 -0.00 -0.01 0.06 -0.04 0.10 2 6 -0.10 0.12 0.21 -0.01 0.01 0.02 0.04 -0.04 -0.17 3 7 0.29 -0.26 -0.00 0.03 -0.03 -0.00 -0.00 0.00 -0.02 4 6 -0.05 -0.05 0.00 -0.01 -0.00 0.00 0.00 0.00 0.31 5 6 0.02 0.02 0.04 0.00 -0.01 -0.01 -0.00 -0.02 0.01 6 6 0.00 0.01 -0.03 0.00 -0.03 0.04 0.00 -0.08 -0.06 7 6 -0.00 -0.02 0.00 -0.00 0.07 0.00 -0.00 -0.00 0.03 8 6 0.00 0.01 0.03 0.00 -0.03 -0.04 -0.00 0.08 -0.06 9 6 0.02 0.02 -0.04 0.00 -0.01 0.01 0.00 0.02 0.01 10 1 -0.09 0.19 -0.33 -0.01 -0.08 0.12 -0.01 0.32 -0.49 11 1 0.00 0.11 0.20 0.00 -0.24 -0.42 0.00 0.09 -0.06 12 1 -0.00 -0.14 0.00 -0.00 0.69 0.00 0.00 -0.00 0.03 13 1 0.00 0.11 -0.20 0.00 -0.24 0.42 -0.00 -0.09 -0.06 14 1 -0.09 0.19 0.33 -0.01 -0.08 -0.12 0.01 -0.32 -0.49 15 6 -0.10 0.12 -0.21 -0.01 0.01 -0.02 -0.04 0.04 -0.17 16 6 0.03 -0.05 0.10 0.00 -0.00 0.01 -0.06 0.04 0.10 17 1 0.03 0.05 0.01 -0.00 0.01 0.01 0.07 -0.04 -0.08 18 1 -0.19 0.10 0.26 -0.01 0.01 0.02 0.08 -0.08 -0.08 19 8 -0.05 0.04 0.03 -0.01 0.00 0.00 0.02 -0.02 0.02 20 8 -0.05 0.04 -0.03 -0.01 0.00 -0.00 -0.02 0.02 0.02 21 1 -0.19 0.10 -0.26 -0.01 0.01 -0.02 -0.08 0.08 -0.08 22 1 0.03 0.05 -0.01 -0.00 0.01 -0.01 -0.07 0.04 -0.08 37 38 39 A A A Frequencies -- 1206.2863 1252.5342 1284.4369 Red. masses -- 1.2544 1.1143 1.7327 Frc consts -- 1.0755 1.0300 1.6842 IR Inten -- 2.6600 0.2241 6.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.04 0.04 -0.00 0.11 -0.09 0.05 2 6 -0.01 0.01 0.03 0.03 0.03 0.00 -0.01 0.01 0.03 3 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.07 4 6 -0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.00 -0.00 -0.08 5 6 -0.00 -0.02 -0.06 0.00 0.00 0.00 0.00 -0.01 -0.02 6 6 0.00 -0.02 0.06 -0.00 0.00 0.00 0.00 0.02 0.02 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 0.02 0.06 0.00 -0.00 0.00 -0.00 -0.02 0.02 9 6 0.00 0.02 -0.06 -0.00 -0.00 0.00 -0.00 0.01 -0.02 10 1 -0.00 0.21 -0.38 -0.00 -0.01 0.01 0.00 -0.04 0.06 11 1 0.00 0.25 0.48 -0.00 -0.00 -0.00 -0.00 0.02 0.09 12 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.00 -0.25 0.48 0.00 0.00 -0.00 0.00 -0.02 0.09 14 1 0.00 -0.21 -0.38 0.00 0.01 0.01 -0.00 0.04 0.06 15 6 0.01 -0.01 0.03 -0.03 -0.03 0.00 0.01 -0.01 0.03 16 6 0.01 -0.01 -0.02 -0.04 -0.04 -0.00 -0.11 0.09 0.05 17 1 -0.02 0.02 0.03 -0.32 0.30 0.24 0.24 -0.19 -0.37 18 1 -0.02 0.02 0.03 0.35 -0.26 -0.24 0.22 -0.20 -0.37 19 8 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.02 -0.02 20 8 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 -0.02 21 1 0.02 -0.02 0.03 -0.35 0.26 -0.24 -0.22 0.20 -0.37 22 1 0.02 -0.02 0.03 0.32 -0.30 0.24 -0.24 0.19 -0.37 40 41 42 B B B Frequencies -- 1318.1079 1328.4946 1364.2019 Red. masses -- 1.6441 5.0584 1.3874 Frc consts -- 1.6830 5.2599 1.5212 IR Inten -- 6.3378 2.6085 0.1353 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 0.14 0.03 -0.02 0.05 0.00 -0.00 -0.00 2 6 0.01 -0.01 -0.03 0.00 -0.00 -0.01 -0.00 0.00 0.01 3 7 -0.01 0.01 0.00 0.04 -0.05 -0.00 0.02 -0.03 0.00 4 6 0.00 -0.04 0.00 -0.03 0.33 -0.00 -0.00 0.08 -0.00 5 6 -0.00 0.02 0.02 0.00 -0.12 -0.17 -0.00 0.03 0.09 6 6 0.00 0.02 -0.02 0.00 -0.13 0.20 0.00 -0.01 -0.01 7 6 0.00 -0.02 -0.00 -0.00 0.21 0.00 0.00 -0.09 0.00 8 6 0.00 0.02 0.02 0.00 -0.13 -0.20 0.00 -0.01 0.01 9 6 -0.00 0.02 -0.02 0.00 -0.12 0.17 -0.00 0.03 -0.09 10 1 0.00 0.01 -0.02 -0.02 -0.06 0.06 0.00 -0.30 0.48 11 1 -0.00 -0.03 -0.05 0.00 0.21 0.41 -0.00 0.15 0.30 12 1 0.00 0.03 0.00 -0.00 -0.23 0.00 0.00 0.33 0.00 13 1 -0.00 -0.03 0.05 0.00 0.21 -0.41 -0.00 0.15 -0.30 14 1 0.00 0.01 0.02 -0.02 -0.06 -0.06 0.00 -0.30 -0.48 15 6 0.01 -0.01 0.03 0.00 -0.00 0.01 -0.00 0.00 -0.01 16 6 0.06 -0.05 -0.14 0.03 -0.02 -0.05 0.00 -0.00 0.00 17 1 -0.30 0.19 0.32 -0.12 0.09 0.13 -0.00 0.01 -0.00 18 1 -0.24 0.26 0.33 -0.09 0.09 0.11 -0.01 0.00 -0.00 19 8 -0.02 0.01 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 20 8 -0.02 0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.00 21 1 -0.24 0.26 -0.33 -0.09 0.09 -0.11 -0.01 0.00 0.00 22 1 -0.30 0.19 -0.32 -0.12 0.09 -0.13 -0.00 0.01 0.00 43 44 45 A B A Frequencies -- 1381.6773 1460.4905 1480.2474 Red. masses -- 7.0855 1.0700 1.0992 Frc consts -- 7.9696 1.3447 1.4190 IR Inten -- 334.2267 0.1162 11.6801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 0.03 -0.03 -0.02 -0.03 0.03 0.04 2 6 0.11 -0.09 -0.29 0.01 -0.01 -0.01 -0.00 0.00 0.01 3 7 0.00 -0.00 0.48 -0.01 0.01 0.00 -0.00 0.00 -0.01 4 6 -0.00 0.00 -0.20 0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 8 6 -0.00 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.00 0.03 -0.06 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.02 -0.12 0.19 0.00 -0.00 -0.00 0.00 0.00 -0.01 11 1 0.00 0.06 0.23 0.00 -0.01 -0.01 0.00 -0.00 -0.01 12 1 -0.00 -0.00 0.03 0.00 -0.02 0.00 0.00 0.00 -0.00 13 1 -0.00 -0.06 0.23 0.00 -0.01 0.01 -0.00 0.00 -0.01 14 1 -0.02 0.12 0.19 0.00 -0.00 0.00 -0.00 -0.00 -0.01 15 6 -0.11 0.09 -0.29 0.01 -0.01 0.01 0.00 -0.00 0.01 16 6 0.03 -0.02 0.03 0.03 -0.03 0.02 0.03 -0.03 0.04 17 1 -0.13 0.17 0.16 -0.02 0.42 -0.28 0.00 0.41 -0.28 18 1 -0.19 0.10 0.15 -0.41 -0.06 -0.27 -0.40 -0.07 -0.28 19 8 0.03 -0.03 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 20 8 -0.03 0.03 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 21 1 0.19 -0.10 0.15 -0.41 -0.06 0.27 0.40 0.07 -0.28 22 1 0.13 -0.17 0.16 -0.02 0.42 0.28 -0.00 -0.41 -0.28 46 47 48 B A B Frequencies -- 1491.7650 1534.3252 1629.7127 Red. masses -- 2.2329 2.2194 5.7138 Frc consts -- 2.9277 3.0783 8.9412 IR Inten -- 4.4948 50.4545 1.7887 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 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 3 7 -0.02 0.04 0.00 0.00 -0.00 -0.05 -0.02 0.03 -0.00 4 6 0.01 -0.16 0.00 0.00 0.00 0.15 0.01 -0.32 -0.00 5 6 -0.00 0.06 -0.09 -0.00 -0.10 -0.07 -0.00 0.20 0.10 6 6 -0.00 0.01 0.14 -0.00 0.10 -0.11 0.00 -0.21 0.07 7 6 0.00 -0.14 0.00 -0.00 -0.00 0.10 -0.00 0.36 0.00 8 6 -0.00 0.01 -0.14 0.00 -0.10 -0.11 0.00 -0.21 -0.07 9 6 -0.00 0.06 0.09 0.00 0.10 -0.07 -0.00 0.20 -0.10 10 1 0.00 0.21 -0.13 0.00 -0.17 0.42 0.01 -0.02 0.31 11 1 0.00 0.28 0.30 -0.00 0.20 0.44 0.00 -0.04 0.26 12 1 -0.00 0.66 0.00 0.00 -0.00 0.12 -0.00 -0.49 0.00 13 1 0.00 0.28 -0.30 0.00 -0.20 0.44 0.00 -0.04 -0.26 14 1 0.00 0.21 0.13 -0.00 0.17 0.42 0.01 -0.02 -0.31 15 6 -0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 16 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 17 1 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.00 -0.01 18 1 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 0.00 19 8 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.00 20 8 0.01 -0.01 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 21 1 -0.02 -0.00 0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 22 1 0.00 0.02 0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.01 49 50 51 A B A Frequencies -- 1640.3016 1767.5913 1831.5491 Red. masses -- 5.3689 12.8216 12.7635 Frc consts -- 8.5111 23.6024 25.2266 IR Inten -- 10.6329 683.4616 6.7741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.04 0.03 -0.03 -0.02 0.02 -0.03 2 6 0.01 -0.01 0.02 0.39 -0.33 0.27 0.41 -0.35 0.24 3 7 0.00 -0.00 0.01 -0.03 0.03 -0.00 0.00 -0.00 -0.07 4 6 -0.00 0.00 -0.20 0.02 -0.05 0.00 0.00 0.00 0.06 5 6 0.00 0.08 0.29 -0.00 0.01 -0.01 0.00 -0.01 -0.03 6 6 0.00 0.07 -0.27 -0.00 -0.01 0.01 0.00 -0.01 0.01 7 6 -0.00 -0.00 0.14 0.00 0.01 -0.00 0.00 0.00 -0.01 8 6 -0.00 -0.07 -0.27 -0.00 -0.01 -0.01 -0.00 0.01 0.01 9 6 -0.00 -0.08 0.29 -0.00 0.01 0.01 -0.00 0.01 -0.03 10 1 -0.00 0.27 -0.32 0.04 0.04 -0.04 0.02 -0.02 0.01 11 1 0.00 0.24 0.25 0.00 0.01 0.01 -0.00 -0.01 -0.02 12 1 -0.00 0.00 0.16 0.00 0.01 0.00 -0.00 -0.00 -0.01 13 1 -0.00 -0.24 0.25 0.00 0.01 -0.01 0.00 0.01 -0.02 14 1 0.00 -0.27 -0.32 0.04 0.04 0.04 -0.02 0.02 0.01 15 6 -0.01 0.01 0.02 0.39 -0.33 -0.27 -0.41 0.35 0.24 16 6 -0.00 0.00 -0.00 -0.04 0.03 0.03 0.02 -0.02 -0.03 17 1 0.00 -0.00 -0.00 0.04 -0.03 -0.06 -0.05 0.02 0.06 18 1 0.00 0.00 -0.00 0.03 -0.03 -0.05 -0.03 0.05 0.05 19 8 0.01 -0.01 -0.01 -0.27 0.23 0.15 0.26 -0.22 -0.14 20 8 -0.01 0.01 -0.01 -0.27 0.23 -0.15 -0.26 0.22 -0.14 21 1 -0.00 -0.00 -0.00 0.03 -0.03 0.05 0.03 -0.05 0.05 22 1 -0.00 0.00 -0.00 0.04 -0.03 0.06 0.05 -0.02 0.06 52 53 54 B A A Frequencies -- 3065.9281 3072.0044 3096.0487 Red. masses -- 1.0597 1.0615 1.1055 Frc consts -- 5.8689 5.9021 6.2435 IR Inten -- 11.8710 2.7114 0.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 -0.03 0.02 0.04 0.04 0.05 0.00 2 6 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 6 -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 6 0.00 -0.00 -0.00 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 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 14 1 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 6 0.02 -0.02 0.04 0.03 -0.02 0.04 -0.04 -0.05 0.00 17 1 -0.41 -0.19 -0.21 -0.41 -0.19 -0.21 0.41 0.18 0.22 18 1 0.12 0.44 -0.22 0.12 0.44 -0.22 0.10 0.43 -0.23 19 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 1 0.12 0.44 0.22 -0.12 -0.44 -0.22 -0.10 -0.43 -0.23 22 1 -0.41 -0.19 0.21 0.41 0.19 -0.21 -0.41 -0.18 0.22 55 56 57 B A B Frequencies -- 3112.2186 3166.6777 3177.5224 Red. masses -- 1.1031 1.0860 1.0898 Frc consts -- 6.2954 6.4162 6.4833 IR Inten -- 4.1161 0.0152 10.3733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -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 6 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.01 -0.01 6 6 -0.00 0.00 -0.00 -0.00 0.04 0.02 0.00 -0.05 -0.03 7 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.06 -0.00 0.00 0.00 8 6 -0.00 0.00 0.00 0.00 -0.04 0.02 0.00 -0.05 0.03 9 6 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.01 0.01 10 1 -0.00 -0.00 -0.00 0.00 -0.09 -0.05 0.00 -0.14 -0.08 11 1 -0.00 0.00 -0.00 -0.00 0.43 -0.25 -0.00 0.60 -0.34 12 1 0.00 0.00 0.00 -0.00 0.00 0.69 0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.43 -0.25 -0.00 0.60 0.34 14 1 -0.00 -0.00 0.00 -0.00 0.09 -0.05 0.00 -0.14 0.08 15 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.04 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.41 0.18 0.22 0.00 0.00 0.00 -0.00 -0.00 -0.00 18 1 0.10 0.43 -0.23 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 20 8 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 21 1 0.10 0.43 0.23 0.00 0.00 0.00 0.00 -0.00 -0.00 22 1 0.41 0.18 -0.22 -0.00 -0.00 0.00 -0.00 -0.00 0.00 58 59 60 A B A Frequencies -- 3187.9202 3206.8867 3207.7381 Red. masses -- 1.0946 1.0929 1.0944 Frc consts -- 6.5543 6.6222 6.6346 IR Inten -- 18.9086 3.5386 0.0218 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 6 -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 6 -0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 6 6 0.00 -0.04 -0.02 0.00 -0.01 -0.01 -0.00 0.02 0.01 7 6 -0.00 0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 0.01 8 6 -0.00 0.04 -0.02 0.00 -0.01 0.01 0.00 -0.02 0.01 9 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 -0.05 -0.03 10 1 -0.00 0.18 0.10 -0.01 0.59 0.35 -0.01 0.58 0.34 11 1 0.00 -0.39 0.22 -0.00 0.14 -0.08 -0.00 0.18 -0.11 12 1 -0.00 0.00 0.71 0.00 -0.00 0.00 -0.00 0.00 -0.11 13 1 -0.00 0.39 0.22 -0.00 0.14 0.08 0.00 -0.18 -0.11 14 1 0.00 -0.18 0.10 -0.01 0.59 -0.35 0.01 -0.58 0.34 15 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 6 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 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 8 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 1 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 175.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1115.222296 2973.796704 3763.116495 X 0.000000 -0.617304 0.786724 Y 0.000000 0.786724 0.617304 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07767 0.02913 0.02302 Rotational constants (GHZ): 1.61828 0.60688 0.47959 Zero-point vibrational energy 450904.3 (Joules/Mol) 107.76871 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.76 116.13 120.50 144.19 210.51 (Kelvin) 391.00 405.78 564.58 598.08 663.70 726.72 820.42 834.78 862.09 895.16 914.50 967.56 1009.38 1022.34 1108.00 1195.99 1208.23 1326.60 1337.06 1401.15 1435.19 1463.63 1472.98 1477.15 1494.21 1511.47 1591.94 1680.94 1694.41 1706.28 1708.57 1735.58 1802.12 1848.02 1896.46 1911.41 1962.78 1987.93 2101.32 2129.75 2146.32 2207.55 2344.79 2360.03 2543.17 2635.19 4411.19 4419.93 4454.52 4477.79 4556.14 4571.75 4586.71 4613.99 4615.22 Zero-point correction= 0.171740 (Hartree/Particle) Thermal correction to Energy= 0.182243 Thermal correction to Enthalpy= 0.183187 Thermal correction to Gibbs Free Energy= 0.134995 Sum of electronic and zero-point Energies= -591.721872 Sum of electronic and thermal Energies= -591.711370 Sum of electronic and thermal Enthalpies= -591.710426 Sum of electronic and thermal Free Energies= -591.758618 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 114.359 40.281 101.429 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.387 Rotational 0.889 2.981 29.524 Vibrational 112.582 34.320 30.518 Vibration 1 0.595 1.980 5.119 Vibration 2 0.600 1.962 3.873 Vibration 3 0.601 1.960 3.801 Vibration 4 0.604 1.949 3.450 Vibration 5 0.617 1.907 2.720 Vibration 6 0.675 1.725 1.585 Vibration 7 0.681 1.707 1.521 Vibration 8 0.760 1.486 0.991 Vibration 9 0.779 1.436 0.907 Vibration 10 0.819 1.336 0.762 Vibration 11 0.860 1.239 0.646 Vibration 12 0.926 1.096 0.504 Vibration 13 0.937 1.074 0.485 Vibration 14 0.957 1.034 0.451 Q Log10(Q) Ln(Q) Total Bot 0.806924D-62 -62.093167 -142.974801 Total V=0 0.797714D+17 16.901847 38.917941 Vib (Bot) 0.140172D-75 -75.853340 -174.658769 Vib (Bot) 1 0.481876D+01 0.682935 1.572517 Vib (Bot) 2 0.255120D+01 0.406745 0.936564 Vib (Bot) 3 0.245756D+01 0.390505 0.899171 Vib (Bot) 4 0.204774D+01 0.311275 0.716738 Vib (Bot) 5 0.138736D+01 0.142188 0.327401 Vib (Bot) 6 0.710508D+00 -0.148431 -0.341775 Vib (Bot) 7 0.680975D+00 -0.166869 -0.384229 Vib (Bot) 8 0.456732D+00 -0.340339 -0.783659 Vib (Bot) 9 0.423797D+00 -0.372842 -0.858501 Vib (Bot) 10 0.368320D+00 -0.433774 -0.998803 Vib (Bot) 11 0.323914D+00 -0.489571 -1.127278 Vib (Bot) 12 0.269845D+00 -0.568885 -1.309906 Vib (Bot) 13 0.262585D+00 -0.580731 -1.337182 Vib (Bot) 14 0.249414D+00 -0.603080 -1.388643 Vib (V=0) 0.138572D+04 3.141675 7.233973 Vib (V=0) 1 0.534463D+01 0.727918 1.676092 Vib (V=0) 2 0.309974D+01 0.491325 1.131317 Vib (V=0) 3 0.300791D+01 0.478265 1.101246 Vib (V=0) 4 0.260790D+01 0.416291 0.958546 Vib (V=0) 5 0.197471D+01 0.295503 0.680420 Vib (V=0) 6 0.136880D+01 0.136342 0.313938 Vib (V=0) 7 0.134482D+01 0.128665 0.296263 Vib (V=0) 8 0.117720D+01 0.070851 0.163141 Vib (V=0) 9 0.115544D+01 0.062748 0.144483 Vib (V=0) 10 0.112102D+01 0.049611 0.114235 Vib (V=0) 11 0.109575D+01 0.039712 0.091441 Vib (V=0) 12 0.106817D+01 0.028640 0.065946 Vib (V=0) 13 0.106476D+01 0.027251 0.062747 Vib (V=0) 14 0.105875D+01 0.024795 0.057094 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.910430D+08 7.959247 18.326843 Rotational 0.632304D+06 5.800926 13.357125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067401 0.000060997 -0.000014222 2 6 0.000077263 -0.000037617 -0.000078973 3 7 -0.000003651 -0.000000024 -0.000013192 4 6 -0.000001741 -0.000000012 -0.000006290 5 6 -0.000000432 0.000020572 0.000009875 6 6 0.000004684 0.000010628 -0.000001925 7 6 0.000004460 0.000000030 0.000016117 8 6 -0.000004997 -0.000010630 0.000000794 9 6 0.000005467 -0.000020538 0.000008319 10 1 -0.000002521 0.000004398 0.000004267 11 1 -0.000000464 0.000005959 -0.000006111 12 1 -0.000000729 -0.000000005 -0.000002633 13 1 -0.000002738 -0.000005980 -0.000005459 14 1 0.000004360 -0.000004385 0.000002378 15 6 -0.000106907 0.000037419 -0.000028142 16 6 -0.000065065 -0.000060981 0.000022664 17 1 0.000005836 0.000008447 0.000001049 18 1 0.000017291 0.000032840 -0.000012562 19 8 0.000093326 -0.000011443 0.000029041 20 8 -0.000065127 0.000011631 0.000072850 21 1 -0.000021258 -0.000032867 -0.000001773 22 1 -0.000004458 -0.000008437 0.000003929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106907 RMS 0.000032309 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095755 RMS 0.000015243 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00060 0.00397 0.00567 0.00963 0.01662 Eigenvalues --- 0.01665 0.01778 0.01992 0.02220 0.02230 Eigenvalues --- 0.02444 0.02678 0.02870 0.02878 0.03036 Eigenvalues --- 0.03490 0.04022 0.04459 0.04691 0.06771 Eigenvalues --- 0.07012 0.09016 0.09156 0.10924 0.11448 Eigenvalues --- 0.11749 0.12378 0.12704 0.16966 0.18369 Eigenvalues --- 0.18659 0.19618 0.20109 0.21356 0.21765 Eigenvalues --- 0.22290 0.22401 0.25527 0.26800 0.28858 Eigenvalues --- 0.29692 0.33272 0.33498 0.33548 0.33944 Eigenvalues --- 0.34323 0.34648 0.35464 0.35537 0.35817 Eigenvalues --- 0.36078 0.36499 0.37323 0.41178 0.43089 Eigenvalues --- 0.46242 0.46387 0.51002 0.84532 0.85999 Angle between quadratic step and forces= 82.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060779 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.52D-11 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87252 0.00000 0.00000 -0.00000 -0.00000 2.87252 R2 2.89044 -0.00003 0.00000 -0.00017 -0.00017 2.89026 R3 2.06135 0.00004 0.00000 0.00013 0.00013 2.06149 R4 2.06146 -0.00001 0.00000 -0.00003 -0.00003 2.06142 R5 2.65581 -0.00002 0.00000 -0.00005 -0.00005 2.65576 R6 2.27559 0.00010 0.00000 0.00012 0.00012 2.27571 R7 2.70511 0.00002 0.00000 0.00005 0.00005 2.70516 R8 2.65581 -0.00002 0.00000 -0.00005 -0.00005 2.65576 R9 2.63048 0.00002 0.00000 0.00004 0.00004 2.63052 R10 2.63048 0.00002 0.00000 0.00004 0.00004 2.63052 R11 2.62562 0.00000 0.00000 -0.00000 -0.00000 2.62561 R12 2.04297 -0.00000 0.00000 -0.00001 -0.00001 2.04296 R13 2.62834 0.00001 0.00000 0.00002 0.00002 2.62836 R14 2.04692 -0.00001 0.00000 -0.00002 -0.00002 2.04690 R15 2.62834 0.00001 0.00000 0.00002 0.00002 2.62836 R16 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R17 2.62562 0.00000 0.00000 -0.00000 -0.00000 2.62561 R18 2.04692 -0.00001 0.00000 -0.00002 -0.00002 2.04690 R19 2.04297 -0.00000 0.00000 -0.00001 -0.00001 2.04296 R20 2.87252 0.00000 0.00000 -0.00000 -0.00000 2.87252 R21 2.27559 0.00010 0.00000 0.00012 0.00012 2.27571 R22 2.06146 -0.00001 0.00000 -0.00003 -0.00003 2.06142 R23 2.06135 0.00004 0.00000 0.00013 0.00013 2.06149 A1 1.84078 -0.00000 0.00000 0.00000 0.00000 1.84078 A2 1.89333 -0.00001 0.00000 -0.00022 -0.00022 1.89311 A3 1.89074 -0.00000 0.00000 0.00006 0.00006 1.89080 A4 1.98346 0.00000 0.00000 -0.00005 -0.00005 1.98341 A5 1.98365 0.00001 0.00000 0.00022 0.00022 1.98387 A6 1.86858 -0.00000 0.00000 -0.00004 -0.00004 1.86854 A7 1.88772 0.00000 0.00000 0.00002 0.00002 1.88774 A8 2.21119 0.00002 0.00000 0.00006 0.00006 2.21124 A9 2.18428 -0.00002 0.00000 -0.00008 -0.00008 2.18420 A10 2.15771 0.00000 0.00000 0.00002 0.00002 2.15773 A11 1.96777 -0.00001 0.00000 -0.00005 -0.00005 1.96772 A12 2.15771 0.00000 0.00000 0.00002 0.00002 2.15773 A13 2.09028 0.00000 0.00000 0.00002 0.00002 2.09030 A14 2.09028 0.00000 0.00000 0.00002 0.00002 2.09030 A15 2.10263 -0.00001 0.00000 -0.00004 -0.00004 2.10259 A16 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A17 2.09396 0.00000 0.00000 0.00002 0.00002 2.09398 A18 2.10258 -0.00000 0.00000 -0.00004 -0.00004 2.10255 A19 2.10000 0.00000 0.00000 0.00002 0.00002 2.10002 A20 2.08550 -0.00000 0.00000 -0.00004 -0.00004 2.08546 A21 2.09769 0.00000 0.00000 0.00002 0.00002 2.09771 A22 2.09061 -0.00000 0.00000 -0.00003 -0.00003 2.09057 A23 2.09629 0.00000 0.00000 0.00002 0.00002 2.09631 A24 2.09629 0.00000 0.00000 0.00002 0.00002 2.09631 A25 2.10000 0.00000 0.00000 0.00002 0.00002 2.10002 A26 2.09769 0.00000 0.00000 0.00002 0.00002 2.09771 A27 2.08550 -0.00000 0.00000 -0.00004 -0.00004 2.08546 A28 2.08656 0.00000 0.00000 0.00001 0.00001 2.08657 A29 2.09396 0.00000 0.00000 0.00002 0.00002 2.09398 A30 2.10258 -0.00000 0.00000 -0.00004 -0.00004 2.10255 A31 1.88772 0.00000 0.00000 0.00002 0.00002 1.88774 A32 2.18428 -0.00002 0.00000 -0.00008 -0.00008 2.18420 A33 2.21119 0.00002 0.00000 0.00006 0.00006 2.21124 A34 1.84078 -0.00000 0.00000 0.00000 0.00000 1.84078 A35 1.98365 0.00001 0.00000 0.00022 0.00022 1.98387 A36 1.98346 0.00000 0.00000 -0.00005 -0.00005 1.98341 A37 1.89074 -0.00000 0.00000 0.00006 0.00006 1.89080 A38 1.89333 -0.00001 0.00000 -0.00022 -0.00022 1.89311 A39 1.86858 -0.00000 0.00000 -0.00004 -0.00004 1.86854 D1 0.00542 0.00001 0.00000 -0.00055 -0.00055 0.00487 D2 -3.13660 -0.00000 0.00000 -0.00068 -0.00068 -3.13728 D3 2.13627 0.00001 0.00000 -0.00072 -0.00072 2.13555 D4 -1.00574 -0.00000 0.00000 -0.00085 -0.00085 -1.00660 D5 -2.12428 -0.00000 0.00000 -0.00084 -0.00084 -2.12512 D6 1.01690 -0.00001 0.00000 -0.00098 -0.00098 1.01592 D7 -0.00645 -0.00001 0.00000 0.00065 0.00065 -0.00580 D8 2.06214 -0.00000 0.00000 0.00085 0.00085 2.06299 D9 -2.07810 0.00000 0.00000 0.00094 0.00094 -2.07716 D10 -2.07810 0.00000 0.00000 0.00094 0.00094 -2.07716 D11 -0.00952 0.00000 0.00000 0.00114 0.00114 -0.00837 D12 2.13343 0.00001 0.00000 0.00123 0.00123 2.13466 D13 2.06214 -0.00000 0.00000 0.00085 0.00085 2.06299 D14 -2.15246 -0.00000 0.00000 0.00106 0.00106 -2.15140 D15 -0.00952 0.00000 0.00000 0.00114 0.00114 -0.00837 D16 3.13946 -0.00000 0.00000 0.00022 0.00022 3.13967 D17 -0.00214 -0.00000 0.00000 0.00022 0.00022 -0.00192 D18 -0.00173 0.00001 0.00000 0.00035 0.00035 -0.00138 D19 3.13987 0.00001 0.00000 0.00035 0.00035 3.14022 D20 -2.27074 -0.00000 0.00000 -0.00056 -0.00056 -2.27130 D21 0.87085 -0.00000 0.00000 -0.00056 -0.00056 0.87029 D22 0.87085 -0.00000 0.00000 -0.00056 -0.00056 0.87029 D23 -2.27074 -0.00000 0.00000 -0.00056 -0.00056 -2.27130 D24 -0.00214 -0.00000 0.00000 0.00022 0.00022 -0.00192 D25 3.13987 0.00001 0.00000 0.00035 0.00035 3.14022 D26 3.13946 -0.00000 0.00000 0.00022 0.00022 3.13967 D27 -0.00173 0.00001 0.00000 0.00035 0.00035 -0.00138 D28 -3.13875 0.00000 0.00000 0.00003 0.00003 -3.13872 D29 -0.01117 -0.00000 0.00000 -0.00019 -0.00019 -0.01136 D30 0.00284 0.00000 0.00000 0.00003 0.00003 0.00287 D31 3.13042 -0.00000 0.00000 -0.00019 -0.00019 3.13023 D32 -3.13875 0.00000 0.00000 0.00003 0.00003 -3.13872 D33 -0.01117 -0.00000 0.00000 -0.00019 -0.00019 -0.01136 D34 0.00284 0.00000 0.00000 0.00003 0.00003 0.00287 D35 3.13042 -0.00000 0.00000 -0.00019 -0.00019 3.13023 D36 -0.00570 -0.00000 0.00000 -0.00007 -0.00007 -0.00577 D37 3.13701 -0.00000 0.00000 -0.00014 -0.00014 3.13686 D38 -3.13322 0.00000 0.00000 0.00016 0.00016 -3.13306 D39 0.00949 0.00000 0.00000 0.00008 0.00008 0.00957 D40 0.00287 0.00000 0.00000 0.00004 0.00004 0.00291 D41 -3.13872 0.00000 0.00000 0.00004 0.00004 -3.13868 D42 -3.13985 0.00000 0.00000 0.00011 0.00011 -3.13973 D43 0.00175 0.00000 0.00000 0.00011 0.00011 0.00186 D44 0.00287 0.00000 0.00000 0.00004 0.00004 0.00291 D45 -3.13985 0.00000 0.00000 0.00011 0.00011 -3.13973 D46 -3.13872 0.00000 0.00000 0.00004 0.00004 -3.13868 D47 0.00175 0.00000 0.00000 0.00011 0.00011 0.00186 D48 -0.00570 -0.00000 0.00000 -0.00007 -0.00007 -0.00577 D49 -3.13322 0.00000 0.00000 0.00016 0.00016 -3.13306 D50 3.13701 -0.00000 0.00000 -0.00014 -0.00014 3.13686 D51 0.00949 0.00000 0.00000 0.00008 0.00008 0.00957 D52 0.00542 0.00001 0.00000 -0.00055 -0.00055 0.00487 D53 -2.12428 -0.00000 0.00000 -0.00084 -0.00084 -2.12512 D54 2.13627 0.00001 0.00000 -0.00072 -0.00072 2.13555 D55 -3.13660 -0.00000 0.00000 -0.00068 -0.00068 -3.13728 D56 1.01690 -0.00001 0.00000 -0.00098 -0.00098 1.01592 D57 -1.00574 -0.00000 0.00000 -0.00085 -0.00085 -1.00660 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000608 0.001200 YES Predicted change in Energy=-4.589293D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5201 -DE/DX = 0.0 ! ! R2 R(1,16) 1.5295 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R6 R(2,20) 1.2043 -DE/DX = 0.0001 ! ! R7 R(3,4) 1.4315 -DE/DX = 0.0 ! ! R8 R(3,15) 1.4054 -DE/DX = 0.0 ! ! R9 R(4,5) 1.392 -DE/DX = 0.0 ! ! R10 R(4,9) 1.392 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3894 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0811 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0832 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3909 -DE/DX = 0.0 ! ! R16 R(7,12) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.3894 -DE/DX = 0.0 ! ! R18 R(8,11) 1.0832 -DE/DX = 0.0 ! ! R19 R(9,10) 1.0811 -DE/DX = 0.0 ! ! R20 R(15,16) 1.5201 -DE/DX = 0.0 ! ! R21 R(15,19) 1.2043 -DE/DX = 0.0001 ! ! R22 R(16,17) 1.0909 -DE/DX = 0.0 ! ! R23 R(16,18) 1.0909 -DE/DX = 0.0 ! ! A1 A(2,1,16) 105.469 -DE/DX = 0.0 ! ! A2 A(2,1,21) 108.4675 -DE/DX = 0.0 ! ! A3 A(2,1,22) 108.3351 -DE/DX = 0.0 ! ! A4 A(16,1,21) 113.6411 -DE/DX = 0.0 ! ! A5 A(16,1,22) 113.6673 -DE/DX = 0.0 ! ! A6 A(21,1,22) 107.0597 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.1596 -DE/DX = 0.0 ! ! A8 A(1,2,20) 126.6949 -DE/DX = 0.0 ! ! A9 A(3,2,20) 125.1455 -DE/DX = 0.0 ! ! A10 A(2,3,4) 123.6291 -DE/DX = 0.0 ! ! A11 A(2,3,15) 112.7418 -DE/DX = 0.0 ! ! A12 A(4,3,15) 123.6291 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.7651 -DE/DX = 0.0 ! ! A14 A(3,4,9) 119.7651 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.4698 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.5518 -DE/DX = 0.0 ! ! A17 A(4,5,14) 119.9762 -DE/DX = 0.0 ! ! A18 A(6,5,14) 120.467 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.3223 -DE/DX = 0.0 ! ! A20 A(5,6,13) 119.488 -DE/DX = 0.0 ! ! A21 A(7,6,13) 120.1897 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.781 -DE/DX = 0.0 ! ! A23 A(6,7,12) 120.1095 -DE/DX = 0.0 ! ! A24 A(8,7,12) 120.1095 -DE/DX = 0.0 ! ! A25 A(7,8,9) 120.3223 -DE/DX = 0.0 ! ! A26 A(7,8,11) 120.1897 -DE/DX = 0.0 ! ! A27 A(9,8,11) 119.488 -DE/DX = 0.0 ! ! A28 A(4,9,8) 119.5518 -DE/DX = 0.0 ! ! A29 A(4,9,10) 119.9762 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.467 -DE/DX = 0.0 ! ! A31 A(3,15,16) 108.1596 -DE/DX = 0.0 ! ! A32 A(3,15,19) 125.1455 -DE/DX = 0.0 ! ! A33 A(16,15,19) 126.6949 -DE/DX = 0.0 ! ! A34 A(1,16,15) 105.469 -DE/DX = 0.0 ! ! A35 A(1,16,17) 113.6673 -DE/DX = 0.0 ! ! A36 A(1,16,18) 113.6411 -DE/DX = 0.0 ! ! A37 A(15,16,17) 108.3351 -DE/DX = 0.0 ! ! A38 A(15,16,18) 108.4675 -DE/DX = 0.0 ! ! A39 A(17,16,18) 107.0597 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 0.279 -DE/DX = 0.0 ! ! D2 D(16,1,2,20) -179.7528 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) 122.3581 -DE/DX = 0.0 ! ! D4 D(21,1,2,20) -57.6737 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) -121.7602 -DE/DX = 0.0 ! ! D6 D(22,1,2,20) 58.208 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -0.3322 -DE/DX = 0.0 ! ! D8 D(2,1,16,17) 118.2007 -DE/DX = 0.0 ! ! D9 D(2,1,16,18) -119.0127 -DE/DX = 0.0 ! ! D10 D(21,1,16,15) -119.0127 -DE/DX = 0.0 ! ! D11 D(21,1,16,17) -0.4797 -DE/DX = 0.0 ! ! D12 D(21,1,16,18) 122.3068 -DE/DX = 0.0 ! ! D13 D(22,1,16,15) 118.2007 -DE/DX = 0.0 ! ! D14 D(22,1,16,17) -123.2663 -DE/DX = 0.0 ! ! D15 D(22,1,16,18) -0.4797 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 179.8899 -DE/DX = 0.0 ! ! D17 D(1,2,3,15) -0.1101 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -0.0789 -DE/DX = 0.0 ! ! D19 D(20,2,3,15) 179.9211 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -130.1361 -DE/DX = 0.0 ! ! D21 D(2,3,4,9) 49.8639 -DE/DX = 0.0 ! ! D22 D(15,3,4,5) 49.8639 -DE/DX = 0.0 ! ! D23 D(15,3,4,9) -130.1361 -DE/DX = 0.0 ! ! D24 D(2,3,15,16) -0.1101 -DE/DX = 0.0 ! ! D25 D(2,3,15,19) 179.9211 -DE/DX = 0.0 ! ! D26 D(4,3,15,16) 179.8899 -DE/DX = 0.0 ! ! D27 D(4,3,15,19) -0.0789 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) -179.8354 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -0.6508 -DE/DX = 0.0 ! ! D30 D(9,4,5,6) 0.1646 -DE/DX = 0.0 ! ! D31 D(9,4,5,14) 179.3492 -DE/DX = 0.0 ! ! D32 D(3,4,9,8) -179.8354 -DE/DX = 0.0 ! ! D33 D(3,4,9,10) -0.6508 -DE/DX = 0.0 ! ! D34 D(5,4,9,8) 0.1646 -DE/DX = 0.0 ! ! D35 D(5,4,9,10) 179.3492 -DE/DX = 0.0 ! ! D36 D(4,5,6,7) -0.3307 -DE/DX = 0.0 ! ! D37 D(4,5,6,13) 179.7291 -DE/DX = 0.0 ! ! D38 D(14,5,6,7) -179.5111 -DE/DX = 0.0 ! ! D39 D(14,5,6,13) 0.5486 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) 0.1666 -DE/DX = 0.0 ! ! D41 D(5,6,7,12) -179.8334 -DE/DX = 0.0 ! ! D42 D(13,6,7,8) -179.8935 -DE/DX = 0.0 ! ! D43 D(13,6,7,12) 0.1065 -DE/DX = 0.0 ! ! D44 D(6,7,8,9) 0.1666 -DE/DX = 0.0 ! ! D45 D(6,7,8,11) -179.8935 -DE/DX = 0.0 ! ! D46 D(12,7,8,9) -179.8334 -DE/DX = 0.0 ! ! D47 D(12,7,8,11) 0.1065 -DE/DX = 0.0 ! ! D48 D(7,8,9,4) -0.3307 -DE/DX = 0.0 ! ! D49 D(7,8,9,10) -179.5111 -DE/DX = 0.0 ! ! D50 D(11,8,9,4) 179.7291 -DE/DX = 0.0 ! ! D51 D(11,8,9,10) 0.5486 -DE/DX = 0.0 ! ! D52 D(3,15,16,1) 0.279 -DE/DX = 0.0 ! ! D53 D(3,15,16,17) -121.7602 -DE/DX = 0.0 ! ! D54 D(3,15,16,18) 122.3581 -DE/DX = 0.0 ! ! D55 D(19,15,16,1) -179.7528 -DE/DX = 0.0 ! ! D56 D(19,15,16,17) 58.208 -DE/DX = 0.0 ! ! D57 D(19,15,16,18) -57.6737 -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 0.560299D+00 0.142414D+01 0.475041D+01 x -0.149446D+00 -0.379854D+00 -0.126706D+01 y -0.997161D-03 -0.253453D-02 -0.845428D-02 z -0.540000D+00 -0.137254D+01 -0.457831D+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 0.126665D+03 0.187697D+02 0.208842D+02 aniso 0.676709D+02 0.100278D+02 0.111574D+02 xx 0.123817D+03 0.183477D+02 0.204146D+02 yx 0.153491D+02 0.227450D+01 0.253072D+01 yy 0.943433D+02 0.139802D+02 0.155551D+02 zx 0.113611D+02 0.168354D+01 0.187319D+01 zy -0.411747D+01 -0.610146D+00 -0.678879D+00 zz 0.161834D+03 0.239813D+02 0.266828D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 6 -0.76617326 0.00511220 -2.76844791 7 1.44519985 0.00719519 -4.23922082 6 1.44519985 0.00719519 -6.94432597 6 2.91779768 -1.73798663 -8.25017151 6 2.91646134 -1.72634971 -10.87576262 6 1.44519985 0.00719519 -12.19424215 6 -0.02606163 1.74074009 -10.87576262 6 -0.02739797 1.75237701 -8.25017151 1 -1.18044931 3.08821201 -7.22073020 1 -1.17889708 3.09431432 -11.89000909 1 1.44519985 0.00719519 -14.24136167 1 4.06929679 -3.07992394 -11.89000909 1 4.07084902 -3.07382163 -7.22073020 6 3.65657297 0.00927818 -2.76844791 6 2.89039971 0.01439038 0.00000000 1 3.70921962 1.68047853 0.89625947 1 3.72532790 -1.63491623 0.91206329 8 5.77783895 0.00806538 -3.59217330 8 -2.88743924 0.00632500 -3.59217330 1 -0.83492819 1.64930661 0.91206329 1 -0.81881991 -1.66608815 0.89625947 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.560299D+00 0.142414D+01 0.475041D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.560299D+00 0.142414D+01 0.475041D+01 Dipole polarizability, Alpha (dipole orientation). 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IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS, BUT TO BREAK UP BOTH, AND MAKE NEW ONES. -- A. LINCOLN (1848) Job cpu time: 0 days 1 hours 0 minutes 39.9 seconds. Elapsed time: 0 days 1 hours 0 minutes 55.8 seconds. File lengths (MBytes): RWF= 219 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 17:02:34 2024.