Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6308. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2 _endoproduct_b3lypopt_attempt1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultra fine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.35294 1.47059 0. C -2.47615 2.10205 -1.37092 C -2.476 -0.50273 -1.3705 C -2.35283 0.12918 0.00021 H -2.27509 2.10959 0.86493 H -2.27493 -0.50954 0.86533 C -1.32429 1.57897 -2.27217 H -1.34698 2.0333 -3.28039 C -1.32431 0.02024 -2.2721 H -1.34728 -0.43418 -3.28024 H -2.45892 -1.60879 -1.3247 H -2.4593 3.20813 -1.32544 C -3.79233 0.02618 -2.006 H -3.90858 -0.36623 -3.02998 H -4.65372 -0.35625 -1.43018 C -3.7923 1.57272 -2.00647 H -3.90827 1.96453 -3.03071 H -4.65385 1.95549 -1.43111 O -0.02938 1.95172 -1.75283 O -0.02934 -0.35247 -1.75303 C 0.57355 0.79955 -1.13438 H 1.63646 0.79964 -1.41045 H 0.35508 0.79952 -0.05727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5144 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3414 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0782 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5533 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.1071 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5545 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5533 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.1071 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5545 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0782 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1061 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5587 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4441 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.1061 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4441 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1027 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1045 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5465 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.1027 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.1045 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.44 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.6532 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0099 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 126.3369 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.9354 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.2191 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 107.2784 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 110.4257 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0204 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.7082 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.9401 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.2206 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 107.2731 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 110.4218 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0221 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.7095 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.6537 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 126.3375 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.0088 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 112.0454 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.6774 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 111.6767 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 114.255 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 103.8969 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9584 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.6773 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 112.0448 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 111.6765 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 114.2551 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9572 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 103.8991 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 110.3535 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2375 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.899 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.1821 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8283 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.2698 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.9024 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 110.3528 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2366 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8292 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.267 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.182 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.8675 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.8696 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2788 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 107.2915 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 109.7376 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 107.2956 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 109.7441 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0257 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -56.6909 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.2853 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.6565 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 123.2978 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7034 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.3547 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0025 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9912 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9902 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0034 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -178.2327 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 53.7789 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.1418 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -54.5656 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.4459 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 61.5253 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 66.604 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -61.3844 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -177.3051 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7361 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -177.2602 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.363 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.5518 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -60.9723 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -177.3491 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.1088 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.3671 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.0097 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 56.6885 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -123.3056 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.2823 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.7118 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.6606 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.3453 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -53.7582 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 178.2539 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.1608 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.4278 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 54.5843 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -61.5088 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 61.4022 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -66.5857 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 177.3211 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 177.2824 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.3398 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7612 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 60.9907 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 177.3685 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.5304 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.3457 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.0321 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.1332 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) -0.0141 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 126.7363 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -120.1174 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -126.7653 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.015 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 113.1313 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 120.0904 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -113.1593 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) -0.013 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 103.9046 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -135.1363 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -14.8626 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -103.8812 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 14.8849 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 135.1592 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) -0.0167 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 122.2251 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.4949 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -122.2566 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) -0.0147 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 117.2652 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.4622 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -117.296 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) -0.016 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 24.4144 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 138.9517 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -94.1841 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -24.4242 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -138.9587 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 94.1701 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352941 1.470588 0.000000 2 6 0 -2.476149 2.102054 -1.370923 3 6 0 -2.475999 -0.502734 -1.370498 4 6 0 -2.352834 0.129184 0.000208 5 1 0 -2.275090 2.109586 0.864927 6 1 0 -2.274933 -0.509542 0.865331 7 6 0 -1.324285 1.578968 -2.272168 8 1 0 -1.346975 2.033302 -3.280386 9 6 0 -1.324312 0.020235 -2.272095 10 1 0 -1.347281 -0.434183 -3.280239 11 1 0 -2.458920 -1.608793 -1.324696 12 1 0 -2.459300 3.208128 -1.325438 13 6 0 -3.792334 0.026182 -2.005996 14 1 0 -3.908582 -0.366230 -3.029979 15 1 0 -4.653722 -0.356250 -1.430176 16 6 0 -3.792299 1.572720 -2.006470 17 1 0 -3.908265 1.964525 -3.030715 18 1 0 -4.653848 1.955494 -1.431113 19 8 0 -0.029384 1.951716 -1.752833 20 8 0 -0.029340 -0.352468 -1.753033 21 6 0 0.573547 0.799551 -1.134377 22 1 0 1.636456 0.799635 -1.410448 23 1 0 0.355076 0.799519 -0.057273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514384 0.000000 3 C 2.405703 2.604788 0.000000 4 C 1.341404 2.405706 1.514373 0.000000 5 H 1.078183 2.244885 3.444083 2.162354 0.000000 6 H 2.162359 3.444090 2.244862 1.078182 2.619128 7 C 2.496523 1.553271 2.544197 2.885044 3.320685 8 H 3.477003 2.219417 3.369547 3.924247 4.248628 9 C 2.885137 2.544172 1.553305 2.496615 3.887194 10 H 3.924216 3.369322 2.219418 3.477046 4.951161 11 H 3.353899 3.711175 1.107139 2.187965 4.319095 12 H 2.187954 1.107137 3.711173 3.353889 2.457321 13 C 2.860451 2.538682 1.554461 2.471361 3.858082 14 H 3.869715 3.301024 2.196544 3.442066 4.895738 15 H 3.267466 3.284599 2.183460 2.752404 4.123801 16 C 2.471458 1.554466 2.538625 2.860527 3.291667 17 H 3.442127 2.196538 3.300769 3.869669 4.226622 18 H 2.752706 2.183455 3.284750 3.267836 3.309688 19 O 2.950055 2.480951 3.486607 3.434122 3.452649 20 O 3.434498 3.486769 2.480938 2.950333 4.237785 21 C 3.209585 3.324622 3.324369 3.209421 3.718621 22 H 4.284254 4.314091 4.313936 4.284144 4.710997 23 H 2.790514 3.382027 3.381628 2.790238 3.079692 6 7 8 9 10 6 H 0.000000 7 C 3.887095 0.000000 8 H 4.951175 1.106091 0.000000 9 C 3.320811 1.558733 2.251578 0.000000 10 H 4.248761 2.251558 2.467485 1.106064 0.000000 11 H 2.457320 3.513818 4.280888 2.199689 2.537636 12 H 4.319089 2.199709 2.537579 3.513833 4.280685 13 C 3.291508 2.928013 3.410628 2.482333 2.795338 14 H 4.226439 3.322147 3.518848 2.720697 2.574395 15 H 3.309303 3.941975 4.479711 3.454785 3.789638 16 C 3.858167 2.482283 2.795462 2.927751 3.410023 17 H 4.895708 2.720478 2.574349 3.321533 3.517769 18 H 4.124233 3.454726 3.789627 3.941864 4.479197 19 O 4.237342 1.444098 2.018940 2.382665 3.124474 20 O 3.452997 2.382610 3.124239 1.444052 2.018912 21 C 3.718386 2.346023 3.133034 2.345976 3.133114 22 H 4.710847 3.180552 3.730880 3.180573 3.731101 23 H 3.079251 2.886790 3.848072 2.886705 3.848058 11 12 13 14 15 11 H 0.000000 12 H 4.816921 0.000000 13 C 2.217049 3.516379 0.000000 14 H 2.559975 4.216861 1.102743 0.000000 15 H 2.529258 4.187033 1.104451 1.764852 0.000000 16 C 3.516353 2.217036 1.546538 2.195591 2.189769 17 H 4.216599 2.560082 2.195601 2.330755 2.916064 18 H 4.187263 2.529091 2.189736 2.915853 2.311744 19 O 4.331648 2.768705 4.234568 4.695972 5.178351 20 O 2.768517 4.331903 3.790447 4.084030 4.635640 21 C 3.877138 3.877616 4.518710 5.004182 5.361689 22 H 4.751840 4.752187 5.515856 5.893180 6.395530 23 H 3.914703 3.915399 4.647212 5.326794 5.320594 16 17 18 19 20 16 C 0.000000 17 H 1.102741 0.000000 18 H 1.104454 1.764852 0.000000 19 O 3.790448 4.083977 4.635643 0.000000 20 O 4.234435 4.695422 5.178455 2.304184 0.000000 21 C 4.518733 5.003989 5.361895 1.439965 1.439915 22 H 5.515821 5.892891 6.395652 2.054152 2.054162 23 H 4.647357 5.326788 5.320999 2.085735 2.085774 21 22 23 21 C 0.000000 22 H 1.098176 0.000000 23 H 1.099037 1.863603 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.600858 0.670958 1.469647 2 6 0 -0.724066 1.302424 0.098724 3 6 0 -0.723916 -1.302364 0.099149 4 6 0 -0.600751 -0.670446 1.469855 5 1 0 -0.523007 1.309956 2.334574 6 1 0 -0.522850 -1.309172 2.334978 7 6 0 0.427798 0.779338 -0.802521 8 1 0 0.405108 1.233672 -1.810739 9 6 0 0.427771 -0.779395 -0.802448 10 1 0 0.404802 -1.233813 -1.810592 11 1 0 -0.706837 -2.408423 0.144951 12 1 0 -0.707217 2.408498 0.144209 13 6 0 -2.040251 -0.773448 -0.536349 14 1 0 -2.156499 -1.165860 -1.560332 15 1 0 -2.901639 -1.155880 0.039471 16 6 0 -2.040216 0.773090 -0.536823 17 1 0 -2.156182 1.164895 -1.561068 18 1 0 -2.901765 1.155864 0.038534 19 8 0 1.722699 1.152086 -0.283186 20 8 0 1.722743 -1.152098 -0.283386 21 6 0 2.325630 -0.000079 0.335270 22 1 0 3.388539 0.000005 0.059199 23 1 0 2.107159 -0.000111 1.412374 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269268 1.1689666 1.0615384 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135456762208 1.267926944642 2.777230180699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.135456762208 1.267926944642 2.777230180699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.135456762208 1.267926944642 2.777230180699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135456762208 1.267926944642 2.777230180699 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.368285984985 2.461224777036 0.186561161425 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.368285984985 2.461224777036 0.186561161425 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.368285984985 2.461224777036 0.186561161425 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.368285984985 2.461224777036 0.186561161425 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368003163803 -2.461111177227 0.187364295031 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.368003163803 -2.461111177227 0.187364295031 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.368003163803 -2.461111177227 0.187364295031 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368003163803 -2.461111177227 0.187364295031 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.135254889932 -1.266959248941 2.777623243735 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.135254889932 -1.266959248941 2.777623243735 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.135254889932 -1.266959248941 2.777623243735 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.135254889932 -1.266959248941 2.777623243735 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.988339536589 2.475458145043 4.411705335637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.988339536589 2.475458145043 4.411705335637 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.988043490835 -2.473976481967 4.412468784995 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.988043490835 -2.473976481967 4.412468784995 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.808421389277 1.472735211075 -1.516545067208 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.808421389277 1.472735211075 -1.516545067208 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.808421389277 1.472735211075 -1.516545067208 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.808421389277 1.472735211075 -1.516545067208 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.765543614558 2.331302049489 -3.421800969453 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.765543614558 2.331302049489 -3.421800969453 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.808369985041 -1.472843273209 -1.516407117200 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.808369985041 -1.472843273209 -1.516407117200 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.808369985041 -1.472843273209 -1.516407117200 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.808369985041 -1.472843273209 -1.516407117200 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.764964754239 -2.331568837439 -3.421523179712 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.764964754239 -2.331568837439 -3.421523179712 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.335728801980 -4.551259778222 0.273917531370 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.335728801980 -4.551259778222 0.273917531370 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.336445718568 4.551401715617 0.272515354579 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.336445718568 4.551401715617 0.272515354579 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.855515683439 -1.461604467643 -1.013552882965 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.855515683439 -1.461604467643 -1.013552882965 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.855515683439 -1.461604467643 -1.013552882965 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.855515683439 -1.461604467643 -1.013552882965 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -4.075192663010 -2.203155650440 -2.948600317696 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -4.075192663010 -2.203155650440 -2.948600317696 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483303191225 -2.184296001199 0.074589218873 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483303191225 -2.184296001199 0.074589218873 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.855449164381 1.460928806449 -1.014448613152 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.855449164381 1.460928806449 -1.014448613152 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.855449164381 1.460928806449 -1.014448613152 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.855449164381 1.460928806449 -1.014448613152 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -4.074593049180 2.201332982336 -2.949991156130 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -4.074593049180 2.201332982336 -2.949991156130 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483540730726 2.184267048174 0.072818545487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483540730726 2.184267048174 0.072818545487 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.255429739737 2.177126530621 -0.535144145985 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.255429739737 2.177126530621 -0.535144145985 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.255429739737 2.177126530621 -0.535144145985 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.255429739737 2.177126530621 -0.535144145985 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.255512323547 -2.177150189166 -0.535522091212 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.255512323547 -2.177150189166 -0.535522091212 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.255512323547 -2.177150189166 -0.535522091212 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.255512323547 -2.177150189166 -0.535522091212 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.394803924676 -0.000149926892 0.633568319254 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.394803924676 -0.000149926892 0.633568319254 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.394803924676 -0.000149926892 0.633568319254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.394803924676 -0.000149926892 0.633568319254 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.403410838876 0.000008549867 0.111869736023 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.403410838876 0.000008549867 0.111869736023 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 3.981953566691 -0.000210344640 2.668999895890 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 3.981953566691 -0.000210344640 2.668999895890 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3942627096 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.580891212 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 8.74D-02 8.01D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.06D-02 5.20D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.30D-04 1.72D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.47D-07 6.98D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.76D-10 1.75D-06. 54 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.66D-13 4.92D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.18D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 9.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14339 -19.14337 -10.27060 -10.23984 -10.23966 Alpha occ. eigenvalues -- -10.19464 -10.19461 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18335 -1.06223 -0.97499 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74901 -0.74085 -0.63566 -0.60870 -0.59304 Alpha occ. eigenvalues -- -0.59199 -0.52571 -0.49654 -0.49608 -0.47690 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41246 -0.39981 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37523 -0.34914 -0.34170 Alpha occ. eigenvalues -- -0.31703 -0.30649 -0.30442 -0.26332 -0.25404 Alpha occ. eigenvalues -- -0.23230 Alpha virt. eigenvalues -- 0.01465 0.07641 0.09036 0.11845 0.12091 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15924 0.16033 Alpha virt. eigenvalues -- 0.16433 0.18110 0.18348 0.19329 0.20299 Alpha virt. eigenvalues -- 0.20975 0.22031 0.22513 0.23266 0.23915 Alpha virt. eigenvalues -- 0.25363 0.28705 0.30580 0.34318 0.40799 Alpha virt. eigenvalues -- 0.41237 0.48275 0.50693 0.52659 0.53343 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56512 0.58066 0.59860 Alpha virt. eigenvalues -- 0.60459 0.61549 0.63634 0.64230 0.65559 Alpha virt. eigenvalues -- 0.68560 0.68664 0.70674 0.73101 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80418 0.81912 0.82140 0.84075 Alpha virt. eigenvalues -- 0.84227 0.85030 0.85277 0.85970 0.86769 Alpha virt. eigenvalues -- 0.88537 0.89103 0.90076 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94734 0.95284 0.97225 0.98334 1.01664 Alpha virt. eigenvalues -- 1.06264 1.10887 1.11574 1.14436 1.17300 Alpha virt. eigenvalues -- 1.19063 1.21363 1.26270 1.28299 1.30349 Alpha virt. eigenvalues -- 1.39414 1.39420 1.47806 1.48992 1.50922 Alpha virt. eigenvalues -- 1.58530 1.62196 1.64343 1.68472 1.70446 Alpha virt. eigenvalues -- 1.70814 1.71071 1.74898 1.75291 1.76025 Alpha virt. eigenvalues -- 1.80418 1.82718 1.83031 1.86332 1.86746 Alpha virt. eigenvalues -- 1.92178 1.95437 1.96247 1.96579 1.98461 Alpha virt. eigenvalues -- 2.02642 2.03324 2.05958 2.06118 2.10108 Alpha virt. eigenvalues -- 2.10348 2.13526 2.20949 2.21995 2.22749 Alpha virt. eigenvalues -- 2.24041 2.27070 2.29009 2.30058 2.36055 Alpha virt. eigenvalues -- 2.39370 2.40474 2.43587 2.43877 2.46794 Alpha virt. eigenvalues -- 2.47786 2.54222 2.59413 2.61436 2.65745 Alpha virt. eigenvalues -- 2.66297 2.69371 2.69575 2.70085 2.74808 Alpha virt. eigenvalues -- 2.77582 2.84215 2.86883 2.89206 2.92711 Alpha virt. eigenvalues -- 2.97413 3.13477 4.00063 4.17352 4.18046 Alpha virt. eigenvalues -- 4.26863 4.30014 4.42953 4.43192 4.56432 Alpha virt. eigenvalues -- 4.56629 4.71901 4.98231 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14339 -19.14337 -10.27060 -10.23984 -10.23966 1 1 C 1S -0.00002 0.00000 -0.00006 -0.00012 -0.00021 2 2S -0.00005 -0.00004 -0.00013 -0.00026 -0.00058 3 2PX -0.00002 0.00004 -0.00006 -0.00001 0.00004 4 2PY 0.00002 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 -0.00001 0.00002 0.00016 0.00024 6 3S 0.00028 0.00009 0.00100 -0.00008 0.00293 7 3PX 0.00004 0.00000 0.00004 -0.00002 0.00005 8 3PY -0.00009 -0.00001 0.00010 -0.00041 -0.00226 9 3PZ -0.00015 -0.00013 -0.00053 -0.00038 -0.00103 10 4XX -0.00004 0.00002 -0.00011 -0.00009 -0.00017 11 4YY -0.00003 0.00003 -0.00005 -0.00008 -0.00020 12 4ZZ -0.00002 0.00001 -0.00002 -0.00008 -0.00015 13 4XY -0.00001 0.00001 0.00001 -0.00006 -0.00009 14 4XZ 0.00000 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 16 2 C 1S 0.00000 0.00002 0.00005 0.00132 0.00134 17 2S -0.00001 0.00009 0.00020 -0.00023 -0.00047 18 2PX -0.00001 0.00007 -0.00003 -0.00007 0.00021 19 2PY 0.00001 -0.00002 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00002 0.00000 -0.00001 -0.00030 21 3S -0.00013 0.00005 -0.00135 0.00336 0.00611 22 3PX -0.00002 -0.00040 -0.00021 0.00178 0.00278 23 3PY 0.00007 0.00014 0.00074 -0.00047 -0.00163 24 3PZ -0.00008 -0.00025 -0.00046 -0.00054 -0.00020 25 4XX -0.00002 0.00000 0.00001 -0.00021 -0.00012 26 4YY -0.00002 0.00003 0.00002 -0.00012 -0.00021 27 4ZZ 0.00000 0.00003 0.00004 -0.00025 -0.00026 28 4XY 0.00000 0.00003 0.00003 -0.00002 -0.00008 29 4XZ -0.00001 0.00001 -0.00003 0.00006 0.00006 30 4YZ 0.00001 0.00000 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00002 0.00000 0.00005 0.00135 -0.00131 32 2S 0.00009 0.00002 0.00020 -0.00024 0.00046 33 2PX 0.00007 0.00001 -0.00003 -0.00007 -0.00021 34 2PY 0.00002 -0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00000 0.00000 -0.00001 0.00030 36 3S 0.00009 -0.00011 -0.00135 0.00350 -0.00603 37 3PX -0.00037 -0.00013 -0.00021 0.00184 -0.00274 38 3PY -0.00012 -0.00011 -0.00075 0.00050 -0.00162 39 3PZ -0.00021 -0.00015 -0.00046 -0.00055 0.00019 40 4XX 0.00001 -0.00002 0.00001 -0.00022 0.00012 41 4YY 0.00003 -0.00001 0.00002 -0.00013 0.00021 42 4ZZ 0.00002 0.00001 0.00004 -0.00025 0.00025 43 4XY -0.00003 -0.00001 -0.00003 0.00002 -0.00008 44 4XZ 0.00002 -0.00001 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00000 -0.00002 -0.00006 -0.00012 0.00021 47 2S -0.00003 -0.00006 -0.00013 -0.00028 0.00057 48 2PX 0.00004 -0.00001 -0.00006 0.00000 -0.00004 49 2PY -0.00003 -0.00003 -0.00004 -0.00007 -0.00006 50 2PZ -0.00002 0.00001 0.00002 0.00017 -0.00024 51 3S 0.00001 0.00029 0.00100 -0.00001 -0.00293 52 3PX -0.00001 0.00004 0.00004 -0.00002 -0.00005 53 3PY -0.00001 0.00009 -0.00010 0.00046 -0.00225 54 3PZ -0.00008 -0.00018 -0.00053 -0.00040 0.00102 55 4XX 0.00003 -0.00004 -0.00011 -0.00009 0.00016 56 4YY 0.00003 -0.00002 -0.00005 -0.00009 0.00020 57 4ZZ 0.00002 -0.00002 -0.00002 -0.00008 0.00015 58 4XY -0.00002 0.00001 -0.00001 0.00007 -0.00009 59 4XZ -0.00002 -0.00001 0.00001 -0.00008 0.00011 60 4YZ 0.00000 0.00000 0.00003 0.00003 0.00008 61 5 H 1S 0.00001 0.00000 0.00001 0.00009 0.00009 62 2S 0.00004 0.00008 0.00000 0.00026 0.00062 63 6 H 1S 0.00000 0.00001 0.00001 0.00009 -0.00009 64 2S 0.00006 0.00006 0.00000 0.00028 -0.00062 65 7 C 1S -0.00001 0.00000 -0.00021 0.69425 0.71048 66 2S 0.00001 0.00016 -0.00042 0.03465 0.03683 67 2PX -0.00008 0.00030 -0.00001 0.00037 0.00025 68 2PY -0.00002 0.00013 0.00015 -0.00010 0.00003 69 2PZ -0.00004 0.00011 -0.00003 0.00038 0.00046 70 3S 0.00057 -0.00181 0.00126 -0.01035 -0.02569 71 3PX 0.00063 -0.00136 0.00063 0.00022 0.00000 72 3PY -0.00001 -0.00047 -0.00049 -0.00078 0.00484 73 3PZ 0.00028 -0.00028 0.00088 -0.00153 -0.00471 74 4XX -0.00008 0.00023 0.00008 -0.00607 -0.00592 75 4YY -0.00007 0.00007 -0.00008 -0.00633 -0.00584 76 4ZZ -0.00002 0.00005 -0.00008 -0.00600 -0.00576 77 4XY -0.00001 0.00010 -0.00004 0.00005 -0.00001 78 4XZ -0.00002 0.00008 0.00013 0.00006 0.00004 79 4YZ 0.00000 0.00005 -0.00001 -0.00012 0.00001 80 8 H 1S -0.00001 0.00011 0.00005 -0.00020 0.00013 81 2S 0.00006 0.00008 0.00024 0.00149 0.00099 82 9 C 1S 0.00000 -0.00001 -0.00021 0.71013 -0.69461 83 2S 0.00015 0.00006 -0.00042 0.03547 -0.03604 84 2PX 0.00031 0.00001 -0.00001 0.00037 -0.00024 85 2PY -0.00013 -0.00002 -0.00015 0.00010 0.00003 86 2PZ 0.00012 -0.00001 -0.00003 0.00039 -0.00045 87 3S -0.00190 0.00002 0.00127 -0.01093 0.02545 88 3PX -0.00149 0.00021 0.00063 0.00022 0.00001 89 3PY 0.00044 0.00014 0.00049 0.00067 0.00485 90 3PZ -0.00035 0.00019 0.00088 -0.00164 0.00468 91 4XX 0.00024 -0.00001 0.00008 -0.00620 0.00578 92 4YY 0.00009 -0.00005 -0.00008 -0.00646 0.00570 93 4ZZ 0.00006 -0.00001 -0.00008 -0.00613 0.00562 94 4XY -0.00009 -0.00002 0.00004 -0.00005 -0.00001 95 4XZ 0.00008 0.00001 0.00013 0.00006 -0.00004 96 4YZ -0.00005 -0.00002 0.00001 0.00012 0.00001 97 10 H 1S 0.00011 0.00002 0.00005 -0.00019 -0.00013 98 2S 0.00006 0.00008 0.00024 0.00151 -0.00096 99 11 H 1S 0.00002 0.00000 0.00001 -0.00017 0.00015 100 2S -0.00006 -0.00003 -0.00021 0.00005 -0.00002 101 12 H 1S 0.00000 0.00002 0.00001 -0.00017 -0.00015 102 2S -0.00001 -0.00007 -0.00021 0.00004 0.00002 103 13 C 1S 0.00003 0.00000 -0.00001 -0.00007 0.00007 104 2S 0.00014 0.00001 -0.00005 -0.00017 0.00019 105 2PX 0.00004 0.00000 0.00001 -0.00011 0.00014 106 2PY 0.00001 0.00002 -0.00002 -0.00002 -0.00004 107 2PZ -0.00002 0.00000 0.00004 0.00008 -0.00002 108 3S -0.00082 0.00001 0.00020 0.00045 -0.00042 109 3PX -0.00050 0.00005 0.00024 0.00041 -0.00082 110 3PY -0.00002 0.00011 0.00011 -0.00009 0.00040 111 3PZ 0.00010 -0.00006 -0.00002 -0.00040 0.00079 112 4XX 0.00002 0.00001 0.00003 0.00001 0.00000 113 4YY 0.00005 0.00001 -0.00002 -0.00005 0.00008 114 4ZZ 0.00005 0.00002 -0.00001 -0.00005 0.00008 115 4XY 0.00001 0.00002 0.00001 -0.00002 -0.00003 116 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S 0.00007 -0.00001 -0.00003 -0.00005 0.00010 119 2S 0.00005 0.00000 0.00000 -0.00037 0.00049 120 15 H 1S 0.00000 0.00001 0.00002 0.00000 -0.00003 121 2S -0.00014 0.00003 0.00009 0.00042 -0.00059 122 16 C 1S 0.00000 0.00003 -0.00001 -0.00007 -0.00007 123 2S -0.00003 0.00014 -0.00005 -0.00016 -0.00019 124 2PX -0.00001 0.00004 0.00001 -0.00010 -0.00014 125 2PY -0.00002 -0.00001 0.00002 0.00002 -0.00004 126 2PZ 0.00001 -0.00002 0.00004 0.00008 0.00002 127 3S 0.00024 -0.00078 0.00020 0.00045 0.00043 128 3PX 0.00019 -0.00046 0.00024 0.00040 0.00083 129 3PY -0.00011 -0.00001 -0.00011 0.00008 0.00040 130 3PZ -0.00008 0.00008 -0.00002 -0.00039 -0.00080 131 4XX 0.00000 0.00002 0.00003 0.00001 0.00000 132 4YY 0.00000 0.00005 -0.00002 -0.00005 -0.00009 133 4ZZ 0.00000 0.00006 -0.00001 -0.00005 -0.00008 134 4XY -0.00001 -0.00001 -0.00001 0.00002 -0.00003 135 4XZ 0.00001 -0.00001 0.00002 -0.00004 -0.00005 136 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 137 17 H 1S -0.00003 0.00006 -0.00003 -0.00005 -0.00010 138 2S -0.00001 0.00005 0.00000 -0.00036 -0.00050 139 18 H 1S 0.00001 0.00000 0.00002 0.00000 0.00003 140 2S 0.00007 -0.00012 0.00009 0.00041 0.00060 141 19 O 1S -0.14563 0.98197 -0.00010 -0.00006 -0.00018 142 2S -0.00373 0.02543 -0.00015 -0.00011 -0.00066 143 2PX 0.00005 -0.00034 -0.00009 0.00008 0.00006 144 2PY 0.00013 -0.00077 0.00002 0.00000 0.00002 145 2PZ 0.00000 0.00012 -0.00005 0.00006 -0.00001 146 3S -0.00195 0.01298 0.00201 0.00116 0.00550 147 3PX 0.00018 -0.00036 0.00064 -0.00059 -0.00152 148 3PY -0.00007 -0.00045 -0.00003 0.00035 -0.00063 149 3PZ 0.00002 -0.00010 0.00033 -0.00035 -0.00001 150 4XX 0.00122 -0.00813 -0.00025 -0.00036 -0.00056 151 4YY 0.00116 -0.00819 -0.00052 -0.00003 -0.00048 152 4ZZ 0.00121 -0.00811 -0.00010 -0.00017 -0.00041 153 4XY -0.00001 0.00000 0.00015 -0.00008 -0.00009 154 4XZ -0.00002 -0.00003 -0.00016 -0.00019 -0.00027 155 4YZ -0.00001 0.00003 0.00023 0.00000 -0.00009 156 20 O 1S 0.98197 0.14563 -0.00010 -0.00007 0.00018 157 2S 0.02542 0.00381 -0.00015 -0.00013 0.00066 158 2PX -0.00034 -0.00005 -0.00009 0.00008 -0.00006 159 2PY 0.00078 0.00010 -0.00002 0.00000 0.00002 160 2PZ 0.00011 0.00003 -0.00005 0.00006 0.00001 161 3S 0.01299 0.00190 0.00201 0.00128 -0.00547 162 3PX -0.00040 0.00007 0.00064 -0.00062 0.00150 163 3PY 0.00041 0.00020 0.00003 -0.00033 -0.00064 164 3PZ -0.00010 0.00000 0.00033 -0.00035 0.00000 165 4XX -0.00814 -0.00119 -0.00025 -0.00037 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0.00693 118 14 H 1S 0.52933 119 2S 0.33567 120 15 H 1S 0.52800 121 2S 0.32798 122 16 C 1S 1.99223 123 2S 0.67954 124 2PX 0.69434 125 2PY 0.68501 126 2PZ 0.71117 127 3S 0.59788 128 3PX 0.29528 129 3PY 0.27088 130 3PZ 0.32295 131 4XX 0.00115 132 4YY -0.00241 133 4ZZ 0.00519 134 4XY 0.00706 135 4XZ 0.00730 136 4YZ 0.00693 137 17 H 1S 0.52933 138 2S 0.33567 139 18 H 1S 0.52800 140 2S 0.32798 141 19 O 1S 1.99239 142 2S 0.89556 143 2PX 0.87871 144 2PY 0.95690 145 2PZ 1.06411 146 3S 1.03005 147 3PX 0.48980 148 3PY 0.57317 149 3PZ 0.63224 150 4XX 0.00533 151 4YY -0.00317 152 4ZZ -0.01073 153 4XY 0.00715 154 4XZ 0.00326 155 4YZ 0.00529 156 20 O 1S 1.99239 157 2S 0.89556 158 2PX 0.87869 159 2PY 0.95696 160 2PZ 1.06411 161 3S 1.03002 162 3PX 0.48975 163 3PY 0.57318 164 3PZ 0.63223 165 4XX 0.00533 166 4YY -0.00318 167 4ZZ -0.01073 168 4XY 0.00715 169 4XZ 0.00326 170 4YZ 0.00529 171 21 C 1S 1.99201 172 2S 0.71262 173 2PX 0.71779 174 2PY 0.52615 175 2PZ 0.72059 176 3S 0.46064 177 3PX 0.23974 178 3PY 0.11450 179 3PZ 0.23544 180 4XX 0.01268 181 4YY 0.00214 182 4ZZ 0.01380 183 4XY 0.01653 184 4XZ 0.00732 185 4YZ 0.01947 186 22 H 1S 0.53927 187 2S 0.31522 188 23 H 1S 0.53952 189 2S 0.32553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.947621 0.358583 -0.042523 0.660052 0.369103 -0.046763 2 C 0.358583 5.078288 0.006085 -0.042515 -0.044140 0.005173 3 C -0.042523 0.006085 5.078290 0.358601 0.005173 -0.044143 4 C 0.660052 -0.042515 0.358601 4.947636 -0.046762 0.369103 5 H 0.369103 -0.044140 0.005173 -0.046762 0.589120 -0.006059 6 H -0.046763 0.005173 -0.044143 0.369103 -0.006059 0.589125 7 C -0.026566 0.340599 -0.047077 -0.027342 0.002318 0.000099 8 H 0.005472 -0.057031 0.002813 0.000678 -0.000168 0.000017 9 C -0.027351 -0.047075 0.340602 -0.026558 0.000099 0.002319 10 H 0.000678 0.002811 -0.057028 0.005470 0.000017 -0.000168 11 H 0.005949 0.000119 0.369025 -0.036212 -0.000128 -0.005897 12 H -0.036212 0.369028 0.000119 0.005949 -0.005897 -0.000128 13 C -0.031482 -0.043305 0.324309 -0.031785 -0.000074 0.003128 14 H 0.000990 0.001165 -0.035457 0.005334 0.000019 -0.000189 15 H 0.002186 0.001582 -0.025621 -0.004830 -0.000019 0.000596 16 C -0.031770 0.324314 -0.043303 -0.031490 0.003128 -0.000074 17 H 0.005332 -0.035465 0.001161 0.000990 -0.000189 0.000019 18 H -0.004829 -0.025615 0.001586 0.002185 0.000595 -0.000019 19 O 0.005850 -0.050815 0.000024 -0.001083 0.000197 -0.000030 20 O -0.001081 0.000029 -0.050811 0.005842 -0.000030 0.000197 21 C -0.000445 -0.000434 -0.000439 -0.000442 -0.000156 -0.000157 22 H 0.000435 -0.000393 -0.000393 0.000435 -0.000003 -0.000003 23 H 0.001984 0.002877 0.002877 0.001994 0.000417 0.000418 7 8 9 10 11 12 1 C -0.026566 0.005472 -0.027351 0.000678 0.005949 -0.036212 2 C 0.340599 -0.057031 -0.047075 0.002811 0.000119 0.369028 3 C -0.047077 0.002813 0.340602 -0.057028 0.369025 0.000119 4 C -0.027342 0.000678 -0.026558 0.005470 -0.036212 0.005949 5 H 0.002318 -0.000168 0.000099 0.000017 -0.000128 -0.005897 6 H 0.000099 0.000017 0.002319 -0.000168 -0.005897 -0.000128 7 C 4.900725 0.365946 0.324451 -0.032257 0.005010 -0.035641 8 H 0.365946 0.615786 -0.032261 -0.004909 -0.000145 -0.003873 9 C 0.324451 -0.032261 4.900707 0.365949 -0.035648 0.005010 10 H -0.032257 -0.004909 0.365949 0.615763 -0.003871 -0.000145 11 H 0.005010 -0.000145 -0.035648 -0.003871 0.604998 0.000002 12 H -0.035641 -0.003873 0.005010 -0.000145 0.000002 0.604999 13 C -0.015257 0.000281 -0.036224 0.000327 -0.035477 0.005142 14 H 0.001406 -0.000350 -0.004649 0.005101 -0.001912 -0.000145 15 H 0.000212 0.000020 0.003856 -0.000217 -0.002446 -0.000131 16 C -0.036229 0.000325 -0.015263 0.000281 0.005143 -0.035482 17 H -0.004649 0.005102 0.001408 -0.000351 -0.000145 -0.001909 18 H 0.003856 -0.000217 0.000212 0.000020 -0.000131 -0.002448 19 O 0.239127 -0.042980 -0.036106 0.002222 -0.000059 0.000562 20 O -0.036118 0.002221 0.239138 -0.042977 0.000564 -0.000059 21 C -0.054753 0.006335 -0.054751 0.006336 -0.000357 -0.000357 22 H 0.003500 0.000139 0.003502 0.000139 -0.000002 -0.000002 23 H 0.000778 -0.000474 0.000773 -0.000474 0.000106 0.000105 13 14 15 16 17 18 1 C -0.031482 0.000990 0.002186 -0.031770 0.005332 -0.004829 2 C -0.043305 0.001165 0.001582 0.324314 -0.035465 -0.025615 3 C 0.324309 -0.035457 -0.025621 -0.043303 0.001161 0.001586 4 C -0.031785 0.005334 -0.004830 -0.031490 0.000990 0.002185 5 H -0.000074 0.000019 -0.000019 0.003128 -0.000189 0.000595 6 H 0.003128 -0.000189 0.000596 -0.000074 0.000019 -0.000019 7 C -0.015257 0.001406 0.000212 -0.036229 -0.004649 0.003856 8 H 0.000281 -0.000350 0.000020 0.000325 0.005102 -0.000217 9 C -0.036224 -0.004649 0.003856 -0.015263 0.001408 0.000212 10 H 0.000327 0.005101 -0.000217 0.000281 -0.000351 0.000020 11 H -0.035477 -0.001912 -0.002446 0.005143 -0.000145 -0.000131 12 H 0.005142 -0.000145 -0.000131 -0.035482 -0.001909 -0.002448 13 C 5.119565 0.360637 0.365778 0.350663 -0.033265 -0.031502 14 H 0.360637 0.608070 -0.037340 -0.033268 -0.008949 0.004490 15 H 0.365778 -0.037340 0.590330 -0.031500 0.004491 -0.010914 16 C 0.350663 -0.033268 -0.031500 5.119581 0.360643 0.365774 17 H -0.033265 -0.008949 0.004491 0.360643 0.608064 -0.037339 18 H -0.031502 0.004490 -0.010914 0.365774 -0.037339 0.590332 19 O 0.000216 0.000001 0.000001 0.002984 0.000057 -0.000063 20 O 0.002984 0.000057 -0.000063 0.000216 0.000001 0.000001 21 C -0.000067 -0.000004 0.000002 -0.000067 -0.000004 0.000002 22 H 0.000013 0.000000 0.000000 0.000013 0.000000 0.000000 23 H -0.000109 -0.000003 0.000002 -0.000109 -0.000003 0.000002 19 20 21 22 23 1 C 0.005850 -0.001081 -0.000445 0.000435 0.001984 2 C -0.050815 0.000029 -0.000434 -0.000393 0.002877 3 C 0.000024 -0.050811 -0.000439 -0.000393 0.002877 4 C -0.001083 0.005842 -0.000442 0.000435 0.001994 5 H 0.000197 -0.000030 -0.000156 -0.000003 0.000417 6 H -0.000030 0.000197 -0.000157 -0.000003 0.000418 7 C 0.239127 -0.036118 -0.054753 0.003500 0.000778 8 H -0.042980 0.002221 0.006335 0.000139 -0.000474 9 C -0.036106 0.239138 -0.054751 0.003502 0.000773 10 H 0.002222 -0.042977 0.006336 0.000139 -0.000474 11 H -0.000059 0.000564 -0.000357 -0.000002 0.000106 12 H 0.000562 -0.000059 -0.000357 -0.000002 0.000105 13 C 0.000216 0.002984 -0.000067 0.000013 -0.000109 14 H 0.000001 0.000057 -0.000004 0.000000 -0.000003 15 H 0.000001 -0.000063 0.000002 0.000000 0.000002 16 C 0.002984 0.000216 -0.000067 0.000013 -0.000109 17 H 0.000057 0.000001 -0.000004 0.000000 -0.000003 18 H -0.000063 0.000001 0.000002 0.000000 0.000002 19 O 8.276401 -0.048541 0.254581 -0.033384 -0.049108 20 O -0.048541 8.276320 0.254610 -0.033384 -0.049100 21 C 0.254581 0.254610 4.664970 0.363689 0.353335 22 H -0.033384 -0.033384 0.363689 0.608228 -0.058039 23 H -0.049108 -0.049100 0.353335 -0.058039 0.656795 Mulliken charges: 1 1 C -0.115213 2 C -0.143866 3 C -0.143870 4 C -0.115246 5 H 0.133439 6 H 0.133436 7 C 0.127864 8 H 0.137274 9 C 0.127859 10 H 0.137284 11 H 0.131517 12 H 0.131516 13 C -0.274496 14 H 0.134998 15 H 0.144024 16 C -0.274512 17 H 0.135003 18 H 0.144022 19 O -0.520055 20 O -0.520017 21 C 0.208573 22 H 0.145510 23 H 0.134957 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018226 2 C -0.012350 3 C -0.012353 4 C 0.018190 7 C 0.265138 9 C 0.265142 13 C 0.004526 16 C 0.004513 19 O -0.520055 20 O -0.520017 21 C 0.489040 APT charges: 1 1 C -0.508149 2 C -0.518898 3 C -0.518876 4 C -0.508219 5 H 0.548957 6 H 0.548938 7 C -0.313590 8 H 0.479057 9 C -0.313541 10 H 0.479052 11 H 0.501476 12 H 0.501511 13 C -0.980944 14 H 0.449689 15 H 0.535978 16 C -0.980968 17 H 0.449639 18 H 0.536013 19 O -0.391328 20 O -0.391325 21 C -0.527471 22 H 0.641597 23 H 0.281401 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.040808 2 C -0.017387 3 C -0.017400 4 C 0.040719 7 C 0.165468 9 C 0.165511 13 C 0.004723 16 C 0.004685 19 O -0.391328 20 O -0.391325 21 C 0.395527 Electronic spatial extent (au): = 1341.5860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7071 Y= -0.0003 Z= 0.1972 Tot= 1.7185 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1526 YY= -66.7136 ZZ= -61.9966 XY= -0.0005 XZ= 2.0717 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1983 YY= -1.7593 ZZ= 2.9577 XY= -0.0005 XZ= 2.0717 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7890 YYY= 0.0014 ZZZ= -1.9834 XYY= -6.9868 XXY= 0.0001 XXZ= 3.6017 XZZ= 5.4071 YZZ= -0.0007 YYZ= 1.8675 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8295 YYYY= -449.8780 ZZZZ= -349.8742 XXXY= -0.0012 XXXZ= 5.3513 YYYX= -0.0038 YYYZ= 0.0029 ZZZX= -2.1468 ZZZY= 0.0008 XXYY= -251.4254 XXZZ= -221.3337 YYZZ= -127.8384 XXYZ= -0.0017 YYXZ= -1.2567 ZZXY= 0.0019 N-N= 6.733942627096D+02 E-N=-2.512006914857D+03 KE= 4.958018744295D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143387 29.026936 2 O -19.143373 29.026891 3 O -10.270600 15.889596 4 O -10.239836 15.887619 5 O -10.239657 15.895893 6 O -10.194635 15.894945 7 O -10.194608 15.886119 8 O -10.189201 15.882903 9 O -10.189010 15.889559 10 O -10.184184 15.875340 11 O -10.183349 15.888555 12 O -1.062232 2.255749 13 O -0.974994 2.721630 14 O -0.862050 1.367244 15 O -0.749318 1.502981 16 O -0.749007 1.588040 17 O -0.740847 1.500467 18 O -0.635662 1.702870 19 O -0.608696 1.633289 20 O -0.593038 1.371602 21 O -0.591987 1.505000 22 O -0.525706 0.966541 23 O -0.496537 1.162449 24 O -0.496076 1.535523 25 O -0.476895 1.404495 26 O -0.461095 1.153835 27 O -0.430332 1.516218 28 O -0.424518 1.176335 29 O -0.412457 1.269289 30 O -0.399811 1.305194 31 O -0.388175 1.491355 32 O -0.380018 1.268862 33 O -0.375235 1.496375 34 O -0.349135 1.575623 35 O -0.341701 1.545977 36 O -0.317027 2.237200 37 O -0.306494 1.454193 38 O -0.304420 1.567271 39 O -0.263325 1.625736 40 O -0.254039 2.189670 41 O -0.232305 1.765569 42 V 0.014645 1.386287 43 V 0.076411 0.914667 44 V 0.090357 1.350479 45 V 0.118447 0.915340 46 V 0.120905 1.818225 47 V 0.138050 1.110633 48 V 0.138631 1.074432 49 V 0.140885 1.174270 50 V 0.159238 1.440259 51 V 0.160335 1.268303 52 V 0.164331 1.640025 53 V 0.181104 1.309766 54 V 0.183475 1.195689 55 V 0.193291 1.293712 56 V 0.202986 1.864731 57 V 0.209749 1.605935 58 V 0.220305 1.615831 59 V 0.225126 1.275543 60 V 0.232663 2.130643 61 V 0.239147 1.404482 62 V 0.253629 1.723397 63 V 0.287051 2.018651 64 V 0.305805 2.090106 65 V 0.343182 1.933178 66 V 0.407988 2.414223 67 V 0.412371 1.914283 68 V 0.482751 1.607581 69 V 0.506934 2.122214 70 V 0.526595 1.946950 71 V 0.533433 1.863392 72 V 0.535174 2.535656 73 V 0.560524 2.156406 74 V 0.565119 2.152057 75 V 0.580659 1.930708 76 V 0.598600 2.466375 77 V 0.604590 2.212063 78 V 0.615489 2.524665 79 V 0.636342 2.137608 80 V 0.642299 2.751885 81 V 0.655593 2.567113 82 V 0.685604 2.595731 83 V 0.686640 2.198479 84 V 0.706739 2.310165 85 V 0.731010 2.093281 86 V 0.748731 2.239117 87 V 0.792497 2.422618 88 V 0.804181 2.459033 89 V 0.819122 2.390424 90 V 0.821402 2.793026 91 V 0.840752 2.596900 92 V 0.842274 2.616804 93 V 0.850301 2.702136 94 V 0.852766 2.619170 95 V 0.859697 2.396257 96 V 0.867693 2.727292 97 V 0.885369 2.435782 98 V 0.891030 2.855339 99 V 0.900763 2.620546 100 V 0.915168 2.574268 101 V 0.933406 2.637221 102 V 0.947339 2.710485 103 V 0.952837 2.742714 104 V 0.972252 2.645972 105 V 0.983344 2.472607 106 V 1.016639 2.588742 107 V 1.062641 2.431495 108 V 1.108872 2.953473 109 V 1.115740 2.581963 110 V 1.144360 2.618144 111 V 1.173001 2.460653 112 V 1.190634 2.700269 113 V 1.213632 2.298610 114 V 1.262703 2.375952 115 V 1.282990 2.652933 116 V 1.303494 2.449138 117 V 1.394140 2.948819 118 V 1.394203 2.892899 119 V 1.478056 2.625325 120 V 1.489925 2.640428 121 V 1.509222 2.693424 122 V 1.585300 2.838597 123 V 1.621959 2.816928 124 V 1.643431 2.805894 125 V 1.684720 2.915514 126 V 1.704455 2.920831 127 V 1.708141 3.022892 128 V 1.710705 3.001354 129 V 1.748981 3.081541 130 V 1.752909 3.012585 131 V 1.760254 3.011985 132 V 1.804180 3.119868 133 V 1.827184 3.128787 134 V 1.830312 3.007369 135 V 1.863322 3.133785 136 V 1.867463 3.528727 137 V 1.921778 3.403067 138 V 1.954368 3.383294 139 V 1.962470 3.270947 140 V 1.965791 3.689100 141 V 1.984609 3.644603 142 V 2.026419 3.627273 143 V 2.033240 3.577254 144 V 2.059578 3.697288 145 V 2.061183 3.435478 146 V 2.101080 3.471474 147 V 2.103483 3.448341 148 V 2.135265 3.676439 149 V 2.209488 3.850253 150 V 2.219954 3.608427 151 V 2.227493 3.694076 152 V 2.240406 3.929525 153 V 2.270700 3.666127 154 V 2.290088 3.603376 155 V 2.300585 3.685825 156 V 2.360552 3.795224 157 V 2.393699 3.832549 158 V 2.404738 3.766944 159 V 2.435872 3.868893 160 V 2.438773 3.878610 161 V 2.467939 3.905388 162 V 2.477857 3.933274 163 V 2.542216 4.019758 164 V 2.594126 4.087556 165 V 2.614356 4.250000 166 V 2.657452 4.208791 167 V 2.662973 4.129104 168 V 2.693707 4.168723 169 V 2.695746 4.199909 170 V 2.700849 4.188502 171 V 2.748082 4.371874 172 V 2.775822 4.305696 173 V 2.842147 4.448569 174 V 2.868827 4.656265 175 V 2.892063 4.605558 176 V 2.927109 4.640348 177 V 2.974130 4.520219 178 V 3.134772 5.056614 179 V 4.000633 10.711203 180 V 4.173517 10.585930 181 V 4.180458 10.210082 182 V 4.268634 10.215732 183 V 4.300145 10.339521 184 V 4.429531 10.540654 185 V 4.431925 10.746036 186 V 4.564321 10.571583 187 V 4.566287 10.657385 188 V 4.719011 11.136252 189 V 4.982314 11.914932 Total kinetic energy from orbitals= 4.958018744295D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.711 -0.002 144.742 5.642 -0.002 126.456 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000462038 -0.003051751 -0.006791198 2 6 -0.001110393 0.001539275 -0.004334953 3 6 -0.001112007 -0.001545460 -0.004346469 4 6 0.000467105 0.003049863 -0.006788909 5 1 0.000520779 -0.000144452 0.007334753 6 1 0.000523157 0.000147620 0.007336383 7 6 0.013457832 0.006326623 0.003694595 8 1 -0.006653856 -0.005525248 0.005109564 9 6 0.013438213 -0.006306120 0.003720342 10 1 -0.006649113 0.005516744 0.005099092 11 1 0.000209609 0.008754432 -0.001310250 12 1 0.000214338 -0.008754101 -0.001310852 13 6 -0.008716804 -0.008358204 -0.000705843 14 1 0.001659808 0.000835299 0.002904500 15 1 0.005080955 0.001275771 -0.003088349 16 6 -0.008733496 0.008359516 -0.000692732 17 1 0.001660170 -0.000832879 0.002905016 18 1 0.005081123 -0.001275109 -0.003089231 19 8 0.002048305 -0.012062663 0.005402757 20 8 0.002068920 0.012038410 0.005407437 21 6 -0.020129208 0.000024904 -0.023179569 22 1 -0.001501163 -0.000006584 0.008223624 23 1 0.007713689 -0.000005887 -0.001499708 ------------------------------------------------------------------- Cartesian Forces: Max 0.023179569 RMS 0.006498476 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014005692 RMS 0.002961715 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00146 0.00300 0.00656 0.01075 0.01355 Eigenvalues --- 0.01934 0.02161 0.02586 0.02588 0.03347 Eigenvalues --- 0.03463 0.04000 0.04057 0.04093 0.04365 Eigenvalues --- 0.04525 0.04829 0.05572 0.06115 0.06522 Eigenvalues --- 0.06964 0.07023 0.07849 0.07893 0.08050 Eigenvalues --- 0.08632 0.08913 0.09701 0.10033 0.10051 Eigenvalues --- 0.10590 0.10697 0.10999 0.11421 0.12104 Eigenvalues --- 0.16662 0.16857 0.19303 0.19981 0.21988 Eigenvalues --- 0.22288 0.23708 0.24255 0.25187 0.25366 Eigenvalues --- 0.26715 0.27641 0.28235 0.29806 0.31391 Eigenvalues --- 0.31428 0.31473 0.31642 0.31718 0.31790 Eigenvalues --- 0.32386 0.32664 0.32737 0.34154 0.37666 Eigenvalues --- 0.37816 0.37891 0.52221 RFO step: Lambda=-8.76131362D-03 EMin= 1.46444164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03107194 RMS(Int)= 0.00090499 Iteration 2 RMS(Cart)= 0.00081454 RMS(Int)= 0.00032974 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00032974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86177 -0.00009 0.00000 -0.00535 -0.00549 2.85628 R2 2.53489 -0.00477 0.00000 -0.00508 -0.00541 2.52947 R3 2.03747 0.00584 0.00000 0.01528 0.01528 2.05275 R4 2.93526 -0.00284 0.00000 -0.00818 -0.00808 2.92717 R5 2.09219 -0.00880 0.00000 -0.02548 -0.02548 2.06670 R6 2.93752 0.00091 0.00000 0.00492 0.00493 2.94244 R7 2.86175 -0.00008 0.00000 -0.00533 -0.00547 2.85628 R8 2.93532 -0.00285 0.00000 -0.00824 -0.00814 2.92718 R9 2.09219 -0.00880 0.00000 -0.02548 -0.02548 2.06670 R10 2.93750 0.00091 0.00000 0.00492 0.00493 2.94244 R11 2.03747 0.00584 0.00000 0.01528 0.01528 2.05275 R12 2.09021 -0.00679 0.00000 -0.01785 -0.01785 2.07236 R13 2.94558 -0.00411 0.00000 -0.00940 -0.00945 2.93613 R14 2.72895 -0.00609 0.00000 -0.03336 -0.03345 2.69550 R15 2.09016 -0.00678 0.00000 -0.01780 -0.01780 2.07235 R16 2.72886 -0.00607 0.00000 -0.03328 -0.03337 2.69550 R17 2.08388 -0.00317 0.00000 -0.00982 -0.00982 2.07407 R18 2.08711 -0.00601 0.00000 -0.01942 -0.01942 2.06769 R19 2.92253 0.00291 0.00000 0.01541 0.01544 2.93797 R20 2.08388 -0.00317 0.00000 -0.00981 -0.00981 2.07407 R21 2.08712 -0.00602 0.00000 -0.01942 -0.01942 2.06769 R22 2.72114 -0.01401 0.00000 -0.05288 -0.05260 2.66853 R23 2.72105 -0.01400 0.00000 -0.05279 -0.05251 2.66854 R24 2.07525 -0.00352 0.00000 -0.00359 -0.00359 2.07166 R25 2.07688 -0.00300 0.00000 0.00006 0.00006 2.07694 A1 2.00108 -0.00009 0.00000 -0.00350 -0.00348 1.99759 A2 2.07711 0.00460 0.00000 0.04040 0.04039 2.11750 A3 2.20499 -0.00451 0.00000 -0.03690 -0.03691 2.16809 A4 1.90128 -0.00120 0.00000 -0.00153 -0.00141 1.89987 A5 1.95859 0.00058 0.00000 0.00711 0.00701 1.96560 A6 1.87236 0.00145 0.00000 0.01447 0.01451 1.88688 A7 1.92729 -0.00052 0.00000 -0.00976 -0.00983 1.91747 A8 1.85041 0.00147 0.00000 0.00205 0.00191 1.85232 A9 1.94968 -0.00170 0.00000 -0.01189 -0.01190 1.93778 A10 1.90136 -0.00120 0.00000 -0.00155 -0.00143 1.89993 A11 1.95862 0.00058 0.00000 0.00709 0.00699 1.96561 A12 1.87227 0.00145 0.00000 0.01449 0.01454 1.88681 A13 1.92722 -0.00052 0.00000 -0.00971 -0.00978 1.91744 A14 1.85043 0.00147 0.00000 0.00204 0.00190 1.85233 A15 1.94970 -0.00169 0.00000 -0.01190 -0.01191 1.93779 A16 2.00109 -0.00009 0.00000 -0.00351 -0.00349 1.99759 A17 2.20500 -0.00451 0.00000 -0.03691 -0.03691 2.16809 A18 2.07710 0.00461 0.00000 0.04041 0.04041 2.11750 A19 1.95556 -0.00292 0.00000 -0.04133 -0.04274 1.91282 A20 1.91423 0.00013 0.00000 -0.00233 -0.00240 1.91183 A21 1.94913 0.00291 0.00000 0.03370 0.03374 1.98287 A22 1.99413 -0.00024 0.00000 -0.02797 -0.02923 1.96490 A23 1.81334 0.00195 0.00000 0.04827 0.04902 1.86236 A24 1.83187 -0.00146 0.00000 -0.00291 -0.00318 1.82869 A25 1.91423 0.00013 0.00000 -0.00231 -0.00238 1.91185 A26 1.95555 -0.00292 0.00000 -0.04134 -0.04275 1.91280 A27 1.94912 0.00291 0.00000 0.03373 0.03377 1.98289 A28 1.99413 -0.00024 0.00000 -0.02797 -0.02922 1.96490 A29 1.83185 -0.00146 0.00000 -0.00289 -0.00317 1.82868 A30 1.81338 0.00194 0.00000 0.04823 0.04897 1.86235 A31 1.92603 -0.00037 0.00000 -0.01181 -0.01184 1.91419 A32 1.90655 0.00021 0.00000 -0.00060 -0.00055 1.90600 A33 1.91810 -0.00160 0.00000 -0.00840 -0.00844 1.90966 A34 1.85323 -0.00006 0.00000 0.00917 0.00913 1.86235 A35 1.93432 0.00068 0.00000 0.00182 0.00172 1.93604 A36 1.92457 0.00121 0.00000 0.01042 0.01037 1.93494 A37 1.91816 -0.00160 0.00000 -0.00844 -0.00848 1.90968 A38 1.92602 -0.00037 0.00000 -0.01184 -0.01186 1.91416 A39 1.90654 0.00021 0.00000 -0.00056 -0.00051 1.90603 A40 1.93433 0.00068 0.00000 0.00180 0.00170 1.93603 A41 1.92452 0.00121 0.00000 0.01048 0.01043 1.93495 A42 1.85323 -0.00006 0.00000 0.00917 0.00912 1.86234 A43 1.90010 -0.00073 0.00000 -0.00473 -0.00445 1.89564 A44 1.90013 -0.00074 0.00000 -0.00480 -0.00452 1.89561 A45 1.85491 0.00457 0.00000 0.02612 0.02575 1.88066 A46 1.87259 0.00104 0.00000 0.02547 0.02450 1.89709 A47 1.91528 0.00087 0.00000 0.01546 0.01491 1.93019 A48 1.87266 0.00103 0.00000 0.02539 0.02442 1.89708 A49 1.91540 0.00086 0.00000 0.01536 0.01481 1.93021 A50 2.02503 -0.00735 0.00000 -0.09767 -0.09756 1.92747 D1 -0.98944 -0.00082 0.00000 -0.00671 -0.00666 -0.99610 D2 -3.12912 0.00029 0.00000 0.00201 0.00214 -3.12697 D3 1.00630 0.00104 0.00000 0.00242 0.00245 1.00875 D4 2.15195 -0.00089 0.00000 -0.00670 -0.00671 2.14525 D5 0.01228 0.00022 0.00000 0.00202 0.00210 0.01438 D6 -2.13549 0.00098 0.00000 0.00242 0.00241 -2.13309 D7 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D8 3.14144 -0.00007 0.00000 0.00000 -0.00006 3.14138 D9 -3.14142 0.00007 0.00000 -0.00003 0.00003 -3.14139 D10 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D11 -3.11075 -0.00160 0.00000 -0.06370 -0.06306 3.10938 D12 0.93862 0.00086 0.00000 0.00705 0.00697 0.94559 D13 -1.08458 0.00085 0.00000 -0.00785 -0.00793 -1.09251 D14 -0.95235 -0.00202 0.00000 -0.06225 -0.06168 -1.01403 D15 3.09702 0.00044 0.00000 0.00849 0.00835 3.10536 D16 1.07382 0.00043 0.00000 -0.00641 -0.00655 1.06727 D17 1.16246 -0.00346 0.00000 -0.08081 -0.08024 1.08222 D18 -1.07136 -0.00101 0.00000 -0.01006 -0.01022 -1.08158 D19 -3.09456 -0.00101 0.00000 -0.02497 -0.02511 -3.11967 D20 -0.95532 -0.00018 0.00000 -0.00016 -0.00021 -0.95553 D21 -3.09377 0.00029 0.00000 0.01111 0.01096 -3.08281 D22 1.15825 0.00045 0.00000 0.00713 0.00702 1.16527 D23 1.07428 -0.00015 0.00000 0.00594 0.00610 1.08038 D24 -1.06417 0.00032 0.00000 0.01722 0.01727 -1.04690 D25 -3.09533 0.00048 0.00000 0.01323 0.01333 -3.08200 D26 -3.10859 -0.00081 0.00000 -0.01136 -0.01123 -3.11981 D27 1.03615 -0.00034 0.00000 -0.00008 -0.00006 1.03609 D28 -0.99501 -0.00019 0.00000 -0.00407 -0.00400 -0.99901 D29 0.98940 0.00083 0.00000 0.00675 0.00670 0.99610 D30 -2.15209 0.00089 0.00000 0.00675 0.00676 -2.14533 D31 3.12907 -0.00028 0.00000 -0.00195 -0.00208 3.12699 D32 -0.01242 -0.00022 0.00000 -0.00195 -0.00203 -0.01445 D33 -1.00637 -0.00104 0.00000 -0.00236 -0.00239 -1.00876 D34 2.13533 -0.00098 0.00000 -0.00236 -0.00234 2.13299 D35 -0.93826 -0.00086 0.00000 -0.00714 -0.00706 -0.94531 D36 3.11112 0.00160 0.00000 0.06360 0.06296 -3.10910 D37 1.08491 -0.00085 0.00000 0.00781 0.00788 1.09280 D38 -3.09670 -0.00044 0.00000 -0.00857 -0.00842 -3.10512 D39 0.95268 0.00202 0.00000 0.06217 0.06160 1.01428 D40 -1.07353 -0.00043 0.00000 0.00638 0.00652 -1.06701 D41 1.07167 0.00100 0.00000 0.00998 0.01014 1.08181 D42 -1.16214 0.00346 0.00000 0.08072 0.08016 -1.08198 D43 3.09484 0.00101 0.00000 0.02493 0.02508 3.11991 D44 3.09416 -0.00029 0.00000 -0.01117 -0.01102 3.08314 D45 -1.15785 -0.00045 0.00000 -0.00719 -0.00708 -1.16493 D46 0.95576 0.00017 0.00000 0.00003 0.00008 0.95584 D47 1.06449 -0.00032 0.00000 -0.01725 -0.01731 1.04718 D48 3.09566 -0.00048 0.00000 -0.01327 -0.01336 3.08230 D49 -1.07391 0.00014 0.00000 -0.00604 -0.00621 -1.08012 D50 -1.03578 0.00034 0.00000 0.00001 -0.00001 -1.03579 D51 0.99540 0.00019 0.00000 0.00400 0.00393 0.99933 D52 3.10901 0.00081 0.00000 0.01122 0.01109 3.12010 D53 -0.00025 0.00000 0.00000 0.00006 0.00006 -0.00019 D54 2.21197 -0.00401 0.00000 -0.07947 -0.07920 2.13277 D55 -2.09644 -0.00267 0.00000 -0.03693 -0.03686 -2.13331 D56 -2.21247 0.00401 0.00000 0.07958 0.07931 -2.13316 D57 -0.00026 0.00000 0.00000 0.00005 0.00005 -0.00021 D58 1.97451 0.00134 0.00000 0.04259 0.04239 2.01690 D59 2.09597 0.00267 0.00000 0.03699 0.03693 2.13290 D60 -1.97500 -0.00134 0.00000 -0.04253 -0.04233 -2.01733 D61 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00022 D62 1.81348 0.00153 0.00000 0.02860 0.02846 1.84194 D63 -2.35857 0.00076 0.00000 0.02637 0.02720 -2.33137 D64 -0.25940 0.00074 0.00000 0.01550 0.01525 -0.24415 D65 -1.81307 -0.00154 0.00000 -0.02866 -0.02853 -1.84160 D66 0.25979 -0.00073 0.00000 -0.01553 -0.01528 0.24451 D67 2.35897 -0.00076 0.00000 -0.02641 -0.02724 2.33173 D68 -0.00029 0.00000 0.00000 0.00008 0.00008 -0.00021 D69 2.13323 -0.00109 0.00000 -0.01937 -0.01936 2.11387 D70 -2.10303 0.00000 0.00000 -0.00049 -0.00043 -2.10347 D71 -2.13378 0.00110 0.00000 0.01946 0.01946 -2.11432 D72 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D73 2.04666 0.00109 0.00000 0.01889 0.01894 2.06560 D74 2.10246 0.00000 0.00000 0.00059 0.00053 2.10300 D75 -2.04720 -0.00109 0.00000 -0.01886 -0.01891 -2.06611 D76 -0.00028 0.00000 0.00000 0.00002 0.00002 -0.00026 D77 0.42611 0.00031 0.00000 -0.01825 -0.01819 0.40793 D78 2.42517 0.00413 0.00000 0.03504 0.03566 2.46083 D79 -1.64382 -0.00377 0.00000 -0.05947 -0.05983 -1.70366 D80 -0.42628 -0.00030 0.00000 0.01827 0.01820 -0.40808 D81 -2.42529 -0.00414 0.00000 -0.03508 -0.03570 -2.46099 D82 1.64358 0.00378 0.00000 0.05956 0.05992 1.70349 Item Value Threshold Converged? Maximum Force 0.014006 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.172146 0.001800 NO RMS Displacement 0.031210 0.001200 NO Predicted change in Energy=-4.864064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369789 1.469147 0.012604 2 6 0 -2.480690 2.094612 -1.358915 3 6 0 -2.480554 -0.495305 -1.358503 4 6 0 -2.369683 0.130608 0.012814 5 1 0 -2.297250 2.080217 0.907763 6 1 0 -2.297082 -0.480170 0.908167 7 6 0 -1.317538 1.576449 -2.240938 8 1 0 -1.405148 1.997465 -3.249749 9 6 0 -1.317557 0.022717 -2.240822 10 1 0 -1.405387 -0.398451 -3.249548 11 1 0 -2.462953 -1.588293 -1.324703 12 1 0 -2.463254 3.187613 -1.325450 13 6 0 -3.790657 0.022114 -2.022110 14 1 0 -3.867006 -0.370177 -3.044310 15 1 0 -4.651654 -0.367432 -1.470606 16 6 0 -3.790651 1.576821 -2.022520 17 1 0 -3.866743 1.968563 -3.044950 18 1 0 -4.651788 1.966672 -1.471449 19 8 0 -0.026569 1.940260 -1.755498 20 8 0 -0.026489 -0.341041 -1.755612 21 6 0 0.577453 0.799603 -1.182643 22 1 0 1.643100 0.799643 -1.439968 23 1 0 0.446171 0.799556 -0.091444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511479 0.000000 3 C 2.398182 2.589917 0.000000 4 C 1.338539 2.398182 1.511479 0.000000 5 H 1.086268 2.274134 3.435531 2.146429 0.000000 6 H 2.146430 3.435532 2.274134 1.086268 2.560387 7 C 2.489418 1.548993 2.534455 2.876954 3.335856 8 H 3.442760 2.177494 3.308657 3.880696 4.252952 9 C 2.877026 2.534440 1.548998 2.489475 3.886732 10 H 3.880674 3.308494 2.177479 3.442786 4.921630 11 H 3.338415 3.683107 1.093653 2.179971 4.297596 12 H 2.179966 1.093653 3.683107 3.338411 2.498224 13 C 2.872774 2.539900 1.557070 2.484322 3.879460 14 H 3.869043 3.292053 2.186287 3.440751 4.907896 15 H 3.283267 3.284391 2.177750 2.766943 4.146185 16 C 2.484386 1.557073 2.539877 2.872850 3.327193 17 H 3.440774 2.186263 3.291849 3.869004 4.254376 18 H 2.767212 2.177774 3.284561 3.283622 3.349238 19 O 2.973014 2.490745 3.480176 3.448471 3.502647 20 O 3.448829 3.480356 2.490768 2.973271 4.255868 21 C 3.250099 3.325712 3.325526 3.249967 3.778053 22 H 4.319894 4.323096 4.322968 4.319793 4.762150 23 H 2.896345 3.442408 3.442067 2.896100 3.188239 6 7 8 9 10 6 H 0.000000 7 C 3.886651 0.000000 8 H 4.921635 1.096644 0.000000 9 C 3.335940 1.553732 2.219287 0.000000 10 H 4.253045 2.219288 2.395916 1.096643 0.000000 11 H 2.498231 3.488131 4.205047 2.178661 2.497839 12 H 4.297592 2.178677 2.497792 3.488136 4.204889 13 C 3.327098 2.929191 3.331631 2.482752 2.715325 14 H 4.254273 3.306743 3.421795 2.701787 2.470322 15 H 3.348923 3.935533 4.392937 3.444075 3.701871 16 C 3.879548 2.482739 2.715448 2.929008 3.331183 17 H 4.907878 2.701599 2.470269 3.306250 3.420948 18 H 4.146596 3.444069 3.701887 3.935479 4.392557 19 O 4.255447 1.426398 2.033848 2.362025 3.098853 20 O 3.502951 2.362016 3.098670 1.426395 2.033838 21 C 3.777864 2.305313 3.104594 2.305288 3.104687 22 H 4.762006 3.163915 3.741911 3.163933 3.742096 23 H 3.187845 2.886964 3.851917 2.886874 3.851896 11 12 13 14 15 11 H 0.000000 12 H 4.775907 0.000000 13 C 2.200587 3.502531 0.000000 14 H 2.532237 4.193193 1.097549 0.000000 15 H 2.510419 4.177142 1.094175 1.758472 0.000000 16 C 3.502525 2.200578 1.554707 2.200155 2.196829 17 H 4.192983 2.532301 2.200149 2.338739 2.924298 18 H 4.177357 2.510318 2.196835 2.924147 2.334105 19 O 4.309553 2.770968 4.233052 4.663487 5.176681 20 O 2.770862 4.309787 3.791024 4.051069 4.634013 21 C 3.868630 3.868964 4.515482 4.958569 5.365488 22 H 4.751337 4.751595 5.519888 5.856933 6.402104 23 H 3.960525 3.961104 4.720445 5.356416 5.408491 16 17 18 19 20 16 C 0.000000 17 H 1.097549 0.000000 18 H 1.094175 1.758466 0.000000 19 O 3.791003 4.050978 4.634008 0.000000 20 O 4.233007 4.663069 5.176840 2.281302 0.000000 21 C 4.515506 4.958380 5.365671 1.412127 1.412129 22 H 5.519875 5.856681 6.402231 2.046549 2.046539 23 H 4.720578 5.356399 5.408860 2.072141 2.072155 21 22 23 21 C 0.000000 22 H 1.096276 0.000000 23 H 1.099068 1.803096 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.623706 0.669504 1.477921 2 6 0 -0.728252 1.294978 0.105907 3 6 0 -0.728103 -1.294939 0.106300 4 6 0 -0.623592 -0.669036 1.478121 5 1 0 -0.555320 1.280567 2.373411 6 1 0 -0.555138 -1.279821 2.373797 7 6 0 0.438979 0.776829 -0.770719 8 1 0 0.356044 1.197852 -1.779922 9 6 0 0.438969 -0.776903 -0.770614 10 1 0 0.355818 -1.198064 -1.779740 11 1 0 -0.710652 -2.387927 0.140173 12 1 0 -0.710977 2.387979 0.139462 13 6 0 -2.035118 -0.777523 -0.563368 14 1 0 -2.106727 -1.169805 -1.585914 15 1 0 -2.898661 -1.167078 -0.015864 16 6 0 -2.035120 0.777185 -0.563766 17 1 0 -2.106474 1.168934 -1.586535 18 1 0 -2.898804 1.167027 -0.016690 19 8 0 1.727682 1.140644 -0.279297 20 8 0 1.727776 -1.140658 -0.279428 21 6 0 2.329049 -0.000014 0.296342 22 1 0 3.395878 0.000034 0.043959 23 1 0 2.192711 -0.000071 1.386921 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0413852 1.1655843 1.0625906 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 675.3646651223 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endoproduct_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000002 0.002308 -0.000004 Ang= -0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585624604 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099739 0.000306595 -0.000341230 2 6 -0.000520688 -0.000578857 -0.000353884 3 6 -0.000521413 0.000577814 -0.000355024 4 6 -0.000099236 -0.000306513 -0.000341048 5 1 0.000028250 -0.000110765 0.000412329 6 1 0.000029505 0.000110953 0.000412319 7 6 0.001183104 0.000952659 0.000439667 8 1 -0.000962932 -0.000798944 -0.000287380 9 6 0.001184355 -0.000952438 0.000442162 10 1 -0.000960851 0.000798202 -0.000286882 11 1 0.000182852 -0.000101940 0.000070445 12 1 0.000184616 0.000101949 0.000069782 13 6 -0.000506837 -0.000607273 -0.000184511 14 1 0.000295913 0.000089093 -0.000013146 15 1 0.000054867 -0.000122115 0.000067146 16 6 -0.000508466 0.000607953 -0.000182571 17 1 0.000295080 -0.000088392 -0.000012668 18 1 0.000055114 0.000121714 0.000067931 19 8 -0.000271733 0.001024146 0.000216710 20 8 -0.000271548 -0.001021744 0.000218269 21 6 0.000348282 -0.000001383 -0.000800411 22 1 0.000245166 -0.000000375 0.000474765 23 1 0.000636340 -0.000000338 0.000267229 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184355 RMS 0.000482753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000804221 RMS 0.000219407 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.73D-03 DEPred=-4.86D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9665D-01 Trust test= 9.73D-01 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.00300 0.00656 0.01075 0.01354 Eigenvalues --- 0.01934 0.02160 0.02588 0.02606 0.03346 Eigenvalues --- 0.03461 0.04017 0.04057 0.04093 0.04364 Eigenvalues --- 0.04525 0.04828 0.05583 0.06112 0.06520 Eigenvalues --- 0.06963 0.07020 0.07848 0.07937 0.08124 Eigenvalues --- 0.08640 0.08911 0.09694 0.10023 0.10047 Eigenvalues --- 0.10552 0.10691 0.10956 0.11421 0.12099 Eigenvalues --- 0.16672 0.16850 0.19300 0.19977 0.21987 Eigenvalues --- 0.22294 0.23706 0.24256 0.25180 0.25362 Eigenvalues --- 0.26702 0.27963 0.28230 0.29770 0.31380 Eigenvalues --- 0.31428 0.31473 0.31680 0.31718 0.31790 Eigenvalues --- 0.32386 0.32665 0.32765 0.34228 0.37725 Eigenvalues --- 0.37891 0.38129 0.52265 RFO step: Lambda=-1.19645492D-04 EMin= 1.46442416D-03 Quartic linear search produced a step of 0.06623. Iteration 1 RMS(Cart)= 0.00991115 RMS(Int)= 0.00008028 Iteration 2 RMS(Cart)= 0.00009167 RMS(Int)= 0.00003307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85553 R2 2.52947 0.00025 -0.00036 0.00066 0.00026 2.52974 R3 2.05275 0.00028 0.00101 -0.00026 0.00076 2.05350 R4 2.92717 0.00017 -0.00054 0.00100 0.00047 2.92765 R5 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R6 2.94244 0.00007 0.00033 -0.00003 0.00030 2.94274 R7 2.85628 0.00008 -0.00036 -0.00038 -0.00076 2.85552 R8 2.92718 0.00017 -0.00054 0.00099 0.00046 2.92765 R9 2.06670 0.00011 -0.00169 0.00227 0.00059 2.06729 R10 2.94244 0.00007 0.00033 -0.00003 0.00030 2.94273 R11 2.05275 0.00028 0.00101 -0.00026 0.00075 2.05350 R12 2.07236 0.00003 -0.00118 0.00189 0.00070 2.07306 R13 2.93613 0.00032 -0.00063 0.00057 -0.00005 2.93608 R14 2.69550 0.00046 -0.00222 -0.00043 -0.00265 2.69285 R15 2.07235 0.00003 -0.00118 0.00189 0.00071 2.07306 R16 2.69550 0.00046 -0.00221 -0.00042 -0.00264 2.69286 R17 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R18 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 R19 2.93797 0.00029 0.00102 0.00132 0.00236 2.94033 R20 2.07407 -0.00004 -0.00065 0.00045 -0.00020 2.07387 R21 2.06769 0.00003 -0.00129 0.00120 -0.00009 2.06760 R22 2.66853 0.00080 -0.00348 0.00669 0.00322 2.67176 R23 2.66854 0.00080 -0.00348 0.00668 0.00322 2.67176 R24 2.07166 0.00013 -0.00024 0.00087 0.00064 2.07230 R25 2.07694 0.00019 0.00000 0.00121 0.00121 2.07815 A1 1.99759 -0.00005 -0.00023 -0.00003 -0.00026 1.99733 A2 2.11750 0.00036 0.00268 0.00053 0.00321 2.12071 A3 2.16809 -0.00031 -0.00244 -0.00050 -0.00295 2.16514 A4 1.89987 0.00004 -0.00009 -0.00024 -0.00031 1.89956 A5 1.96560 0.00006 0.00046 -0.00120 -0.00075 1.96485 A6 1.88688 0.00006 0.00096 0.00173 0.00269 1.88957 A7 1.91747 -0.00012 -0.00065 -0.00073 -0.00139 1.91608 A8 1.85232 0.00007 0.00013 -0.00113 -0.00102 1.85130 A9 1.93778 -0.00010 -0.00079 0.00158 0.00080 1.93857 A10 1.89993 0.00004 -0.00009 -0.00030 -0.00038 1.89956 A11 1.96561 0.00006 0.00046 -0.00121 -0.00076 1.96485 A12 1.88681 0.00006 0.00096 0.00179 0.00276 1.88957 A13 1.91744 -0.00012 -0.00065 -0.00071 -0.00136 1.91608 A14 1.85233 0.00007 0.00013 -0.00114 -0.00103 1.85130 A15 1.93779 -0.00010 -0.00079 0.00156 0.00078 1.93857 A16 1.99759 -0.00005 -0.00023 -0.00003 -0.00026 1.99733 A17 2.16809 -0.00031 -0.00245 -0.00050 -0.00295 2.16514 A18 2.11750 0.00036 0.00268 0.00054 0.00321 2.12071 A19 1.91282 -0.00024 -0.00283 -0.00176 -0.00475 1.90807 A20 1.91183 -0.00006 -0.00016 -0.00019 -0.00036 1.91148 A21 1.98287 0.00026 0.00223 0.00056 0.00280 1.98567 A22 1.96490 -0.00027 -0.00194 -0.00827 -0.01032 1.95458 A23 1.86236 0.00023 0.00325 0.00697 0.01030 1.87266 A24 1.82869 0.00010 -0.00021 0.00277 0.00251 1.83120 A25 1.91185 -0.00006 -0.00016 -0.00020 -0.00036 1.91148 A26 1.91280 -0.00024 -0.00283 -0.00173 -0.00472 1.90807 A27 1.98289 0.00026 0.00224 0.00052 0.00277 1.98566 A28 1.96490 -0.00027 -0.00194 -0.00828 -0.01032 1.95458 A29 1.82868 0.00010 -0.00021 0.00277 0.00252 1.83120 A30 1.86235 0.00023 0.00324 0.00698 0.01031 1.87266 A31 1.91419 -0.00011 -0.00078 -0.00165 -0.00244 1.91176 A32 1.90600 -0.00003 -0.00004 0.00045 0.00041 1.90641 A33 1.90966 -0.00005 -0.00056 -0.00019 -0.00076 1.90890 A34 1.86235 0.00007 0.00060 0.00165 0.00225 1.86460 A35 1.93604 0.00000 0.00011 -0.00148 -0.00138 1.93467 A36 1.93494 0.00011 0.00069 0.00126 0.00194 1.93689 A37 1.90968 -0.00005 -0.00056 -0.00021 -0.00078 1.90890 A38 1.91416 -0.00011 -0.00079 -0.00161 -0.00240 1.91176 A39 1.90603 -0.00003 -0.00003 0.00041 0.00038 1.90641 A40 1.93603 0.00000 0.00011 -0.00147 -0.00137 1.93466 A41 1.93495 0.00011 0.00069 0.00125 0.00194 1.93689 A42 1.86234 0.00007 0.00060 0.00166 0.00226 1.86460 A43 1.89564 0.00002 -0.00029 0.00138 0.00100 1.89664 A44 1.89561 0.00002 -0.00030 0.00141 0.00103 1.89664 A45 1.88066 -0.00014 0.00171 0.00254 0.00412 1.88478 A46 1.89709 0.00026 0.00162 0.00048 0.00205 1.89915 A47 1.93019 0.00011 0.00099 -0.00190 -0.00093 1.92926 A48 1.89708 0.00026 0.00162 0.00050 0.00207 1.89915 A49 1.93021 0.00011 0.00098 -0.00191 -0.00095 1.92926 A50 1.92747 -0.00059 -0.00646 0.00041 -0.00605 1.92142 D1 -0.99610 -0.00009 -0.00044 -0.00048 -0.00091 -0.99702 D2 -3.12697 0.00000 0.00014 0.00142 0.00157 -3.12540 D3 1.00875 0.00004 0.00016 -0.00102 -0.00085 1.00789 D4 2.14525 -0.00007 -0.00044 -0.00091 -0.00136 2.14389 D5 0.01438 0.00001 0.00014 0.00098 0.00113 0.01550 D6 -2.13309 0.00006 0.00016 -0.00146 -0.00130 -2.13439 D7 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D8 3.14138 0.00001 0.00000 -0.00049 -0.00050 3.14089 D9 -3.14139 -0.00001 0.00000 0.00050 0.00050 -3.14089 D10 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D11 3.10938 -0.00046 -0.00418 -0.01146 -0.01558 3.09380 D12 0.94559 0.00007 0.00046 0.00022 0.00067 0.94626 D13 -1.09251 -0.00017 -0.00053 -0.00347 -0.00398 -1.09649 D14 -1.01403 -0.00044 -0.00409 -0.01359 -0.01763 -1.03166 D15 3.10536 0.00010 0.00055 -0.00191 -0.00138 3.10398 D16 1.06727 -0.00015 -0.00043 -0.00560 -0.00603 1.06124 D17 1.08222 -0.00059 -0.00531 -0.01276 -0.01803 1.06419 D18 -1.08158 -0.00005 -0.00068 -0.00108 -0.00178 -1.08335 D19 -3.11967 -0.00029 -0.00166 -0.00477 -0.00643 -3.12610 D20 -0.95553 -0.00005 -0.00001 0.00085 0.00083 -0.95470 D21 -3.08281 0.00005 0.00073 0.00384 0.00455 -3.07826 D22 1.16527 0.00004 0.00047 0.00252 0.00297 1.16825 D23 1.08038 0.00006 0.00040 0.00084 0.00126 1.08164 D24 -1.04690 0.00016 0.00114 0.00383 0.00498 -1.04192 D25 -3.08200 0.00015 0.00088 0.00251 0.00340 -3.07860 D26 -3.11981 -0.00010 -0.00074 0.00014 -0.00059 -3.12040 D27 1.03609 0.00000 0.00000 0.00313 0.00313 1.03922 D28 -0.99901 -0.00001 -0.00026 0.00181 0.00155 -0.99746 D29 0.99610 0.00009 0.00044 0.00048 0.00092 0.99702 D30 -2.14533 0.00007 0.00045 0.00100 0.00144 -2.14389 D31 3.12699 0.00000 -0.00014 -0.00143 -0.00158 3.12540 D32 -0.01445 -0.00001 -0.00013 -0.00091 -0.00105 -0.01551 D33 -1.00876 -0.00004 -0.00016 0.00103 0.00086 -1.00789 D34 2.13299 -0.00006 -0.00016 0.00155 0.00139 2.13438 D35 -0.94531 -0.00008 -0.00047 -0.00049 -0.00094 -0.94626 D36 -3.10910 0.00046 0.00417 0.01119 0.01530 -3.09380 D37 1.09280 0.00017 0.00052 0.00318 0.00369 1.09649 D38 -3.10512 -0.00010 -0.00056 0.00168 0.00114 -3.10398 D39 1.01428 0.00044 0.00408 0.01335 0.01738 1.03166 D40 -1.06701 0.00015 0.00043 0.00534 0.00577 -1.06124 D41 1.08181 0.00005 0.00067 0.00086 0.00155 1.08335 D42 -1.08198 0.00059 0.00531 0.01253 0.01779 -1.06419 D43 3.11991 0.00029 0.00166 0.00453 0.00618 3.12610 D44 3.08314 -0.00005 -0.00073 -0.00415 -0.00486 3.07828 D45 -1.16493 -0.00004 -0.00047 -0.00284 -0.00330 -1.16823 D46 0.95584 0.00005 0.00000 -0.00114 -0.00113 0.95471 D47 1.04718 -0.00016 -0.00115 -0.00409 -0.00525 1.04194 D48 3.08230 -0.00015 -0.00089 -0.00279 -0.00368 3.07862 D49 -1.08012 -0.00006 -0.00041 -0.00108 -0.00151 -1.08163 D50 -1.03579 0.00000 0.00000 -0.00341 -0.00341 -1.03920 D51 0.99933 0.00001 0.00026 -0.00211 -0.00185 0.99748 D52 3.12010 0.00010 0.00073 -0.00040 0.00032 3.12042 D53 -0.00019 0.00000 0.00000 0.00018 0.00019 0.00000 D54 2.13277 -0.00053 -0.00525 -0.00782 -0.01302 2.11975 D55 -2.13331 -0.00033 -0.00244 -0.00195 -0.00439 -2.13770 D56 -2.13316 0.00053 0.00525 0.00821 0.01342 -2.11975 D57 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00001 D58 2.01690 0.00020 0.00281 0.00607 0.00884 2.02574 D59 2.13290 0.00033 0.00245 0.00236 0.00480 2.13770 D60 -2.01733 -0.00020 -0.00280 -0.00564 -0.00840 -2.02573 D61 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00000 D62 1.84194 0.00024 0.00189 0.01526 0.01715 1.85909 D63 -2.33137 0.00026 0.00180 0.01820 0.02008 -2.31129 D64 -0.24415 0.00011 0.00101 0.01339 0.01439 -0.22976 D65 -1.84160 -0.00024 -0.00189 -0.01561 -0.01750 -1.85910 D66 0.24451 -0.00011 -0.00101 -0.01376 -0.01476 0.22975 D67 2.33173 -0.00026 -0.00180 -0.01857 -0.02045 2.31128 D68 -0.00021 0.00000 0.00001 0.00020 0.00020 -0.00001 D69 2.11387 -0.00016 -0.00128 -0.00290 -0.00418 2.10969 D70 -2.10347 0.00000 -0.00003 -0.00097 -0.00100 -2.10446 D71 -2.11432 0.00016 0.00129 0.00333 0.00462 -2.10970 D72 -0.00025 0.00000 0.00000 0.00024 0.00024 -0.00001 D73 2.06560 0.00016 0.00125 0.00217 0.00342 2.06903 D74 2.10300 0.00000 0.00004 0.00142 0.00145 2.10445 D75 -2.06611 -0.00016 -0.00125 -0.00167 -0.00293 -2.06904 D76 -0.00026 0.00000 0.00000 0.00025 0.00025 -0.00001 D77 0.40793 -0.00025 -0.00120 -0.02302 -0.02423 0.38370 D78 2.46083 0.00012 0.00236 -0.02077 -0.01837 2.44245 D79 -1.70366 -0.00037 -0.00396 -0.02114 -0.02511 -1.72877 D80 -0.40808 0.00025 0.00121 0.02317 0.02438 -0.38370 D81 -2.46099 -0.00012 -0.00236 0.02094 0.01854 -2.44245 D82 1.70349 0.00037 0.00397 0.02130 0.02528 1.72877 Item Value Threshold Converged? Maximum Force 0.000804 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.071159 0.001800 NO RMS Displacement 0.009912 0.001200 NO Predicted change in Energy=-8.345719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.377724 1.469178 0.016880 2 6 0 -2.484259 2.094132 -1.354777 3 6 0 -2.484225 -0.494875 -1.354379 4 6 0 -2.377704 0.130499 0.017086 5 1 0 -2.307383 2.077814 0.914355 6 1 0 -2.307346 -0.477858 0.914748 7 6 0 -1.317253 1.576366 -2.232370 8 1 0 -1.414639 1.986969 -3.244975 9 6 0 -1.317235 0.022658 -2.232132 10 1 0 -1.414606 -0.388255 -3.244611 11 1 0 -2.465159 -1.588135 -1.320109 12 1 0 -2.465225 3.187402 -1.320839 13 6 0 -3.790782 0.021529 -2.026088 14 1 0 -3.856450 -0.369205 -3.049513 15 1 0 -4.655096 -0.370057 -1.481349 16 6 0 -3.790800 1.577483 -2.026333 17 1 0 -3.856469 1.967890 -3.049883 18 1 0 -4.655127 1.969224 -1.481726 19 8 0 -0.028112 1.943346 -1.748576 20 8 0 -0.028085 -0.344142 -1.748217 21 6 0 0.588529 0.799696 -1.191132 22 1 0 1.649606 0.799665 -1.468033 23 1 0 0.483827 0.799867 -0.096418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511079 0.000000 3 C 2.397749 2.589007 0.000000 4 C 1.338679 2.397752 1.511078 0.000000 5 H 1.086667 2.276073 3.434699 2.145244 0.000000 6 H 2.145244 3.434701 2.276074 1.086667 2.555672 7 C 2.489019 1.549243 2.534311 2.876655 3.336718 8 H 3.440253 2.174493 3.298168 3.874922 4.255029 9 C 2.876650 2.534304 1.549244 2.489017 3.886443 10 H 3.874917 3.298162 2.174495 3.440251 4.916863 11 H 3.338016 3.682479 1.093963 2.179321 4.296149 12 H 2.179322 1.093963 3.682479 3.338018 2.500439 13 C 2.875090 2.540343 1.557228 2.486609 3.882652 14 H 3.868986 3.289843 2.184554 3.440992 4.909150 15 H 3.288450 3.286454 2.178160 2.771710 4.152496 16 C 2.486611 1.557230 2.540341 2.875094 3.331442 17 H 3.440994 2.184556 3.289833 3.868986 4.257574 18 H 2.771720 2.178161 3.286460 3.288465 3.356322 19 O 2.976970 2.492082 3.483217 3.453196 3.507757 20 O 3.453187 3.483212 2.492078 2.976960 4.260324 21 C 3.272027 3.338319 3.338320 3.272027 3.801707 22 H 4.344261 4.333279 4.333279 4.344259 4.792411 23 H 2.940967 3.473920 3.473925 2.940969 3.231975 6 7 8 9 10 6 H 0.000000 7 C 3.886448 0.000000 8 H 4.916868 1.097017 0.000000 9 C 3.336718 1.553708 2.212206 0.000000 10 H 4.255030 2.212203 2.375224 1.097016 0.000000 11 H 2.500441 3.487689 4.194051 2.178112 2.499416 12 H 4.296151 2.178111 2.499414 3.487684 4.194046 13 C 3.331439 2.928893 3.315824 2.482114 2.701654 14 H 4.257569 3.301589 3.398853 2.696161 2.449700 15 H 3.356312 3.936215 4.377957 3.443721 3.689200 16 C 3.882657 2.482114 2.701649 2.928884 3.315814 17 H 4.909151 2.696152 2.449685 3.301568 3.398828 18 H 4.152515 3.443720 3.689190 3.936210 4.377950 19 O 4.260332 1.424997 2.040483 2.363198 3.097878 20 O 3.507747 2.363199 3.097885 1.424999 2.040485 21 C 3.801706 2.306382 3.104927 2.306384 3.104924 22 H 4.792408 3.160653 3.735881 3.160653 3.735877 23 H 3.231979 2.899850 3.863521 2.899854 3.863522 11 12 13 14 15 11 H 0.000000 12 H 4.775537 0.000000 13 C 2.201523 3.503888 0.000000 14 H 2.532256 4.192049 1.097444 0.000000 15 H 2.511082 4.180528 1.094129 1.759822 0.000000 16 C 3.503886 2.201524 1.555954 2.200182 2.199302 17 H 4.192037 2.532264 2.200179 2.337094 2.926448 18 H 4.180536 2.511078 2.199304 2.926447 2.339282 19 O 4.312092 2.769505 4.234156 4.657951 5.179983 20 O 2.769499 4.312089 3.790622 4.043560 4.634773 21 C 3.878580 3.878580 4.525601 4.957596 5.380349 22 H 4.759702 4.759705 5.524015 5.846708 6.412308 23 H 3.987041 3.987034 4.754127 5.378244 5.449338 16 17 18 19 20 16 C 0.000000 17 H 1.097444 0.000000 18 H 1.094129 1.759822 0.000000 19 O 3.790623 4.043553 4.634776 0.000000 20 O 4.234149 4.657934 5.179981 2.287488 0.000000 21 C 4.525598 4.957584 5.380351 1.413834 1.413833 22 H 5.524013 5.846697 6.412310 2.049744 2.049743 23 H 4.754124 5.378234 5.449342 2.073464 2.073464 21 22 23 21 C 0.000000 22 H 1.096612 0.000000 23 H 1.099710 1.800102 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630654 0.669326 1.479960 2 6 0 -0.730816 1.294504 0.107925 3 6 0 -0.730822 -1.294503 0.107903 4 6 0 -0.630654 -0.669353 1.479949 5 1 0 -0.564467 1.277815 2.377850 6 1 0 -0.564469 -1.277857 2.377829 7 6 0 0.440240 0.776862 -0.764331 8 1 0 0.347557 1.187630 -1.777310 9 6 0 0.440234 -0.776846 -0.764344 10 1 0 0.347554 -1.187593 -1.777330 11 1 0 -0.711931 -2.387769 0.142084 12 1 0 -0.711924 2.387768 0.142127 13 6 0 -2.034242 -0.777970 -0.569775 14 1 0 -2.095169 -1.168537 -1.593557 15 1 0 -2.901079 -1.169632 -0.029114 16 6 0 -2.034236 0.777984 -0.569768 17 1 0 -2.095151 1.168557 -1.593548 18 1 0 -2.901074 1.169650 -0.029112 19 8 0 1.727128 1.143744 -0.274503 20 8 0 1.727120 -1.143744 -0.274515 21 6 0 2.341161 -0.000006 0.285609 22 1 0 3.403511 -0.000008 0.013633 23 1 0 2.231383 -0.000010 1.379826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0402295 1.1629103 1.0599348 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9759375056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endoproduct_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 0.000472 0.000012 Ang= -0.05 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=164757679. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.585707255 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000068790 0.000044286 0.000018078 2 6 0.000000841 0.000047946 0.000001804 3 6 0.000001393 -0.000048274 0.000001267 4 6 -0.000069183 -0.000043254 0.000018090 5 1 0.000003312 0.000000596 0.000003076 6 1 0.000003277 -0.000000762 0.000003099 7 6 -0.000146402 0.000026401 -0.000045151 8 1 0.000094183 0.000019832 -0.000003081 9 6 -0.000144700 -0.000027195 -0.000044412 10 1 0.000094161 -0.000020358 -0.000003468 11 1 0.000001055 0.000027262 -0.000000609 12 1 0.000000883 -0.000027206 -0.000000480 13 6 -0.000029252 -0.000034356 0.000016106 14 1 -0.000001405 0.000001641 0.000002736 15 1 0.000008196 -0.000006656 -0.000000372 16 6 -0.000028711 0.000034633 0.000015925 17 1 -0.000001322 -0.000001268 0.000002809 18 1 0.000008143 0.000006399 -0.000000323 19 8 0.000113573 -0.000198828 0.000129960 20 8 0.000112597 0.000198790 0.000129014 21 6 -0.000015147 0.000000394 -0.000149450 22 1 0.000015078 0.000000084 -0.000046985 23 1 0.000048219 -0.000000106 -0.000047633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198828 RMS 0.000061282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160287 RMS 0.000041537 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.27D-05 DEPred=-8.35D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 9.17D-02 DXNew= 8.4853D-01 2.7501D-01 Trust test= 9.90D-01 RLast= 9.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00604 0.01072 0.01354 Eigenvalues --- 0.01943 0.02160 0.02587 0.02746 0.03346 Eigenvalues --- 0.03460 0.04057 0.04069 0.04131 0.04362 Eigenvalues --- 0.04524 0.04827 0.05607 0.06110 0.06539 Eigenvalues --- 0.06962 0.07012 0.07848 0.07894 0.08186 Eigenvalues --- 0.08662 0.08910 0.09704 0.10017 0.10046 Eigenvalues --- 0.10504 0.10688 0.10958 0.11420 0.12098 Eigenvalues --- 0.16723 0.16846 0.19298 0.19975 0.21986 Eigenvalues --- 0.22300 0.23704 0.24260 0.25183 0.25360 Eigenvalues --- 0.26678 0.28184 0.28225 0.29745 0.31379 Eigenvalues --- 0.31428 0.31473 0.31673 0.31717 0.31789 Eigenvalues --- 0.32386 0.32684 0.32761 0.34285 0.37710 Eigenvalues --- 0.37891 0.37931 0.52254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-7.55711987D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03487 -0.03487 Iteration 1 RMS(Cart)= 0.00213077 RMS(Int)= 0.00000514 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000201 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85553 0.00001 -0.00003 0.00007 0.00004 2.85557 R2 2.52974 0.00004 0.00001 0.00009 0.00010 2.52983 R3 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R4 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R5 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R6 2.94274 0.00001 0.00001 0.00004 0.00005 2.94279 R7 2.85552 0.00001 -0.00003 0.00007 0.00005 2.85557 R8 2.92765 0.00009 0.00002 0.00003 0.00005 2.92769 R9 2.06729 -0.00003 0.00002 -0.00012 -0.00010 2.06719 R10 2.94273 0.00001 0.00001 0.00004 0.00005 2.94279 R11 2.05350 0.00000 0.00003 -0.00001 0.00002 2.05352 R12 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R13 2.93608 0.00002 0.00000 -0.00019 -0.00019 2.93589 R14 2.69285 0.00012 -0.00009 0.00036 0.00027 2.69312 R15 2.07306 0.00000 0.00002 0.00000 0.00002 2.07308 R16 2.69286 0.00011 -0.00009 0.00035 0.00026 2.69312 R17 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R18 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 R19 2.94033 0.00005 0.00008 0.00016 0.00024 2.94057 R20 2.07387 0.00000 -0.00001 -0.00001 -0.00001 2.07386 R21 2.06760 0.00000 0.00000 -0.00003 -0.00004 2.06757 R22 2.67176 -0.00016 0.00011 -0.00087 -0.00076 2.67100 R23 2.67176 -0.00016 0.00011 -0.00086 -0.00075 2.67100 R24 2.07230 0.00003 0.00002 0.00024 0.00026 2.07256 R25 2.07815 -0.00005 0.00004 0.00008 0.00013 2.07828 A1 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A2 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A3 2.16514 0.00000 -0.00010 0.00001 -0.00010 2.16505 A4 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89944 A5 1.96485 -0.00001 -0.00003 0.00003 0.00001 1.96486 A6 1.88957 -0.00004 0.00009 -0.00016 -0.00007 1.88950 A7 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A8 1.85130 -0.00001 -0.00004 0.00020 0.00017 1.85147 A9 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A10 1.89956 0.00005 -0.00001 -0.00011 -0.00012 1.89943 A11 1.96485 -0.00001 -0.00003 0.00003 0.00001 1.96486 A12 1.88957 -0.00004 0.00010 -0.00016 -0.00007 1.88950 A13 1.91608 -0.00001 -0.00005 0.00003 -0.00001 1.91606 A14 1.85130 -0.00001 -0.00004 0.00020 0.00016 1.85147 A15 1.93857 0.00001 0.00003 0.00001 0.00004 1.93861 A16 1.99733 0.00000 -0.00001 0.00001 0.00000 1.99734 A17 2.16514 0.00000 -0.00010 0.00001 -0.00010 2.16505 A18 2.12071 0.00000 0.00011 -0.00002 0.00009 2.12080 A19 1.90807 -0.00001 -0.00017 0.00071 0.00054 1.90861 A20 1.91148 0.00000 -0.00001 0.00007 0.00006 1.91154 A21 1.98567 0.00012 0.00010 -0.00039 -0.00029 1.98538 A22 1.95458 0.00003 -0.00036 0.00037 0.00001 1.95459 A23 1.87266 -0.00006 0.00036 -0.00073 -0.00037 1.87229 A24 1.83120 -0.00008 0.00009 -0.00007 0.00001 1.83121 A25 1.91148 -0.00001 -0.00001 0.00007 0.00005 1.91153 A26 1.90807 -0.00001 -0.00016 0.00070 0.00053 1.90861 A27 1.98566 0.00012 0.00010 -0.00038 -0.00028 1.98538 A28 1.95458 0.00003 -0.00036 0.00037 0.00001 1.95459 A29 1.83120 -0.00008 0.00009 -0.00007 0.00001 1.83121 A30 1.87266 -0.00006 0.00036 -0.00073 -0.00037 1.87229 A31 1.91176 0.00000 -0.00008 0.00009 0.00000 1.91176 A32 1.90641 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A33 1.90890 0.00000 -0.00003 0.00001 -0.00002 1.90888 A34 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 A35 1.93467 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A36 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A37 1.90890 0.00000 -0.00003 0.00000 -0.00002 1.90888 A38 1.91176 0.00000 -0.00008 0.00009 0.00000 1.91176 A39 1.90641 -0.00001 0.00001 -0.00009 -0.00008 1.90634 A40 1.93466 0.00000 -0.00005 -0.00005 -0.00010 1.93457 A41 1.93689 0.00001 0.00007 0.00006 0.00013 1.93702 A42 1.86460 0.00000 0.00008 -0.00002 0.00006 1.86467 A43 1.89664 0.00012 0.00003 0.00118 0.00121 1.89785 A44 1.89664 0.00012 0.00004 0.00118 0.00121 1.89785 A45 1.88478 -0.00005 0.00014 0.00065 0.00078 1.88557 A46 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A47 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A48 1.89915 0.00002 0.00007 0.00004 0.00011 1.89926 A49 1.92926 0.00001 -0.00003 -0.00012 -0.00015 1.92911 A50 1.92142 0.00000 -0.00021 -0.00046 -0.00067 1.92075 D1 -0.99702 0.00003 -0.00003 0.00001 -0.00002 -0.99704 D2 -3.12540 0.00001 0.00005 0.00003 0.00008 -3.12532 D3 1.00789 0.00003 -0.00003 0.00011 0.00008 1.00797 D4 2.14389 0.00001 -0.00005 -0.00012 -0.00017 2.14372 D5 0.01550 -0.00001 0.00004 -0.00011 -0.00007 0.01543 D6 -2.13439 0.00001 -0.00005 -0.00003 -0.00007 -2.13446 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14089 -0.00002 -0.00002 -0.00014 -0.00016 3.14073 D9 -3.14089 0.00002 0.00002 0.00014 0.00016 -3.14073 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09380 0.00000 -0.00054 0.00099 0.00044 3.09424 D12 0.94626 -0.00003 0.00002 0.00002 0.00004 0.94630 D13 -1.09649 0.00000 -0.00014 0.00030 0.00016 -1.09632 D14 -1.03166 0.00002 -0.00061 0.00098 0.00036 -1.03130 D15 3.10398 -0.00001 -0.00005 0.00001 -0.00004 3.10394 D16 1.06124 0.00002 -0.00021 0.00029 0.00008 1.06132 D17 1.06419 0.00002 -0.00063 0.00113 0.00050 1.06469 D18 -1.08335 -0.00001 -0.00006 0.00016 0.00009 -1.08326 D19 -3.12610 0.00002 -0.00022 0.00044 0.00022 -3.12588 D20 -0.95470 -0.00003 0.00003 -0.00009 -0.00007 -0.95476 D21 -3.07826 -0.00002 0.00016 -0.00009 0.00007 -3.07819 D22 1.16825 -0.00002 0.00010 -0.00007 0.00003 1.16828 D23 1.08164 0.00001 0.00004 -0.00020 -0.00016 1.08149 D24 -1.04192 0.00002 0.00017 -0.00020 -0.00002 -1.04195 D25 -3.07860 0.00002 0.00012 -0.00018 -0.00006 -3.07866 D26 -3.12040 0.00000 -0.00002 -0.00003 -0.00005 -3.12046 D27 1.03922 0.00000 0.00011 -0.00003 0.00008 1.03930 D28 -0.99746 0.00001 0.00005 -0.00001 0.00005 -0.99741 D29 0.99702 -0.00003 0.00003 -0.00001 0.00002 0.99704 D30 -2.14389 -0.00001 0.00005 0.00012 0.00017 -2.14372 D31 3.12540 -0.00001 -0.00006 -0.00002 -0.00008 3.12532 D32 -0.01551 0.00001 -0.00004 0.00011 0.00008 -0.01543 D33 -1.00789 -0.00003 0.00003 -0.00011 -0.00008 -1.00797 D34 2.13438 -0.00001 0.00005 0.00003 0.00008 2.13446 D35 -0.94626 0.00003 -0.00003 -0.00001 -0.00004 -0.94630 D36 -3.09380 0.00000 0.00053 -0.00097 -0.00044 -3.09424 D37 1.09649 0.00000 0.00013 -0.00029 -0.00016 1.09632 D38 -3.10398 0.00001 0.00004 0.00000 0.00004 -3.10395 D39 1.03166 -0.00002 0.00061 -0.00097 -0.00036 1.03130 D40 -1.06124 -0.00002 0.00020 -0.00028 -0.00009 -1.06132 D41 1.08335 0.00001 0.00005 -0.00015 -0.00010 1.08326 D42 -1.06419 -0.00002 0.00062 -0.00111 -0.00049 -1.06469 D43 3.12610 -0.00002 0.00022 -0.00043 -0.00022 3.12588 D44 3.07828 0.00002 -0.00017 0.00008 -0.00009 3.07819 D45 -1.16823 0.00002 -0.00012 0.00006 -0.00006 -1.16828 D46 0.95471 0.00002 -0.00004 0.00009 0.00005 0.95476 D47 1.04194 -0.00002 -0.00018 0.00018 0.00000 1.04194 D48 3.07862 -0.00002 -0.00013 0.00016 0.00003 3.07865 D49 -1.08163 -0.00001 -0.00005 0.00019 0.00014 -1.08149 D50 -1.03920 0.00000 -0.00012 0.00002 -0.00010 -1.03930 D51 0.99748 -0.00001 -0.00006 0.00000 -0.00007 0.99741 D52 3.12042 0.00000 0.00001 0.00002 0.00003 3.12045 D53 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 D54 2.11975 0.00001 -0.00045 0.00118 0.00072 2.12047 D55 -2.13770 -0.00009 -0.00015 0.00045 0.00030 -2.13740 D56 -2.11975 -0.00001 0.00047 -0.00119 -0.00073 -2.12047 D57 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 D58 2.02574 -0.00009 0.00031 -0.00074 -0.00043 2.02531 D59 2.13770 0.00009 0.00017 -0.00047 -0.00030 2.13740 D60 -2.02573 0.00009 -0.00029 0.00071 0.00042 -2.02531 D61 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 D62 1.85909 0.00004 0.00060 0.00366 0.00425 1.86334 D63 -2.31129 0.00006 0.00070 0.00379 0.00449 -2.30680 D64 -0.22976 0.00003 0.00050 0.00383 0.00433 -0.22543 D65 -1.85910 -0.00004 -0.00061 -0.00363 -0.00424 -1.86334 D66 0.22975 -0.00003 -0.00051 -0.00381 -0.00433 0.22543 D67 2.31128 -0.00006 -0.00071 -0.00377 -0.00448 2.30680 D68 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D69 2.10969 0.00000 -0.00015 0.00008 -0.00006 2.10963 D70 -2.10446 0.00000 -0.00003 0.00007 0.00004 -2.10443 D71 -2.10970 0.00000 0.00016 -0.00007 0.00009 -2.10962 D72 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D73 2.06903 0.00000 0.00012 -0.00001 0.00011 2.06914 D74 2.10445 0.00000 0.00005 -0.00006 -0.00001 2.10443 D75 -2.06904 0.00000 -0.00010 0.00002 -0.00009 -2.06913 D76 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 D77 0.38370 -0.00006 -0.00084 -0.00641 -0.00726 0.37644 D78 2.44245 -0.00006 -0.00064 -0.00598 -0.00662 2.43583 D79 -1.72877 -0.00004 -0.00088 -0.00660 -0.00747 -1.73624 D80 -0.38370 0.00006 0.00085 0.00640 0.00725 -0.37644 D81 -2.44245 0.00006 0.00065 0.00597 0.00662 -2.43583 D82 1.72877 0.00004 0.00088 0.00659 0.00747 1.73624 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.017196 0.001800 NO RMS Displacement 0.002130 0.001200 NO Predicted change in Energy=-1.943207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.379595 1.469207 0.017297 2 6 0 -2.485128 2.094172 -1.354458 3 6 0 -2.485093 -0.494915 -1.354058 4 6 0 -2.379577 0.130476 0.017504 5 1 0 -2.309763 2.077764 0.914878 6 1 0 -2.309730 -0.477801 0.915273 7 6 0 -1.317385 1.576312 -2.231060 8 1 0 -1.413178 1.986929 -3.243824 9 6 0 -1.317363 0.022705 -2.230820 10 1 0 -1.413145 -0.388229 -3.243455 11 1 0 -2.465975 -1.588123 -1.319785 12 1 0 -2.466038 3.187391 -1.320523 13 6 0 -3.791259 0.021467 -2.026610 14 1 0 -3.856203 -0.369158 -3.050116 15 1 0 -4.655845 -0.370253 -1.482437 16 6 0 -3.791281 1.577548 -2.026847 17 1 0 -3.856242 1.967859 -3.050472 18 1 0 -4.655876 1.969409 -1.482789 19 8 0 -0.028677 1.943348 -1.745739 20 8 0 -0.028646 -0.344145 -1.745385 21 6 0 0.590846 0.799696 -1.192524 22 1 0 1.650509 0.799667 -1.475324 23 1 0 0.492927 0.799864 -0.097115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511102 0.000000 3 C 2.397816 2.589088 0.000000 4 C 1.338731 2.397816 1.511102 0.000000 5 H 1.086678 2.276161 3.434748 2.145247 0.000000 6 H 2.145247 3.434747 2.276161 1.086678 2.555564 7 C 2.488950 1.549269 2.534297 2.876584 3.336645 8 H 3.440480 2.174921 3.298449 3.875126 4.255222 9 C 2.876584 2.534297 1.549269 2.488950 3.886327 10 H 3.875126 3.298450 2.174920 3.440480 4.916989 11 H 3.338041 3.682508 1.093912 2.179309 4.296143 12 H 2.179309 1.093912 3.682508 3.338041 2.500542 13 C 2.875118 2.540448 1.557255 2.486589 3.882723 14 H 3.868976 3.289847 2.184575 3.440980 4.909183 15 H 3.288485 3.286607 2.178115 2.771633 4.152590 16 C 2.486588 1.557255 2.540448 2.875116 3.331495 17 H 3.440980 2.184575 3.289851 3.868977 4.257660 18 H 2.771627 2.178114 3.286603 3.288478 3.356307 19 O 2.976562 2.491987 3.483177 3.452863 3.507179 20 O 3.452862 3.483177 2.491988 2.976562 4.259828 21 C 3.276497 3.341184 3.341185 3.276498 3.806329 22 H 4.349476 4.335188 4.335188 4.349477 4.798996 23 H 2.951693 3.482091 3.482092 2.951694 3.242257 6 7 8 9 10 6 H 0.000000 7 C 3.886328 0.000000 8 H 4.916989 1.097029 0.000000 9 C 3.336644 1.553608 2.212134 0.000000 10 H 4.255221 2.212134 2.375158 1.097029 0.000000 11 H 2.500542 3.487597 4.194199 2.178086 2.499741 12 H 4.296143 2.178086 2.499742 3.487597 4.194200 13 C 3.331497 2.929061 3.316613 2.482310 2.702589 14 H 4.257662 3.301712 3.399564 2.696388 2.450770 15 H 3.356313 3.936352 4.378776 3.443828 3.690069 16 C 3.882721 2.482311 2.702591 2.929064 3.316617 17 H 4.909183 2.696393 2.450777 3.301720 3.399575 18 H 4.152583 3.443829 3.690073 3.936353 4.378779 19 O 4.259830 1.425138 2.040343 2.363236 3.097766 20 O 3.507180 2.363236 3.097766 1.425138 2.040342 21 C 3.806330 2.307171 3.103783 2.307171 3.103783 22 H 4.798997 3.159543 3.731402 3.159543 3.731402 23 H 3.242259 2.904105 3.865764 2.904104 3.865764 11 12 13 14 15 11 H 0.000000 12 H 4.775514 0.000000 13 C 2.201535 3.503976 0.000000 14 H 2.532322 4.192027 1.097438 0.000000 15 H 2.511014 4.180706 1.094111 1.759842 0.000000 16 C 3.503976 2.201535 1.556082 2.200218 2.199496 17 H 4.192031 2.532321 2.200217 2.337016 2.926579 18 H 4.180702 2.511016 2.199496 2.926582 2.339662 19 O 4.311977 2.769329 4.234328 4.658222 5.180035 20 O 2.769330 4.311976 3.790780 4.043902 4.634738 21 C 3.880984 3.880981 4.528155 4.959144 5.383364 22 H 4.761426 4.761424 5.524704 5.845511 6.413959 23 H 3.994059 3.994056 4.762678 5.385327 5.458768 16 17 18 19 20 16 C 0.000000 17 H 1.097438 0.000000 18 H 1.094110 1.759842 0.000000 19 O 3.790781 4.043906 4.634738 0.000000 20 O 4.234330 4.658229 5.180033 2.287492 0.000000 21 C 4.528155 4.959150 5.383362 1.413434 1.413435 22 H 5.524705 5.845517 6.413958 2.049585 2.049585 23 H 4.762677 5.385331 5.458764 2.073062 2.073062 21 22 23 21 C 0.000000 22 H 1.096750 0.000000 23 H 1.099777 1.799849 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.631846 0.669367 1.479913 2 6 0 -0.731300 1.294544 0.107801 3 6 0 -0.731301 -1.294544 0.107802 4 6 0 -0.631846 -0.669364 1.479914 5 1 0 -0.565978 1.277784 2.377888 6 1 0 -0.565979 -1.277780 2.377890 7 6 0 0.440304 0.776803 -0.763706 8 1 0 0.348998 1.187576 -1.776820 9 6 0 0.440304 -0.776805 -0.763704 10 1 0 0.348999 -1.187582 -1.776817 11 1 0 -0.712348 -2.387757 0.141992 12 1 0 -0.712347 2.387757 0.141988 13 6 0 -2.034471 -0.778041 -0.570442 14 1 0 -2.094890 -1.168507 -1.594286 15 1 0 -2.901461 -1.169833 -0.030161 16 6 0 -2.034472 0.778041 -0.570440 17 1 0 -2.094897 1.168509 -1.594282 18 1 0 -2.901461 1.169829 -0.030154 19 8 0 1.726856 1.143746 -0.272631 20 8 0 1.726856 -1.143746 -0.272628 21 6 0 2.343911 0.000001 0.283144 22 1 0 3.404815 0.000001 0.005035 23 1 0 2.241146 0.000002 1.378109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406899 1.1623664 1.0593403 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9184381140 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endoproduct_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000059 -0.000001 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709529 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017819 -0.000012173 0.000010010 2 6 0.000014070 0.000003480 0.000004986 3 6 0.000014119 -0.000003532 0.000005243 4 6 -0.000017863 0.000012044 0.000009905 5 1 0.000000586 0.000002103 -0.000011924 6 1 0.000000570 -0.000002050 -0.000011981 7 6 0.000001856 0.000003424 -0.000006135 8 1 0.000007163 0.000014446 -0.000001305 9 6 0.000001472 -0.000003328 -0.000006525 10 1 0.000007214 -0.000014401 -0.000001258 11 1 -0.000004285 -0.000004600 -0.000000011 12 1 -0.000004302 0.000004643 0.000000008 13 6 0.000015806 0.000017593 0.000003996 14 1 -0.000006274 -0.000001941 -0.000000233 15 1 -0.000003857 0.000001400 0.000002110 16 6 0.000015826 -0.000017619 0.000003862 17 1 -0.000006237 0.000001956 -0.000000243 18 1 -0.000003877 -0.000001386 0.000002105 19 8 -0.000048924 0.000005343 -0.000010122 20 8 -0.000048667 -0.000005264 -0.000009892 21 6 0.000085025 -0.000000170 0.000069881 22 1 0.000004522 0.000000012 -0.000036558 23 1 -0.000006123 0.000000020 -0.000015918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085025 RMS 0.000018125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037584 RMS 0.000008963 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.27D-06 DEPred=-1.94D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4853D-01 6.2092D-02 Trust test= 1.17D+00 RLast= 2.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00492 0.01068 0.01354 Eigenvalues --- 0.01947 0.02160 0.02587 0.02752 0.03346 Eigenvalues --- 0.03460 0.04057 0.04061 0.04125 0.04368 Eigenvalues --- 0.04524 0.04827 0.05677 0.06110 0.06472 Eigenvalues --- 0.06962 0.07000 0.07848 0.07979 0.08178 Eigenvalues --- 0.08590 0.08910 0.09700 0.10022 0.10045 Eigenvalues --- 0.10535 0.10688 0.10983 0.11420 0.12098 Eigenvalues --- 0.16411 0.16847 0.19297 0.19975 0.21986 Eigenvalues --- 0.22204 0.23703 0.24273 0.25180 0.25360 Eigenvalues --- 0.26958 0.28224 0.28913 0.29885 0.31379 Eigenvalues --- 0.31428 0.31473 0.31698 0.31717 0.31789 Eigenvalues --- 0.32386 0.32659 0.32763 0.34582 0.37637 Eigenvalues --- 0.37741 0.37891 0.52279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-3.94303880D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19409 -0.19003 -0.00406 Iteration 1 RMS(Cart)= 0.00062009 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R2 2.52983 -0.00001 0.00002 -0.00003 -0.00001 2.52982 R3 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R4 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R5 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R6 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R7 2.85557 0.00000 0.00001 -0.00001 -0.00001 2.85556 R8 2.92769 0.00001 0.00001 -0.00001 0.00000 2.92769 R9 2.06719 0.00000 -0.00002 0.00003 0.00001 2.06720 R10 2.94279 -0.00001 0.00001 -0.00003 -0.00002 2.94276 R11 2.05352 -0.00001 0.00001 -0.00003 -0.00002 2.05350 R12 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R13 2.93589 0.00002 -0.00004 0.00003 -0.00001 2.93588 R14 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R15 2.07308 0.00001 0.00001 0.00003 0.00004 2.07312 R16 2.69312 -0.00001 0.00004 -0.00016 -0.00012 2.69300 R17 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R18 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R19 2.94057 -0.00002 0.00006 -0.00011 -0.00006 2.94051 R20 2.07386 0.00000 0.00000 0.00001 0.00001 2.07387 R21 2.06757 0.00000 -0.00001 0.00002 0.00001 2.06758 R22 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R23 2.67100 0.00003 -0.00013 0.00024 0.00011 2.67111 R24 2.07256 0.00001 0.00005 0.00001 0.00006 2.07262 R25 2.07828 -0.00001 0.00003 -0.00006 -0.00003 2.07825 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A3 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A4 1.89944 0.00002 -0.00003 0.00005 0.00003 1.89946 A5 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A6 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A7 1.91606 0.00000 -0.00001 0.00004 0.00003 1.91609 A8 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A9 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A10 1.89943 0.00002 -0.00003 0.00005 0.00003 1.89946 A11 1.96486 0.00000 0.00000 0.00001 0.00001 1.96487 A12 1.88950 -0.00001 0.00000 -0.00004 -0.00004 1.88946 A13 1.91606 0.00000 -0.00001 0.00003 0.00003 1.91609 A14 1.85147 -0.00001 0.00003 -0.00003 0.00000 1.85147 A15 1.93861 0.00000 0.00001 -0.00003 -0.00002 1.93858 A16 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A17 2.16505 0.00001 -0.00003 0.00010 0.00007 2.16512 A18 2.12080 -0.00001 0.00003 -0.00011 -0.00008 2.12073 A19 1.90861 -0.00001 0.00009 -0.00010 -0.00002 1.90859 A20 1.91154 0.00000 0.00001 -0.00001 0.00000 1.91153 A21 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A22 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A23 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A24 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A25 1.91153 0.00000 0.00001 -0.00001 0.00000 1.91153 A26 1.90861 -0.00001 0.00008 -0.00010 -0.00001 1.90859 A27 1.98538 0.00001 -0.00004 -0.00010 -0.00014 1.98524 A28 1.95459 0.00001 -0.00004 0.00012 0.00008 1.95467 A29 1.83121 0.00000 0.00001 0.00005 0.00007 1.83127 A30 1.87229 -0.00001 -0.00003 0.00004 0.00001 1.87231 A31 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A32 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A33 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A34 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 A35 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A36 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A37 1.90888 0.00000 -0.00001 0.00002 0.00001 1.90889 A38 1.91176 0.00000 -0.00001 0.00006 0.00005 1.91181 A39 1.90634 0.00000 -0.00001 0.00001 -0.00001 1.90633 A40 1.93457 0.00000 -0.00002 0.00005 0.00002 1.93459 A41 1.93702 0.00000 0.00003 -0.00007 -0.00003 1.93698 A42 1.86467 0.00000 0.00002 -0.00006 -0.00004 1.86462 A43 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 A44 1.89785 0.00003 0.00024 0.00013 0.00037 1.89821 A45 1.88557 -0.00004 0.00017 -0.00010 0.00006 1.88563 A46 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A47 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A48 1.89926 0.00001 0.00003 -0.00009 -0.00006 1.89920 A49 1.92911 0.00000 -0.00003 -0.00006 -0.00009 1.92902 A50 1.92075 0.00002 -0.00015 0.00039 0.00024 1.92099 D1 -0.99704 0.00001 -0.00001 0.00003 0.00002 -0.99701 D2 -3.12532 0.00000 0.00002 -0.00006 -0.00004 -3.12536 D3 1.00797 0.00000 0.00001 0.00000 0.00001 1.00799 D4 2.14372 0.00001 -0.00004 0.00004 0.00000 2.14372 D5 0.01543 0.00000 -0.00001 -0.00005 -0.00006 0.01537 D6 -2.13446 0.00000 -0.00002 0.00001 -0.00001 -2.13446 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14073 0.00000 -0.00003 0.00001 -0.00002 3.14071 D9 -3.14073 0.00000 0.00003 -0.00001 0.00002 -3.14071 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09424 0.00000 0.00002 0.00005 0.00007 3.09431 D12 0.94630 -0.00001 0.00001 -0.00003 -0.00002 0.94628 D13 -1.09632 -0.00001 0.00002 -0.00003 -0.00002 -1.09634 D14 -1.03130 0.00001 0.00000 0.00012 0.00012 -1.03118 D15 3.10394 0.00000 -0.00001 0.00004 0.00003 3.10397 D16 1.06132 0.00000 -0.00001 0.00004 0.00003 1.06135 D17 1.06469 0.00001 0.00002 0.00008 0.00010 1.06479 D18 -1.08326 0.00000 0.00001 0.00000 0.00001 -1.08324 D19 -3.12588 0.00000 0.00002 0.00000 0.00002 -3.12586 D20 -0.95476 0.00000 -0.00001 -0.00001 -0.00001 -0.95478 D21 -3.07819 -0.00001 0.00003 -0.00011 -0.00008 -3.07828 D22 1.16828 -0.00001 0.00002 -0.00007 -0.00005 1.16822 D23 1.08149 0.00001 -0.00003 0.00002 0.00000 1.08148 D24 -1.04195 0.00000 0.00002 -0.00008 -0.00007 -1.04201 D25 -3.07866 0.00000 0.00000 -0.00004 -0.00004 -3.07870 D26 -3.12046 0.00000 -0.00001 0.00003 0.00002 -3.12044 D27 1.03930 0.00000 0.00003 -0.00008 -0.00005 1.03925 D28 -0.99741 0.00000 0.00002 -0.00004 -0.00002 -0.99744 D29 0.99704 -0.00001 0.00001 -0.00003 -0.00002 0.99701 D30 -2.14372 -0.00001 0.00004 -0.00004 0.00000 -2.14372 D31 3.12532 0.00000 -0.00002 0.00006 0.00004 3.12536 D32 -0.01543 0.00000 0.00001 0.00005 0.00006 -0.01537 D33 -1.00797 0.00000 -0.00001 0.00000 -0.00002 -1.00799 D34 2.13446 0.00000 0.00002 -0.00002 0.00000 2.13447 D35 -0.94630 0.00001 -0.00001 0.00003 0.00002 -0.94628 D36 -3.09424 0.00000 -0.00002 -0.00005 -0.00007 -3.09431 D37 1.09632 0.00001 -0.00002 0.00003 0.00002 1.09634 D38 -3.10395 0.00000 0.00001 -0.00004 -0.00003 -3.10397 D39 1.03130 -0.00001 0.00000 -0.00012 -0.00012 1.03118 D40 -1.06132 0.00000 0.00001 -0.00004 -0.00003 -1.06136 D41 1.08326 0.00000 -0.00001 0.00000 -0.00001 1.08324 D42 -1.06469 -0.00001 -0.00002 -0.00008 -0.00010 -1.06479 D43 3.12588 0.00000 -0.00002 0.00000 -0.00002 3.12586 D44 3.07819 0.00001 -0.00004 0.00012 0.00009 3.07828 D45 -1.16828 0.00001 -0.00002 0.00008 0.00006 -1.16823 D46 0.95476 0.00000 0.00000 0.00002 0.00002 0.95478 D47 1.04194 0.00000 -0.00002 0.00010 0.00008 1.04201 D48 3.07865 0.00000 -0.00001 0.00006 0.00005 3.07870 D49 -1.08149 -0.00001 0.00002 -0.00001 0.00001 -1.08148 D50 -1.03930 0.00000 -0.00003 0.00009 0.00006 -1.03925 D51 0.99741 0.00000 -0.00002 0.00005 0.00003 0.99744 D52 3.12045 0.00000 0.00001 -0.00002 -0.00001 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12047 0.00000 0.00009 -0.00005 0.00003 2.12051 D55 -2.13740 -0.00001 0.00004 0.00009 0.00013 -2.13727 D56 -2.12047 0.00000 -0.00009 0.00005 -0.00003 -2.12051 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02531 -0.00001 -0.00005 0.00014 0.00010 2.02540 D59 2.13740 0.00001 -0.00004 -0.00009 -0.00013 2.13728 D60 -2.02531 0.00001 0.00005 -0.00014 -0.00009 -2.02540 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86334 0.00000 0.00090 0.00032 0.00121 1.86456 D63 -2.30680 0.00000 0.00095 0.00016 0.00111 -2.30568 D64 -0.22543 0.00000 0.00090 0.00035 0.00125 -0.22418 D65 -1.86334 0.00000 -0.00089 -0.00032 -0.00121 -1.86456 D66 0.22543 0.00000 -0.00090 -0.00035 -0.00125 0.22418 D67 2.30680 0.00000 -0.00095 -0.00016 -0.00112 2.30568 D68 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D69 2.10963 0.00000 -0.00003 0.00011 0.00008 2.10970 D70 -2.10443 0.00000 0.00000 0.00002 0.00002 -2.10441 D71 -2.10962 0.00000 0.00004 -0.00012 -0.00009 -2.10970 D72 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D73 2.06914 0.00000 0.00004 -0.00010 -0.00006 2.06907 D74 2.10443 0.00000 0.00000 -0.00003 -0.00003 2.10441 D75 -2.06913 0.00000 -0.00003 0.00008 0.00005 -2.06907 D76 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 D77 0.37644 -0.00002 -0.00151 -0.00063 -0.00214 0.37430 D78 2.43583 -0.00003 -0.00136 -0.00085 -0.00221 2.43362 D79 -1.73624 0.00000 -0.00155 -0.00046 -0.00201 -1.73825 D80 -0.37644 0.00002 0.00151 0.00063 0.00214 -0.37430 D81 -2.43583 0.00003 0.00136 0.00085 0.00221 -2.43362 D82 1.73624 0.00000 0.00155 0.00046 0.00201 1.73825 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004769 0.001800 NO RMS Displacement 0.000620 0.001200 YES Predicted change in Energy=-1.303901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380141 1.469203 0.017436 2 6 0 -2.485316 2.094169 -1.354342 3 6 0 -2.485281 -0.494912 -1.353943 4 6 0 -2.380123 0.130480 0.017642 5 1 0 -2.310529 2.077819 0.914979 6 1 0 -2.310495 -0.477858 0.915373 7 6 0 -1.317376 1.576311 -2.230682 8 1 0 -1.412906 1.987017 -3.243454 9 6 0 -1.317354 0.022708 -2.230442 10 1 0 -1.412872 -0.388314 -3.243088 11 1 0 -2.466210 -1.588126 -1.319671 12 1 0 -2.466274 3.187394 -1.320406 13 6 0 -3.791285 0.021481 -2.026770 14 1 0 -3.856093 -0.369171 -3.050279 15 1 0 -4.655992 -0.370205 -1.482754 16 6 0 -3.791306 1.577533 -2.027010 17 1 0 -3.856124 1.967868 -3.050639 18 1 0 -4.656024 1.969364 -1.483114 19 8 0 -0.028919 1.943421 -1.744937 20 8 0 -0.028888 -0.344216 -1.744582 21 6 0 0.591587 0.799696 -1.192825 22 1 0 1.650753 0.799666 -1.477609 23 1 0 0.495450 0.799864 -0.097272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511099 0.000000 3 C 2.397808 2.589082 0.000000 4 C 1.338723 2.397808 1.511099 0.000000 5 H 1.086666 2.276101 3.434748 2.145271 0.000000 6 H 2.145271 3.434748 2.276101 1.086666 2.555676 7 C 2.488971 1.549269 2.534293 2.876599 3.336622 8 H 3.440506 2.174923 3.298517 3.875176 4.255178 9 C 2.876599 2.534293 1.549269 2.488971 3.886329 10 H 3.875176 3.298518 2.174923 3.440506 4.917023 11 H 3.338042 3.682508 1.093917 2.179317 4.296166 12 H 2.179317 1.093917 3.682508 3.338042 2.500472 13 C 2.875066 2.540423 1.557243 2.486540 3.882660 14 H 3.868970 3.289875 2.184603 3.440970 4.909154 15 H 3.288387 3.286559 2.178103 2.771544 4.152486 16 C 2.486540 1.557243 2.540424 2.875066 3.331409 17 H 3.440970 2.184603 3.289875 3.868970 4.257591 18 H 2.771544 2.178103 3.286559 3.288387 3.356182 19 O 2.976421 2.491821 3.483110 3.452767 3.506987 20 O 3.452765 3.483109 2.491821 2.976420 4.259742 21 C 3.277825 3.342017 3.342018 3.277825 3.807717 22 H 4.351039 4.335666 4.335666 4.351040 4.801032 23 H 2.954691 3.484310 3.484312 2.954692 3.245203 6 7 8 9 10 6 H 0.000000 7 C 3.886329 0.000000 8 H 4.917023 1.097047 0.000000 9 C 3.336622 1.553603 2.212201 0.000000 10 H 4.255178 2.212202 2.375331 1.097047 0.000000 11 H 2.500472 3.487610 4.194287 2.178109 2.499720 12 H 4.296166 2.178109 2.499720 3.487610 4.194288 13 C 3.331409 2.929045 3.316676 2.482301 2.702630 14 H 4.257591 3.301775 3.399720 2.696459 2.450891 15 H 3.356182 3.936329 4.378832 3.443824 3.690113 16 C 3.882660 2.482301 2.702628 2.929045 3.316677 17 H 4.909154 2.696459 2.450889 3.301776 3.399723 18 H 4.152486 3.443824 3.690112 3.936329 4.378834 19 O 4.259744 1.425074 2.040312 2.363243 3.097865 20 O 3.506986 2.363243 3.097866 1.425075 2.040312 21 C 3.807718 2.307470 3.103676 2.307470 3.103675 22 H 4.801033 3.159127 3.730150 3.159127 3.730149 23 H 3.245204 2.905279 3.866474 2.905279 3.866474 11 12 13 14 15 11 H 0.000000 12 H 4.775520 0.000000 13 C 2.201511 3.503942 0.000000 14 H 2.532318 4.192041 1.097442 0.000000 15 H 2.510991 4.180638 1.094117 1.759823 0.000000 16 C 3.503942 2.201511 1.556052 2.200212 2.199450 17 H 4.192041 2.532317 2.200212 2.337039 2.926541 18 H 4.180638 2.510991 2.199450 2.926541 2.339569 19 O 4.311966 2.769187 4.234227 4.658245 5.179904 20 O 2.769187 4.311966 3.790646 4.043879 4.634579 21 C 3.881739 3.881738 4.528868 4.959661 5.384219 22 H 4.761919 4.761919 5.524756 5.845068 6.414333 23 H 3.996021 3.996019 4.764970 5.387283 5.461317 16 17 18 19 20 16 C 0.000000 17 H 1.097442 0.000000 18 H 1.094117 1.759823 0.000000 19 O 3.790645 4.043878 4.634579 0.000000 20 O 4.234227 4.658246 5.179904 2.287637 0.000000 21 C 4.528868 4.959660 5.384219 1.413493 1.413492 22 H 5.524756 5.845067 6.414332 2.049619 2.049619 23 H 4.764970 5.387282 5.461316 2.073037 2.073037 21 22 23 21 C 0.000000 22 H 1.096784 0.000000 23 H 1.099763 1.800015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632217 0.669360 1.479912 2 6 0 -0.731393 1.294541 0.107784 3 6 0 -0.731394 -1.294541 0.107782 4 6 0 -0.632218 -0.669363 1.479910 5 1 0 -0.566517 1.277836 2.377845 6 1 0 -0.566518 -1.277840 2.377842 7 6 0 0.440355 0.776802 -0.763528 8 1 0 0.349253 1.187667 -1.776644 9 6 0 0.440355 -0.776801 -0.763529 10 1 0 0.349255 -1.187665 -1.776645 11 1 0 -0.712487 -2.387760 0.141968 12 1 0 -0.712486 2.387760 0.141972 13 6 0 -2.034441 -0.778025 -0.570661 14 1 0 -2.094784 -1.168518 -1.594504 15 1 0 -2.901521 -1.169784 -0.030486 16 6 0 -2.034441 0.778027 -0.570660 17 1 0 -2.094783 1.168522 -1.594501 18 1 0 -2.901520 1.169785 -0.030484 19 8 0 1.726683 1.143819 -0.272104 20 8 0 1.726683 -1.143818 -0.272104 21 6 0 2.344758 0.000000 0.282535 22 1 0 3.405157 0.000000 0.002378 23 1 0 2.243838 0.000000 1.377657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407744 1.1622541 1.0592023 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045406039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endoproduct_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000021 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709666 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000256 -0.000001239 0.000000278 2 6 0.000001213 0.000000059 0.000000990 3 6 0.000001173 -0.000000028 0.000000913 4 6 0.000000276 0.000001290 0.000000337 5 1 0.000000999 -0.000000059 -0.000000888 6 1 0.000001000 0.000000024 -0.000000857 7 6 -0.000003002 -0.000004702 -0.000004034 8 1 -0.000001537 0.000000690 -0.000000261 9 6 -0.000002886 0.000004678 -0.000004030 10 1 -0.000001591 -0.000000673 -0.000000261 11 1 -0.000000219 -0.000000926 0.000000319 12 1 -0.000000216 0.000000888 0.000000307 13 6 0.000001570 0.000003387 0.000000867 14 1 -0.000000850 0.000000010 0.000000625 15 1 -0.000000445 0.000000661 0.000001172 16 6 0.000001544 -0.000003376 0.000000915 17 1 -0.000000871 -0.000000044 0.000000623 18 1 -0.000000431 -0.000000657 0.000001162 19 8 0.000002642 -0.000001411 0.000004335 20 8 0.000002547 0.000001360 0.000004300 21 6 -0.000002670 0.000000078 -0.000002002 22 1 -0.000000481 -0.000000002 -0.000000930 23 1 0.000001979 -0.000000009 -0.000003882 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004702 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003494 RMS 0.000000772 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.38D-07 DEPred=-1.30D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 6.02D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00146 0.00300 0.00465 0.01069 0.01354 Eigenvalues --- 0.01941 0.02160 0.02587 0.02722 0.03346 Eigenvalues --- 0.03460 0.04057 0.04068 0.04115 0.04366 Eigenvalues --- 0.04524 0.04827 0.05712 0.06110 0.06448 Eigenvalues --- 0.06962 0.07004 0.07848 0.07973 0.08168 Eigenvalues --- 0.08618 0.08910 0.09698 0.10020 0.10045 Eigenvalues --- 0.10529 0.10688 0.10953 0.11420 0.12098 Eigenvalues --- 0.16552 0.16847 0.19297 0.19975 0.21986 Eigenvalues --- 0.22298 0.23703 0.24279 0.25178 0.25360 Eigenvalues --- 0.26950 0.28223 0.28961 0.29846 0.31388 Eigenvalues --- 0.31428 0.31473 0.31717 0.31742 0.31790 Eigenvalues --- 0.32386 0.32646 0.32801 0.34582 0.37702 Eigenvalues --- 0.37803 0.37891 0.52312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.34175886D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.01421 -0.00571 -0.00878 0.00028 Iteration 1 RMS(Cart)= 0.00002723 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R2 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R5 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R10 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R13 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93586 R14 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R15 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R16 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R17 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R18 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R19 2.94051 0.00000 0.00000 -0.00001 -0.00001 2.94050 R20 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R21 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R22 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R23 2.67111 0.00000 -0.00001 -0.00001 -0.00001 2.67110 R24 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R25 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A3 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A4 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A5 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A6 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A7 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A8 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A9 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A10 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A11 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A12 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A13 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A14 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A15 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A16 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A17 2.16512 0.00000 0.00000 0.00000 0.00001 2.16512 A18 2.12073 0.00000 0.00000 0.00000 -0.00001 2.12072 A19 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A20 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A21 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A22 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A23 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A24 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A25 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A26 1.90859 0.00000 0.00001 -0.00001 0.00000 1.90859 A27 1.98524 0.00000 -0.00001 -0.00002 -0.00003 1.98521 A28 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A29 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A30 1.87231 0.00000 -0.00001 0.00002 0.00001 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A33 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A34 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A35 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A36 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A37 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A40 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A41 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A42 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A43 1.89821 0.00000 0.00002 0.00000 0.00002 1.89823 A44 1.89821 0.00000 0.00002 0.00000 0.00001 1.89823 A45 1.88563 0.00000 0.00001 0.00001 0.00002 1.88564 A46 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A47 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A48 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A49 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A50 1.92099 0.00000 0.00000 -0.00002 -0.00002 1.92097 D1 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D2 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D3 1.00799 0.00000 0.00000 -0.00001 0.00000 1.00798 D4 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D5 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D6 -2.13446 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D9 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09431 0.00000 0.00001 0.00001 0.00002 3.09433 D12 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D13 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D14 -1.03118 0.00000 0.00001 0.00001 0.00002 -1.03116 D15 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D16 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D17 1.06479 0.00000 0.00001 0.00001 0.00002 1.06481 D18 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D19 -3.12586 0.00000 0.00000 0.00001 0.00001 -3.12585 D20 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95478 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16822 0.00000 0.00000 0.00000 0.00000 1.16822 D23 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D24 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D25 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D28 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D29 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D30 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D31 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D32 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D33 -1.00799 0.00000 0.00000 0.00001 0.00000 -1.00798 D34 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D35 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D36 -3.09431 0.00000 -0.00001 -0.00001 -0.00002 -3.09433 D37 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D38 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D39 1.03118 0.00000 -0.00001 -0.00001 -0.00002 1.03116 D40 -1.06136 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D41 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D42 -1.06479 0.00000 -0.00001 -0.00001 -0.00002 -1.06481 D43 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D46 0.95478 0.00000 0.00000 0.00000 0.00000 0.95478 D47 1.04201 0.00000 0.00000 0.00001 0.00001 1.04203 D48 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D49 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D50 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D51 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 0.00001 0.00000 0.00001 2.12052 D55 -2.13727 0.00000 0.00001 0.00002 0.00003 -2.13725 D56 -2.12051 0.00000 -0.00001 0.00000 -0.00001 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D59 2.13728 0.00000 -0.00001 -0.00002 -0.00003 2.13725 D60 -2.02540 0.00000 0.00000 -0.00003 -0.00002 -2.02542 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86456 0.00000 0.00005 0.00002 0.00007 1.86462 D63 -2.30568 0.00000 0.00005 0.00001 0.00006 -2.30563 D64 -0.22418 0.00000 0.00005 0.00003 0.00008 -0.22411 D65 -1.86456 0.00000 -0.00005 -0.00002 -0.00007 -1.86462 D66 0.22418 0.00000 -0.00005 -0.00002 -0.00008 0.22411 D67 2.30568 0.00000 -0.00005 -0.00001 -0.00006 2.30563 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10970 0.00000 0.00000 0.00000 0.00001 2.10971 D70 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D71 -2.10970 0.00000 0.00000 0.00000 -0.00001 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06907 0.00000 0.00000 0.00000 -0.00001 2.06907 D74 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D75 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37430 0.00000 -0.00009 -0.00004 -0.00013 0.37418 D78 2.43362 0.00000 -0.00008 -0.00003 -0.00011 2.43351 D79 -1.73825 0.00000 -0.00008 -0.00005 -0.00013 -1.73838 D80 -0.37430 0.00000 0.00009 0.00004 0.00013 -0.37418 D81 -2.43362 0.00000 0.00008 0.00003 0.00011 -2.43351 D82 1.73825 0.00000 0.00008 0.00005 0.00013 1.73838 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.676971D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5572 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.097 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5536 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4251 -DE/DX = 0.0 ! ! R15 R(9,10) 1.097 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4251 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5561 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5087 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0522 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8312 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5785 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2579 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7839 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0813 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0727 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8312 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5785 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2579 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7839 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0813 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0727 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.439 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0522 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5087 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3544 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5229 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.746 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9945 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2752 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9243 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5229 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3544 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7459 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9945 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9243 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2752 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5385 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2247 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3711 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8351 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8438 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.981 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3711 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2247 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8438 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.981 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8351 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7597 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7597 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0385 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8161 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5245 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8161 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5245 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0645 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1247 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.07 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7534 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.826 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8807 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2958 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9493 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9493 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2909 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2177 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8156 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0824 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8445 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8111 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0078 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0653 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0987 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7047 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3723 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9344 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9645 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.703 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3964 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.788 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5445 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1489 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1247 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.826 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.07 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8807 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7534 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2958 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2178 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.291 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8155 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8445 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0823 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8112 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0653 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0079 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0986 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9344 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7047 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.703 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3964 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9645 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5445 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1489 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.788 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4962 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4568 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4961 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0471 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4569 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0469 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8311 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1059 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8447 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8312 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8446 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1059 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8771 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5737 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8771 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5492 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5737 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5492 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.446 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4363 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5944 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.446 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4363 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) 99.5944 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.380141 1.469203 0.017436 2 6 0 -2.485316 2.094169 -1.354342 3 6 0 -2.485281 -0.494912 -1.353943 4 6 0 -2.380123 0.130480 0.017642 5 1 0 -2.310529 2.077819 0.914979 6 1 0 -2.310495 -0.477858 0.915373 7 6 0 -1.317376 1.576311 -2.230682 8 1 0 -1.412906 1.987017 -3.243454 9 6 0 -1.317354 0.022708 -2.230442 10 1 0 -1.412872 -0.388314 -3.243088 11 1 0 -2.466210 -1.588126 -1.319671 12 1 0 -2.466274 3.187394 -1.320406 13 6 0 -3.791285 0.021481 -2.026770 14 1 0 -3.856093 -0.369171 -3.050279 15 1 0 -4.655992 -0.370205 -1.482754 16 6 0 -3.791306 1.577533 -2.027010 17 1 0 -3.856124 1.967868 -3.050639 18 1 0 -4.656024 1.969364 -1.483114 19 8 0 -0.028919 1.943421 -1.744937 20 8 0 -0.028888 -0.344216 -1.744582 21 6 0 0.591587 0.799696 -1.192825 22 1 0 1.650753 0.799666 -1.477609 23 1 0 0.495450 0.799864 -0.097272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511099 0.000000 3 C 2.397808 2.589082 0.000000 4 C 1.338723 2.397808 1.511099 0.000000 5 H 1.086666 2.276101 3.434748 2.145271 0.000000 6 H 2.145271 3.434748 2.276101 1.086666 2.555676 7 C 2.488971 1.549269 2.534293 2.876599 3.336622 8 H 3.440506 2.174923 3.298517 3.875176 4.255178 9 C 2.876599 2.534293 1.549269 2.488971 3.886329 10 H 3.875176 3.298518 2.174923 3.440506 4.917023 11 H 3.338042 3.682508 1.093917 2.179317 4.296166 12 H 2.179317 1.093917 3.682508 3.338042 2.500472 13 C 2.875066 2.540423 1.557243 2.486540 3.882660 14 H 3.868970 3.289875 2.184603 3.440970 4.909154 15 H 3.288387 3.286559 2.178103 2.771544 4.152486 16 C 2.486540 1.557243 2.540424 2.875066 3.331409 17 H 3.440970 2.184603 3.289875 3.868970 4.257591 18 H 2.771544 2.178103 3.286559 3.288387 3.356182 19 O 2.976421 2.491821 3.483110 3.452767 3.506987 20 O 3.452765 3.483109 2.491821 2.976420 4.259742 21 C 3.277825 3.342017 3.342018 3.277825 3.807717 22 H 4.351039 4.335666 4.335666 4.351040 4.801032 23 H 2.954691 3.484310 3.484312 2.954692 3.245203 6 7 8 9 10 6 H 0.000000 7 C 3.886329 0.000000 8 H 4.917023 1.097047 0.000000 9 C 3.336622 1.553603 2.212201 0.000000 10 H 4.255178 2.212202 2.375331 1.097047 0.000000 11 H 2.500472 3.487610 4.194287 2.178109 2.499720 12 H 4.296166 2.178109 2.499720 3.487610 4.194288 13 C 3.331409 2.929045 3.316676 2.482301 2.702630 14 H 4.257591 3.301775 3.399720 2.696459 2.450891 15 H 3.356182 3.936329 4.378832 3.443824 3.690113 16 C 3.882660 2.482301 2.702628 2.929045 3.316677 17 H 4.909154 2.696459 2.450889 3.301776 3.399723 18 H 4.152486 3.443824 3.690112 3.936329 4.378834 19 O 4.259744 1.425074 2.040312 2.363243 3.097865 20 O 3.506986 2.363243 3.097866 1.425075 2.040312 21 C 3.807718 2.307470 3.103676 2.307470 3.103675 22 H 4.801033 3.159127 3.730150 3.159127 3.730149 23 H 3.245204 2.905279 3.866474 2.905279 3.866474 11 12 13 14 15 11 H 0.000000 12 H 4.775520 0.000000 13 C 2.201511 3.503942 0.000000 14 H 2.532318 4.192041 1.097442 0.000000 15 H 2.510991 4.180638 1.094117 1.759823 0.000000 16 C 3.503942 2.201511 1.556052 2.200212 2.199450 17 H 4.192041 2.532317 2.200212 2.337039 2.926541 18 H 4.180638 2.510991 2.199450 2.926541 2.339569 19 O 4.311966 2.769187 4.234227 4.658245 5.179904 20 O 2.769187 4.311966 3.790646 4.043879 4.634579 21 C 3.881739 3.881738 4.528868 4.959661 5.384219 22 H 4.761919 4.761919 5.524756 5.845068 6.414333 23 H 3.996021 3.996019 4.764970 5.387283 5.461317 16 17 18 19 20 16 C 0.000000 17 H 1.097442 0.000000 18 H 1.094117 1.759823 0.000000 19 O 3.790645 4.043878 4.634579 0.000000 20 O 4.234227 4.658246 5.179904 2.287637 0.000000 21 C 4.528868 4.959660 5.384219 1.413493 1.413492 22 H 5.524756 5.845067 6.414332 2.049619 2.049619 23 H 4.764970 5.387282 5.461316 2.073037 2.073037 21 22 23 21 C 0.000000 22 H 1.096784 0.000000 23 H 1.099763 1.800015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632217 0.669360 1.479912 2 6 0 -0.731393 1.294541 0.107784 3 6 0 -0.731394 -1.294541 0.107782 4 6 0 -0.632218 -0.669363 1.479910 5 1 0 -0.566517 1.277836 2.377845 6 1 0 -0.566518 -1.277840 2.377842 7 6 0 0.440355 0.776802 -0.763528 8 1 0 0.349253 1.187667 -1.776644 9 6 0 0.440355 -0.776801 -0.763529 10 1 0 0.349255 -1.187665 -1.776645 11 1 0 -0.712487 -2.387760 0.141968 12 1 0 -0.712486 2.387760 0.141972 13 6 0 -2.034441 -0.778025 -0.570661 14 1 0 -2.094784 -1.168518 -1.594504 15 1 0 -2.901521 -1.169784 -0.030486 16 6 0 -2.034441 0.778027 -0.570660 17 1 0 -2.094783 1.168522 -1.594501 18 1 0 -2.901520 1.169785 -0.030484 19 8 0 1.726683 1.143819 -0.272104 20 8 0 1.726683 -1.143818 -0.272104 21 6 0 2.344758 0.000000 0.282535 22 1 0 3.405157 0.000000 0.002378 23 1 0 2.243838 0.000000 1.377657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407744 1.1622541 1.0592023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00042 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 17 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 18 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 19 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 20 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 21 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 22 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 23 3PY -0.00005 0.00016 0.00067 -0.00046 -0.00144 24 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 25 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 26 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 27 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 28 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 29 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 33 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 37 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 38 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 39 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 48 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 49 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 50 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 51 3S -0.00009 0.00025 0.00091 0.00003 -0.00294 52 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 53 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 54 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 55 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 56 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 57 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 58 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 59 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 60 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 62 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 64 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 65 7 C 1S -0.00001 -0.00001 -0.00018 0.70218 0.70260 66 2S -0.00011 0.00017 -0.00039 0.03513 0.03646 67 2PX -0.00026 0.00020 0.00001 0.00041 0.00029 68 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 69 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 70 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02516 71 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 72 3PY 0.00030 -0.00041 -0.00052 -0.00067 0.00479 73 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 74 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 75 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 76 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 77 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 78 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 79 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 80 8 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 81 2S 0.00002 0.00010 0.00025 0.00155 0.00120 82 9 C 1S 0.00001 -0.00001 -0.00018 0.70226 -0.70252 83 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 84 2PX 0.00026 0.00020 0.00001 0.00041 -0.00029 85 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 86 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 87 3S -0.00157 -0.00120 0.00121 -0.01053 0.02516 88 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 89 3PY 0.00030 0.00041 0.00052 0.00067 0.00479 90 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 91 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 92 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 93 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 94 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 95 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 96 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 97 10 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 98 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 99 11 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 100 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 101 12 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 102 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 103 13 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 104 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 105 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 106 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 107 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 108 3S -0.00066 -0.00048 0.00016 0.00054 -0.00079 109 3PX -0.00045 -0.00027 0.00025 0.00044 -0.00097 110 3PY -0.00012 0.00007 0.00014 -0.00009 0.00025 111 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 112 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 113 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 114 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 115 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 116 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 118 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 119 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 120 15 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 121 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 122 16 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 123 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 124 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 125 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 126 2PZ 0.00002 -0.00001 0.00004 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2PY 0.96181 145 2PZ 1.07863 146 3S 1.01988 147 3PX 0.47567 148 3PY 0.56537 149 3PZ 0.63512 150 4XX 0.00631 151 4YY -0.00268 152 4ZZ -0.01087 153 4XY 0.00775 154 4XZ 0.00335 155 4YZ 0.00528 156 20 O 1S 1.99232 157 2S 0.89334 158 2PX 0.87743 159 2PY 0.96181 160 2PZ 1.07863 161 3S 1.01988 162 3PX 0.47568 163 3PY 0.56537 164 3PZ 0.63512 165 4XX 0.00631 166 4YY -0.00268 167 4ZZ -0.01087 168 4XY 0.00775 169 4XZ 0.00335 170 4YZ 0.00528 171 21 C 1S 1.99195 172 2S 0.70944 173 2PX 0.71835 174 2PY 0.53875 175 2PZ 0.73220 176 3S 0.44128 177 3PX 0.23046 178 3PY 0.10517 179 3PZ 0.24310 180 4XX 0.01302 181 4YY 0.00461 182 4ZZ 0.01384 183 4XY 0.01905 184 4XZ 0.00723 185 4YZ 0.02011 186 22 H 1S 0.54208 187 2S 0.31914 188 23 H 1S 0.54248 189 2S 0.33109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941685 0.360491 -0.045469 0.664743 0.367825 -0.047094 2 C 0.360491 5.082367 0.008012 -0.045469 -0.042706 0.005446 3 C -0.045469 0.008012 5.082367 0.360491 0.005446 -0.042706 4 C 0.664743 -0.045469 0.360491 4.941686 -0.047094 0.367825 5 H 0.367825 -0.042706 0.005446 -0.047094 0.592198 -0.006756 6 H -0.047094 0.005446 -0.042706 0.367825 -0.006756 0.592198 7 C -0.026691 0.343237 -0.048105 -0.028431 0.002309 0.000063 8 H 0.005961 -0.064680 0.002839 0.000872 -0.000173 0.000019 9 C -0.028431 -0.048105 0.343237 -0.026691 0.000063 0.002309 10 H 0.000872 0.002839 -0.064680 0.005961 0.000019 -0.000173 11 H 0.006232 0.000148 0.369224 -0.036684 -0.000137 -0.005660 12 H -0.036684 0.369224 0.000148 0.006232 -0.005660 -0.000137 13 C -0.030767 -0.043915 0.327557 -0.029882 -0.000116 0.003025 14 H 0.000968 0.001132 -0.036322 0.005205 0.000018 -0.000170 15 H 0.002200 0.001518 -0.025572 -0.004543 -0.000009 0.000506 16 C -0.029882 0.327557 -0.043915 -0.030767 0.003025 -0.000116 17 H 0.005205 -0.036322 0.001132 0.000968 -0.000170 0.000018 18 H -0.004543 -0.025572 0.001518 0.002200 0.000506 -0.000009 19 O 0.005344 -0.049857 0.000024 -0.000937 0.000133 -0.000027 20 O -0.000937 0.000024 -0.049857 0.005344 -0.000027 0.000133 21 C 0.001176 0.000411 0.000411 0.001176 -0.000082 -0.000082 22 H 0.000367 -0.000444 -0.000444 0.000367 -0.000003 -0.000003 23 H 0.001422 0.002646 0.002646 0.001422 0.000312 0.000312 7 8 9 10 11 12 1 C -0.026691 0.005961 -0.028431 0.000872 0.006232 -0.036684 2 C 0.343237 -0.064680 -0.048105 0.002839 0.000148 0.369224 3 C -0.048105 0.002839 0.343237 -0.064680 0.369224 0.000148 4 C -0.028431 0.000872 -0.026691 0.005961 -0.036684 0.006232 5 H 0.002309 -0.000173 0.000063 0.000019 -0.000137 -0.005660 6 H 0.000063 0.000019 0.002309 -0.000173 -0.005660 -0.000137 7 C 4.892596 0.365727 0.331146 -0.034816 0.005481 -0.037270 8 H 0.365727 0.627313 -0.034816 -0.005574 -0.000193 -0.003933 9 C 0.331146 -0.034816 4.892597 0.365727 -0.037270 0.005481 10 H -0.034816 -0.005574 0.365727 0.627313 -0.003933 -0.000193 11 H 0.005481 -0.000193 -0.037270 -0.003933 0.606814 0.000001 12 H -0.037270 -0.003933 0.005481 -0.000193 0.000001 0.606814 13 C -0.016253 0.000491 -0.033788 0.000160 -0.036563 0.005288 14 H 0.001435 -0.000441 -0.005205 0.006535 -0.001859 -0.000157 15 H 0.000220 0.000020 0.003783 -0.000230 -0.002562 -0.000133 16 C -0.033788 0.000160 -0.016253 0.000491 0.005288 -0.036563 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246268 -0.041642 -0.036354 0.002297 -0.000065 0.000431 20 O -0.036354 0.002297 0.246268 -0.041642 0.000431 -0.000065 21 C -0.059580 0.006306 -0.059580 0.006306 -0.000365 -0.000365 22 H 0.003248 0.000261 0.003248 0.000261 -0.000004 -0.000004 23 H 0.001240 -0.000527 0.001240 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030767 0.000968 0.002200 -0.029882 0.005205 -0.004543 2 C -0.043915 0.001132 0.001518 0.327557 -0.036322 -0.025572 3 C 0.327557 -0.036322 -0.025572 -0.043915 0.001132 0.001518 4 C -0.029882 0.005205 -0.004543 -0.030767 0.000968 0.002200 5 H -0.000116 0.000018 -0.000009 0.003025 -0.000170 0.000506 6 H 0.003025 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016253 0.001435 0.000220 -0.033788 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033788 -0.005205 0.003783 -0.016253 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036563 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036563 -0.001859 -0.002562 13 C 5.111678 0.360617 0.367226 0.351536 -0.032472 -0.030264 14 H 0.360617 0.605970 -0.036780 -0.032472 -0.008681 0.004278 15 H 0.367226 -0.036780 0.583372 -0.030264 0.004278 -0.009859 16 C 0.351536 -0.032472 -0.030264 5.111678 0.360617 0.367226 17 H -0.032472 -0.008681 0.004278 0.360617 0.605970 -0.036780 18 H -0.030264 0.004278 -0.009859 0.367226 -0.036780 0.583373 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000937 0.001176 0.000367 0.001422 2 C -0.049857 0.000024 0.000411 -0.000444 0.002646 3 C 0.000024 -0.049857 0.000411 -0.000444 0.002646 4 C -0.000937 0.005344 0.001176 0.000367 0.001422 5 H 0.000133 -0.000027 -0.000082 -0.000003 0.000312 6 H -0.000027 0.000133 -0.000082 -0.000003 0.000312 7 C 0.246268 -0.036354 -0.059580 0.003248 0.001240 8 H -0.041642 0.002297 0.006306 0.000261 -0.000527 9 C -0.036354 0.246268 -0.059580 0.003248 0.001240 10 H 0.002297 -0.041642 0.006306 0.000261 -0.000527 11 H -0.000065 0.000431 -0.000365 -0.000004 0.000090 12 H 0.000431 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247657 -0.048659 0.264806 -0.034086 -0.049628 20 O -0.048659 8.247657 0.264807 -0.034086 -0.049628 21 C 0.264806 0.264807 4.639501 0.364974 0.358842 22 H -0.034086 -0.034086 0.364974 0.627443 -0.069900 23 H -0.049628 -0.049628 0.358842 -0.069900 0.673693 Mulliken charges: 1 1 C -0.113994 2 C -0.147983 3 C -0.147983 4 C -0.113994 5 H 0.131079 6 H 0.131079 7 C 0.129740 8 H 0.133409 9 C 0.129740 10 H 0.133409 11 H 0.131875 12 H 0.131875 13 C -0.276466 14 H 0.135869 15 H 0.146886 16 C -0.276466 17 H 0.135869 18 H 0.146885 19 O -0.508741 20 O -0.508741 21 C 0.211445 22 H 0.138778 23 H 0.126430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017085 2 C -0.016108 3 C -0.016108 4 C 0.017084 7 C 0.263149 9 C 0.263149 13 C 0.006289 16 C 0.006289 19 O -0.508741 20 O -0.508741 21 C 0.476653 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6759 Y= 0.0000 Z= 0.0873 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8805 YY= -66.7227 ZZ= -62.1818 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9522 YY= -1.7943 ZZ= 2.7465 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3690 YYY= 0.0000 ZZZ= -1.2839 XYY= -6.8175 XXY= 0.0000 XXZ= 3.2822 XZZ= 5.0447 YZZ= 0.0000 YYZ= 1.6170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7648 YYYY= -445.5930 ZZZZ= -349.6561 XXXY= 0.0000 XXXZ= 5.4093 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3184 ZZZY= 0.0000 XXYY= -250.0613 XXZZ= -222.8247 YYZZ= -128.5660 XXYZ= 0.0000 YYXZ= -0.8291 ZZXY= 0.0000 N-N= 6.749045406039D+02 E-N=-2.515049584670D+03 KE= 4.960199767926D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270332 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455010 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349254 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567407 35 O -0.344946 1.573799 36 O -0.325559 2.237709 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611761 40 O -0.257654 2.138159 41 O -0.232193 1.733312 42 V 0.017482 1.384874 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647619 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325933 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462357 53 V 0.184123 1.231081 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718757 57 V 0.211622 1.643909 58 V 0.224696 1.678503 59 V 0.228391 1.345015 60 V 0.238389 2.263404 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284374 1.908971 64 V 0.316882 2.133841 65 V 0.344948 1.940916 66 V 0.412293 2.091656 67 V 0.414575 2.299323 68 V 0.482677 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955582 71 V 0.535600 1.883985 72 V 0.540819 2.627144 73 V 0.559943 2.118045 74 V 0.564669 2.335899 75 V 0.581439 1.864843 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708320 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483030 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521622 94 V 0.856011 2.397090 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396596 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697167 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503823 105 V 0.977211 2.597661 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603960 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195568 2.770000 113 V 1.215969 2.252910 114 V 1.272024 2.385701 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645319 121 V 1.503255 2.698759 122 V 1.566450 2.836090 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007396 127 V 1.707829 2.953053 128 V 1.712524 3.023337 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761730 3.038175 132 V 1.798917 3.075236 133 V 1.834563 3.160278 134 V 1.851517 3.052985 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928291 3.416748 138 V 1.957461 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446628 141 V 2.013133 3.953230 142 V 2.026592 3.614358 143 V 2.043108 3.411247 144 V 2.045694 3.627914 145 V 2.059906 3.704421 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626168 149 V 2.218622 3.816834 150 V 2.222319 3.630803 151 V 2.245380 3.723313 152 V 2.250909 3.950039 153 V 2.281981 3.635785 154 V 2.285141 3.655768 155 V 2.310638 3.675894 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935948 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589893 4.107124 165 V 2.630394 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336421 173 V 2.843532 4.520627 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691482 185 V 4.422057 10.511188 186 V 4.564728 10.565213 187 V 4.570094 10.684305 188 V 4.723809 11.154758 189 V 4.981159 11.892819 Total kinetic energy from orbitals= 4.960199767926D+02 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|6-31G(d)|C9H12O2|MH4815|07- Feb-2018|0||# opt=calcfc freq b3lyp/6-31g(d) geom=connectivity integra l=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.38014 07552,1.4692029116,0.0174359884|C,-2.4853157568,2.0941694616,-1.354342 2737|C,-2.4852806658,-0.4949124549,-1.353943384|C,-2.3801227453,0.1304 795437,0.0176421793|H,-2.3105290976,2.0778185084,0.9149792126|H,-2.310 4946187,-0.4778575462,0.9153728619|C,-1.3173755871,1.5763108765,-2.230 6822186|H,-1.4129062622,1.9870171974,-3.2434543576|C,-1.3173542282,0.0 227077074,-2.230442358|H,-1.4128721796,-0.3883141706,-3.2430876721|H,- 2.4662095257,-1.5881259007,-1.3196706664|H,-2.4662741155,3.1873939789, -1.320406316|C,-3.7912849842,0.0214812842,-2.0267701645|H,-3.856092578 ,-0.3691706858,-3.0502790512|H,-4.6559924435,-0.3702051546,-1.48275358 4|C,-3.7913060883,1.5775332198,-2.0270098023|H,-3.8561241518,1.9678684 42,-3.0506388768|H,-4.6560241949,1.9693636498,-1.4831138105|O,-0.02891 94637,1.9434205117,-1.7449369214|O,-0.0288882358,-0.3442163668,-1.7445 824086|C,0.5915866416,0.7996959492,-1.1928247374|H,1.6507530134,0.7996 663707,-1.4776094678|H,0.4954503432,0.7998644967,-0.0972721711||Versio n=EM64W-G09RevD.01|State=1-A|HF=-500.5857097|RMSD=2.821e-009|RMSF=1.84 5e-006|Dipole=-0.6592123,-0.0000031,0.0372241|Quadrupole=-0.6952285,-1 .3340496,2.029278,0.0002342,1.4596164,0.0005428|PG=C01 [X(C9H12O2)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 59 minutes 25.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 11:16:13 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=3,18=1,28=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: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endoproduct_b3lypopt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3801407552,1.4692029116,0.0174359884 C,0,-2.4853157568,2.0941694616,-1.3543422737 C,0,-2.4852806658,-0.4949124549,-1.353943384 C,0,-2.3801227453,0.1304795437,0.0176421793 H,0,-2.3105290976,2.0778185084,0.9149792126 H,0,-2.3104946187,-0.4778575462,0.9153728619 C,0,-1.3173755871,1.5763108765,-2.2306822186 H,0,-1.4129062622,1.9870171974,-3.2434543576 C,0,-1.3173542282,0.0227077074,-2.230442358 H,0,-1.4128721796,-0.3883141706,-3.2430876721 H,0,-2.4662095257,-1.5881259007,-1.3196706664 H,0,-2.4662741155,3.1873939789,-1.320406316 C,0,-3.7912849842,0.0214812842,-2.0267701645 H,0,-3.856092578,-0.3691706858,-3.0502790512 H,0,-4.6559924435,-0.3702051546,-1.482753584 C,0,-3.7913060883,1.5775332198,-2.0270098023 H,0,-3.8561241518,1.967868442,-3.0506388768 H,0,-4.6560241949,1.9693636498,-1.4831138105 O,0,-0.0289194637,1.9434205117,-1.7449369214 O,0,-0.0288882358,-0.3442163668,-1.7445824086 C,0,0.5915866416,0.7996959492,-1.1928247374 H,0,1.6507530134,0.7996663707,-1.4776094678 H,0,0.4954503432,0.7998644967,-0.0972721711 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3387 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0867 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5493 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5572 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5111 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0939 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5572 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0867 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.097 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.5536 calculate D2E/DX2 analytically ! ! R14 R(7,19) 1.4251 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.097 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4251 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.0974 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0941 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.5561 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.0974 calculate D2E/DX2 analytically ! ! R21 R(16,18) 1.0941 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4135 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4135 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0968 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0998 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 114.439 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5087 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 124.0522 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 108.8312 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 112.5785 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.2579 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 109.7839 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 106.0813 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 111.0727 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 108.8312 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 112.5785 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 108.2579 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 109.7839 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 106.0813 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 111.0727 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.439 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 124.0522 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.5087 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.3544 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.5229 calculate D2E/DX2 analytically ! ! A21 A(2,7,19) 113.746 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 111.9945 calculate D2E/DX2 analytically ! ! A23 A(8,7,19) 107.2752 calculate D2E/DX2 analytically ! ! A24 A(9,7,19) 104.9243 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 109.5229 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 109.3544 calculate D2E/DX2 analytically ! ! A27 A(3,9,20) 113.7459 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 111.9945 calculate D2E/DX2 analytically ! ! A29 A(7,9,20) 104.9243 calculate D2E/DX2 analytically ! ! A30 A(10,9,20) 107.2752 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.5385 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 109.2247 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 109.3711 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 106.8351 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.8438 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 110.981 calculate D2E/DX2 analytically ! ! A37 A(2,16,13) 109.3711 calculate D2E/DX2 analytically ! ! A38 A(2,16,17) 109.5385 calculate D2E/DX2 analytically ! ! A39 A(2,16,18) 109.2247 calculate D2E/DX2 analytically ! ! A40 A(13,16,17) 110.8438 calculate D2E/DX2 analytically ! ! A41 A(13,16,18) 110.981 calculate D2E/DX2 analytically ! ! A42 A(17,16,18) 106.8351 calculate D2E/DX2 analytically ! ! A43 A(7,19,21) 108.7597 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.7597 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 108.0385 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 108.8161 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 110.5245 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 108.8161 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 110.5245 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 110.0645 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -57.1247 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -179.07 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 57.7534 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 122.826 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.8807 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -122.2958 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 179.9493 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -179.9493 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 177.2909 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 54.2177 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,19) -62.8156 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) -59.0824 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) 177.8445 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,19) 60.8111 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.0078 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -62.0653 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,19) -179.0987 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -54.7047 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -176.3723 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 66.9344 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 61.9645 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -59.703 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -176.3964 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) -178.788 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 59.5445 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -57.1489 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 57.1247 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -122.826 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 179.07 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8807 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -57.7534 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 122.2958 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -54.2178 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) -177.291 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,20) 62.8155 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) -177.8445 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) 59.0823 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,20) -60.8112 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 62.0653 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -61.0079 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,20) 179.0986 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 176.3722 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -66.9344 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 54.7047 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 59.703 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 176.3964 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -61.9645 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -59.5445 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 57.1489 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) 178.788 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) 121.4962 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,20) -122.4568 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) -121.4961 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,20) 116.0471 calculate D2E/DX2 analytically ! ! D59 D(19,7,9,3) 122.4569 calculate D2E/DX2 analytically ! ! D60 D(19,7,9,10) -116.0469 calculate D2E/DX2 analytically ! ! D61 D(19,7,9,20) 0.0001 calculate D2E/DX2 analytically ! ! D62 D(2,7,19,21) 106.8311 calculate D2E/DX2 analytically ! ! D63 D(8,7,19,21) -132.1059 calculate D2E/DX2 analytically ! ! D64 D(9,7,19,21) -12.8447 calculate D2E/DX2 analytically ! ! D65 D(3,9,20,21) -106.8312 calculate D2E/DX2 analytically ! ! D66 D(7,9,20,21) 12.8446 calculate D2E/DX2 analytically ! ! D67 D(10,9,20,21) 132.1059 calculate D2E/DX2 analytically ! ! D68 D(3,13,16,2) 0.0 calculate D2E/DX2 analytically ! ! D69 D(3,13,16,17) 120.8771 calculate D2E/DX2 analytically ! ! D70 D(3,13,16,18) -120.5737 calculate D2E/DX2 analytically ! ! D71 D(14,13,16,2) -120.8771 calculate D2E/DX2 analytically ! ! D72 D(14,13,16,17) 0.0 calculate D2E/DX2 analytically ! ! D73 D(14,13,16,18) 118.5492 calculate D2E/DX2 analytically ! ! D74 D(15,13,16,2) 120.5737 calculate D2E/DX2 analytically ! ! D75 D(15,13,16,17) -118.5492 calculate D2E/DX2 analytically ! ! D76 D(15,13,16,18) 0.0 calculate D2E/DX2 analytically ! ! D77 D(7,19,21,20) 21.446 calculate D2E/DX2 analytically ! ! D78 D(7,19,21,22) 139.4363 calculate D2E/DX2 analytically ! ! D79 D(7,19,21,23) -99.5944 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -21.446 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) -139.4363 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) 99.5944 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -2.380141 1.469203 0.017436 2 6 0 -2.485316 2.094169 -1.354342 3 6 0 -2.485281 -0.494912 -1.353943 4 6 0 -2.380123 0.130480 0.017642 5 1 0 -2.310529 2.077819 0.914979 6 1 0 -2.310495 -0.477858 0.915373 7 6 0 -1.317376 1.576311 -2.230682 8 1 0 -1.412906 1.987017 -3.243454 9 6 0 -1.317354 0.022708 -2.230442 10 1 0 -1.412872 -0.388314 -3.243088 11 1 0 -2.466210 -1.588126 -1.319671 12 1 0 -2.466274 3.187394 -1.320406 13 6 0 -3.791285 0.021481 -2.026770 14 1 0 -3.856093 -0.369171 -3.050279 15 1 0 -4.655992 -0.370205 -1.482754 16 6 0 -3.791306 1.577533 -2.027010 17 1 0 -3.856124 1.967868 -3.050639 18 1 0 -4.656024 1.969364 -1.483114 19 8 0 -0.028919 1.943421 -1.744937 20 8 0 -0.028888 -0.344216 -1.744582 21 6 0 0.591587 0.799696 -1.192825 22 1 0 1.650753 0.799666 -1.477609 23 1 0 0.495450 0.799864 -0.097272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511099 0.000000 3 C 2.397808 2.589082 0.000000 4 C 1.338723 2.397808 1.511099 0.000000 5 H 1.086666 2.276101 3.434748 2.145271 0.000000 6 H 2.145271 3.434748 2.276101 1.086666 2.555676 7 C 2.488971 1.549269 2.534293 2.876599 3.336622 8 H 3.440506 2.174923 3.298517 3.875176 4.255178 9 C 2.876599 2.534293 1.549269 2.488971 3.886329 10 H 3.875176 3.298518 2.174923 3.440506 4.917023 11 H 3.338042 3.682508 1.093917 2.179317 4.296166 12 H 2.179317 1.093917 3.682508 3.338042 2.500472 13 C 2.875066 2.540423 1.557243 2.486540 3.882660 14 H 3.868970 3.289875 2.184603 3.440970 4.909154 15 H 3.288387 3.286559 2.178103 2.771544 4.152486 16 C 2.486540 1.557243 2.540424 2.875066 3.331409 17 H 3.440970 2.184603 3.289875 3.868970 4.257591 18 H 2.771544 2.178103 3.286559 3.288387 3.356182 19 O 2.976421 2.491821 3.483110 3.452767 3.506987 20 O 3.452765 3.483109 2.491821 2.976420 4.259742 21 C 3.277825 3.342017 3.342018 3.277825 3.807717 22 H 4.351039 4.335666 4.335666 4.351040 4.801032 23 H 2.954691 3.484310 3.484312 2.954692 3.245203 6 7 8 9 10 6 H 0.000000 7 C 3.886329 0.000000 8 H 4.917023 1.097047 0.000000 9 C 3.336622 1.553603 2.212201 0.000000 10 H 4.255178 2.212202 2.375331 1.097047 0.000000 11 H 2.500472 3.487610 4.194287 2.178109 2.499720 12 H 4.296166 2.178109 2.499720 3.487610 4.194288 13 C 3.331409 2.929045 3.316676 2.482301 2.702630 14 H 4.257591 3.301775 3.399720 2.696459 2.450891 15 H 3.356182 3.936329 4.378832 3.443824 3.690113 16 C 3.882660 2.482301 2.702628 2.929045 3.316677 17 H 4.909154 2.696459 2.450889 3.301776 3.399723 18 H 4.152486 3.443824 3.690112 3.936329 4.378834 19 O 4.259744 1.425074 2.040312 2.363243 3.097865 20 O 3.506986 2.363243 3.097866 1.425075 2.040312 21 C 3.807718 2.307470 3.103676 2.307470 3.103675 22 H 4.801033 3.159127 3.730150 3.159127 3.730149 23 H 3.245204 2.905279 3.866474 2.905279 3.866474 11 12 13 14 15 11 H 0.000000 12 H 4.775520 0.000000 13 C 2.201511 3.503942 0.000000 14 H 2.532318 4.192041 1.097442 0.000000 15 H 2.510991 4.180638 1.094117 1.759823 0.000000 16 C 3.503942 2.201511 1.556052 2.200212 2.199450 17 H 4.192041 2.532317 2.200212 2.337039 2.926541 18 H 4.180638 2.510991 2.199450 2.926541 2.339569 19 O 4.311966 2.769187 4.234227 4.658245 5.179904 20 O 2.769187 4.311966 3.790646 4.043879 4.634579 21 C 3.881739 3.881738 4.528868 4.959661 5.384219 22 H 4.761919 4.761919 5.524756 5.845068 6.414333 23 H 3.996021 3.996019 4.764970 5.387283 5.461317 16 17 18 19 20 16 C 0.000000 17 H 1.097442 0.000000 18 H 1.094117 1.759823 0.000000 19 O 3.790645 4.043878 4.634579 0.000000 20 O 4.234227 4.658246 5.179904 2.287637 0.000000 21 C 4.528868 4.959660 5.384219 1.413493 1.413492 22 H 5.524756 5.845067 6.414332 2.049619 2.049619 23 H 4.764970 5.387282 5.461316 2.073037 2.073037 21 22 23 21 C 0.000000 22 H 1.096784 0.000000 23 H 1.099763 1.800015 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.632217 0.669360 1.479912 2 6 0 -0.731393 1.294541 0.107784 3 6 0 -0.731394 -1.294541 0.107782 4 6 0 -0.632218 -0.669363 1.479910 5 1 0 -0.566517 1.277836 2.377845 6 1 0 -0.566518 -1.277840 2.377842 7 6 0 0.440355 0.776802 -0.763528 8 1 0 0.349253 1.187667 -1.776644 9 6 0 0.440355 -0.776801 -0.763529 10 1 0 0.349255 -1.187665 -1.776645 11 1 0 -0.712487 -2.387760 0.141968 12 1 0 -0.712486 2.387760 0.141972 13 6 0 -2.034441 -0.778025 -0.570661 14 1 0 -2.094784 -1.168518 -1.594504 15 1 0 -2.901521 -1.169784 -0.030486 16 6 0 -2.034441 0.778027 -0.570660 17 1 0 -2.094783 1.168522 -1.594501 18 1 0 -2.901520 1.169785 -0.030484 19 8 0 1.726683 1.143819 -0.272104 20 8 0 1.726683 -1.143818 -0.272104 21 6 0 2.344758 0.000000 0.282535 22 1 0 3.405157 0.000000 0.002378 23 1 0 2.243838 0.000000 1.377657 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0407744 1.1622541 1.0592023 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194717638716 1.264907545135 2.796627801233 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.194717638716 1.264907545135 2.796627801233 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.194717638716 1.264907545135 2.796627801233 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194717638716 1.264907545135 2.796627801233 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.382133021466 2.446327675137 0.203682583318 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.382133021466 2.446327675137 0.203682583318 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.382133021466 2.446327675137 0.203682583318 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.382133021466 2.446327675137 0.203682583318 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382134148105 -2.446328141291 0.203678050715 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382134148105 -2.446328141291 0.203678050715 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382134148105 -2.446328141291 0.203678050715 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382134148105 -2.446328141291 0.203678050715 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -1.194718474834 -1.264913018079 2.796625341218 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -1.194718474834 -1.264913018079 2.796625341218 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -1.194718474834 -1.264913018079 2.796625341218 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -1.194718474834 -1.264913018079 2.796625341218 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -1.070562896398 2.414759632902 4.493475221684 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -1.070562896398 2.414759632902 4.493475221684 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -1.070564308818 -2.414768252335 4.493470569354 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -1.070564308818 -2.414768252335 4.493470569354 0.1612777588D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 0.832151260804 1.467943027136 -1.442858619555 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C7 Shell 22 SP 3 bf 66 - 69 0.832151260804 1.467943027136 -1.442858619555 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C7 Shell 23 SP 1 bf 70 - 73 0.832151260804 1.467943027136 -1.442858619555 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 0.832151260804 1.467943027136 -1.442858619555 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 0.659993203178 2.244364606637 -3.357370259316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 26 S 1 bf 81 - 81 0.659993203178 2.244364606637 -3.357370259316 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 27 S 6 bf 82 - 82 0.832151151584 -1.467941516966 -1.442860386338 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 28 SP 3 bf 83 - 86 0.832151151584 -1.467941516966 -1.442860386338 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 29 SP 1 bf 87 - 90 0.832151151584 -1.467941516966 -1.442860386338 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 30 D 1 bf 91 - 96 0.832151151584 -1.467941516966 -1.442860386338 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 0.659995732670 -2.244361207689 -3.357373027425 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 0.659995732670 -2.244361207689 -3.357373027425 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -1.346405145563 -4.512212668646 0.268280533311 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -1.346405145563 -4.512212668646 0.268280533311 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -1.346402813185 4.512212153863 0.268289076199 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -1.346402813185 4.512212153863 0.268289076199 0.1612777588D+00 0.1000000000D+01 Atom C13 Shell 37 S 6 bf 103 - 103 -3.844536505973 -1.470254316157 -1.078393308873 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 38 SP 3 bf 104 - 107 -3.844536505973 -1.470254316157 -1.078393308873 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 39 SP 1 bf 108 - 111 -3.844536505973 -1.470254316157 -1.078393308873 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 40 D 1 bf 112 - 117 -3.844536505973 -1.470254316157 -1.078393308873 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 41 S 3 bf 118 - 118 -3.958568167746 -2.208178078134 -3.013175557290 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 42 S 1 bf 119 - 119 -3.958568167746 -2.208178078134 -3.013175557290 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 43 S 3 bf 120 - 120 -5.483079852149 -2.210571214153 -0.057610642296 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 44 S 1 bf 121 - 121 -5.483079852149 -2.210571214153 -0.057610642296 0.1612777588D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -3.844535856465 1.470257725736 -1.078390401699 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 -3.844535856465 1.470257725736 -1.078390401699 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 -3.844535856465 1.470257725736 -1.078390401699 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -3.844535856465 1.470257725736 -1.078390401699 0.8000000000D+00 0.1000000000D+01 Atom H17 Shell 49 S 3 bf 137 - 137 -3.958566961638 2.208185887901 -3.013171025082 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 50 S 1 bf 138 - 138 -3.958566961638 2.208185887901 -3.013171025082 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 51 S 3 bf 139 - 139 -5.483078915692 2.210573147975 -0.057606128028 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 52 S 1 bf 140 - 140 -5.483078915692 2.210573147975 -0.057606128028 0.1612777588D+00 0.1000000000D+01 Atom O19 Shell 53 S 6 bf 141 - 141 3.262958238933 2.161503848440 -0.514202583009 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O19 Shell 54 SP 3 bf 142 - 145 3.262958238933 2.161503848440 -0.514202583009 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O19 Shell 55 SP 1 bf 146 - 149 3.262958238933 2.161503848440 -0.514202583009 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O19 Shell 56 D 1 bf 150 - 155 3.262958238933 2.161503848440 -0.514202583009 0.8000000000D+00 0.1000000000D+01 Atom O20 Shell 57 S 6 bf 156 - 156 3.262957646905 -2.161503395571 -0.514202682871 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O20 Shell 58 SP 3 bf 157 - 160 3.262957646905 -2.161503395571 -0.514202682871 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O20 Shell 59 SP 1 bf 161 - 164 3.262957646905 -2.161503395571 -0.514202682871 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O20 Shell 60 D 1 bf 165 - 170 3.262957646905 -2.161503395571 -0.514202682871 0.8000000000D+00 0.1000000000D+01 Atom C21 Shell 61 S 6 bf 171 - 171 4.430949589211 -0.000000196199 0.533913251516 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C21 Shell 62 SP 3 bf 172 - 175 4.430949589211 -0.000000196199 0.533913251516 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C21 Shell 63 SP 1 bf 176 - 179 4.430949589211 -0.000000196199 0.533913251516 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C21 Shell 64 D 1 bf 180 - 185 4.430949589211 -0.000000196199 0.533913251516 0.8000000000D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 6.434814771828 -0.000000277199 0.004492908068 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H22 Shell 66 S 1 bf 187 - 187 6.434814771828 -0.000000277199 0.004492908068 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 4.240240130563 -0.000000060783 2.603394588645 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H23 Shell 68 S 1 bf 189 - 189 4.240240130563 -0.000000060783 2.603394588645 0.1612777588D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9045406039 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+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= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mh4815\Third Year\Computational Laboratory\mhardst_ex2_endoproduct_b3lypopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. 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) = -500.585709666 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.31D-05. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.35D-13 8.48D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.75D-16 2.49D-09. InvSVY: IOpt=1 It= 1 EMax= 4.80D-15 Solved reduced A of dimension 403 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19230 -10.18889 -10.18871 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07899 -0.98862 -0.86327 -0.75196 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61385 -0.59424 Alpha occ. eigenvalues -- -0.59283 -0.52868 -0.49917 -0.49708 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42543 -0.41013 -0.40007 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34873 -0.34495 Alpha occ. eigenvalues -- -0.32556 -0.30905 -0.30234 -0.26191 -0.25765 Alpha occ. eigenvalues -- -0.23219 Alpha virt. eigenvalues -- 0.01748 0.07617 0.09737 0.11676 0.12681 Alpha virt. eigenvalues -- 0.13941 0.14529 0.14550 0.16194 0.16359 Alpha virt. eigenvalues -- 0.16518 0.18412 0.18545 0.19512 0.20679 Alpha virt. eigenvalues -- 0.21162 0.22470 0.22839 0.23839 0.23982 Alpha virt. eigenvalues -- 0.25686 0.28437 0.31688 0.34495 0.41229 Alpha virt. eigenvalues -- 0.41458 0.48268 0.50700 0.52715 0.53560 Alpha virt. eigenvalues -- 0.54082 0.55994 0.56467 0.58144 0.59635 Alpha virt. eigenvalues -- 0.60765 0.61677 0.63711 0.63898 0.65524 Alpha virt. eigenvalues -- 0.68624 0.68654 0.70832 0.73029 0.75258 Alpha virt. eigenvalues -- 0.79420 0.80296 0.81773 0.82568 0.83885 Alpha virt. eigenvalues -- 0.84187 0.85425 0.85601 0.85729 0.87662 Alpha virt. eigenvalues -- 0.88861 0.88952 0.89935 0.91901 0.93155 Alpha virt. eigenvalues -- 0.94838 0.96236 0.96400 0.97721 1.00866 Alpha virt. eigenvalues -- 1.07005 1.10728 1.10839 1.14718 1.17859 Alpha virt. eigenvalues -- 1.19557 1.21597 1.27202 1.28476 1.30088 Alpha virt. eigenvalues -- 1.38524 1.39305 1.47972 1.49595 1.50326 Alpha virt. eigenvalues -- 1.56645 1.61879 1.63613 1.68136 1.70707 Alpha virt. eigenvalues -- 1.70783 1.71252 1.74657 1.74990 1.76173 Alpha virt. eigenvalues -- 1.79892 1.83456 1.85152 1.86530 1.87802 Alpha virt. eigenvalues -- 1.92829 1.95746 1.95931 1.99935 2.01313 Alpha virt. eigenvalues -- 2.02659 2.04311 2.04569 2.05991 2.11051 Alpha virt. eigenvalues -- 2.11797 2.13723 2.21862 2.22232 2.24538 Alpha virt. eigenvalues -- 2.25091 2.28198 2.28514 2.31064 2.36415 Alpha virt. eigenvalues -- 2.41741 2.42062 2.44678 2.45426 2.48373 Alpha virt. eigenvalues -- 2.49437 2.54685 2.58989 2.63039 2.66726 Alpha virt. eigenvalues -- 2.67460 2.69678 2.69991 2.70296 2.74319 Alpha virt. eigenvalues -- 2.81978 2.84353 2.87858 2.88833 2.93722 Alpha virt. eigenvalues -- 2.97036 3.14589 4.02869 4.18227 4.20394 Alpha virt. eigenvalues -- 4.27530 4.29376 4.41840 4.42206 4.56473 Alpha virt. eigenvalues -- 4.57009 4.72381 4.98116 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14799 -10.27033 -10.23773 -10.23754 1 1 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 3 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 0.00006 5 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 6 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 7 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 8 3PY 0.00002 -0.00005 0.00012 -0.00040 0.00207 9 3PZ 0.00001 -0.00019 -0.00044 -0.00042 0.00107 10 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 11 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 12 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 13 4XY 0.00002 0.00000 0.00001 -0.00006 0.00009 14 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 -0.00007 16 2 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 17 2S 0.00005 0.00006 0.00017 -0.00021 0.00041 18 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 19 2PY -0.00002 -0.00001 -0.00003 0.00004 -0.00002 20 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 21 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 22 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 23 3PY 0.00005 0.00016 0.00067 -0.00046 0.00144 24 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 25 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 26 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 27 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 28 4XY 0.00002 0.00003 0.00004 -0.00002 0.00007 29 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 30 4YZ 0.00000 0.00001 0.00003 -0.00003 0.00002 31 3 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 32 2S -0.00005 0.00006 0.00017 -0.00021 -0.00041 33 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 34 2PY -0.00002 0.00001 0.00003 -0.00004 -0.00002 35 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 36 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 37 3PX 0.00017 -0.00030 -0.00020 0.00182 0.00267 38 3PY 0.00005 -0.00017 -0.00067 0.00046 0.00144 39 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 40 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 41 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 42 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 43 4XY 0.00002 -0.00003 -0.00004 0.00002 0.00007 44 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 0.00002 46 4 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 47 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 48 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 49 2PY 0.00000 -0.00004 -0.00003 -0.00007 0.00006 50 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 51 3S 0.00009 0.00025 0.00091 0.00003 0.00294 52 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 53 3PY 0.00002 0.00005 -0.00012 0.00040 0.00207 54 3PZ -0.00001 -0.00019 -0.00044 -0.00042 -0.00107 55 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 56 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 57 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 58 4XY 0.00002 0.00000 -0.00001 0.00006 0.00009 59 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 60 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00007 61 5 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 62 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 63 6 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 64 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 65 7 C 1S 0.00001 -0.00001 -0.00018 0.70224 -0.70254 66 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 67 2PX 0.00026 0.00020 0.00001 0.00041 -0.00029 68 2PY 0.00009 0.00010 0.00016 -0.00008 -0.00005 69 2PZ 0.00011 0.00006 -0.00002 0.00038 -0.00042 70 3S -0.00158 -0.00119 0.00121 -0.01053 0.02516 71 3PX -0.00142 -0.00073 0.00080 0.00035 -0.00035 72 3PY -0.00030 -0.00041 -0.00052 -0.00067 -0.00479 73 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 74 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 75 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00582 76 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 77 4XY 0.00006 0.00007 -0.00004 0.00006 0.00001 78 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 79 4YZ 0.00002 0.00004 -0.00001 -0.00010 -0.00002 80 8 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 81 2S -0.00002 0.00011 0.00025 0.00155 -0.00120 82 9 C 1S -0.00001 -0.00001 -0.00018 0.70220 0.70258 83 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 84 2PX -0.00026 0.00021 0.00001 0.00041 0.00029 85 2PY 0.00009 -0.00010 -0.00016 0.00008 -0.00005 86 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 87 3S 0.00157 -0.00121 0.00121 -0.01053 -0.02516 88 3PX 0.00141 -0.00074 0.00080 0.00035 0.00035 89 3PY -0.00030 0.00041 0.00052 0.00067 -0.00479 90 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 91 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 92 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 93 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 94 4XY 0.00006 -0.00007 0.00004 -0.00006 0.00001 95 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 96 4YZ 0.00002 -0.00004 0.00001 0.00010 -0.00002 97 10 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 98 2S 0.00002 0.00010 0.00025 0.00155 0.00120 99 11 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 100 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 101 12 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 102 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 103 13 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 104 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 105 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 106 2PY 0.00001 0.00002 -0.00003 -0.00002 0.00004 107 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 108 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 109 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 110 3PY 0.00012 0.00007 0.00014 -0.00009 -0.00025 111 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 112 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 113 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 114 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 115 4XY 0.00000 0.00002 0.00001 -0.00002 0.00004 116 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 117 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 118 14 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 119 2S -0.00004 0.00004 0.00001 -0.00041 -0.00053 120 15 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 121 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 122 16 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 123 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 124 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 125 2PY 0.00001 -0.00002 0.00003 0.00002 0.00004 126 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 127 3S -0.00067 -0.00047 0.00016 0.00054 -0.00079 128 3PX -0.00045 -0.00026 0.00025 0.00044 -0.00097 129 3PY 0.00011 -0.00007 -0.00014 0.00009 -0.00025 130 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 131 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 132 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 133 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 134 4XY 0.00000 -0.00002 -0.00001 0.00002 0.00004 135 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 136 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 137 17 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 138 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 139 18 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 140 2S -0.00015 -0.00006 0.00011 0.00041 -0.00062 141 19 O 1S 0.70492 0.69895 -0.00008 -0.00006 0.00017 142 2S 0.01821 0.01813 -0.00003 -0.00006 0.00059 143 2PX -0.00024 -0.00023 -0.00010 0.00009 -0.00006 144 2PY -0.00060 -0.00056 0.00002 -0.00001 -0.00003 145 2PZ 0.00006 0.00008 -0.00005 0.00006 0.00001 146 3S 0.00958 0.00938 0.00131 0.00086 -0.00504 147 3PX -0.00036 -0.00022 0.00064 -0.00051 0.00128 148 3PY -0.00022 -0.00040 0.00028 0.00047 0.00055 149 3PZ -0.00006 -0.00009 0.00026 -0.00028 -0.00009 150 4XX -0.00588 -0.00581 -0.00019 -0.00036 0.00057 151 4YY -0.00587 -0.00589 -0.00050 -0.00002 0.00045 152 4ZZ -0.00586 -0.00579 0.00001 -0.00012 0.00035 153 4XY 0.00001 0.00000 0.00017 -0.00009 0.00012 154 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 155 4YZ 0.00002 0.00002 0.00022 0.00000 0.00009 156 20 O 1S -0.69894 0.70492 -0.00008 -0.00006 -0.00017 157 2S -0.01806 0.01829 -0.00003 -0.00006 -0.00059 158 2PX 0.00024 -0.00024 -0.00010 0.00009 0.00006 159 2PY -0.00059 0.00056 -0.00002 0.00001 -0.00003 160 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 161 3S -0.00950 0.00946 0.00131 0.00086 0.00504 162 3PX 0.00035 -0.00022 0.00064 -0.00051 -0.00128 163 3PY -0.00022 0.00040 -0.00028 -0.00047 0.00055 164 3PZ 0.00006 -0.00009 0.00026 -0.00028 0.00009 165 4XX 0.00583 -0.00586 -0.00019 -0.00036 -0.00057 166 4YY 0.00581 -0.00594 -0.00050 -0.00002 -0.00045 167 4ZZ 0.00581 -0.00584 0.00001 -0.00012 -0.00035 168 4XY 0.00001 0.00000 -0.00017 0.00009 0.00012 169 4XZ 0.00000 -0.00004 -0.00016 -0.00021 -0.00028 170 4YZ 0.00002 -0.00002 -0.00022 0.00000 0.00009 171 21 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 172 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 173 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 174 2PY 0.00044 0.00000 0.00000 0.00000 0.00016 175 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 176 3S -0.00001 -0.00295 -0.01382 0.00293 0.00000 177 3PX 0.00000 0.00061 0.00077 -0.00182 0.00000 178 3PY -0.00122 0.00001 0.00000 0.00000 0.00006 179 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 180 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 181 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 182 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 183 4XY -0.00012 0.00000 0.00000 0.00000 0.00000 184 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 185 4YZ -0.00015 0.00000 0.00000 0.00000 0.00004 186 22 H 1S 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-0.000230 -0.002562 -0.000133 16 C -0.033788 0.000160 -0.016253 0.000491 0.005288 -0.036563 17 H -0.005205 0.006535 0.001435 -0.000441 -0.000157 -0.001859 18 H 0.003783 -0.000230 0.000220 0.000020 -0.000133 -0.002562 19 O 0.246268 -0.041642 -0.036354 0.002297 -0.000065 0.000431 20 O -0.036354 0.002297 0.246268 -0.041642 0.000431 -0.000065 21 C -0.059580 0.006306 -0.059580 0.006306 -0.000365 -0.000365 22 H 0.003248 0.000261 0.003248 0.000261 -0.000004 -0.000004 23 H 0.001240 -0.000527 0.001240 -0.000527 0.000090 0.000090 13 14 15 16 17 18 1 C -0.030767 0.000968 0.002200 -0.029882 0.005205 -0.004543 2 C -0.043915 0.001132 0.001518 0.327557 -0.036322 -0.025572 3 C 0.327557 -0.036322 -0.025572 -0.043915 0.001132 0.001518 4 C -0.029882 0.005205 -0.004543 -0.030767 0.000968 0.002200 5 H -0.000116 0.000018 -0.000009 0.003025 -0.000170 0.000506 6 H 0.003025 -0.000170 0.000506 -0.000116 0.000018 -0.000009 7 C -0.016253 0.001435 0.000220 -0.033788 -0.005205 0.003783 8 H 0.000491 -0.000441 0.000020 0.000160 0.006535 -0.000230 9 C -0.033788 -0.005205 0.003783 -0.016253 0.001435 0.000220 10 H 0.000160 0.006535 -0.000230 0.000491 -0.000441 0.000020 11 H -0.036563 -0.001859 -0.002562 0.005288 -0.000157 -0.000133 12 H 0.005288 -0.000157 -0.000133 -0.036563 -0.001859 -0.002562 13 C 5.111679 0.360617 0.367226 0.351536 -0.032472 -0.030264 14 H 0.360617 0.605970 -0.036780 -0.032472 -0.008681 0.004278 15 H 0.367226 -0.036780 0.583372 -0.030264 0.004278 -0.009859 16 C 0.351536 -0.032472 -0.030264 5.111679 0.360617 0.367226 17 H -0.032472 -0.008681 0.004278 0.360617 0.605970 -0.036780 18 H -0.030264 0.004278 -0.009859 0.367226 -0.036780 0.583372 19 O 0.000215 0.000001 0.000001 0.002811 0.000069 -0.000061 20 O 0.002811 0.000069 -0.000061 0.000215 0.000001 0.000001 21 C -0.000047 -0.000008 0.000002 -0.000047 -0.000008 0.000002 22 H 0.000014 0.000000 0.000000 0.000014 0.000000 0.000000 23 H -0.000086 -0.000003 0.000001 -0.000086 -0.000003 0.000001 19 20 21 22 23 1 C 0.005344 -0.000937 0.001176 0.000367 0.001422 2 C -0.049857 0.000024 0.000411 -0.000444 0.002646 3 C 0.000024 -0.049857 0.000411 -0.000444 0.002646 4 C -0.000937 0.005344 0.001176 0.000367 0.001422 5 H 0.000133 -0.000027 -0.000082 -0.000003 0.000312 6 H -0.000027 0.000133 -0.000082 -0.000003 0.000312 7 C 0.246268 -0.036354 -0.059580 0.003248 0.001240 8 H -0.041642 0.002297 0.006306 0.000261 -0.000527 9 C -0.036354 0.246268 -0.059580 0.003248 0.001240 10 H 0.002297 -0.041642 0.006306 0.000261 -0.000527 11 H -0.000065 0.000431 -0.000365 -0.000004 0.000090 12 H 0.000431 -0.000065 -0.000365 -0.000004 0.000090 13 C 0.000215 0.002811 -0.000047 0.000014 -0.000086 14 H 0.000001 0.000069 -0.000008 0.000000 -0.000003 15 H 0.000001 -0.000061 0.000002 0.000000 0.000001 16 C 0.002811 0.000215 -0.000047 0.000014 -0.000086 17 H 0.000069 0.000001 -0.000008 0.000000 -0.000003 18 H -0.000061 0.000001 0.000002 0.000000 0.000001 19 O 8.247657 -0.048659 0.264806 -0.034086 -0.049628 20 O -0.048659 8.247657 0.264807 -0.034086 -0.049628 21 C 0.264806 0.264807 4.639501 0.364974 0.358842 22 H -0.034086 -0.034086 0.364974 0.627443 -0.069900 23 H -0.049628 -0.049628 0.358842 -0.069900 0.673693 Mulliken charges: 1 1 C -0.113995 2 C -0.147983 3 C -0.147983 4 C -0.113994 5 H 0.131079 6 H 0.131079 7 C 0.129740 8 H 0.133409 9 C 0.129740 10 H 0.133409 11 H 0.131875 12 H 0.131875 13 C -0.276466 14 H 0.135869 15 H 0.146886 16 C -0.276466 17 H 0.135869 18 H 0.146886 19 O -0.508741 20 O -0.508741 21 C 0.211445 22 H 0.138778 23 H 0.126430 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017084 2 C -0.016108 3 C -0.016108 4 C 0.017085 7 C 0.263149 9 C 0.263149 13 C 0.006289 16 C 0.006289 19 O -0.508741 20 O -0.508741 21 C 0.476653 APT charges: 1 1 C -0.035093 2 C 0.049114 3 C 0.049114 4 C -0.035092 5 H 0.011825 6 H 0.011825 7 C 0.434877 8 H -0.070863 9 C 0.434877 10 H -0.070863 11 H -0.043167 12 H -0.043167 13 C 0.091028 14 H -0.042339 15 H -0.040314 16 C 0.091028 17 H -0.042338 18 H -0.040314 19 O -0.688284 20 O -0.688284 21 C 0.839649 22 H -0.080076 23 H -0.093142 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023267 2 C 0.005947 3 C 0.005947 4 C -0.023267 7 C 0.364014 9 C 0.364014 13 C 0.008375 16 C 0.008375 19 O -0.688284 20 O -0.688284 21 C 0.666431 Electronic spatial extent (au): = 1343.1298 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6759 Y= 0.0000 Z= 0.0873 Tot= 1.6782 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8805 YY= -66.7227 ZZ= -62.1818 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9522 YY= -1.7943 ZZ= 2.7465 XY= 0.0000 XZ= 1.9472 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3690 YYY= 0.0000 ZZZ= -1.2839 XYY= -6.8175 XXY= 0.0000 XXZ= 3.2822 XZZ= 5.0447 YZZ= 0.0000 YYZ= 1.6170 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7647 YYYY= -445.5930 ZZZZ= -349.6561 XXXY= 0.0000 XXXZ= 5.4093 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3184 ZZZY= 0.0000 XXYY= -250.0613 XXZZ= -222.8247 YYZZ= -128.5660 XXYZ= 0.0000 YYXZ= -0.8291 ZZXY= 0.0000 N-N= 6.749045406039D+02 E-N=-2.515049587862D+03 KE= 4.960199777124D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147998 29.025981 2 O -19.147994 29.025869 3 O -10.270333 15.888441 4 O -10.237730 15.886679 5 O -10.237544 15.894771 6 O -10.192323 15.894563 7 O -10.192296 15.885559 8 O -10.188889 15.882879 9 O -10.188709 15.889439 10 O -10.182190 15.875087 11 O -10.181339 15.888672 12 O -1.078989 2.271068 13 O -0.988616 2.734648 14 O -0.863268 1.364133 15 O -0.751962 1.611654 16 O -0.750892 1.498668 17 O -0.742103 1.487888 18 O -0.639406 1.697289 19 O -0.613850 1.655381 20 O -0.594244 1.496183 21 O -0.592828 1.385390 22 O -0.528681 1.004314 23 O -0.499171 1.573325 24 O -0.497083 1.188424 25 O -0.482783 1.455009 26 O -0.463441 1.149632 27 O -0.438171 1.470923 28 O -0.425426 1.185462 29 O -0.410126 1.247983 30 O -0.400071 1.349255 31 O -0.392427 1.552764 32 O -0.380532 1.272479 33 O -0.377136 1.418409 34 O -0.348731 1.567407 35 O -0.344947 1.573799 36 O -0.325559 2.237710 37 O -0.309050 1.459763 38 O -0.302342 1.579860 39 O -0.261912 1.611761 40 O -0.257654 2.138159 41 O -0.232193 1.733312 42 V 0.017482 1.384875 43 V 0.076168 0.907096 44 V 0.097365 1.289540 45 V 0.116763 0.925691 46 V 0.126808 1.647620 47 V 0.139414 1.037155 48 V 0.145285 1.227434 49 V 0.145503 1.325933 50 V 0.161936 1.279476 51 V 0.163586 1.436987 52 V 0.165183 1.462357 53 V 0.184123 1.231081 54 V 0.185453 1.244253 55 V 0.195123 1.330597 56 V 0.206794 1.718757 57 V 0.211622 1.643909 58 V 0.224696 1.678503 59 V 0.228391 1.345015 60 V 0.238389 2.263403 61 V 0.239821 1.342452 62 V 0.256862 1.672028 63 V 0.284374 1.908971 64 V 0.316882 2.133841 65 V 0.344948 1.940916 66 V 0.412293 2.091657 67 V 0.414575 2.299322 68 V 0.482676 1.591803 69 V 0.507002 2.120443 70 V 0.527150 1.955583 71 V 0.535600 1.883985 72 V 0.540819 2.627144 73 V 0.559943 2.118046 74 V 0.564669 2.335899 75 V 0.581439 1.864843 76 V 0.596352 2.428322 77 V 0.607651 2.275571 78 V 0.616774 2.488633 79 V 0.637114 2.072674 80 V 0.638983 2.727333 81 V 0.655242 2.555871 82 V 0.686237 2.595841 83 V 0.686541 2.258270 84 V 0.708320 2.306649 85 V 0.730288 2.110526 86 V 0.752580 2.250230 87 V 0.794200 2.417599 88 V 0.802965 2.483030 89 V 0.817733 2.356002 90 V 0.825677 2.815848 91 V 0.838847 2.570312 92 V 0.841873 2.706074 93 V 0.854250 2.521623 94 V 0.856011 2.397089 95 V 0.857287 2.699807 96 V 0.876621 2.743664 97 V 0.888614 2.396595 98 V 0.889517 2.818878 99 V 0.899351 2.612381 100 V 0.919011 2.545548 101 V 0.931546 2.697167 102 V 0.948381 2.792726 103 V 0.962361 2.762706 104 V 0.963996 2.503823 105 V 0.977211 2.597661 106 V 1.008659 2.595918 107 V 1.070052 2.655722 108 V 1.107284 2.603960 109 V 1.108395 2.749728 110 V 1.147185 2.600433 111 V 1.178591 2.470557 112 V 1.195568 2.770000 113 V 1.215969 2.252910 114 V 1.272024 2.385701 115 V 1.284763 2.421333 116 V 1.300882 2.671028 117 V 1.385235 2.960435 118 V 1.393055 2.854291 119 V 1.479716 2.625861 120 V 1.495949 2.645319 121 V 1.503255 2.698759 122 V 1.566450 2.836090 123 V 1.618788 2.806216 124 V 1.636134 2.820427 125 V 1.681360 2.894369 126 V 1.707070 3.007396 127 V 1.707829 2.953053 128 V 1.712524 3.023337 129 V 1.746568 3.099209 130 V 1.749903 3.004474 131 V 1.761730 3.038175 132 V 1.798917 3.075236 133 V 1.834563 3.160278 134 V 1.851517 3.052985 135 V 1.865297 3.147613 136 V 1.878024 3.566750 137 V 1.928291 3.416748 138 V 1.957461 3.268099 139 V 1.959314 3.422269 140 V 1.999351 3.446629 141 V 2.013133 3.953230 142 V 2.026592 3.614358 143 V 2.043107 3.411247 144 V 2.045694 3.627914 145 V 2.059906 3.704421 146 V 2.110506 3.472659 147 V 2.117974 3.452109 148 V 2.137227 3.626169 149 V 2.218622 3.816834 150 V 2.222319 3.630803 151 V 2.245380 3.723313 152 V 2.250909 3.950039 153 V 2.281981 3.635785 154 V 2.285141 3.655768 155 V 2.310638 3.675894 156 V 2.364155 3.797254 157 V 2.417413 3.755017 158 V 2.420620 3.906993 159 V 2.446778 3.920804 160 V 2.454261 3.866071 161 V 2.483733 3.935948 162 V 2.494368 3.967440 163 V 2.546848 4.033899 164 V 2.589893 4.107124 165 V 2.630394 4.335076 166 V 2.667259 4.166529 167 V 2.674601 4.225402 168 V 2.696780 4.184036 169 V 2.699911 4.172485 170 V 2.702963 4.205344 171 V 2.743190 4.380232 172 V 2.819783 4.336421 173 V 2.843532 4.520627 174 V 2.878582 4.677361 175 V 2.888331 4.567116 176 V 2.937216 4.677358 177 V 2.970355 4.504434 178 V 3.145887 5.105380 179 V 4.028691 10.807946 180 V 4.182270 10.211166 181 V 4.203938 10.679580 182 V 4.275304 10.184734 183 V 4.293757 10.399081 184 V 4.418404 10.691482 185 V 4.422057 10.511188 186 V 4.564728 10.565213 187 V 4.570094 10.684305 188 V 4.723809 11.154758 189 V 4.981159 11.892819 Total kinetic energy from orbitals= 4.960199777124D+02 Exact polarizability: 91.665 0.000 87.260 4.525 0.000 85.070 Approx polarizability: 121.206 0.000 141.878 5.898 0.000 125.784 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3539 -0.0010 -0.0006 -0.0004 9.0335 9.5558 Low frequencies --- 81.9684 179.5497 221.6271 Diagonal vibrational polarizability: 11.8488345 3.6618457 7.4779232 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 81.9683 179.5450 221.6267 Red. masses -- 4.7995 2.3090 1.8452 Frc consts -- 0.0190 0.0439 0.0534 IR Inten -- 0.0560 6.1774 0.0038 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 5 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 6 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 7 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 8 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 9 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 10 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 11 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 12 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 13 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 16 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 17 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 18 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 19 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 20 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 21 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 22 1 0.00 -0.06 0.00 -0.09 0.00 0.63 0.00 -0.01 0.00 23 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 4 5 6 A A A Frequencies -- 223.0698 340.7751 349.3911 Red. masses -- 4.2823 4.5556 2.5008 Frc consts -- 0.1255 0.3117 0.1799 IR Inten -- 5.8868 0.1459 1.0235 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 -0.04 0.06 0.03 0.12 0.00 0.07 2 6 -0.02 0.00 -0.11 -0.06 0.05 0.04 -0.03 0.00 0.07 3 6 -0.02 0.00 -0.11 0.06 0.05 -0.04 -0.03 0.00 0.07 4 6 0.20 0.00 -0.12 0.04 0.06 -0.03 0.12 0.00 0.07 5 1 0.44 0.00 -0.14 -0.09 0.03 0.05 0.37 0.00 0.05 6 1 0.44 0.00 -0.14 0.09 0.03 -0.05 0.37 0.00 0.05 7 6 0.00 0.00 -0.06 0.06 0.18 0.05 -0.08 0.01 0.04 8 1 0.14 0.01 -0.07 0.05 0.27 0.09 -0.12 0.00 0.04 9 6 0.00 0.00 -0.06 -0.06 0.18 -0.05 -0.08 -0.01 0.04 10 1 0.14 -0.01 -0.07 -0.05 0.27 -0.09 -0.12 0.00 0.04 11 1 -0.02 0.00 -0.12 0.29 0.06 -0.03 -0.04 0.00 0.08 12 1 -0.02 0.00 -0.12 -0.29 0.06 0.03 -0.04 0.00 0.08 13 6 -0.09 0.00 0.04 0.04 -0.16 -0.04 0.09 0.00 -0.13 14 1 -0.21 0.00 0.05 0.16 -0.12 -0.06 0.34 0.00 -0.15 15 1 -0.02 0.00 0.14 0.04 -0.26 -0.12 -0.05 0.00 -0.35 16 6 -0.09 0.00 0.04 -0.04 -0.16 0.04 0.09 0.00 -0.13 17 1 -0.21 0.00 0.05 -0.16 -0.12 0.06 0.34 0.00 -0.15 18 1 -0.02 0.00 0.14 -0.04 -0.26 0.12 -0.05 0.00 -0.35 19 8 -0.10 0.02 0.19 0.21 -0.04 -0.10 -0.07 0.00 -0.01 20 8 -0.10 -0.02 0.19 -0.21 -0.04 0.10 -0.07 0.00 -0.01 21 6 0.01 0.00 0.04 0.00 -0.12 0.00 -0.08 0.00 -0.02 22 1 -0.04 0.00 -0.18 0.00 -0.32 0.00 -0.08 0.00 -0.02 23 1 0.25 0.00 0.06 0.00 -0.03 0.00 -0.07 0.00 -0.02 7 8 9 A A A Frequencies -- 408.3498 482.7962 568.3688 Red. masses -- 4.3971 3.6532 4.1838 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3747 1.2700 1.0321 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 5 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 6 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 7 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 8 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 9 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 10 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 11 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 12 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 13 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 16 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 17 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 18 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 19 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 20 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 21 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 22 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 23 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 10 11 12 A A A Frequencies -- 641.3673 652.8370 734.0047 Red. masses -- 5.7701 4.1350 1.7522 Frc consts -- 1.3984 1.0383 0.5562 IR Inten -- 1.0202 0.0467 38.7826 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 2 6 -0.02 0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 3 6 -0.02 -0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 4 6 -0.04 -0.01 -0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 5 1 0.23 -0.22 -0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 6 1 0.23 0.22 -0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 7 6 -0.08 0.05 0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 8 1 -0.07 -0.17 0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 9 6 -0.08 -0.05 0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 10 1 -0.07 0.17 0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 11 1 -0.06 -0.30 0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 12 1 -0.06 0.30 0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 13 6 0.12 -0.04 0.07 0.17 0.08 0.08 0.07 0.01 0.03 14 1 -0.04 0.03 0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 15 1 0.09 0.09 0.11 0.28 -0.01 0.19 0.09 0.06 0.11 16 6 0.12 0.04 0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 17 1 -0.04 -0.03 0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 18 1 0.09 -0.09 0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 19 8 0.01 -0.01 -0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 20 8 0.01 0.01 -0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 21 6 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 23 1 -0.02 0.00 -0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 13 14 15 A A A Frequencies -- 744.4181 791.7272 812.5403 Red. masses -- 7.1326 2.1546 4.8456 Frc consts -- 2.3288 0.7957 1.8849 IR Inten -- 3.8426 4.4235 6.3596 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 0.02 0.00 -0.01 -0.05 -0.04 -0.08 2 6 -0.02 0.05 0.02 0.05 -0.10 -0.05 0.06 0.04 -0.03 3 6 -0.02 -0.05 0.02 0.05 0.10 -0.05 -0.06 0.04 0.03 4 6 0.08 0.00 0.01 0.02 0.00 -0.01 0.05 -0.04 0.08 5 1 -0.36 -0.03 0.06 -0.02 0.07 -0.05 -0.18 0.04 -0.13 6 1 -0.36 0.03 0.06 -0.02 -0.07 -0.05 0.18 0.04 0.13 7 6 0.08 0.14 0.03 -0.02 -0.08 0.15 -0.03 0.20 -0.09 8 1 0.00 0.01 -0.02 -0.11 -0.23 0.09 -0.06 0.23 -0.09 9 6 0.08 -0.14 0.03 -0.02 0.08 0.15 0.03 0.20 0.09 10 1 0.00 -0.01 -0.02 -0.11 0.23 0.09 0.06 0.23 0.09 11 1 -0.13 -0.05 0.08 0.09 0.10 -0.11 0.20 0.05 -0.10 12 1 -0.13 0.05 0.08 0.09 -0.10 -0.11 -0.20 0.05 0.10 13 6 -0.06 0.00 -0.02 0.02 0.02 -0.07 -0.17 -0.05 -0.05 14 1 -0.01 0.01 -0.03 -0.31 -0.24 0.05 -0.06 0.03 -0.09 15 1 -0.08 -0.02 -0.07 0.19 0.20 0.32 -0.29 0.04 -0.18 16 6 -0.06 0.00 -0.02 0.02 -0.02 -0.07 0.17 -0.05 0.05 17 1 -0.01 -0.01 -0.03 -0.31 0.24 0.05 0.06 0.03 0.09 18 1 -0.08 0.02 -0.07 0.19 -0.20 0.32 0.29 0.04 0.18 19 8 0.05 0.40 0.03 -0.02 0.03 -0.02 -0.18 -0.14 -0.04 20 8 0.05 -0.40 0.03 -0.02 -0.03 -0.02 0.18 -0.14 0.04 21 6 -0.15 0.00 -0.13 -0.04 0.00 -0.03 0.00 -0.03 0.00 22 1 -0.12 0.00 0.04 -0.04 0.00 0.00 0.00 0.30 0.00 23 1 -0.41 0.00 -0.18 -0.09 0.00 -0.04 0.00 0.03 0.00 16 17 18 A A A Frequencies -- 834.6818 859.3616 865.8359 Red. masses -- 2.1962 2.7224 2.1308 Frc consts -- 0.9015 1.1846 0.9412 IR Inten -- 0.1428 4.1385 9.2154 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.10 -0.02 -0.04 0.13 0.04 0.00 0.00 2 6 0.03 0.12 0.02 0.06 0.15 0.01 -0.11 -0.03 0.00 3 6 0.03 -0.12 0.02 -0.06 0.15 -0.01 -0.11 0.03 0.00 4 6 0.00 -0.01 0.10 0.02 -0.04 -0.13 0.04 0.00 0.00 5 1 0.04 -0.02 0.12 -0.12 -0.30 0.32 -0.19 0.03 -0.01 6 1 0.04 0.02 0.12 0.12 -0.30 -0.32 -0.19 -0.03 -0.01 7 6 0.00 0.06 -0.07 0.06 -0.01 -0.16 -0.02 0.08 -0.03 8 1 0.05 0.13 -0.05 0.15 -0.23 -0.26 0.03 0.17 0.00 9 6 0.00 -0.06 -0.07 -0.06 -0.01 0.16 -0.02 -0.08 -0.03 10 1 0.05 -0.13 -0.05 -0.15 -0.23 0.26 0.03 -0.17 0.00 11 1 0.08 -0.12 0.11 -0.06 0.15 0.00 -0.45 0.03 0.01 12 1 0.08 0.12 0.11 0.06 0.15 0.00 -0.45 -0.03 0.01 13 6 -0.02 -0.09 -0.11 0.03 -0.05 0.01 0.10 0.13 0.00 14 1 -0.37 -0.35 0.02 0.08 -0.14 0.05 -0.08 -0.06 0.09 15 1 0.04 0.24 0.23 0.09 -0.12 0.06 0.11 0.34 0.17 16 6 -0.02 0.09 -0.11 -0.03 -0.05 -0.01 0.10 -0.13 0.00 17 1 -0.37 0.35 0.02 -0.08 -0.14 -0.05 -0.08 0.06 0.09 18 1 0.04 -0.24 0.23 -0.09 -0.12 -0.06 0.11 -0.34 0.17 19 8 0.00 -0.03 0.01 -0.02 0.01 0.02 0.02 -0.02 0.00 20 8 0.00 0.03 0.01 0.02 0.01 -0.02 0.02 0.02 0.00 21 6 0.00 0.00 0.01 0.00 -0.02 0.00 0.02 0.00 0.02 22 1 0.00 0.00 -0.02 0.00 -0.03 0.00 0.02 0.00 0.00 23 1 0.05 0.00 0.01 0.00 0.01 0.00 0.06 0.00 0.02 19 20 21 A A A Frequencies -- 916.2444 959.7183 971.4267 Red. masses -- 2.3678 2.3707 1.3478 Frc consts -- 1.1712 1.2865 0.7494 IR Inten -- 12.2027 0.0118 0.7718 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 5 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 6 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 7 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 8 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 9 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 10 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 11 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 12 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 13 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 1 -0.09 -0.10 -0.15 0.00 -0.01 -0.06 -0.06 0.02 -0.05 16 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 17 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 18 1 0.09 -0.10 0.15 0.00 0.01 -0.06 0.06 0.02 0.05 19 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 20 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 21 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 22 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 23 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 997.6344 999.5682 1003.2218 Red. masses -- 3.1249 4.9562 2.1907 Frc consts -- 1.8324 2.9176 1.2991 IR Inten -- 51.8230 10.0763 3.8791 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.06 -0.01 -0.01 -0.02 0.06 0.01 0.13 2 6 0.05 -0.05 -0.02 0.07 -0.01 0.02 -0.09 -0.08 -0.08 3 6 -0.05 -0.05 0.02 0.07 0.01 0.02 0.09 -0.08 0.08 4 6 -0.02 0.02 -0.06 -0.01 0.01 -0.02 -0.06 0.01 -0.13 5 1 -0.08 -0.05 0.11 0.07 -0.04 0.00 -0.10 -0.17 0.26 6 1 0.08 -0.05 -0.11 0.07 0.04 0.00 0.10 -0.17 -0.26 7 6 -0.11 0.05 0.00 0.22 0.13 0.11 0.02 0.02 -0.01 8 1 -0.39 0.01 0.00 0.27 0.19 0.12 0.13 0.05 -0.01 9 6 0.11 0.05 0.00 0.22 -0.13 0.11 -0.02 0.02 0.01 10 1 0.39 0.01 0.00 0.27 -0.19 0.12 -0.13 0.05 0.01 11 1 -0.17 -0.05 0.12 -0.17 0.00 0.14 0.33 -0.07 0.27 12 1 0.17 -0.05 -0.12 -0.17 0.00 0.14 -0.33 -0.07 -0.27 13 6 0.00 0.01 0.08 -0.07 0.07 -0.02 -0.04 0.05 0.05 14 1 0.25 -0.02 0.08 -0.07 0.16 -0.05 0.12 0.14 0.01 15 1 -0.14 0.01 -0.14 0.01 -0.11 -0.01 -0.22 0.14 -0.17 16 6 0.00 0.01 -0.08 -0.07 -0.07 -0.02 0.04 0.05 -0.05 17 1 -0.25 -0.02 -0.08 -0.07 -0.16 -0.05 -0.12 0.14 -0.01 18 1 0.14 0.01 0.14 0.01 0.11 -0.01 0.22 0.14 0.17 19 8 -0.05 0.11 -0.04 -0.05 -0.15 0.01 0.02 -0.04 0.01 20 8 0.05 0.11 0.04 -0.05 0.15 0.01 -0.02 -0.04 -0.01 21 6 0.00 -0.29 0.00 -0.26 0.00 -0.20 0.00 0.07 0.00 22 1 0.00 -0.37 0.00 -0.28 0.00 -0.25 0.00 0.12 0.00 23 1 0.00 -0.16 0.00 -0.18 0.00 -0.19 0.00 0.03 0.00 25 26 27 A A A Frequencies -- 1035.0133 1050.6949 1055.9100 Red. masses -- 3.8636 2.7541 2.4283 Frc consts -- 2.4385 1.7914 1.5951 IR Inten -- 0.6982 6.8672 9.3000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.03 0.04 0.12 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.03 -0.04 0.12 4 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 5 1 -0.04 -0.18 -0.01 0.14 0.02 -0.02 0.04 -0.26 0.10 6 1 0.04 -0.18 0.01 0.14 -0.02 -0.02 0.04 0.26 0.10 7 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 8 1 -0.11 -0.27 0.04 -0.20 0.35 0.13 -0.01 -0.22 -0.09 9 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 10 1 0.11 -0.27 -0.04 -0.20 -0.35 0.13 -0.01 0.22 -0.09 11 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 12 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 13 6 -0.14 -0.03 -0.01 -0.06 0.14 -0.04 -0.04 0.15 -0.03 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.05 0.04 0.02 15 1 -0.25 0.01 -0.15 0.05 -0.06 -0.01 -0.21 0.45 -0.08 16 6 0.14 -0.03 0.01 -0.06 -0.14 -0.04 -0.04 -0.15 -0.03 17 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.05 -0.04 0.02 18 1 0.25 0.01 0.15 0.05 0.06 -0.01 -0.21 -0.45 -0.08 19 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 20 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 21 6 0.00 -0.02 0.00 0.05 0.00 0.05 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 23 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.05 0.00 -0.01 28 29 30 A A A Frequencies -- 1108.5530 1114.8166 1140.4736 Red. masses -- 6.9919 1.7379 2.7944 Frc consts -- 5.0624 1.2726 2.1414 IR Inten -- 18.1021 0.1952 165.9236 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 0.01 0.00 0.00 2 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 -0.03 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 -0.03 0.00 0.00 4 6 -0.03 0.00 0.03 -0.01 0.03 0.01 0.01 0.00 0.00 5 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 -0.02 -0.03 0.02 6 1 0.02 -0.07 -0.02 0.01 0.18 0.11 -0.02 0.03 0.02 7 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 -0.10 -0.05 -0.03 8 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 0.22 0.08 9 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 -0.10 0.05 -0.03 10 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 -0.22 0.08 11 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 0.23 0.00 -0.19 12 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 0.23 0.00 -0.19 13 6 0.01 0.02 0.00 -0.05 0.00 0.11 0.01 0.00 0.01 14 1 -0.01 0.05 -0.01 0.26 0.10 0.05 0.03 -0.02 0.02 15 1 0.05 -0.04 0.01 -0.17 -0.13 -0.18 -0.07 0.14 -0.03 16 6 -0.01 0.02 0.00 0.05 0.00 -0.11 0.01 0.00 0.01 17 1 0.01 0.05 0.01 -0.26 0.10 -0.05 0.03 0.02 0.02 18 1 -0.05 -0.04 -0.01 0.17 -0.13 0.18 -0.07 -0.14 -0.03 19 8 -0.18 0.08 -0.11 0.00 0.00 0.02 0.11 -0.05 0.11 20 8 0.18 0.08 0.11 0.00 0.00 -0.02 0.11 0.05 0.11 21 6 0.00 -0.22 0.00 0.00 0.02 0.00 -0.08 0.00 -0.24 22 1 0.00 0.12 0.00 0.00 -0.07 0.00 0.09 0.00 0.34 23 1 0.00 0.30 0.00 0.00 0.05 0.00 -0.56 0.00 -0.27 31 32 33 A A A Frequencies -- 1152.8553 1175.9340 1195.8417 Red. masses -- 1.0373 1.3445 1.7367 Frc consts -- 0.8123 1.0954 1.4632 IR Inten -- 1.5596 14.4956 112.5621 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 2 6 0.00 0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 0.05 0.00 0.01 4 6 0.00 -0.02 0.01 0.00 0.01 0.00 -0.01 0.02 0.00 5 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 0.03 -0.10 0.05 6 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 0.03 0.10 0.05 7 6 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 -0.02 -0.04 8 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 0.03 -0.36 -0.18 9 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.08 0.02 -0.04 10 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 0.03 0.36 -0.18 11 1 0.07 -0.01 0.30 -0.29 0.00 0.16 -0.30 0.01 0.17 12 1 0.07 0.01 0.30 -0.29 0.00 0.16 -0.30 -0.01 0.17 13 6 0.01 0.01 0.00 -0.01 0.00 -0.02 -0.01 0.01 -0.02 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 0.03 -0.05 0.01 15 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 0.13 -0.19 0.06 16 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.02 17 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 0.03 0.05 0.01 18 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 0.13 0.19 0.06 19 8 0.01 -0.01 0.01 -0.05 -0.01 0.02 0.09 -0.01 0.03 20 8 0.01 0.01 0.01 -0.05 0.01 0.02 0.09 0.01 0.03 21 6 0.00 0.00 -0.02 0.12 0.00 -0.06 -0.13 0.00 0.00 22 1 0.02 0.00 0.04 0.27 0.00 0.45 -0.22 0.00 -0.32 23 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 0.27 0.00 0.06 34 35 36 A A A Frequencies -- 1212.2138 1222.9840 1262.3964 Red. masses -- 1.2451 1.0643 1.2669 Frc consts -- 1.0780 0.9379 1.1895 IR Inten -- 2.6925 0.1576 0.1127 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.07 -0.02 -0.02 0.00 0.00 0.00 -0.07 0.00 0.01 3 6 -0.07 0.02 -0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 0.02 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 -0.04 -0.22 0.13 0.00 0.01 0.00 0.00 -0.03 0.01 6 1 -0.04 0.22 0.13 0.00 0.01 0.00 0.00 -0.03 -0.01 7 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 8 1 0.02 0.02 0.01 0.01 -0.09 -0.03 0.10 0.17 0.03 9 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 10 1 0.02 -0.02 0.01 -0.01 -0.09 0.03 -0.10 0.17 -0.03 11 1 0.21 0.04 0.30 0.01 0.00 -0.04 -0.42 0.00 0.14 12 1 0.21 -0.04 0.30 -0.01 0.00 0.04 0.42 0.00 -0.14 13 6 0.05 -0.03 -0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 14 1 -0.30 0.40 -0.15 0.00 0.01 0.00 -0.06 0.30 -0.08 15 1 0.10 -0.06 0.05 0.00 -0.01 0.00 0.09 -0.38 0.01 16 6 0.05 0.03 -0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 17 1 -0.30 -0.40 -0.15 0.00 0.01 0.00 0.06 0.30 0.08 18 1 0.10 0.06 0.05 0.00 -0.01 0.00 -0.09 -0.38 -0.01 19 8 0.01 0.00 0.00 0.02 0.02 -0.03 0.00 0.00 -0.01 20 8 0.01 0.00 0.00 -0.02 0.02 0.03 0.00 0.00 0.01 21 6 -0.02 0.00 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 22 1 -0.03 0.00 -0.04 0.00 0.71 0.00 0.00 0.02 0.00 23 1 0.03 0.00 0.01 0.00 -0.68 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 1271.8955 1284.1465 1326.5941 Red. masses -- 1.6800 1.3373 1.3868 Frc consts -- 1.6012 1.2993 1.4380 IR Inten -- 1.6249 0.8287 0.3983 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.03 0.05 0.10 0.09 0.01 0.02 0.00 0.01 0.04 3 6 -0.03 -0.05 0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 0.01 -0.04 -0.02 0.01 -0.01 0.02 0.00 0.00 0.02 5 1 -0.04 0.20 -0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 6 1 -0.04 -0.20 -0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 7 6 0.04 -0.10 -0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 8 1 -0.19 0.24 0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 9 6 0.04 0.10 -0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 10 1 -0.19 -0.24 0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 11 1 -0.14 -0.06 -0.22 0.39 0.02 0.26 0.20 0.02 0.13 12 1 -0.14 0.06 -0.22 -0.39 0.02 -0.26 -0.20 0.02 -0.13 13 6 0.01 0.01 -0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 14 1 -0.15 0.10 -0.06 -0.17 0.41 -0.09 0.13 -0.18 0.06 15 1 0.27 -0.32 0.14 0.11 -0.19 0.02 0.01 0.01 0.01 16 6 0.01 -0.01 -0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 17 1 -0.15 -0.10 -0.06 0.17 0.41 0.09 -0.13 -0.18 -0.06 18 1 0.27 0.32 0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 19 8 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 20 8 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 21 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 -0.04 0.00 23 1 0.04 0.00 0.01 0.00 0.00 0.00 0.00 -0.20 0.00 40 41 42 A A A Frequencies -- 1344.2133 1357.8597 1359.2056 Red. masses -- 1.3240 1.2299 1.4599 Frc consts -- 1.4095 1.3361 1.5890 IR Inten -- 0.2711 2.5590 0.3587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 5 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 6 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 7 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 8 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 9 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 10 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 11 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 12 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 13 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.32 0.11 16 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 17 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 18 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.32 -0.11 19 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 20 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 23 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 43 44 45 A A A Frequencies -- 1369.0803 1377.1989 1416.7928 Red. masses -- 1.2695 1.4328 1.4800 Frc consts -- 1.4020 1.6011 1.7504 IR Inten -- 0.0054 2.1214 1.6874 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 5 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 6 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 7 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 8 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 9 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 10 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 11 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 12 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 13 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 16 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 17 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 18 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 19 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 20 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 23 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 47 48 A A A Frequencies -- 1429.8696 1457.1480 1517.7385 Red. masses -- 1.6314 1.2828 1.0785 Frc consts -- 1.9652 1.6048 1.4638 IR Inten -- 0.5508 10.9715 0.4947 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.04 -0.09 -0.01 0.00 -0.01 -0.01 0.01 -0.01 3 6 0.01 0.04 0.09 0.01 0.00 0.01 0.01 0.01 0.01 4 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 -0.01 0.39 -0.18 0.00 0.02 -0.01 0.00 0.03 -0.01 6 1 0.01 0.39 0.18 0.00 0.02 0.01 0.00 0.03 0.01 7 6 0.04 -0.04 -0.01 0.05 0.02 0.01 0.01 0.00 0.00 8 1 -0.35 0.18 0.10 -0.21 -0.08 -0.01 -0.04 0.01 0.01 9 6 -0.04 -0.04 0.01 -0.05 0.02 -0.01 -0.01 0.00 0.00 10 1 0.35 0.18 -0.10 0.21 -0.08 0.01 0.04 0.01 -0.01 11 1 0.00 0.04 -0.23 -0.04 0.00 0.01 -0.01 0.01 -0.01 12 1 0.00 0.04 0.23 0.04 0.00 -0.01 0.01 0.01 0.01 13 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 14 1 -0.08 0.19 -0.07 0.01 0.02 -0.01 -0.42 -0.24 0.13 15 1 -0.01 0.07 0.04 0.02 0.00 0.03 -0.13 -0.24 -0.41 16 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 17 1 0.08 0.19 0.07 -0.01 0.02 0.01 0.42 -0.24 -0.13 18 1 0.01 0.07 -0.04 -0.02 0.00 -0.03 0.13 -0.24 0.41 19 8 0.01 0.00 0.01 -0.03 -0.01 -0.02 0.00 0.00 0.00 20 8 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.00 0.00 22 1 0.00 0.13 0.00 0.00 -0.60 0.00 0.00 -0.01 0.00 23 1 0.00 0.11 0.00 0.00 -0.71 0.00 0.00 -0.02 0.00 49 50 51 A A A Frequencies -- 1536.8252 1580.7919 1693.7965 Red. masses -- 1.0947 1.0964 5.6937 Frc consts -- 1.5234 1.6142 9.6242 IR Inten -- 3.5015 4.6099 1.2282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.45 -0.05 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.45 -0.05 5 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 6 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 8 1 -0.03 0.01 0.00 0.02 -0.01 -0.01 0.05 -0.02 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 10 1 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.05 0.02 -0.01 11 1 -0.02 -0.01 0.01 0.00 0.00 -0.01 0.02 0.07 0.28 12 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 -0.07 0.28 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 14 1 0.42 0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 15 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 16 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 17 1 0.42 -0.24 -0.14 -0.01 0.00 0.00 -0.07 0.00 0.01 18 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 19 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.00 0.05 0.00 0.00 0.00 22 1 0.00 0.00 -0.01 -0.16 0.00 -0.69 0.01 0.00 0.05 23 1 -0.01 0.00 0.00 -0.70 0.00 -0.05 0.04 0.00 0.00 52 53 54 A A A Frequencies -- 3016.8921 3042.4955 3046.0696 Red. masses -- 1.0618 1.0766 1.0772 Frc consts -- 5.6940 5.8716 5.8889 IR Inten -- 105.8188 1.1208 32.8615 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 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 0.02 -0.04 0.00 0.02 -0.04 8 1 0.00 -0.01 0.03 0.04 -0.18 0.44 0.03 -0.19 0.47 9 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 10 1 0.00 0.01 0.03 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 13 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 16 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 17 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 18 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 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 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9768 3061.8558 3075.5466 Red. masses -- 1.0735 1.0793 1.1052 Frc consts -- 5.9066 5.9614 6.1596 IR Inten -- 5.8999 102.6909 88.7253 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 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.03 0.00 0.02 -0.04 0.00 0.00 -0.01 8 1 -0.03 0.16 -0.37 0.04 -0.21 0.50 0.01 -0.05 0.13 9 6 0.00 0.01 0.03 0.00 -0.02 -0.04 0.00 0.00 -0.01 10 1 -0.03 -0.16 -0.37 0.04 0.21 0.50 0.01 0.05 0.13 11 1 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 12 1 0.00 0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 13 6 -0.02 -0.02 -0.03 -0.01 -0.02 -0.02 0.00 0.00 0.00 14 1 0.02 0.18 0.49 0.01 0.12 0.33 0.00 0.01 0.02 15 1 0.17 0.07 -0.12 0.15 0.06 -0.10 0.02 0.01 -0.01 16 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 0.00 0.00 0.00 17 1 0.02 -0.18 0.49 0.01 -0.12 0.33 0.00 -0.01 0.02 18 1 0.17 -0.07 -0.12 0.15 -0.06 -0.10 0.02 -0.01 -0.01 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 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.08 0.00 -0.05 22 1 -0.06 0.00 0.02 0.16 0.00 -0.04 -0.89 0.00 0.25 23 1 0.00 0.00 0.05 0.01 0.00 -0.10 -0.02 0.00 0.31 58 59 60 A A A Frequencies -- 3093.6886 3098.6386 3100.2317 Red. masses -- 1.0977 1.0874 1.0885 Frc consts -- 6.1901 6.1517 6.1639 IR Inten -- 3.3274 68.4459 10.5444 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 -0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 6 1 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 0.00 0.01 0.03 0.00 0.02 0.05 0.00 0.04 0.10 11 1 0.00 0.30 -0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 12 1 0.00 0.30 0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 13 6 0.04 0.01 -0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 14 1 0.02 0.08 0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 1 -0.47 -0.21 0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 16 6 -0.04 0.01 0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 17 1 -0.02 0.08 -0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 18 1 0.47 -0.21 -0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 61 62 63 A A A Frequencies -- 3113.4280 3185.4092 3207.5610 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2836 6.4911 6.6790 IR Inten -- 45.4533 7.6575 26.1212 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 5 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 6 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.01 -0.02 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 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 12 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 13 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.51 -0.23 -0.32 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.341341552.794061703.86823 X 0.99968 0.00000 0.02521 Y 0.00000 1.00000 0.00000 Z -0.02521 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05083 Rotational constants (GHZ): 2.04077 1.16225 1.05920 Zero-point vibrational energy 525095.5 (Joules/Mol) 125.50084 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.93 258.32 318.87 320.95 490.30 (Kelvin) 502.70 587.52 694.64 817.75 922.78 939.29 1056.07 1071.05 1139.12 1169.06 1200.92 1236.43 1245.74 1318.27 1380.82 1397.66 1435.37 1438.15 1443.41 1489.15 1511.71 1519.22 1594.96 1603.97 1640.89 1658.70 1691.90 1720.55 1744.10 1759.60 1816.30 1829.97 1847.60 1908.67 1934.02 1953.65 1955.59 1969.80 1981.48 2038.45 2057.26 2096.51 2183.68 2211.15 2274.40 2436.99 4340.63 4377.47 4382.61 4396.86 4405.32 4425.02 4451.12 4458.24 4460.54 4479.52 4583.09 4614.96 Zero-point correction= 0.199998 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167016 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377577 Sum of electronic and thermal Enthalpies= -500.376633 Sum of electronic and thermal Free Energies= -500.418694 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.799 88.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.317 Vibration 1 0.600 1.961 3.843 Vibration 2 0.629 1.867 2.333 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.209 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150690D-76 -76.821916 -176.888998 Total V=0 0.148159D+16 15.170729 34.931894 Vib (Bot) 0.373313D-90 -90.427926 -208.217995 Vib (Bot) 1 0.251170D+01 0.399968 0.920961 Vib (Bot) 2 0.111884D+01 0.048768 0.112293 Vib (Bot) 3 0.891898D+00 -0.049685 -0.114403 Vib (Bot) 4 0.885587D+00 -0.052769 -0.121504 Vib (Bot) 5 0.544623D+00 -0.263904 -0.607661 Vib (Bot) 6 0.528269D+00 -0.277145 -0.638150 Vib (Bot) 7 0.433796D+00 -0.362715 -0.835182 Vib (Bot) 8 0.345581D+00 -0.461451 -1.062529 Vib (Bot) 9 0.271221D+00 -0.566677 -1.304823 Vib (V=0) 0.367044D+02 1.564718 3.602896 Vib (V=0) 1 0.306099D+01 0.485861 1.118737 Vib (V=0) 2 0.172548D+01 0.236910 0.545506 Vib (V=0) 3 0.152249D+01 0.182554 0.420346 Vib (V=0) 4 0.151699D+01 0.180982 0.416727 Vib (V=0) 5 0.123933D+01 0.093188 0.214574 Vib (V=0) 6 0.122737D+01 0.088976 0.204874 Vib (V=0) 7 0.116195D+01 0.065188 0.150100 Vib (V=0) 8 0.110780D+01 0.044463 0.102380 Vib (V=0) 9 0.106882D+01 0.028906 0.066559 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547559D+06 5.738431 13.213226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000255 -0.000001236 0.000000286 2 6 0.000001223 0.000000079 0.000000958 3 6 0.000001197 -0.000000038 0.000000939 4 6 0.000000272 0.000001226 0.000000315 5 1 0.000000999 -0.000000048 -0.000000876 6 1 0.000000998 0.000000045 -0.000000868 7 6 -0.000003017 -0.000004695 -0.000004027 8 1 -0.000001535 0.000000692 -0.000000265 9 6 -0.000002910 0.000004659 -0.000004009 10 1 -0.000001587 -0.000000667 -0.000000265 11 1 -0.000000222 -0.000000901 0.000000315 12 1 -0.000000219 0.000000886 0.000000310 13 6 0.000001582 0.000003340 0.000000881 14 1 -0.000000854 0.000000016 0.000000622 15 1 -0.000000448 0.000000669 0.000001168 16 6 0.000001549 -0.000003345 0.000000914 17 1 -0.000000874 -0.000000044 0.000000620 18 1 -0.000000438 -0.000000656 0.000001166 19 8 0.000002643 -0.000001378 0.000004325 20 8 0.000002542 0.000001340 0.000004290 21 6 -0.000002670 0.000000063 -0.000001979 22 1 -0.000000468 0.000000000 -0.000000936 23 1 0.000001981 -0.000000005 -0.000003884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004695 RMS 0.000001840 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003465 RMS 0.000000770 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 --- 0.00161 0.00354 0.00461 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04080 0.04212 0.04365 Eigenvalues --- 0.04564 0.04953 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06828 0.07810 0.08035 0.08551 Eigenvalues --- 0.08625 0.08783 0.09606 0.09856 0.10489 Eigenvalues --- 0.10782 0.11098 0.11204 0.11524 0.12400 Eigenvalues --- 0.17098 0.17398 0.19647 0.20341 0.22137 Eigenvalues --- 0.22979 0.24099 0.24609 0.24665 0.27054 Eigenvalues --- 0.27549 0.29846 0.30182 0.31519 0.32394 Eigenvalues --- 0.32907 0.32978 0.33284 0.33620 0.33939 Eigenvalues --- 0.34010 0.34080 0.34313 0.35091 0.35990 Eigenvalues --- 0.36084 0.39998 0.53280 Angle between quadratic step and forces= 71.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R2 2.52982 0.00000 0.00000 0.00000 0.00000 2.52982 R3 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R4 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R5 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R6 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R7 2.85556 0.00000 0.00000 0.00000 0.00000 2.85556 R8 2.92769 0.00000 0.00000 0.00000 0.00000 2.92769 R9 2.06720 0.00000 0.00000 0.00000 0.00000 2.06721 R10 2.94276 0.00000 0.00000 0.00000 0.00000 2.94276 R11 2.05350 0.00000 0.00000 0.00000 0.00000 2.05350 R12 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R13 2.93588 0.00000 0.00000 -0.00002 -0.00002 2.93587 R14 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R15 2.07312 0.00000 0.00000 0.00000 0.00000 2.07312 R16 2.69300 0.00000 0.00000 0.00001 0.00001 2.69301 R17 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R18 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R19 2.94051 0.00000 0.00000 -0.00002 -0.00002 2.94050 R20 2.07387 0.00000 0.00000 0.00000 0.00000 2.07387 R21 2.06758 0.00000 0.00000 0.00000 0.00000 2.06758 R22 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R23 2.67111 0.00000 0.00000 -0.00001 -0.00001 2.67110 R24 2.07262 0.00000 0.00000 0.00000 0.00000 2.07262 R25 2.07825 0.00000 0.00000 -0.00001 -0.00001 2.07824 A1 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A2 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A3 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A4 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A5 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A6 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A7 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A8 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A9 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A10 1.89946 0.00000 0.00000 -0.00001 -0.00001 1.89946 A11 1.96487 0.00000 0.00000 0.00000 0.00000 1.96487 A12 1.88946 0.00000 0.00000 0.00000 0.00000 1.88946 A13 1.91609 0.00000 0.00000 0.00000 0.00000 1.91609 A14 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A15 1.93858 0.00000 0.00000 0.00000 0.00000 1.93859 A16 1.99734 0.00000 0.00000 0.00000 0.00000 1.99734 A17 2.16512 0.00000 0.00000 0.00000 0.00000 2.16512 A18 2.12073 0.00000 0.00000 0.00000 0.00000 2.12072 A19 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A20 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A21 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A22 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A23 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A24 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A25 1.91153 0.00000 0.00000 0.00000 0.00000 1.91154 A26 1.90859 0.00000 0.00000 0.00000 0.00000 1.90859 A27 1.98524 0.00000 0.00000 -0.00003 -0.00003 1.98521 A28 1.95467 0.00000 0.00000 0.00001 0.00001 1.95468 A29 1.83127 0.00000 0.00000 0.00000 0.00000 1.83128 A30 1.87231 0.00000 0.00000 0.00001 0.00001 1.87232 A31 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A32 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A33 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A34 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A35 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A36 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A37 1.90889 0.00000 0.00000 0.00000 0.00000 1.90889 A38 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A39 1.90633 0.00000 0.00000 0.00000 0.00000 1.90633 A40 1.93459 0.00000 0.00000 0.00000 0.00000 1.93459 A41 1.93698 0.00000 0.00000 -0.00001 -0.00001 1.93698 A42 1.86462 0.00000 0.00000 0.00000 0.00000 1.86462 A43 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 A44 1.89821 0.00000 0.00000 0.00002 0.00002 1.89823 A45 1.88563 0.00000 0.00000 0.00002 0.00002 1.88564 A46 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A47 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A48 1.89920 0.00000 0.00000 0.00000 0.00000 1.89920 A49 1.92902 0.00000 0.00000 0.00000 0.00000 1.92901 A50 1.92099 0.00000 0.00000 -0.00002 -0.00002 1.92097 D1 -0.99701 0.00000 0.00000 0.00000 0.00000 -0.99702 D2 -3.12536 0.00000 0.00000 0.00000 0.00000 -3.12536 D3 1.00799 0.00000 0.00000 0.00000 0.00000 1.00798 D4 2.14372 0.00000 0.00000 -0.00001 -0.00001 2.14371 D5 0.01537 0.00000 0.00000 -0.00001 -0.00001 0.01536 D6 -2.13446 0.00000 0.00000 -0.00001 -0.00001 -2.13448 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14071 0.00000 0.00000 -0.00001 -0.00001 3.14070 D9 -3.14071 0.00000 0.00000 0.00001 0.00001 -3.14070 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.09431 0.00000 0.00000 0.00002 0.00002 3.09433 D12 0.94628 0.00000 0.00000 0.00000 0.00000 0.94628 D13 -1.09634 0.00000 0.00000 0.00001 0.00001 -1.09633 D14 -1.03118 0.00000 0.00000 0.00002 0.00002 -1.03116 D15 3.10397 0.00000 0.00000 0.00000 0.00000 3.10397 D16 1.06135 0.00000 0.00000 0.00001 0.00001 1.06137 D17 1.06479 0.00000 0.00000 0.00002 0.00002 1.06481 D18 -1.08324 0.00000 0.00000 0.00000 0.00000 -1.08324 D19 -3.12586 0.00000 0.00000 0.00002 0.00002 -3.12585 D20 -0.95478 0.00000 0.00000 0.00000 0.00000 -0.95477 D21 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D22 1.16822 0.00000 0.00000 0.00000 0.00000 1.16822 D23 1.08148 0.00000 0.00000 0.00000 0.00000 1.08148 D24 -1.04201 0.00000 0.00000 -0.00001 -0.00001 -1.04203 D25 -3.07870 0.00000 0.00000 -0.00001 -0.00001 -3.07871 D26 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D27 1.03925 0.00000 0.00000 -0.00001 -0.00001 1.03924 D28 -0.99744 0.00000 0.00000 -0.00001 -0.00001 -0.99744 D29 0.99701 0.00000 0.00000 0.00000 0.00000 0.99702 D30 -2.14372 0.00000 0.00000 0.00001 0.00001 -2.14371 D31 3.12536 0.00000 0.00000 0.00000 0.00000 3.12536 D32 -0.01537 0.00000 0.00000 0.00001 0.00001 -0.01536 D33 -1.00799 0.00000 0.00000 0.00000 0.00000 -1.00798 D34 2.13447 0.00000 0.00000 0.00001 0.00001 2.13448 D35 -0.94628 0.00000 0.00000 0.00000 0.00000 -0.94628 D36 -3.09431 0.00000 0.00000 -0.00002 -0.00002 -3.09433 D37 1.09634 0.00000 0.00000 -0.00001 -0.00001 1.09633 D38 -3.10397 0.00000 0.00000 0.00000 0.00000 -3.10397 D39 1.03118 0.00000 0.00000 -0.00002 -0.00002 1.03116 D40 -1.06136 0.00000 0.00000 -0.00001 -0.00001 -1.06137 D41 1.08324 0.00000 0.00000 0.00000 0.00000 1.08324 D42 -1.06479 0.00000 0.00000 -0.00002 -0.00002 -1.06481 D43 3.12586 0.00000 0.00000 -0.00001 -0.00001 3.12585 D44 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D45 -1.16823 0.00000 0.00000 0.00000 0.00000 -1.16822 D46 0.95478 0.00000 0.00000 0.00000 0.00000 0.95477 D47 1.04201 0.00000 0.00000 0.00001 0.00001 1.04202 D48 3.07870 0.00000 0.00000 0.00001 0.00001 3.07871 D49 -1.08148 0.00000 0.00000 0.00000 0.00000 -1.08148 D50 -1.03925 0.00000 0.00000 0.00001 0.00001 -1.03924 D51 0.99744 0.00000 0.00000 0.00001 0.00001 0.99744 D52 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D55 -2.13727 0.00000 0.00000 0.00003 0.00003 -2.13724 D56 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D57 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D58 2.02540 0.00000 0.00000 0.00002 0.00002 2.02542 D59 2.13728 0.00000 0.00000 -0.00003 -0.00003 2.13724 D60 -2.02540 0.00000 0.00000 -0.00002 -0.00002 -2.02542 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 1.86456 0.00000 0.00000 0.00007 0.00007 1.86462 D63 -2.30568 0.00000 0.00000 0.00006 0.00006 -2.30563 D64 -0.22418 0.00000 0.00000 0.00008 0.00008 -0.22410 D65 -1.86456 0.00000 0.00000 -0.00007 -0.00007 -1.86462 D66 0.22418 0.00000 0.00000 -0.00008 -0.00008 0.22410 D67 2.30568 0.00000 0.00000 -0.00006 -0.00006 2.30563 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.10970 0.00000 0.00000 0.00001 0.00001 2.10971 D70 -2.10441 0.00000 0.00000 0.00000 0.00000 -2.10441 D71 -2.10970 0.00000 0.00000 -0.00001 -0.00001 -2.10971 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.06907 0.00000 0.00000 -0.00001 -0.00001 2.06907 D74 2.10441 0.00000 0.00000 0.00000 0.00000 2.10441 D75 -2.06907 0.00000 0.00000 0.00001 0.00001 -2.06907 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 0.37430 0.00000 0.00000 -0.00013 -0.00013 0.37417 D78 2.43362 0.00000 0.00000 -0.00012 -0.00012 2.43351 D79 -1.73825 0.00000 0.00000 -0.00014 -0.00014 -1.73839 D80 -0.37430 0.00000 0.00000 0.00013 0.00013 -0.37417 D81 -2.43362 0.00000 0.00000 0.00012 0.00012 -2.43351 D82 1.73825 0.00000 0.00000 0.00013 0.00013 1.73839 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000027 0.001200 YES Predicted change in Energy=-5.663567D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5111 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3387 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5493 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0939 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5572 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5111 -DE/DX = 0.0 ! ! R8 R(3,9) 1.5493 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0939 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5572 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0867 -DE/DX = 0.0 ! ! R12 R(7,8) 1.097 -DE/DX = 0.0 ! ! R13 R(7,9) 1.5536 -DE/DX = 0.0 ! ! R14 R(7,19) 1.4251 -DE/DX = 0.0 ! ! R15 R(9,10) 1.097 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4251 -DE/DX = 0.0 ! ! R17 R(13,14) 1.0974 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0941 -DE/DX = 0.0 ! ! R19 R(13,16) 1.5561 -DE/DX = 0.0 ! ! R20 R(16,17) 1.0974 -DE/DX = 0.0 ! ! R21 R(16,18) 1.0941 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4135 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4135 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0968 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,4) 114.439 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5087 -DE/DX = 0.0 ! ! A3 A(4,1,5) 124.0522 -DE/DX = 0.0 ! ! A4 A(1,2,7) 108.8312 -DE/DX = 0.0 ! ! A5 A(1,2,12) 112.5785 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.2579 -DE/DX = 0.0 ! ! A7 A(7,2,12) 109.7839 -DE/DX = 0.0 ! ! A8 A(7,2,16) 106.0813 -DE/DX = 0.0 ! ! A9 A(12,2,16) 111.0727 -DE/DX = 0.0 ! ! A10 A(4,3,9) 108.8312 -DE/DX = 0.0 ! ! A11 A(4,3,11) 112.5785 -DE/DX = 0.0 ! ! A12 A(4,3,13) 108.2579 -DE/DX = 0.0 ! ! A13 A(9,3,11) 109.7839 -DE/DX = 0.0 ! ! A14 A(9,3,13) 106.0813 -DE/DX = 0.0 ! ! A15 A(11,3,13) 111.0727 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.439 -DE/DX = 0.0 ! ! A17 A(1,4,6) 124.0522 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.5087 -DE/DX = 0.0 ! ! A19 A(2,7,8) 109.3544 -DE/DX = 0.0 ! ! A20 A(2,7,9) 109.5229 -DE/DX = 0.0 ! ! A21 A(2,7,19) 113.746 -DE/DX = 0.0 ! ! A22 A(8,7,9) 111.9945 -DE/DX = 0.0 ! ! A23 A(8,7,19) 107.2752 -DE/DX = 0.0 ! ! A24 A(9,7,19) 104.9243 -DE/DX = 0.0 ! ! A25 A(3,9,7) 109.5229 -DE/DX = 0.0 ! ! A26 A(3,9,10) 109.3544 -DE/DX = 0.0 ! ! A27 A(3,9,20) 113.7459 -DE/DX = 0.0 ! ! A28 A(7,9,10) 111.9945 -DE/DX = 0.0 ! ! A29 A(7,9,20) 104.9243 -DE/DX = 0.0 ! ! A30 A(10,9,20) 107.2752 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.5385 -DE/DX = 0.0 ! ! A32 A(3,13,15) 109.2247 -DE/DX = 0.0 ! ! A33 A(3,13,16) 109.3711 -DE/DX = 0.0 ! ! A34 A(14,13,15) 106.8351 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.8438 -DE/DX = 0.0 ! ! A36 A(15,13,16) 110.981 -DE/DX = 0.0 ! ! A37 A(2,16,13) 109.3711 -DE/DX = 0.0 ! ! A38 A(2,16,17) 109.5385 -DE/DX = 0.0 ! ! A39 A(2,16,18) 109.2247 -DE/DX = 0.0 ! ! A40 A(13,16,17) 110.8438 -DE/DX = 0.0 ! ! A41 A(13,16,18) 110.981 -DE/DX = 0.0 ! ! A42 A(17,16,18) 106.8351 -DE/DX = 0.0 ! ! A43 A(7,19,21) 108.7597 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.7597 -DE/DX = 0.0 ! ! A45 A(19,21,20) 108.0385 -DE/DX = 0.0 ! ! A46 A(19,21,22) 108.8161 -DE/DX = 0.0 ! ! A47 A(19,21,23) 110.5245 -DE/DX = 0.0 ! ! A48 A(20,21,22) 108.8161 -DE/DX = 0.0 ! ! A49 A(20,21,23) 110.5245 -DE/DX = 0.0 ! ! A50 A(22,21,23) 110.0645 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -57.1247 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -179.07 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 57.7534 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 122.826 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.8807 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -122.2958 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 179.9493 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -179.9493 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) 0.0 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 177.2909 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 54.2177 -DE/DX = 0.0 ! ! D13 D(1,2,7,19) -62.8156 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) -59.0824 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) 177.8445 -DE/DX = 0.0 ! ! D16 D(12,2,7,19) 60.8111 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 61.0078 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -62.0653 -DE/DX = 0.0 ! ! D19 D(16,2,7,19) -179.0987 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -54.7047 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -176.3723 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 66.9344 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 61.9645 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -59.703 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -176.3964 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) -178.788 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 59.5445 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -57.1489 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 57.1247 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -122.826 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 179.07 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8807 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -57.7534 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 122.2958 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -54.2178 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) -177.291 -DE/DX = 0.0 ! ! D37 D(4,3,9,20) 62.8155 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) -177.8445 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) 59.0823 -DE/DX = 0.0 ! ! D40 D(11,3,9,20) -60.8112 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 62.0653 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -61.0079 -DE/DX = 0.0 ! ! D43 D(13,3,9,20) 179.0986 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 176.3722 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -66.9344 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 54.7047 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 59.703 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 176.3964 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -61.9645 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -59.5445 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 57.1489 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) 178.788 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) 121.4962 -DE/DX = 0.0 ! ! D55 D(2,7,9,20) -122.4568 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) -121.4961 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D58 D(8,7,9,20) 116.0471 -DE/DX = 0.0 ! ! D59 D(19,7,9,3) 122.4569 -DE/DX = 0.0 ! ! D60 D(19,7,9,10) -116.0469 -DE/DX = 0.0 ! ! D61 D(19,7,9,20) 0.0001 -DE/DX = 0.0 ! ! D62 D(2,7,19,21) 106.8311 -DE/DX = 0.0 ! ! D63 D(8,7,19,21) -132.1059 -DE/DX = 0.0 ! ! D64 D(9,7,19,21) -12.8447 -DE/DX = 0.0 ! ! D65 D(3,9,20,21) -106.8312 -DE/DX = 0.0 ! ! D66 D(7,9,20,21) 12.8446 -DE/DX = 0.0 ! ! D67 D(10,9,20,21) 132.1059 -DE/DX = 0.0 ! ! D68 D(3,13,16,2) 0.0 -DE/DX = 0.0 ! ! D69 D(3,13,16,17) 120.8771 -DE/DX = 0.0 ! ! D70 D(3,13,16,18) -120.5737 -DE/DX = 0.0 ! ! D71 D(14,13,16,2) -120.8771 -DE/DX = 0.0 ! ! D72 D(14,13,16,17) 0.0 -DE/DX = 0.0 ! ! D73 D(14,13,16,18) 118.5492 -DE/DX = 0.0 ! ! D74 D(15,13,16,2) 120.5737 -DE/DX = 0.0 ! ! D75 D(15,13,16,17) -118.5492 -DE/DX = 0.0 ! ! D76 D(15,13,16,18) 0.0 -DE/DX = 0.0 ! ! D77 D(7,19,21,20) 21.446 -DE/DX = 0.0 ! ! D78 D(7,19,21,22) 139.4363 -DE/DX = 0.0 ! ! D79 D(7,19,21,23) -99.5944 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -21.446 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) -139.4363 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 07 12:00:48 2018.