Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8184. 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 12-Feb-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\ex oprod_GS_631G.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine po p=full gfprint ---------------------------------------------------------------------- 1/14=-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=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-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 0.40703 -0.77798 -0.81953 C 0.40744 0.77896 -0.8184 H 0.46207 -1.22894 -1.82892 H 0.46266 1.23136 -1.82713 O 1.65178 -1.1603 -0.19635 O 1.65241 1.15974 -0.19472 C 2.28377 -0.00085 0.37386 H 3.33182 -0.0009 0.04052 H 2.13331 -0.00158 1.46255 C -0.81801 -1.30219 -0.02034 C -2.03432 -0.66996 -0.6718 C -2.03396 0.67206 -0.67079 C -0.81729 1.30264 -0.01838 C -0.74121 0.77112 1.43633 C -0.74168 -0.77291 1.43518 H -0.84379 -2.40895 -0.03262 H -2.80744 -1.30677 -1.07085 H -2.80673 1.30989 -1.06887 H -0.84246 2.40943 -0.029 H 0.1713 1.16425 1.91966 H -1.59698 -1.16073 2.01462 H 0.17057 -1.16731 1.91796 H -1.59624 1.15859 2.0164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5569 estimate D2E/DX2 ! ! R2 R(1,3) 1.1069 estimate D2E/DX2 ! ! R3 R(1,5) 1.4436 estimate D2E/DX2 ! ! R4 R(1,10) 1.5538 estimate D2E/DX2 ! ! R5 R(2,4) 1.1069 estimate D2E/DX2 ! ! R6 R(2,6) 1.4436 estimate D2E/DX2 ! ! R7 R(2,13) 1.5538 estimate D2E/DX2 ! ! R8 R(5,7) 1.4384 estimate D2E/DX2 ! ! R9 R(6,7) 1.4384 estimate D2E/DX2 ! ! R10 R(7,8) 1.0998 estimate D2E/DX2 ! ! R11 R(7,9) 1.099 estimate D2E/DX2 ! ! R12 R(10,11) 1.5177 estimate D2E/DX2 ! ! R13 R(10,15) 1.5506 estimate D2E/DX2 ! ! R14 R(10,16) 1.1071 estimate D2E/DX2 ! ! R15 R(11,12) 1.342 estimate D2E/DX2 ! ! R16 R(11,17) 1.0782 estimate D2E/DX2 ! ! R17 R(12,13) 1.5177 estimate D2E/DX2 ! ! R18 R(12,18) 1.0782 estimate D2E/DX2 ! ! R19 R(13,14) 1.5506 estimate D2E/DX2 ! ! R20 R(13,19) 1.1071 estimate D2E/DX2 ! ! R21 R(14,15) 1.544 estimate D2E/DX2 ! ! R22 R(14,20) 1.1049 estimate D2E/DX2 ! ! R23 R(14,23) 1.1035 estimate D2E/DX2 ! ! R24 R(15,21) 1.1035 estimate D2E/DX2 ! ! R25 R(15,22) 1.1049 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.0827 estimate D2E/DX2 ! ! A2 A(2,1,5) 105.3258 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.707 estimate D2E/DX2 ! ! A4 A(3,1,5) 104.0569 estimate D2E/DX2 ! ! A5 A(3,1,10) 111.7643 estimate D2E/DX2 ! ! A6 A(5,1,10) 111.619 estimate D2E/DX2 ! ! A7 A(1,2,4) 114.0828 estimate D2E/DX2 ! ! A8 A(1,2,6) 105.3261 estimate D2E/DX2 ! ! A9 A(1,2,13) 109.7067 estimate D2E/DX2 ! ! A10 A(4,2,6) 104.0568 estimate D2E/DX2 ! ! A11 A(4,2,13) 111.7646 estimate D2E/DX2 ! ! A12 A(6,2,13) 111.6187 estimate D2E/DX2 ! ! A13 A(1,5,7) 109.6644 estimate D2E/DX2 ! ! A14 A(2,6,7) 109.664 estimate D2E/DX2 ! ! A15 A(5,7,6) 107.5086 estimate D2E/DX2 ! ! A16 A(5,7,8) 107.3687 estimate D2E/DX2 ! ! A17 A(5,7,9) 109.3914 estimate D2E/DX2 ! ! A18 A(6,7,8) 107.3685 estimate D2E/DX2 ! ! A19 A(6,7,9) 109.3916 estimate D2E/DX2 ! ! A20 A(8,7,9) 115.5121 estimate D2E/DX2 ! ! A21 A(1,10,11) 105.6954 estimate D2E/DX2 ! ! A22 A(1,10,15) 109.1979 estimate D2E/DX2 ! ! A23 A(1,10,16) 110.4823 estimate D2E/DX2 ! ! A24 A(11,10,15) 107.4676 estimate D2E/DX2 ! ! A25 A(11,10,16) 113.1411 estimate D2E/DX2 ! ! A26 A(15,10,16) 110.6574 estimate D2E/DX2 ! ! A27 A(10,11,12) 114.5834 estimate D2E/DX2 ! ! A28 A(10,11,17) 119.175 estimate D2E/DX2 ! ! A29 A(12,11,17) 126.2356 estimate D2E/DX2 ! ! A30 A(11,12,13) 114.5833 estimate D2E/DX2 ! ! A31 A(11,12,18) 126.2356 estimate D2E/DX2 ! ! A32 A(13,12,18) 119.1751 estimate D2E/DX2 ! ! A33 A(2,13,12) 105.6946 estimate D2E/DX2 ! ! A34 A(2,13,14) 109.1979 estimate D2E/DX2 ! ! A35 A(2,13,19) 110.4823 estimate D2E/DX2 ! ! A36 A(12,13,14) 107.4685 estimate D2E/DX2 ! ! A37 A(12,13,19) 113.1413 estimate D2E/DX2 ! ! A38 A(14,13,19) 110.6573 estimate D2E/DX2 ! ! A39 A(13,14,15) 110.0022 estimate D2E/DX2 ! ! A40 A(13,14,20) 109.2044 estimate D2E/DX2 ! ! A41 A(13,14,23) 109.5587 estimate D2E/DX2 ! ! A42 A(15,14,20) 110.8777 estimate D2E/DX2 ! ! A43 A(15,14,23) 110.5659 estimate D2E/DX2 ! ! A44 A(20,14,23) 106.5614 estimate D2E/DX2 ! ! A45 A(10,15,14) 110.0017 estimate D2E/DX2 ! ! A46 A(10,15,21) 109.5588 estimate D2E/DX2 ! ! A47 A(10,15,22) 109.2045 estimate D2E/DX2 ! ! A48 A(14,15,21) 110.5659 estimate D2E/DX2 ! ! A49 A(14,15,22) 110.8779 estimate D2E/DX2 ! ! A50 A(21,15,22) 106.5616 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0027 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -113.4721 estimate D2E/DX2 ! ! D3 D(3,1,2,13) 126.2667 estimate D2E/DX2 ! ! D4 D(5,1,2,4) 113.4773 estimate D2E/DX2 ! ! D5 D(5,1,2,6) 0.0026 estimate D2E/DX2 ! ! D6 D(5,1,2,13) -120.2586 estimate D2E/DX2 ! ! D7 D(10,1,2,4) -126.2611 estimate D2E/DX2 ! ! D8 D(10,1,2,6) 120.2641 estimate D2E/DX2 ! ! D9 D(10,1,2,13) 0.0029 estimate D2E/DX2 ! ! D10 D(2,1,5,7) 9.6142 estimate D2E/DX2 ! ! D11 D(3,1,5,7) 129.931 estimate D2E/DX2 ! ! D12 D(10,1,5,7) -109.3794 estimate D2E/DX2 ! ! D13 D(2,1,10,11) 55.9656 estimate D2E/DX2 ! ! D14 D(2,1,10,15) -59.3749 estimate D2E/DX2 ! ! D15 D(2,1,10,16) 178.699 estimate D2E/DX2 ! ! D16 D(3,1,10,11) -71.6034 estimate D2E/DX2 ! ! D17 D(3,1,10,15) 173.0561 estimate D2E/DX2 ! ! D18 D(3,1,10,16) 51.13 estimate D2E/DX2 ! ! D19 D(5,1,10,11) 172.3218 estimate D2E/DX2 ! ! D20 D(5,1,10,15) 56.9813 estimate D2E/DX2 ! ! D21 D(5,1,10,16) -64.9448 estimate D2E/DX2 ! ! D22 D(1,2,6,7) -9.6184 estimate D2E/DX2 ! ! D23 D(4,2,6,7) -129.9354 estimate D2E/DX2 ! ! D24 D(13,2,6,7) 109.3748 estimate D2E/DX2 ! ! D25 D(1,2,13,12) -55.9699 estimate D2E/DX2 ! ! D26 D(1,2,13,14) 59.3712 estimate D2E/DX2 ! ! D27 D(1,2,13,19) -178.7029 estimate D2E/DX2 ! ! D28 D(4,2,13,12) 71.5993 estimate D2E/DX2 ! ! D29 D(4,2,13,14) -173.0597 estimate D2E/DX2 ! ! D30 D(4,2,13,19) -51.1338 estimate D2E/DX2 ! ! D31 D(6,2,13,12) -172.326 estimate D2E/DX2 ! ! D32 D(6,2,13,14) -56.985 estimate D2E/DX2 ! ! D33 D(6,2,13,19) 64.9409 estimate D2E/DX2 ! ! D34 D(1,5,7,6) -15.8116 estimate D2E/DX2 ! ! D35 D(1,5,7,8) -131.0663 estimate D2E/DX2 ! ! D36 D(1,5,7,9) 102.8822 estimate D2E/DX2 ! ! D37 D(2,6,7,5) 15.8133 estimate D2E/DX2 ! ! D38 D(2,6,7,8) 131.0682 estimate D2E/DX2 ! ! D39 D(2,6,7,9) -102.8803 estimate D2E/DX2 ! ! D40 D(1,10,11,12) -59.0873 estimate D2E/DX2 ! ! D41 D(1,10,11,17) 121.7535 estimate D2E/DX2 ! ! D42 D(15,10,11,12) 57.4324 estimate D2E/DX2 ! ! D43 D(15,10,11,17) -121.7268 estimate D2E/DX2 ! ! D44 D(16,10,11,12) 179.8905 estimate D2E/DX2 ! ! D45 D(16,10,11,17) 0.7313 estimate D2E/DX2 ! ! D46 D(1,10,15,14) 59.5519 estimate D2E/DX2 ! ! D47 D(1,10,15,21) -178.7094 estimate D2E/DX2 ! ! D48 D(1,10,15,22) -62.3451 estimate D2E/DX2 ! ! D49 D(11,10,15,14) -54.6448 estimate D2E/DX2 ! ! D50 D(11,10,15,21) 67.0939 estimate D2E/DX2 ! ! D51 D(11,10,15,22) -176.5418 estimate D2E/DX2 ! ! D52 D(16,10,15,14) -178.6276 estimate D2E/DX2 ! ! D53 D(16,10,15,21) -56.8889 estimate D2E/DX2 ! ! D54 D(16,10,15,22) 59.4754 estimate D2E/DX2 ! ! D55 D(10,11,12,13) 0.0007 estimate D2E/DX2 ! ! D56 D(10,11,12,18) -179.0899 estimate D2E/DX2 ! ! D57 D(17,11,12,13) 179.0906 estimate D2E/DX2 ! ! D58 D(17,11,12,18) -0.0001 estimate D2E/DX2 ! ! D59 D(11,12,13,2) 59.0874 estimate D2E/DX2 ! ! D60 D(11,12,13,14) -57.4323 estimate D2E/DX2 ! ! D61 D(11,12,13,19) -179.8909 estimate D2E/DX2 ! ! D62 D(18,12,13,2) -121.7527 estimate D2E/DX2 ! ! D63 D(18,12,13,14) 121.7277 estimate D2E/DX2 ! ! D64 D(18,12,13,19) -0.731 estimate D2E/DX2 ! ! D65 D(2,13,14,15) -59.5554 estimate D2E/DX2 ! ! D66 D(2,13,14,20) 62.3417 estimate D2E/DX2 ! ! D67 D(2,13,14,23) 178.7056 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 54.6408 estimate D2E/DX2 ! ! D69 D(12,13,14,20) 176.5378 estimate D2E/DX2 ! ! D70 D(12,13,14,23) -67.0982 estimate D2E/DX2 ! ! D71 D(19,13,14,15) 178.6243 estimate D2E/DX2 ! ! D72 D(19,13,14,20) -59.4787 estimate D2E/DX2 ! ! D73 D(19,13,14,23) 56.8853 estimate D2E/DX2 ! ! D74 D(13,14,15,10) 0.0028 estimate D2E/DX2 ! ! D75 D(13,14,15,21) -121.1342 estimate D2E/DX2 ! ! D76 D(13,14,15,22) 120.8996 estimate D2E/DX2 ! ! D77 D(20,14,15,10) -120.894 estimate D2E/DX2 ! ! D78 D(20,14,15,21) 117.9689 estimate D2E/DX2 ! ! D79 D(20,14,15,22) 0.0028 estimate D2E/DX2 ! ! D80 D(23,14,15,10) 121.1401 estimate D2E/DX2 ! ! D81 D(23,14,15,21) 0.0031 estimate D2E/DX2 ! ! D82 D(23,14,15,22) -117.9631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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 0.407032 -0.777978 -0.819534 2 6 0 0.407436 0.778960 -0.818404 3 1 0 0.462069 -1.228940 -1.828919 4 1 0 0.462660 1.231360 -1.827134 5 8 0 1.651778 -1.160303 -0.196351 6 8 0 1.652405 1.159740 -0.194724 7 6 0 2.283766 -0.000851 0.373862 8 1 0 3.331824 -0.000898 0.040516 9 1 0 2.133312 -0.001576 1.462553 10 6 0 -0.818007 -1.302192 -0.020337 11 6 0 -2.034323 -0.669962 -0.671804 12 6 0 -2.033959 0.672059 -0.670789 13 6 0 -0.817293 1.302640 -0.018383 14 6 0 -0.741209 0.771124 1.436330 15 6 0 -0.741675 -0.772910 1.435176 16 1 0 -0.843786 -2.408946 -0.032621 17 1 0 -2.807438 -1.306769 -1.070851 18 1 0 -2.806728 1.309888 -1.068873 19 1 0 -0.842464 2.409426 -0.028997 20 1 0 0.171298 1.164249 1.919657 21 1 0 -1.596976 -1.160726 2.014621 22 1 0 0.170570 -1.167310 1.917958 23 1 0 -1.596244 1.158589 2.016400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556938 0.000000 3 H 1.106912 2.248508 0.000000 4 H 2.248509 1.106911 2.460301 0.000000 5 O 1.443580 2.386646 2.021236 3.129458 0.000000 6 O 2.386649 1.443578 3.129423 2.021234 2.320044 7 C 2.355897 2.355890 3.111113 3.111134 1.438360 8 H 3.146100 3.146104 3.638457 3.638499 2.054965 9 H 2.964922 2.964903 3.890150 3.890148 2.080021 10 C 1.553781 2.543583 2.216964 3.365042 2.480111 11 C 2.448205 2.843071 2.807729 3.344359 3.748844 12 C 2.843092 2.448189 3.344431 2.807678 4.143344 13 C 2.543577 1.553781 3.365071 2.216967 3.492001 14 C 2.967675 2.530469 4.013725 3.508748 3.481730 15 C 2.530468 2.967723 3.508743 4.013750 2.922426 16 H 2.200871 3.513653 2.514828 4.263673 2.795310 17 H 3.267353 3.840496 3.357142 4.208040 4.546516 18 H 3.840522 3.267334 4.208129 3.357086 5.171210 19 H 3.513650 2.200871 4.263711 2.514853 4.358006 20 H 3.366153 2.775101 4.456874 3.758702 3.474601 21 H 3.492131 3.975686 4.360862 4.972249 3.929733 22 H 2.775132 3.366266 3.758704 4.456977 2.581536 23 H 3.975667 3.492129 4.972266 4.360864 4.563242 6 7 8 9 10 6 O 0.000000 7 C 1.438360 0.000000 8 H 2.054961 1.099793 0.000000 9 H 2.080022 1.099038 1.859737 0.000000 10 C 3.492056 3.386721 4.349502 3.549767 0.000000 11 C 4.143353 4.492997 5.454409 4.729842 1.517745 12 C 3.748833 4.492978 5.454398 4.729808 2.408172 13 C 2.480106 3.386667 4.349466 3.549679 2.604833 14 C 2.922456 3.297766 4.374233 2.976680 2.535038 15 C 3.481857 3.297841 4.374297 2.976786 1.550640 16 H 4.358069 3.968089 4.820764 4.110242 1.107122 17 H 5.171215 5.450961 6.374243 5.703742 2.249764 18 H 4.546487 5.450931 6.374223 5.703687 3.446361 19 H 2.795273 3.968003 4.820703 4.110097 3.711709 20 H 2.581532 2.865216 3.857157 2.327572 3.290233 21 H 4.563359 4.370075 5.434645 3.945055 2.183543 22 H 3.474827 2.865389 3.857309 2.327807 2.180015 23 H 3.929732 4.369978 5.434554 3.944910 3.287764 11 12 13 14 15 11 C 0.000000 12 C 1.342021 0.000000 13 C 2.408169 1.517742 0.000000 14 C 2.862359 2.474059 1.550641 0.000000 15 C 2.474046 2.862346 2.535046 1.544035 0.000000 16 H 2.202271 3.363980 3.711708 3.504452 2.200334 17 H 1.078178 2.161962 3.446358 3.856540 3.291284 18 H 2.161962 1.078178 2.249763 3.291303 3.856521 19 H 3.363980 2.202272 1.107123 2.200334 3.504458 20 H 3.865846 3.437415 2.180015 1.104908 2.195638 21 H 2.765683 3.280470 3.287732 2.190617 1.103493 22 H 3.437408 3.865855 3.290280 2.195640 1.104908 23 H 3.280542 2.765735 2.183542 1.103492 2.190616 16 17 18 19 20 16 H 0.000000 17 H 2.479646 0.000000 18 H 4.330899 2.616658 0.000000 19 H 4.818374 4.330899 2.479649 0.000000 20 H 4.196368 4.891006 4.221512 2.524962 0.000000 21 H 2.513274 3.317632 4.132235 4.182302 2.922554 22 H 2.524943 4.221488 4.891009 4.196417 2.331560 23 H 4.182342 4.132324 3.317691 2.513250 1.770197 21 22 23 21 H 0.000000 22 H 1.770199 0.000000 23 H 2.319316 2.922521 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 0.417716 -0.778438 -0.846363 2 6 0 0.417733 0.778500 -0.846302 3 1 0 0.458302 -1.230080 -1.856128 4 1 0 0.458282 1.230221 -1.856033 5 8 0 1.671421 -1.160025 -0.240940 6 8 0 1.671471 1.160018 -0.240908 7 6 0 2.311269 -0.000025 0.319304 8 1 0 3.354409 -0.000040 -0.029127 9 1 0 2.176537 -0.000039 1.410052 10 6 0 -0.795531 -1.302408 -0.029218 11 6 0 -2.021282 -0.670929 -0.663502 12 6 0 -2.021250 0.671093 -0.663409 13 6 0 -0.795463 1.302425 -0.029054 14 6 0 -0.698263 0.771927 1.424773 15 6 0 -0.698346 -0.772108 1.424680 16 1 0 -0.821198 -2.409177 -0.040373 17 1 0 -2.799908 -1.308202 -1.050919 18 1 0 -2.799847 1.308456 -1.050739 19 1 0 -0.821071 2.409197 -0.040060 20 1 0 0.221020 1.165611 1.894617 21 1 0 -1.545099 -1.159738 2.016669 22 1 0 0.220871 -1.165949 1.894521 23 1 0 -1.544941 1.159577 2.016852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9962796 1.1828656 1.0793756 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.789368610325 -1.471035334615 -1.599393386566 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 0.789368610325 -1.471035334615 -1.599393386566 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 0.789368610325 -1.471035334615 -1.599393386566 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.789368610325 -1.471035334615 -1.599393386566 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.789401391634 1.471151962840 -1.599279304810 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 0.789401391634 1.471151962840 -1.599279304810 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 0.789401391634 1.471151962840 -1.599279304810 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.789401391634 1.471151962840 -1.599279304810 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.866066001287 -2.324514040384 -3.507573845394 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.866066001287 -2.324514040384 -3.507573845394 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.866028207045 2.324780518492 -3.507393498329 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.866028207045 2.324780518492 -3.507393498329 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.158528566142 -2.192130342135 -0.455311250727 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 O5 Shell 14 SP 3 bf 36 - 39 3.158528566142 -2.192130342135 -0.455311250727 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 O5 Shell 15 SP 1 bf 40 - 43 3.158528566142 -2.192130342135 -0.455311250727 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.158528566142 -2.192130342135 -0.455311250727 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.158623077955 2.192116781106 -0.455249352992 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 O6 Shell 18 SP 3 bf 51 - 54 3.158623077955 2.192116781106 -0.455249352992 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 O6 Shell 19 SP 1 bf 55 - 58 3.158623077955 2.192116781106 -0.455249352992 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.158623077955 2.192116781106 -0.455249352992 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.367666239967 -0.000046807395 0.603396830915 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 4.367666239967 -0.000046807395 0.603396830915 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 4.367666239967 -0.000046807395 0.603396830915 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.367666239967 -0.000046807395 0.603396830915 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.338915235858 -0.000075333475 -0.055041852578 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 6.338915235858 -0.000075333475 -0.055041852578 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.113058496745 -0.000074545487 2.664612652115 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.113058496745 -0.000074545487 2.664612652115 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.503335094708 -2.461194843460 -0.055214072167 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 C10 Shell 30 SP 3 bf 85 - 88 -1.503335094708 -2.461194843460 -0.055214072167 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 C10 Shell 31 SP 1 bf 89 - 92 -1.503335094708 -2.461194843460 -0.055214072167 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.503335094708 -2.461194843460 -0.055214072167 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.819669000197 -1.267871292043 -1.253837334107 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 C11 Shell 34 SP 3 bf 100 - 103 -3.819669000197 -1.267871292043 -1.253837334107 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 C11 Shell 35 SP 1 bf 104 - 107 -3.819669000197 -1.267871292043 -1.253837334107 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.819669000197 -1.267871292043 -1.253837334107 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.819609833637 1.268181674412 -1.253661990850 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 C12 Shell 38 SP 3 bf 115 - 118 -3.819609833637 1.268181674412 -1.253661990850 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 C12 Shell 39 SP 1 bf 119 - 122 -3.819609833637 1.268181674412 -1.253661990850 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.819609833637 1.268181674412 -1.253661990850 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.503206550567 2.461225817178 -0.054904344760 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 42 SP 3 bf 130 - 133 -1.503206550567 2.461225817178 -0.054904344760 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 43 SP 1 bf 134 - 137 -1.503206550567 2.461225817178 -0.054904344760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.503206550567 2.461225817178 -0.054904344760 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.319526257610 1.458730359577 2.692430147091 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 C14 Shell 46 SP 3 bf 145 - 148 -1.319526257610 1.458730359577 2.692430147091 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 C14 Shell 47 SP 1 bf 149 - 152 -1.319526257610 1.458730359577 2.692430147091 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.319526257610 1.458730359577 2.692430147091 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.319683154496 -1.459071978680 2.692255747254 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 C15 Shell 50 SP 3 bf 160 - 163 -1.319683154496 -1.459071978680 2.692255747254 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 C15 Shell 51 SP 1 bf 164 - 167 -1.319683154496 -1.459071978680 2.692255747254 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.319683154496 -1.459071978680 2.692255747254 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.551838912738 -4.552684311320 -0.076293402762 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.551838912738 -4.552684311320 -0.076293402762 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.291059671019 -2.472143388675 -1.985949689002 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.291059671019 -2.472143388675 -1.985949689002 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -5.290943813538 2.472623306790 -1.985609770423 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -5.290943813538 2.472623306790 -1.985609770423 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.551598502136 4.552722070812 -0.075702510053 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.551598502136 4.552722070812 -0.075702510053 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.417666451659 2.202685291896 3.580306556390 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.417666451659 2.202685291896 3.580306556390 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.919813464302 -2.191588012161 3.810951510303 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.919813464302 -2.191588012161 3.810951510303 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.417384766261 -2.203324052644 3.580126233631 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 0.417384766261 -2.203324052644 3.580126233631 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.919516052161 2.191283637501 3.811298693857 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 -2.919516052161 2.191283637501 3.811298693857 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 674.8851796390 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= 7.03D-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=164758057. 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) = -500.580178306 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0096 ********************************************************************** 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 -- -19.14764 -19.14764 -10.27761 -10.24087 -10.24069 Alpha occ. eigenvalues -- -10.19383 -10.19380 -10.18536 -10.18453 -10.18346 Alpha occ. eigenvalues -- -10.18327 -1.06631 -0.98040 -0.86147 -0.74900 Alpha occ. eigenvalues -- -0.74803 -0.74028 -0.63790 -0.61412 -0.59081 Alpha occ. eigenvalues -- -0.58680 -0.52512 -0.50677 -0.49469 -0.47922 Alpha occ. eigenvalues -- -0.44880 -0.43154 -0.42914 -0.40644 -0.40320 Alpha occ. eigenvalues -- -0.39684 -0.38480 -0.37266 -0.35251 -0.32874 Alpha occ. eigenvalues -- -0.32247 -0.30243 -0.30192 -0.26043 -0.25985 Alpha occ. eigenvalues -- -0.23652 Alpha virt. eigenvalues -- 0.01189 0.07724 0.09611 0.10964 0.12304 Alpha virt. eigenvalues -- 0.13104 0.13853 0.14161 0.15473 0.17126 Alpha virt. eigenvalues -- 0.17131 0.17201 0.19812 0.20100 0.21025 Alpha virt. eigenvalues -- 0.21188 0.22366 0.22624 0.24142 0.24184 Alpha virt. eigenvalues -- 0.25305 0.28006 0.31569 0.34425 0.39524 Alpha virt. eigenvalues -- 0.42320 0.48547 0.49962 0.51425 0.53233 Alpha virt. eigenvalues -- 0.54708 0.55665 0.56247 0.59261 0.59902 Alpha virt. eigenvalues -- 0.60462 0.62299 0.63952 0.64083 0.66199 Alpha virt. eigenvalues -- 0.67639 0.67891 0.71015 0.71286 0.76780 Alpha virt. eigenvalues -- 0.79031 0.80528 0.80966 0.83009 0.83035 Alpha virt. eigenvalues -- 0.83978 0.84461 0.85257 0.86001 0.86543 Alpha virt. eigenvalues -- 0.88045 0.89754 0.91243 0.91358 0.93109 Alpha virt. eigenvalues -- 0.93540 0.94214 0.96126 1.02611 1.03860 Alpha virt. eigenvalues -- 1.07442 1.10516 1.11016 1.16048 1.17558 Alpha virt. eigenvalues -- 1.20477 1.22217 1.25654 1.30688 1.33235 Alpha virt. eigenvalues -- 1.37390 1.39412 1.49048 1.49915 1.53786 Alpha virt. eigenvalues -- 1.58083 1.58828 1.63507 1.64212 1.67781 Alpha virt. eigenvalues -- 1.69756 1.71906 1.72645 1.76051 1.77741 Alpha virt. eigenvalues -- 1.79343 1.82278 1.82772 1.86539 1.89786 Alpha virt. eigenvalues -- 1.92394 1.93334 1.96565 1.99085 2.00913 Alpha virt. eigenvalues -- 2.02432 2.04797 2.05128 2.07021 2.10059 Alpha virt. eigenvalues -- 2.11618 2.12555 2.18649 2.19840 2.20499 Alpha virt. eigenvalues -- 2.23297 2.25308 2.30807 2.34959 2.37147 Alpha virt. eigenvalues -- 2.38348 2.40917 2.43003 2.43584 2.44880 Alpha virt. eigenvalues -- 2.47328 2.53225 2.57602 2.60928 2.66310 Alpha virt. eigenvalues -- 2.66697 2.69638 2.69669 2.72938 2.77376 Alpha virt. eigenvalues -- 2.79218 2.82403 2.87151 2.89473 2.91054 Alpha virt. eigenvalues -- 2.99937 3.15505 4.00186 4.17089 4.18067 Alpha virt. eigenvalues -- 4.26535 4.28108 4.41292 4.42723 4.55460 Alpha virt. eigenvalues -- 4.56525 4.70922 5.02794 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14764 -19.14764 -10.27761 -10.24087 -10.24069 1 1 C 1S -0.00001 0.00000 -0.00018 0.70283 -0.70201 2 2S -0.00008 0.00016 -0.00041 0.03505 -0.03652 3 2PX -0.00023 0.00020 -0.00003 0.00036 -0.00026 4 2PY 0.00009 -0.00009 -0.00015 0.00010 0.00002 5 2PZ -0.00010 0.00008 -0.00001 0.00042 -0.00053 6 3S 0.00155 -0.00130 0.00131 -0.01056 0.02670 7 3PX 0.00118 -0.00067 0.00065 0.00027 -0.00019 8 3PY -0.00024 0.00038 0.00045 0.00072 0.00520 9 3PZ 0.00045 -0.00020 0.00085 -0.00155 0.00542 10 4XX -0.00019 0.00014 0.00007 -0.00616 0.00587 11 4YY -0.00009 0.00003 -0.00008 -0.00640 0.00576 12 4ZZ -0.00005 0.00004 -0.00007 -0.00608 0.00565 13 4XY 0.00006 -0.00008 0.00003 -0.00005 -0.00001 14 4XZ -0.00007 0.00007 0.00013 0.00005 -0.00002 15 4YZ 0.00003 -0.00005 0.00001 0.00012 0.00002 16 2 C 1S 0.00001 0.00000 -0.00018 0.70162 0.70322 17 2S 0.00009 0.00015 -0.00041 0.03498 0.03658 18 2PX 0.00024 0.00018 -0.00003 0.00036 0.00026 19 2PY 0.00009 0.00008 0.00015 -0.00010 0.00002 20 2PZ 0.00010 0.00008 -0.00001 0.00042 0.00053 21 3S -0.00165 -0.00118 0.00131 -0.01052 -0.02672 22 3PX -0.00123 -0.00058 0.00065 0.00027 0.00019 23 3PY -0.00027 -0.00036 -0.00045 -0.00073 0.00520 24 3PZ -0.00046 -0.00016 0.00085 -0.00154 -0.00542 25 4XX 0.00020 0.00012 0.00007 -0.00615 -0.00588 26 4YY 0.00010 0.00002 -0.00008 -0.00639 -0.00577 27 4ZZ 0.00005 0.00003 -0.00007 -0.00607 -0.00566 28 4XY 0.00006 0.00007 -0.00003 0.00005 -0.00001 29 4XZ 0.00008 0.00006 0.00013 0.00005 0.00002 30 4YZ 0.00003 0.00005 -0.00001 -0.00012 0.00002 31 3 H 1S -0.00008 0.00008 0.00004 -0.00019 -0.00010 32 2S 0.00000 0.00008 0.00019 0.00149 -0.00074 33 4 H 1S 0.00009 0.00008 0.00004 -0.00019 0.00010 34 2S 0.00001 0.00008 0.00019 0.00148 0.00074 35 5 O 1S -0.67368 0.72913 -0.00009 -0.00007 0.00019 36 2S -0.01741 0.01892 -0.00012 -0.00016 0.00071 37 2PX 0.00020 -0.00021 -0.00009 0.00009 -0.00006 38 2PY -0.00056 0.00058 -0.00001 0.00000 0.00002 39 2PZ -0.00001 0.00004 -0.00006 0.00005 0.00000 40 3S -0.00893 0.00957 0.00183 0.00144 -0.00587 41 3PX 0.00032 -0.00021 0.00063 -0.00066 0.00168 42 3PY -0.00020 0.00038 -0.00003 -0.00029 -0.00068 43 3PZ 0.00008 -0.00008 0.00038 -0.00029 0.00016 44 4XX 0.00560 -0.00603 -0.00023 -0.00037 0.00051 45 4YY 0.00559 -0.00611 -0.00052 -0.00007 0.00050 46 4ZZ 0.00558 -0.00602 -0.00007 -0.00022 0.00047 47 4XY 0.00001 0.00000 -0.00017 0.00006 -0.00007 48 4XZ 0.00000 -0.00005 -0.00016 -0.00021 0.00027 49 4YZ 0.00002 -0.00002 -0.00020 0.00003 -0.00009 50 6 O 1S 0.72913 0.67368 -0.00009 -0.00007 -0.00019 51 2S 0.01885 0.01749 -0.00012 -0.00016 -0.00071 52 2PX -0.00022 -0.00020 -0.00009 0.00009 0.00006 53 2PY -0.00060 -0.00054 0.00001 0.00000 0.00002 54 2PZ 0.00002 0.00003 -0.00006 0.00005 0.00000 55 3S 0.00966 0.00884 0.00183 0.00143 0.00587 56 3PX -0.00033 -0.00019 0.00063 -0.00066 -0.00168 57 3PY -0.00023 -0.00037 0.00003 0.00029 -0.00068 58 3PZ -0.00009 -0.00007 0.00038 -0.00029 -0.00016 59 4XX -0.00606 -0.00557 -0.00023 -0.00037 -0.00051 60 4YY -0.00605 -0.00565 -0.00052 -0.00007 -0.00050 61 4ZZ -0.00604 -0.00556 -0.00007 -0.00021 -0.00047 62 4XY 0.00001 0.00000 0.00017 -0.00006 -0.00007 63 4XZ -0.00001 -0.00005 -0.00016 -0.00021 -0.00027 64 4YZ 0.00002 0.00002 0.00020 -0.00003 -0.00009 65 7 C 1S 0.00000 0.00003 0.99308 0.00006 0.00000 66 2S 0.00001 0.00032 0.04858 -0.00065 0.00000 67 2PX -0.00001 -0.00018 -0.00074 0.00004 0.00000 68 2PY 0.00041 -0.00002 0.00000 0.00000 -0.00017 69 2PZ -0.00001 -0.00019 -0.00047 -0.00005 0.00000 70 3S -0.00011 -0.00290 -0.01433 0.00255 0.00000 71 3PX 0.00002 0.00057 0.00101 -0.00143 0.00000 72 3PY -0.00112 0.00004 0.00000 0.00000 0.00003 73 3PZ 0.00002 0.00062 0.00009 -0.00037 0.00000 74 4XX 0.00000 0.00012 -0.00870 0.00005 0.00000 75 4YY 0.00002 0.00042 -0.00875 -0.00006 0.00000 76 4ZZ 0.00000 0.00011 -0.00872 -0.00013 0.00000 77 4XY -0.00015 0.00001 0.00000 0.00000 0.00002 78 4XZ 0.00000 0.00010 -0.00002 0.00019 0.00000 79 4YZ -0.00017 0.00001 0.00000 0.00000 -0.00003 80 8 H 1S 0.00001 0.00017 -0.00018 -0.00002 0.00000 81 2S 0.00000 0.00010 0.00238 0.00020 0.00000 82 9 H 1S 0.00001 0.00013 -0.00006 -0.00015 0.00000 83 2S 0.00000 0.00009 0.00294 -0.00032 0.00000 84 10 C 1S -0.00001 0.00001 0.00006 0.00129 -0.00122 85 2S -0.00002 0.00004 0.00021 -0.00022 0.00062 86 2PX -0.00003 0.00005 0.00000 -0.00007 -0.00024 87 2PY -0.00001 0.00000 0.00004 -0.00006 0.00006 88 2PZ -0.00001 0.00001 0.00002 0.00000 0.00026 89 3S -0.00049 0.00020 -0.00136 0.00324 -0.00738 90 3PX 0.00016 -0.00028 -0.00034 0.00177 -0.00265 91 3PY -0.00021 0.00007 -0.00079 0.00063 -0.00254 92 3PZ -0.00001 -0.00027 -0.00060 -0.00053 0.00020 93 4XX -0.00001 -0.00001 0.00002 -0.00022 0.00013 94 4YY -0.00002 0.00002 0.00004 -0.00012 0.00024 95 4ZZ -0.00001 0.00001 0.00004 -0.00023 0.00027 96 4XY 0.00002 -0.00003 -0.00003 0.00001 -0.00006 97 4XZ -0.00002 0.00000 -0.00004 0.00006 -0.00007 98 4YZ -0.00001 0.00000 -0.00003 0.00004 -0.00001 99 11 C 1S -0.00002 0.00002 -0.00002 -0.00009 0.00008 100 2S -0.00011 0.00009 -0.00008 -0.00022 0.00019 101 2PX -0.00003 0.00002 -0.00001 -0.00007 0.00009 102 2PY 0.00001 0.00001 -0.00005 -0.00002 -0.00004 103 2PZ -0.00001 0.00000 0.00002 -0.00002 0.00011 104 3S 0.00101 -0.00052 0.00015 0.00057 0.00051 105 3PX 0.00058 -0.00028 0.00030 0.00023 0.00004 106 3PY 0.00029 0.00005 0.00028 -0.00009 0.00075 107 3PZ 0.00019 -0.00005 0.00012 0.00007 0.00002 108 4XX 0.00000 0.00000 0.00000 0.00000 -0.00002 109 4YY -0.00003 0.00003 -0.00002 -0.00005 0.00014 110 4ZZ -0.00005 0.00006 -0.00003 -0.00011 0.00011 111 4XY 0.00000 0.00001 0.00000 -0.00001 -0.00004 112 4XZ 0.00001 -0.00001 0.00002 -0.00005 0.00007 113 4YZ -0.00001 0.00000 0.00000 -0.00006 0.00003 114 12 C 1S 0.00003 0.00002 -0.00002 -0.00009 -0.00008 115 2S 0.00011 0.00008 -0.00008 -0.00022 -0.00019 116 2PX 0.00003 0.00001 -0.00001 -0.00007 -0.00009 117 2PY 0.00001 -0.00002 0.00005 0.00002 -0.00004 118 2PZ 0.00000 0.00000 0.00002 -0.00002 -0.00011 119 3S -0.00105 -0.00044 0.00015 0.00057 -0.00050 120 3PX -0.00060 -0.00023 0.00030 0.00023 -0.00004 121 3PY 0.00028 -0.00008 -0.00028 0.00009 0.00075 122 3PZ -0.00019 -0.00004 0.00012 0.00007 -0.00002 123 4XX 0.00000 0.00000 0.00000 0.00000 0.00002 124 4YY 0.00003 0.00002 -0.00002 -0.00005 -0.00014 125 4ZZ 0.00005 0.00005 -0.00003 -0.00011 -0.00011 126 4XY 0.00000 -0.00001 0.00000 0.00001 -0.00004 127 4XZ -0.00001 0.00000 0.00002 -0.00005 -0.00007 128 4YZ -0.00001 0.00000 0.00000 0.00006 0.00003 129 13 C 1S 0.00001 0.00001 0.00006 0.00128 0.00122 130 2S 0.00002 0.00004 0.00021 -0.00022 -0.00062 131 2PX 0.00003 0.00005 0.00000 -0.00007 0.00024 132 2PY -0.00001 0.00000 -0.00004 0.00006 0.00006 133 2PZ 0.00001 0.00001 0.00002 0.00000 -0.00026 134 3S 0.00051 0.00016 -0.00136 0.00323 0.00738 135 3PX -0.00019 -0.00027 -0.00034 0.00177 0.00265 136 3PY -0.00022 -0.00005 0.00079 -0.00062 -0.00254 137 3PZ -0.00001 -0.00027 -0.00060 -0.00053 -0.00021 138 4XX 0.00001 -0.00001 0.00002 -0.00022 -0.00013 139 4YY 0.00003 0.00002 0.00004 -0.00012 -0.00024 140 4ZZ 0.00001 0.00001 0.00004 -0.00023 -0.00027 141 4XY 0.00002 0.00003 0.00003 -0.00001 -0.00006 142 4XZ 0.00002 0.00000 -0.00004 0.00006 0.00007 143 4YZ -0.00001 0.00000 0.00003 -0.00004 -0.00001 144 14 C 1S 0.00001 -0.00001 -0.00006 -0.00010 -0.00017 145 2S 0.00002 -0.00006 -0.00013 -0.00022 -0.00046 146 2PX 0.00005 0.00001 -0.00010 -0.00012 -0.00014 147 2PY 0.00000 0.00003 0.00005 0.00005 -0.00005 148 2PZ -0.00004 -0.00002 0.00000 0.00015 0.00027 149 3S -0.00018 0.00038 0.00105 0.00010 0.00068 150 3PX -0.00022 0.00008 0.00033 0.00055 0.00154 151 3PY 0.00014 0.00003 0.00010 -0.00016 -0.00106 152 3PZ 0.00027 -0.00005 -0.00053 -0.00023 -0.00027 153 4XX 0.00004 -0.00002 -0.00009 -0.00007 -0.00011 154 4YY 0.00002 -0.00001 -0.00007 -0.00010 -0.00014 155 4ZZ 0.00001 -0.00002 -0.00001 -0.00006 -0.00016 156 4XY 0.00001 0.00000 0.00004 -0.00002 -0.00009 157 4XZ -0.00003 -0.00002 0.00002 -0.00005 -0.00006 158 4YZ -0.00001 0.00000 -0.00002 -0.00001 0.00008 159 15 C 1S -0.00001 -0.00001 -0.00006 -0.00010 0.00017 160 2S -0.00003 -0.00006 -0.00013 -0.00022 0.00046 161 2PX -0.00005 0.00001 -0.00010 -0.00012 0.00014 162 2PY 0.00000 -0.00003 -0.00005 -0.00005 -0.00005 163 2PZ 0.00004 -0.00002 0.00000 0.00015 -0.00027 164 3S 0.00021 0.00036 0.00105 0.00010 -0.00068 165 3PX 0.00022 0.00006 0.00033 0.00055 -0.00154 166 3PY 0.00014 -0.00004 -0.00010 0.00016 -0.00106 167 3PZ -0.00027 -0.00002 -0.00053 -0.00023 0.00027 168 4XX -0.00004 -0.00001 -0.00009 -0.00007 0.00011 169 4YY -0.00002 -0.00001 -0.00007 -0.00010 0.00014 170 4ZZ -0.00001 -0.00002 -0.00001 -0.00006 0.00016 171 4XY 0.00001 0.00000 -0.00004 0.00002 -0.00009 172 4XZ 0.00002 -0.00002 0.00002 -0.00005 0.00006 173 4YZ -0.00001 0.00000 0.00002 0.00001 0.00008 174 16 H 1S -0.00001 0.00001 0.00000 -0.00014 0.00010 175 2S -0.00003 0.00002 -0.00023 0.00014 -0.00026 176 17 H 1S 0.00002 0.00001 0.00003 0.00001 0.00002 177 2S 0.00017 -0.00005 0.00017 -0.00001 0.00013 178 18 H 1S -0.00001 0.00001 0.00003 0.00001 -0.00002 179 2S -0.00017 -0.00003 0.00017 -0.00001 -0.00013 180 19 H 1S 0.00002 0.00001 0.00000 -0.00014 -0.00010 181 2S 0.00004 0.00002 -0.00023 0.00014 0.00026 182 20 H 1S 0.00009 0.00002 -0.00009 -0.00002 -0.00017 183 2S -0.00012 -0.00017 -0.00018 -0.00039 -0.00046 184 21 H 1S 0.00004 -0.00002 0.00000 0.00003 -0.00008 185 2S 0.00016 -0.00002 0.00018 0.00048 -0.00094 186 22 H 1S -0.00008 0.00003 -0.00009 -0.00002 0.00017 187 2S 0.00011 -0.00018 -0.00018 -0.00039 0.00046 188 23 H 1S -0.00004 -0.00002 0.00000 0.00003 0.00008 189 2S -0.00016 -0.00001 0.00018 0.00048 0.00094 6 7 8 9 10 O O O O O Eigenvalues -- -10.19383 -10.19380 -10.18536 -10.18453 -10.18346 1 1 C 1S -0.00163 -0.00149 0.00002 -0.00001 0.00002 2 2S -0.00122 -0.00042 -0.00021 0.00018 -0.00023 3 2PX -0.00026 -0.00005 0.00009 -0.00008 0.00005 4 2PY 0.00008 -0.00008 -0.00001 -0.00005 -0.00012 5 2PZ 0.00006 -0.00005 0.00006 -0.00005 -0.00015 6 3S 0.01488 0.00393 0.00031 -0.00012 0.00072 7 3PX -0.00258 -0.00086 -0.00123 0.00183 0.00007 8 3PY 0.00206 -0.00045 0.00018 -0.00042 0.00017 9 3PZ 0.00544 0.00124 -0.00036 0.00139 0.00090 10 4XX -0.00001 -0.00017 -0.00003 0.00004 -0.00006 11 4YY -0.00013 -0.00015 -0.00008 0.00009 -0.00012 12 4ZZ -0.00015 -0.00019 -0.00011 0.00009 -0.00002 13 4XY -0.00011 -0.00013 0.00004 0.00005 0.00001 14 4XZ 0.00006 0.00006 -0.00010 0.00006 0.00000 15 4YZ 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0.002503 4 H -0.034533 0.374660 -0.005288 0.609519 0.002504 -0.044570 5 O 0.218214 -0.030725 -0.044571 0.002504 8.287740 -0.044871 6 O -0.030726 0.218214 0.002503 -0.044570 -0.044871 8.287738 7 C -0.053440 -0.053438 0.005703 0.005703 0.254180 0.254181 8 H 0.002457 0.002458 0.000262 0.000262 -0.035249 -0.035249 9 H 0.002778 0.002777 -0.000559 -0.000560 -0.051638 -0.051638 10 C 0.345181 -0.046010 -0.057513 0.003108 -0.046961 -0.001104 11 C -0.036498 -0.016942 0.001998 0.001196 0.002647 0.000864 12 C -0.016943 -0.036500 0.001196 0.001998 0.000864 0.002647 13 C -0.046010 0.345185 0.003108 -0.057513 -0.001105 -0.046961 14 C -0.024059 -0.025195 0.000042 0.005603 0.000975 -0.002287 15 C -0.025195 -0.024058 0.005603 0.000042 -0.002286 0.000975 16 H -0.035511 0.005099 -0.004850 -0.000131 0.000886 -0.000069 17 H 0.002536 -0.000003 0.000255 0.000005 -0.000059 0.000003 18 H -0.000003 0.002536 0.000005 0.000255 0.000003 -0.000059 19 H 0.005099 -0.035512 -0.000131 -0.004850 -0.000069 0.000886 20 H 0.002718 -0.010153 -0.000033 0.000249 -0.000427 0.010542 21 H 0.004409 0.000185 -0.000132 0.000008 0.000198 -0.000017 22 H -0.010152 0.002717 0.000249 -0.000033 0.010542 -0.000427 23 H 0.000185 0.004409 0.000008 -0.000132 -0.000017 0.000197 7 8 9 10 11 12 1 C -0.053440 0.002457 0.002778 0.345181 -0.036498 -0.016943 2 C -0.053438 0.002458 0.002777 -0.046010 -0.016942 -0.036500 3 H 0.005703 0.000262 -0.000559 -0.057513 0.001998 0.001196 4 H 0.005703 0.000262 -0.000560 0.003108 0.001196 0.001998 5 O 0.254180 -0.035249 -0.051638 -0.046961 0.002647 0.000864 6 O 0.254181 -0.035249 -0.051638 -0.001104 0.000864 0.002647 7 C 4.658199 0.371257 0.349082 0.001029 -0.000137 -0.000137 8 H 0.371257 0.609304 -0.063086 -0.000407 0.000015 0.000015 9 H 0.349082 -0.063086 0.679824 0.002340 -0.000098 -0.000098 10 C 0.001029 -0.000407 0.002340 5.067531 0.343497 -0.049676 11 C -0.000137 0.000015 -0.000098 0.343497 4.983438 0.652896 12 C -0.000137 0.000015 -0.000098 -0.049676 0.652896 4.983443 13 C 0.001028 -0.000407 0.002340 0.008951 -0.049674 0.343491 14 C 0.000683 0.000133 -0.000785 -0.040094 -0.033969 -0.027091 15 C 0.000683 0.000133 -0.000785 0.345146 -0.027093 -0.033967 16 H -0.000358 -0.000002 0.000069 0.369568 -0.033950 0.006463 17 H 0.000001 0.000000 0.000000 -0.044103 0.367415 -0.047117 18 H 0.000001 0.000000 0.000000 0.005338 -0.047117 0.367415 19 H -0.000358 -0.000002 0.000069 -0.000026 0.006463 -0.033950 20 H -0.000764 0.000135 0.000067 0.001452 0.000929 0.005198 21 H 0.000021 -0.000001 -0.000010 -0.030247 -0.004642 0.002048 22 H -0.000764 0.000134 0.000067 -0.033083 0.005198 0.000929 23 H 0.000021 -0.000001 -0.000009 0.001702 0.002048 -0.004642 13 14 15 16 17 18 1 C -0.046010 -0.024059 -0.025195 -0.035511 0.002536 -0.000003 2 C 0.345185 -0.025195 -0.024058 0.005099 -0.000003 0.002536 3 H 0.003108 0.000042 0.005603 -0.004850 0.000255 0.000005 4 H -0.057513 0.005603 0.000042 -0.000131 0.000005 0.000255 5 O -0.001105 0.000975 -0.002286 0.000886 -0.000059 0.000003 6 O -0.046961 -0.002287 0.000975 -0.000069 0.000003 -0.000059 7 C 0.001028 0.000683 0.000683 -0.000358 0.000001 0.000001 8 H -0.000407 0.000133 0.000133 -0.000002 0.000000 0.000000 9 H 0.002340 -0.000785 -0.000785 0.000069 0.000000 0.000000 10 C 0.008951 -0.040094 0.345146 0.369568 -0.044103 0.005338 11 C -0.049674 -0.033969 -0.027093 -0.033950 0.367415 -0.047117 12 C 0.343491 -0.027091 -0.033967 0.006463 -0.047117 0.367415 13 C 5.067532 0.345145 -0.040094 -0.000026 0.005338 -0.044103 14 C 0.345145 5.091126 0.356220 0.005112 -0.000184 0.003723 15 C -0.040094 0.356220 5.091120 -0.040287 0.003723 -0.000184 16 H -0.000026 0.005112 -0.040287 0.608571 -0.006158 -0.000115 17 H 0.005338 -0.000184 0.003723 -0.006158 0.592939 -0.006089 18 H -0.044103 0.003723 -0.000184 -0.000115 -0.006089 0.592939 19 H 0.369568 -0.040288 0.005112 0.000001 -0.000115 -0.006158 20 H -0.033085 0.360366 -0.033935 -0.000134 0.000021 -0.000203 21 H 0.001701 -0.031258 0.368170 -0.002442 0.000531 -0.000009 22 H 0.001453 -0.033933 0.360366 -0.001173 -0.000203 0.000021 23 H -0.030245 0.368170 -0.031258 -0.000147 -0.000009 0.000530 19 20 21 22 23 1 C 0.005099 0.002718 0.004409 -0.010152 0.000185 2 C -0.035512 -0.010153 0.000185 0.002717 0.004409 3 H -0.000131 -0.000033 -0.000132 0.000249 0.000008 4 H -0.004850 0.000249 0.000008 -0.000033 -0.000132 5 O -0.000069 -0.000427 0.000198 0.010542 -0.000017 6 O 0.000886 0.010542 -0.000017 -0.000427 0.000197 7 C -0.000358 -0.000764 0.000021 -0.000764 0.000021 8 H -0.000002 0.000135 -0.000001 0.000134 -0.000001 9 H 0.000069 0.000067 -0.000010 0.000067 -0.000009 10 C -0.000026 0.001452 -0.030247 -0.033083 0.001702 11 C 0.006463 0.000929 -0.004642 0.005198 0.002048 12 C -0.033950 0.005198 0.002048 0.000929 -0.004642 13 C 0.369568 -0.033085 0.001701 0.001453 -0.030245 14 C -0.040288 0.360366 -0.031258 -0.033933 0.368170 15 C 0.005112 -0.033935 0.368170 0.360366 -0.031258 16 H 0.000001 -0.000134 -0.002442 -0.001173 -0.000147 17 H -0.000115 0.000021 0.000531 -0.000203 -0.000009 18 H -0.006158 -0.000203 -0.000009 0.000021 0.000530 19 H 0.608570 -0.001173 -0.000147 -0.000134 -0.002443 20 H -0.001173 0.591943 0.004329 -0.010767 -0.035531 21 H -0.000147 0.004329 0.593969 -0.035531 -0.011386 22 H -0.000134 -0.010767 -0.035531 0.591938 0.004329 23 H -0.002443 -0.035531 -0.011386 0.004329 0.593966 Mulliken charges: 1 1 C 0.128501 2 C 0.128499 3 H 0.142496 4 H 0.142497 5 O -0.520773 6 O -0.520771 7 C 0.207623 8 H 0.147840 9 H 0.129854 10 C -0.145620 11 C -0.118483 12 C -0.118481 13 C -0.145618 14 C -0.278158 15 C -0.278150 16 H 0.129586 17 H 0.131274 18 H 0.131274 19 H 0.129587 20 H 0.148257 21 H 0.140255 22 H 0.148257 23 H 0.140256 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.270997 2 C 0.270996 5 O -0.520773 6 O -0.520771 7 C 0.485317 10 C -0.016034 11 C 0.012791 12 C 0.012793 13 C -0.016032 14 C 0.010355 15 C 0.010362 Electronic spatial extent (au): = 1326.6290 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3244 Y= 0.0000 Z= 0.0698 Tot= 1.3262 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4378 YY= -66.7592 ZZ= -63.3269 XY= -0.0002 XZ= 1.9117 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4035 YY= -1.9179 ZZ= 1.5144 XY= -0.0002 XZ= 1.9117 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.5350 YYY= 0.0008 ZZZ= -2.5059 XYY= -9.6010 XXY= -0.0007 XXZ= 1.4716 XZZ= 6.6379 YZZ= -0.0003 YYZ= -2.7109 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.6536 YYYY= -451.2490 ZZZZ= -382.9034 XXXY= -0.0017 XXXZ= 14.8405 YYYX= -0.0009 YYYZ= 0.0002 ZZZX= -8.2160 ZZZY= 0.0008 XXYY= -234.5917 XXZZ= -209.3828 YYZZ= -136.5585 XXYZ= 0.0003 YYXZ= 4.0859 ZZXY= 0.0005 N-N= 6.748851796390D+02 E-N=-2.514941026744D+03 KE= 4.958027480511D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.147639 29.026780 2 O -19.147636 29.026740 3 O -10.277609 15.889677 4 O -10.240868 15.887544 5 O -10.240688 15.896304 6 O -10.193828 15.895418 7 O -10.193800 15.886168 8 O -10.185360 15.874841 9 O -10.184533 15.888807 10 O -10.183462 15.882898 11 O -10.183268 15.889414 12 O -1.066309 2.260800 13 O -0.980397 2.721857 14 O -0.861473 1.371669 15 O -0.749004 1.549545 16 O -0.748026 1.508518 17 O -0.740277 1.537434 18 O -0.637896 1.725702 19 O -0.614115 1.558465 20 O -0.590808 1.502548 21 O -0.586805 1.468160 22 O -0.525124 0.984726 23 O -0.506770 1.066393 24 O -0.494687 1.516560 25 O -0.479224 1.456762 26 O -0.448798 1.097809 27 O -0.431537 1.550974 28 O -0.429144 1.413779 29 O -0.406443 1.373423 30 O -0.403202 1.308682 31 O -0.396843 1.173082 32 O -0.384804 1.206172 33 O -0.372658 1.543449 34 O -0.352508 1.597604 35 O -0.328739 2.203897 36 O -0.322467 1.594553 37 O -0.302427 1.499818 38 O -0.301924 1.542439 39 O -0.260435 1.616110 40 O -0.259850 2.124713 41 O -0.236518 1.781140 42 V 0.011886 1.423319 43 V 0.077244 0.940713 44 V 0.096112 1.096140 45 V 0.109641 1.081948 46 V 0.123039 1.951725 47 V 0.131044 1.224046 48 V 0.138525 1.362158 49 V 0.141609 1.031248 50 V 0.154730 1.152880 51 V 0.171261 1.643964 52 V 0.171312 1.261514 53 V 0.172008 1.349936 54 V 0.198118 2.069725 55 V 0.201002 1.224809 56 V 0.210250 1.432706 57 V 0.211876 1.693277 58 V 0.223660 1.658380 59 V 0.226243 1.206415 60 V 0.241416 1.683815 61 V 0.241843 1.597401 62 V 0.253052 1.642970 63 V 0.280064 1.698318 64 V 0.315688 2.574444 65 V 0.344247 1.866717 66 V 0.395244 2.115184 67 V 0.423198 2.128241 68 V 0.485473 1.675049 69 V 0.499625 1.927338 70 V 0.514245 1.794298 71 V 0.532333 1.878822 72 V 0.547082 2.570998 73 V 0.556649 1.998269 74 V 0.562467 2.270357 75 V 0.592606 2.310095 76 V 0.599020 2.407345 77 V 0.604617 2.358246 78 V 0.622994 2.211997 79 V 0.639520 2.529944 80 V 0.640833 2.272451 81 V 0.661989 2.341909 82 V 0.676393 2.500911 83 V 0.678911 2.670291 84 V 0.710154 2.396042 85 V 0.712859 2.250917 86 V 0.767800 2.241797 87 V 0.790309 2.049522 88 V 0.805284 2.668414 89 V 0.809665 2.253314 90 V 0.830085 2.497545 91 V 0.830354 2.673986 92 V 0.839782 2.728236 93 V 0.844613 2.729217 94 V 0.852572 2.506484 95 V 0.860015 2.572005 96 V 0.865432 2.698067 97 V 0.880454 2.623218 98 V 0.897537 2.570881 99 V 0.912431 2.650041 100 V 0.913580 2.394544 101 V 0.931090 2.605640 102 V 0.935403 2.823204 103 V 0.942135 2.780593 104 V 0.961258 2.425261 105 V 1.026113 2.575212 106 V 1.038595 2.763458 107 V 1.074417 2.330787 108 V 1.105162 2.809954 109 V 1.110156 3.124093 110 V 1.160477 2.403474 111 V 1.175575 2.551479 112 V 1.204766 2.580158 113 V 1.222171 2.322052 114 V 1.256541 2.502589 115 V 1.306876 2.577916 116 V 1.332347 2.540566 117 V 1.373896 2.988147 118 V 1.394121 2.868345 119 V 1.490479 2.674571 120 V 1.499154 2.632846 121 V 1.537858 2.719964 122 V 1.580826 2.734942 123 V 1.588284 2.706570 124 V 1.635068 2.841054 125 V 1.642116 2.946889 126 V 1.677809 2.896901 127 V 1.697558 2.990738 128 V 1.719056 3.028259 129 V 1.726450 2.956764 130 V 1.760513 3.065089 131 V 1.777411 3.031797 132 V 1.793434 3.070663 133 V 1.822783 3.308427 134 V 1.827718 3.012158 135 V 1.865386 3.327374 136 V 1.897860 3.231342 137 V 1.923938 3.305602 138 V 1.933336 3.392876 139 V 1.965645 3.819129 140 V 1.990849 3.470702 141 V 2.009125 3.688321 142 V 2.024322 3.455556 143 V 2.047974 3.448122 144 V 2.051283 3.716581 145 V 2.070213 3.485594 146 V 2.100591 3.521791 147 V 2.116181 3.554668 148 V 2.125550 3.538337 149 V 2.186492 3.450964 150 V 2.198396 3.723013 151 V 2.204990 4.013096 152 V 2.232965 3.714356 153 V 2.253082 3.655619 154 V 2.308069 3.760041 155 V 2.349587 3.724861 156 V 2.371475 3.810723 157 V 2.383479 3.773644 158 V 2.409172 3.742877 159 V 2.430033 3.969356 160 V 2.435836 3.892698 161 V 2.448796 3.872894 162 V 2.473284 3.927071 163 V 2.532247 3.953995 164 V 2.576015 4.023658 165 V 2.609279 4.261748 166 V 2.663101 4.190381 167 V 2.666971 4.144794 168 V 2.696380 4.230055 169 V 2.696692 4.168300 170 V 2.729377 4.241552 171 V 2.773760 4.456387 172 V 2.792176 4.320148 173 V 2.824034 4.368339 174 V 2.871514 4.583268 175 V 2.894734 4.659812 176 V 2.910537 4.619485 177 V 2.999372 4.602168 178 V 3.155052 5.082011 179 V 4.001859 10.778407 180 V 4.170890 10.160077 181 V 4.180672 10.561145 182 V 4.265347 10.296423 183 V 4.281076 10.279136 184 V 4.412925 10.670791 185 V 4.427230 10.546552 186 V 4.554600 10.548964 187 V 4.565254 10.641968 188 V 4.709220 11.098266 189 V 5.027939 12.107068 Total kinetic energy from orbitals= 4.958027480511D+02 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 0.012683524 -0.007715616 0.002897275 2 6 0.012687573 0.007705514 0.002910767 3 1 -0.006983628 0.006310109 0.006044092 4 1 -0.006986718 -0.006314868 0.006035240 5 8 0.003116197 0.013469017 0.003940279 6 8 0.003109881 -0.013477417 0.003920937 7 6 -0.018948695 0.000020829 -0.022433731 8 1 -0.001009311 -0.000006624 0.009697565 9 1 0.007407057 -0.000002239 -0.000066267 10 6 -0.002515258 -0.001720242 -0.004922566 11 6 0.004453005 0.001294587 0.002750015 12 6 0.004451059 -0.001301535 0.002748884 13 6 -0.002514060 0.001729258 -0.004921152 14 6 0.003435705 0.007534802 0.007601010 15 6 0.003431940 -0.007548195 0.007589857 16 1 0.000262241 0.008640495 -0.001026389 17 1 -0.006899361 0.000404016 -0.003642507 18 1 -0.006899529 -0.000394808 -0.003643194 19 1 0.000257593 -0.008639566 -0.001039636 20 1 -0.005280990 -0.001224791 -0.003050819 21 1 0.004011114 0.000748989 -0.004169946 22 1 -0.005279311 0.001233367 -0.003049129 23 1 0.004009973 -0.000745079 -0.004170586 ------------------------------------------------------------------- Cartesian Forces: Max 0.022433731 RMS 0.006516893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012844486 RMS 0.003021666 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 -- first step. ITU= 0 Eigenvalues --- 0.00362 0.00608 0.01171 0.01235 0.01616 Eigenvalues --- 0.01886 0.01899 0.02727 0.03112 0.03627 Eigenvalues --- 0.03944 0.04340 0.04372 0.04909 0.04955 Eigenvalues --- 0.05162 0.05221 0.05498 0.06853 0.07139 Eigenvalues --- 0.07700 0.07744 0.07849 0.07849 0.08415 Eigenvalues --- 0.08422 0.08740 0.09523 0.10095 0.10414 Eigenvalues --- 0.11553 0.12003 0.12054 0.15987 0.15998 Eigenvalues --- 0.16285 0.18942 0.20825 0.23769 0.24150 Eigenvalues --- 0.25459 0.25791 0.27150 0.27720 0.27810 Eigenvalues --- 0.29938 0.32907 0.32907 0.32929 0.32929 Eigenvalues --- 0.33145 0.33145 0.33299 0.33299 0.33705 Eigenvalues --- 0.33789 0.36215 0.36215 0.36249 0.36301 Eigenvalues --- 0.39180 0.39456 0.50953 RFO step: Lambda=-7.74552667D-03 EMin= 3.62378174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02182264 RMS(Int)= 0.00057700 Iteration 2 RMS(Cart)= 0.00050988 RMS(Int)= 0.00028524 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00028524 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94219 -0.00486 0.00000 -0.01570 -0.01555 2.92664 R2 2.09176 -0.00843 0.00000 -0.02501 -0.02501 2.06675 R3 2.72797 -0.00488 0.00000 -0.01185 -0.01190 2.71607 R4 2.93622 -0.00205 0.00000 -0.00743 -0.00732 2.92890 R5 2.09176 -0.00843 0.00000 -0.02501 -0.02501 2.06675 R6 2.72797 -0.00488 0.00000 -0.01185 -0.01190 2.71607 R7 2.93622 -0.00205 0.00000 -0.00743 -0.00732 2.92890 R8 2.71811 -0.01284 0.00000 -0.03282 -0.03268 2.68543 R9 2.71811 -0.01284 0.00000 -0.03282 -0.03268 2.68543 R10 2.07831 -0.00390 0.00000 -0.01131 -0.01131 2.06700 R11 2.07688 -0.00108 0.00000 -0.00313 -0.00313 2.07375 R12 2.86812 0.00120 0.00000 0.00187 0.00183 2.86995 R13 2.93028 -0.00023 0.00000 0.00110 0.00102 2.93131 R14 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 R15 2.53605 -0.00446 0.00000 -0.01030 -0.01040 2.52565 R16 2.03746 0.00606 0.00000 0.01637 0.01637 2.05384 R17 2.86812 0.00120 0.00000 0.00187 0.00183 2.86995 R18 2.03746 0.00606 0.00000 0.01637 0.01637 2.05384 R19 2.93029 -0.00023 0.00000 0.00109 0.00102 2.93130 R20 2.09216 -0.00863 0.00000 -0.02563 -0.02563 2.06653 R21 2.91780 0.00356 0.00000 0.01773 0.01750 2.93530 R22 2.08797 -0.00613 0.00000 -0.01807 -0.01807 2.06990 R23 2.08530 -0.00556 0.00000 -0.01632 -0.01632 2.06898 R24 2.08530 -0.00556 0.00000 -0.01632 -0.01632 2.06898 R25 2.08797 -0.00613 0.00000 -0.01807 -0.01807 2.06990 A1 1.99112 -0.00112 0.00000 -0.03085 -0.03192 1.95920 A2 1.83828 -0.00159 0.00000 -0.00129 -0.00142 1.83686 A3 1.91475 0.00032 0.00000 -0.00338 -0.00353 1.91122 A4 1.81614 0.00239 0.00000 0.04438 0.04501 1.86115 A5 1.95065 -0.00278 0.00000 -0.03563 -0.03702 1.91363 A6 1.94812 0.00315 0.00000 0.03335 0.03328 1.98140 A7 1.99112 -0.00112 0.00000 -0.03085 -0.03192 1.95920 A8 1.83829 -0.00159 0.00000 -0.00130 -0.00143 1.83686 A9 1.91474 0.00032 0.00000 -0.00338 -0.00352 1.91122 A10 1.81613 0.00239 0.00000 0.04438 0.04501 1.86115 A11 1.95066 -0.00278 0.00000 -0.03564 -0.03703 1.91363 A12 1.94811 0.00315 0.00000 0.03337 0.03330 1.98141 A13 1.91400 0.00004 0.00000 -0.00705 -0.00684 1.90717 A14 1.91400 0.00004 0.00000 -0.00705 -0.00683 1.90716 A15 1.87638 0.00305 0.00000 0.01504 0.01482 1.89120 A16 1.87394 0.00171 0.00000 0.02281 0.02216 1.89610 A17 1.90924 0.00117 0.00000 0.01038 0.01025 1.91949 A18 1.87393 0.00171 0.00000 0.02281 0.02216 1.89609 A19 1.90924 0.00117 0.00000 0.01038 0.01026 1.91950 A20 2.01607 -0.00809 0.00000 -0.07564 -0.07556 1.94051 A21 1.84473 0.00103 0.00000 0.01682 0.01684 1.86157 A22 1.90586 -0.00115 0.00000 -0.00844 -0.00848 1.89738 A23 1.92828 -0.00019 0.00000 -0.01037 -0.01040 1.91788 A24 1.87566 0.00148 0.00000 0.01220 0.01225 1.88791 A25 1.97469 -0.00101 0.00000 -0.01265 -0.01261 1.96207 A26 1.93134 -0.00010 0.00000 0.00331 0.00319 1.93452 A27 1.99986 -0.00020 0.00000 -0.00588 -0.00594 1.99391 A28 2.08000 0.00512 0.00000 0.03293 0.03296 2.11295 A29 2.20323 -0.00491 0.00000 -0.02698 -0.02696 2.17627 A30 1.99986 -0.00020 0.00000 -0.00588 -0.00594 1.99391 A31 2.20323 -0.00491 0.00000 -0.02698 -0.02696 2.17627 A32 2.08000 0.00512 0.00000 0.03293 0.03296 2.11295 A33 1.84472 0.00103 0.00000 0.01682 0.01685 1.86156 A34 1.90586 -0.00115 0.00000 -0.00844 -0.00848 1.89738 A35 1.92828 -0.00019 0.00000 -0.01037 -0.01040 1.91788 A36 1.87568 0.00148 0.00000 0.01220 0.01224 1.88792 A37 1.97469 -0.00101 0.00000 -0.01265 -0.01261 1.96208 A38 1.93133 -0.00010 0.00000 0.00331 0.00319 1.93452 A39 1.91990 -0.00143 0.00000 -0.01051 -0.01053 1.90937 A40 1.90598 0.00012 0.00000 -0.00075 -0.00068 1.90529 A41 1.91216 -0.00082 0.00000 -0.01312 -0.01308 1.89908 A42 1.93518 0.00124 0.00000 0.01248 0.01238 1.94756 A43 1.92974 0.00114 0.00000 0.01008 0.01000 1.93974 A44 1.85985 -0.00023 0.00000 0.00189 0.00176 1.86160 A45 1.91989 -0.00143 0.00000 -0.01051 -0.01053 1.90936 A46 1.91216 -0.00082 0.00000 -0.01313 -0.01309 1.89907 A47 1.90598 0.00012 0.00000 -0.00074 -0.00067 1.90530 A48 1.92974 0.00114 0.00000 0.01007 0.01000 1.93974 A49 1.93518 0.00124 0.00000 0.01247 0.01237 1.94756 A50 1.85985 -0.00023 0.00000 0.00189 0.00176 1.86161 D1 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D2 -1.98046 -0.00135 0.00000 -0.03732 -0.03714 -2.01760 D3 2.20377 -0.00433 0.00000 -0.07435 -0.07403 2.12974 D4 1.98055 0.00135 0.00000 0.03730 0.03713 2.01768 D5 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00004 D6 -2.09891 -0.00299 0.00000 -0.03704 -0.03689 -2.13580 D7 -2.20367 0.00433 0.00000 0.07432 0.07399 -2.12968 D8 2.09900 0.00298 0.00000 0.03701 0.03686 2.13586 D9 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00003 D10 0.16780 -0.00011 0.00000 0.00197 0.00205 0.16985 D11 2.26772 -0.00098 0.00000 -0.01290 -0.01372 2.25400 D12 -1.90903 -0.00120 0.00000 -0.01096 -0.01100 -1.92003 D13 0.97678 -0.00059 0.00000 -0.00136 -0.00122 0.97556 D14 -1.03629 -0.00228 0.00000 -0.02023 -0.02014 -1.05643 D15 3.11889 -0.00128 0.00000 -0.01214 -0.01207 3.10682 D16 -1.24972 0.00275 0.00000 0.06896 0.06849 -1.18123 D17 3.02040 0.00106 0.00000 0.05009 0.04957 3.06997 D18 0.89239 0.00206 0.00000 0.05818 0.05764 0.95003 D19 3.00758 -0.00047 0.00000 0.01484 0.01501 3.02260 D20 0.99451 -0.00216 0.00000 -0.00403 -0.00390 0.99061 D21 -1.13350 -0.00116 0.00000 0.00405 0.00417 -1.12933 D22 -0.16787 0.00011 0.00000 -0.00196 -0.00204 -0.16991 D23 -2.26780 0.00098 0.00000 0.01292 0.01374 -2.25406 D24 1.90895 0.00120 0.00000 0.01098 0.01102 1.91997 D25 -0.97686 0.00059 0.00000 0.00140 0.00126 -0.97560 D26 1.03622 0.00228 0.00000 0.02027 0.02017 1.05640 D27 -3.11895 0.00128 0.00000 0.01218 0.01210 -3.10685 D28 1.24964 -0.00275 0.00000 -0.06893 -0.06846 1.18118 D29 -3.02046 -0.00106 0.00000 -0.05007 -0.04955 -3.07001 D30 -0.89245 -0.00206 0.00000 -0.05815 -0.05762 -0.95007 D31 -3.00766 0.00047 0.00000 -0.01480 -0.01498 -3.02264 D32 -0.99458 0.00217 0.00000 0.00406 0.00393 -0.99064 D33 1.13343 0.00116 0.00000 -0.00403 -0.00414 1.12929 D34 -0.27596 -0.00053 0.00000 -0.00629 -0.00647 -0.28244 D35 -2.28754 -0.00488 0.00000 -0.05150 -0.05192 -2.33946 D36 1.79563 0.00326 0.00000 0.02049 0.02060 1.81623 D37 0.27599 0.00053 0.00000 0.00629 0.00647 0.28246 D38 2.28757 0.00488 0.00000 0.05149 0.05191 2.33948 D39 -1.79560 -0.00326 0.00000 -0.02049 -0.02060 -1.81620 D40 -1.03127 0.00100 0.00000 0.00402 0.00379 -1.02747 D41 2.12500 0.00029 0.00000 -0.00037 -0.00059 2.12441 D42 1.00238 0.00088 0.00000 0.00835 0.00844 1.01082 D43 -2.12453 0.00017 0.00000 0.00395 0.00405 -2.12048 D44 3.13968 0.00114 0.00000 0.01300 0.01289 -3.13061 D45 0.01276 0.00043 0.00000 0.00861 0.00851 0.02127 D46 1.03938 0.00122 0.00000 0.01596 0.01586 1.05524 D47 -3.11907 0.00119 0.00000 0.01322 0.01326 -3.10581 D48 -1.08813 0.00051 0.00000 0.00766 0.00767 -1.08046 D49 -0.95373 -0.00018 0.00000 -0.00590 -0.00603 -0.95977 D50 1.17101 -0.00021 0.00000 -0.00864 -0.00863 1.16238 D51 -3.08124 -0.00089 0.00000 -0.01420 -0.01422 -3.09546 D52 -3.11764 0.00016 0.00000 -0.00042 -0.00058 -3.11822 D53 -0.99290 0.00013 0.00000 -0.00316 -0.00318 -0.99607 D54 1.03804 -0.00055 0.00000 -0.00871 -0.00877 1.02928 D55 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D56 -3.12571 -0.00087 0.00000 -0.00537 -0.00516 -3.13087 D57 3.12572 0.00087 0.00000 0.00536 0.00516 3.13088 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.03127 -0.00100 0.00000 -0.00403 -0.00380 1.02747 D60 -1.00238 -0.00088 0.00000 -0.00835 -0.00844 -1.01082 D61 -3.13969 -0.00114 0.00000 -0.01300 -0.01289 3.13061 D62 -2.12499 -0.00029 0.00000 0.00037 0.00058 -2.12440 D63 2.12455 -0.00017 0.00000 -0.00396 -0.00406 2.12049 D64 -0.01276 -0.00043 0.00000 -0.00861 -0.00851 -0.02127 D65 -1.03944 -0.00122 0.00000 -0.01593 -0.01583 -1.05527 D66 1.08807 -0.00051 0.00000 -0.00764 -0.00765 1.08042 D67 3.11900 -0.00118 0.00000 -0.01320 -0.01324 3.10576 D68 0.95366 0.00018 0.00000 0.00593 0.00607 0.95973 D69 3.08117 0.00089 0.00000 0.01422 0.01425 3.09542 D70 -1.17108 0.00021 0.00000 0.00866 0.00866 -1.16243 D71 3.11758 -0.00016 0.00000 0.00044 0.00061 3.11819 D72 -1.03810 0.00055 0.00000 0.00874 0.00879 -1.02931 D73 0.99284 -0.00013 0.00000 0.00318 0.00320 0.99603 D74 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D75 -2.11419 0.00123 0.00000 0.01676 0.01679 -2.09740 D76 2.11010 0.00001 0.00000 0.00023 0.00015 2.11024 D77 -2.11000 -0.00001 0.00000 -0.00026 -0.00018 -2.11018 D78 2.05895 0.00121 0.00000 0.01652 0.01663 2.07558 D79 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D80 2.11429 -0.00123 0.00000 -0.01679 -0.01683 2.09747 D81 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D82 -2.05884 -0.00121 0.00000 -0.01654 -0.01666 -2.07550 Item Value Threshold Converged? Maximum Force 0.012844 0.000450 NO RMS Force 0.003022 0.000300 NO Maximum Displacement 0.101929 0.001800 NO RMS Displacement 0.021898 0.001200 NO Predicted change in Energy=-4.165554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.419945 -0.773882 -0.793874 2 6 0 0.420352 0.774830 -0.792734 3 1 0 0.418915 -1.187325 -1.806392 4 1 0 0.419504 1.189761 -1.804643 5 8 0 1.670945 -1.152567 -0.196060 6 8 0 1.671574 1.151973 -0.194411 7 6 0 2.295374 -0.000861 0.354480 8 1 0 3.349253 -0.000938 0.061645 9 1 0 2.187250 -0.001618 1.446523 10 6 0 -0.818130 -1.291623 -0.018423 11 6 0 -2.036301 -0.667210 -0.676186 12 6 0 -2.035943 0.669308 -0.675181 13 6 0 -0.817433 1.292076 -0.016489 14 6 0 -0.740279 0.775758 1.444203 15 6 0 -0.740720 -0.777536 1.443043 16 1 0 -0.843754 -2.384546 -0.045547 17 1 0 -2.827205 -1.285261 -1.092973 18 1 0 -2.826515 1.288409 -1.091039 19 1 0 -0.842465 2.385052 -0.041970 20 1 0 0.160154 1.178134 1.920743 21 1 0 -1.595315 -1.172547 2.001919 22 1 0 0.159466 -1.181136 1.919014 23 1 0 -1.594624 1.170423 2.003704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548712 0.000000 3 H 1.093677 2.208519 0.000000 4 H 2.208517 1.093677 2.377086 0.000000 5 O 1.437284 2.373786 2.040088 3.104858 0.000000 6 O 2.373784 1.437283 3.104828 2.040087 2.304541 7 C 2.330989 2.330987 3.098090 3.098108 1.421067 8 H 3.148047 3.148053 3.672051 3.672087 2.051677 9 H 2.956203 2.956191 3.887720 3.887722 2.071071 10 C 1.549906 2.530538 2.176693 3.298421 2.499277 11 C 2.461376 2.851001 2.752448 3.279136 3.769584 12 C 2.851012 2.461370 3.279185 2.752413 4.158101 13 C 2.530537 1.549907 3.298445 2.176689 3.492928 14 C 2.959137 2.520109 3.970365 3.474405 3.496126 15 C 2.520110 2.959160 3.474408 3.970370 2.939972 16 H 2.179717 3.483950 2.475530 4.179224 2.804307 17 H 3.300750 3.857557 3.325034 4.144072 4.588618 18 H 3.857571 3.300742 4.144129 3.324996 5.194853 19 H 3.483950 2.179718 4.179252 2.475541 4.342318 20 H 3.353655 2.755597 4.421978 3.734421 3.492207 21 H 3.469389 3.957938 4.308198 4.912220 3.936999 22 H 2.755624 3.353720 3.734435 4.422035 2.599793 23 H 3.957935 3.469393 4.912245 4.308200 4.571562 6 7 8 9 10 6 O 0.000000 7 C 1.421067 0.000000 8 H 2.051676 1.093807 0.000000 9 H 2.071076 1.097383 1.807798 0.000000 10 C 3.492959 3.391022 4.363411 3.583642 0.000000 11 C 4.158110 4.502188 5.476541 4.773604 1.518712 12 C 3.769588 4.502181 5.476539 4.773587 2.399927 13 C 2.499288 3.390998 4.363400 3.583597 2.583700 14 C 2.940005 3.317502 4.386227 3.028984 2.533654 15 C 3.496202 3.317538 4.386256 3.029039 1.551180 16 H 4.342350 3.961830 4.824354 4.134200 1.093560 17 H 5.194857 5.475912 6.413366 5.765548 2.278394 18 H 4.588613 5.475900 6.413362 5.765521 3.441029 19 H 2.804304 3.961791 4.824333 4.134124 3.676831 20 H 2.599799 2.898685 3.875152 2.392868 3.288937 21 H 4.571632 4.384559 5.439309 3.998417 2.167943 22 H 3.492340 2.898779 3.875232 2.392994 2.172917 23 H 3.937017 4.384510 5.439264 3.998338 3.279270 11 12 13 14 15 11 C 0.000000 12 C 1.336519 0.000000 13 C 2.399926 1.518711 0.000000 14 C 2.873653 2.486336 1.551180 0.000000 15 C 2.486329 2.873645 2.533656 1.553295 0.000000 16 H 2.183831 3.338230 3.676831 3.495366 2.192942 17 H 1.086843 2.149648 3.441028 3.878186 3.323038 18 H 2.149648 1.086843 2.278395 3.323048 3.878175 19 H 3.338230 2.183832 1.093560 2.192939 3.495366 20 H 3.869594 3.438106 2.172908 1.095343 2.205543 21 H 2.760812 3.279245 3.279243 2.199551 1.094855 22 H 3.438107 3.869601 3.288964 2.205543 1.095344 23 H 3.279297 2.760852 2.167949 1.094855 2.199554 16 17 18 19 20 16 H 0.000000 17 H 2.497920 0.000000 18 H 4.302905 2.573671 0.000000 19 H 4.769600 4.302906 2.497925 0.000000 20 H 4.191279 4.906640 4.243017 2.512795 0.000000 21 H 2.495175 3.332959 4.139873 4.171423 2.934955 22 H 2.512797 4.243008 4.906644 4.191303 2.359271 23 H 4.171455 4.139934 3.333003 2.495164 1.756755 21 22 23 21 H 0.000000 22 H 1.756759 0.000000 23 H 2.342971 2.934934 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 0.424099 -0.774335 -0.824204 2 6 0 0.424107 0.774377 -0.824164 3 1 0 0.406787 -1.188497 -1.836281 4 1 0 0.406762 1.188589 -1.836220 5 8 0 1.684717 -1.152272 -0.246457 6 8 0 1.684751 1.152269 -0.246446 7 6 0 2.317667 -0.000013 0.293086 8 1 0 3.366667 -0.000025 -0.016774 9 1 0 2.227240 -0.000022 1.386737 10 6 0 -0.801117 -1.291846 -0.028444 11 6 0 -2.029948 -0.668215 -0.666837 12 6 0 -2.029935 0.668303 -0.666781 13 6 0 -0.801087 1.291855 -0.028345 14 6 0 -0.700153 0.776594 1.431270 15 6 0 -0.700194 -0.776701 1.431214 16 1 0 -0.826882 -2.384794 -0.054376 17 1 0 -2.827329 -1.286767 -1.070326 18 1 0 -2.827304 1.286904 -1.070221 19 1 0 -0.826825 2.384806 -0.054189 20 1 0 0.207769 1.179542 1.892884 21 1 0 -1.545520 -1.171535 2.004133 22 1 0 0.207691 -1.179729 1.892833 23 1 0 -1.545433 1.171436 2.004252 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0155486 1.1749354 1.0751447 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 675.8781170489 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= 7.23D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000823 -0.000004 Ang= 0.09 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=164758057. 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) = -500.584479340 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0093 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 0.004544756 -0.002888004 0.001781840 2 6 0.004546209 0.002882494 0.001786044 3 1 -0.000531787 0.000408662 -0.000584905 4 1 -0.000531477 -0.000407225 -0.000585566 5 8 -0.002116968 0.004986981 -0.000168323 6 8 -0.002120341 -0.004985837 -0.000174612 7 6 -0.008713629 0.000007674 -0.007585983 8 1 0.002119493 -0.000001841 0.001952420 9 1 0.001903791 -0.000001978 0.002400138 10 6 -0.000886357 -0.000323219 -0.001144459 11 6 0.002327382 -0.003945097 0.000585444 12 6 0.002329333 0.003942873 0.000591435 13 6 -0.000885701 0.000325596 -0.001144087 14 6 -0.000524603 0.000845667 0.001523350 15 6 -0.000525443 -0.000847403 0.001521836 16 1 0.000144549 -0.000332133 0.000198102 17 1 -0.000598331 0.000880176 -0.000143525 18 1 -0.000598736 -0.000879564 -0.000144794 19 1 0.000144690 0.000331807 0.000198136 20 1 0.000089686 -0.000408643 -0.000554844 21 1 -0.000102784 0.000534712 0.000124241 22 1 0.000089749 0.000409473 -0.000554851 23 1 -0.000103481 -0.000535172 0.000122964 ------------------------------------------------------------------- Cartesian Forces: Max 0.008713629 RMS 0.002199315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005171050 RMS 0.000933299 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= -4.30D-03 DEPred=-4.17D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-01 DXNew= 5.0454D-01 8.5809D-01 Trust test= 1.03D+00 RLast= 2.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00615 0.01137 0.01237 0.01606 Eigenvalues --- 0.01844 0.01947 0.02867 0.03133 0.03600 Eigenvalues --- 0.04167 0.04407 0.04474 0.04916 0.04947 Eigenvalues --- 0.05165 0.05189 0.05475 0.06577 0.06940 Eigenvalues --- 0.07475 0.07645 0.07766 0.07811 0.08227 Eigenvalues --- 0.08403 0.08804 0.09128 0.10021 0.10281 Eigenvalues --- 0.11772 0.12075 0.12173 0.15547 0.15994 Eigenvalues --- 0.16304 0.19037 0.20823 0.23764 0.24185 Eigenvalues --- 0.25281 0.25780 0.27159 0.27773 0.27797 Eigenvalues --- 0.29958 0.32070 0.32907 0.32918 0.32929 Eigenvalues --- 0.33102 0.33145 0.33259 0.33299 0.33722 Eigenvalues --- 0.34337 0.35055 0.36215 0.36224 0.36272 Eigenvalues --- 0.39446 0.39506 0.51683 RFO step: Lambda=-5.80522931D-04 EMin= 3.65387322D-03 Quartic linear search produced a step of 0.11115. Iteration 1 RMS(Cart)= 0.00847236 RMS(Int)= 0.00009933 Iteration 2 RMS(Cart)= 0.00008464 RMS(Int)= 0.00004141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92664 0.00080 -0.00173 0.00682 0.00508 2.93172 R2 2.06675 0.00039 -0.00278 0.00227 -0.00051 2.06624 R3 2.71607 -0.00517 -0.00132 -0.01377 -0.01511 2.70097 R4 2.92890 0.00006 -0.00081 0.00069 -0.00011 2.92878 R5 2.06675 0.00039 -0.00278 0.00227 -0.00051 2.06624 R6 2.71607 -0.00517 -0.00132 -0.01377 -0.01511 2.70096 R7 2.92890 0.00006 -0.00081 0.00069 -0.00011 2.92879 R8 2.68543 -0.00403 -0.00363 -0.01137 -0.01495 2.67047 R9 2.68543 -0.00403 -0.00363 -0.01137 -0.01496 2.67047 R10 2.06700 0.00152 -0.00126 0.00544 0.00418 2.07117 R11 2.07375 0.00220 -0.00035 0.00735 0.00700 2.08075 R12 2.86995 -0.00176 0.00020 -0.00631 -0.00611 2.86384 R13 2.93131 0.00123 0.00011 0.00467 0.00477 2.93607 R14 2.06653 0.00032 -0.00285 0.00208 -0.00077 2.06576 R15 2.52565 0.00264 -0.00116 0.00571 0.00455 2.53021 R16 2.05384 -0.00001 0.00182 -0.00066 0.00116 2.05500 R17 2.86995 -0.00176 0.00020 -0.00631 -0.00611 2.86384 R18 2.05384 -0.00001 0.00182 -0.00066 0.00116 2.05500 R19 2.93130 0.00123 0.00011 0.00467 0.00477 2.93607 R20 2.06653 0.00032 -0.00285 0.00208 -0.00077 2.06576 R21 2.93530 0.00060 0.00195 0.00094 0.00284 2.93814 R22 2.06990 -0.00032 -0.00201 -0.00037 -0.00238 2.06752 R23 2.06898 -0.00005 -0.00181 0.00046 -0.00135 2.06763 R24 2.06898 -0.00005 -0.00181 0.00046 -0.00135 2.06762 R25 2.06990 -0.00032 -0.00201 -0.00037 -0.00238 2.06752 A1 1.95920 -0.00015 -0.00355 -0.00281 -0.00646 1.95274 A2 1.83686 -0.00054 -0.00016 -0.00243 -0.00263 1.83423 A3 1.91122 0.00021 -0.00039 0.00164 0.00123 1.91246 A4 1.86115 0.00054 0.00500 0.00563 0.01072 1.87186 A5 1.91363 0.00000 -0.00411 0.00245 -0.00185 1.91179 A6 1.98140 -0.00008 0.00370 -0.00479 -0.00108 1.98032 A7 1.95920 -0.00015 -0.00355 -0.00281 -0.00646 1.95274 A8 1.83686 -0.00054 -0.00016 -0.00243 -0.00263 1.83423 A9 1.91122 0.00021 -0.00039 0.00165 0.00124 1.91246 A10 1.86115 0.00054 0.00500 0.00563 0.01071 1.87186 A11 1.91363 0.00000 -0.00412 0.00245 -0.00185 1.91178 A12 1.98141 -0.00008 0.00370 -0.00479 -0.00108 1.98033 A13 1.90717 -0.00007 -0.00076 -0.00195 -0.00271 1.90446 A14 1.90716 -0.00007 -0.00076 -0.00195 -0.00271 1.90446 A15 1.89120 0.00115 0.00165 0.00336 0.00492 1.89612 A16 1.89610 0.00024 0.00246 0.00412 0.00645 1.90255 A17 1.91949 0.00035 0.00114 0.00539 0.00648 1.92598 A18 1.89609 0.00024 0.00246 0.00412 0.00645 1.90254 A19 1.91950 0.00035 0.00114 0.00539 0.00648 1.92598 A20 1.94051 -0.00225 -0.00840 -0.02182 -0.03019 1.91032 A21 1.86157 -0.00063 0.00187 -0.00694 -0.00508 1.85649 A22 1.89738 0.00022 -0.00094 0.00172 0.00078 1.89816 A23 1.91788 0.00019 -0.00116 0.00238 0.00123 1.91911 A24 1.88791 -0.00007 0.00136 -0.00189 -0.00052 1.88738 A25 1.96207 0.00033 -0.00140 0.00446 0.00307 1.96514 A26 1.93452 -0.00006 0.00035 -0.00006 0.00027 1.93479 A27 1.99391 0.00016 -0.00066 0.00302 0.00235 1.99627 A28 2.11295 0.00101 0.00366 0.00475 0.00840 2.12136 A29 2.17627 -0.00117 -0.00300 -0.00784 -0.01084 2.16543 A30 1.99391 0.00016 -0.00066 0.00302 0.00236 1.99627 A31 2.17627 -0.00117 -0.00300 -0.00784 -0.01084 2.16543 A32 2.11295 0.00101 0.00366 0.00475 0.00840 2.12136 A33 1.86156 -0.00063 0.00187 -0.00694 -0.00507 1.85649 A34 1.89738 0.00022 -0.00094 0.00172 0.00078 1.89816 A35 1.91788 0.00019 -0.00116 0.00238 0.00122 1.91911 A36 1.88792 -0.00007 0.00136 -0.00190 -0.00053 1.88739 A37 1.96208 0.00033 -0.00140 0.00446 0.00307 1.96514 A38 1.93452 -0.00006 0.00035 -0.00006 0.00027 1.93479 A39 1.90937 0.00011 -0.00117 0.00223 0.00105 1.91042 A40 1.90529 -0.00024 -0.00008 -0.00404 -0.00411 1.90118 A41 1.89908 0.00036 -0.00145 0.00582 0.00437 1.90345 A42 1.94756 -0.00016 0.00138 -0.00464 -0.00328 1.94428 A43 1.93974 -0.00030 0.00111 -0.00344 -0.00235 1.93740 A44 1.86160 0.00026 0.00020 0.00429 0.00447 1.86607 A45 1.90936 0.00011 -0.00117 0.00223 0.00105 1.91042 A46 1.89907 0.00036 -0.00146 0.00583 0.00438 1.90345 A47 1.90530 -0.00024 -0.00007 -0.00405 -0.00412 1.90119 A48 1.93974 -0.00030 0.00111 -0.00344 -0.00234 1.93740 A49 1.94756 -0.00016 0.00138 -0.00464 -0.00328 1.94428 A50 1.86161 0.00026 0.00020 0.00429 0.00447 1.86608 D1 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D2 -2.01760 -0.00025 -0.00413 -0.00389 -0.00800 -2.02561 D3 2.12974 0.00005 -0.00823 0.00236 -0.00583 2.12391 D4 2.01768 0.00025 0.00413 0.00386 0.00797 2.02565 D5 0.00004 0.00000 0.00000 -0.00001 -0.00002 0.00002 D6 -2.13580 0.00030 -0.00410 0.00624 0.00216 -2.13364 D7 -2.12968 -0.00005 0.00822 -0.00239 0.00579 -2.12389 D8 2.13586 -0.00030 0.00410 -0.00627 -0.00219 2.13368 D9 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 D10 0.16985 0.00004 0.00023 0.00960 0.00981 0.17966 D11 2.25400 -0.00014 -0.00153 0.00787 0.00621 2.26021 D12 -1.92003 0.00019 -0.00122 0.01188 0.01063 -1.90940 D13 0.97556 0.00008 -0.00014 -0.00029 -0.00040 0.97516 D14 -1.05643 0.00038 -0.00224 0.00471 0.00249 -1.05394 D15 3.10682 0.00021 -0.00134 0.00222 0.00090 3.10772 D16 -1.18123 0.00013 0.00761 0.00052 0.00807 -1.17315 D17 3.06997 0.00043 0.00551 0.00552 0.01096 3.08093 D18 0.95003 0.00025 0.00641 0.00304 0.00938 0.95941 D19 3.02260 -0.00050 0.00167 -0.00522 -0.00355 3.01904 D20 0.99061 -0.00020 -0.00043 -0.00022 -0.00066 0.98995 D21 -1.12933 -0.00038 0.00046 -0.00270 -0.00225 -1.13158 D22 -0.16991 -0.00004 -0.00023 -0.00958 -0.00978 -0.17970 D23 -2.25406 0.00014 0.00153 -0.00785 -0.00619 -2.26025 D24 1.91997 -0.00019 0.00122 -0.01185 -0.01060 1.90937 D25 -0.97560 -0.00008 0.00014 0.00031 0.00043 -0.97517 D26 1.05640 -0.00038 0.00224 -0.00470 -0.00247 1.05393 D27 -3.10685 -0.00021 0.00135 -0.00220 -0.00088 -3.10773 D28 1.18118 -0.00013 -0.00761 -0.00049 -0.00805 1.17314 D29 -3.07001 -0.00043 -0.00551 -0.00550 -0.01094 -3.08095 D30 -0.95007 -0.00025 -0.00640 -0.00301 -0.00935 -0.95942 D31 -3.02264 0.00050 -0.00167 0.00524 0.00357 -3.01907 D32 -0.99064 0.00020 0.00044 0.00023 0.00068 -0.98997 D33 1.12929 0.00038 -0.00046 0.00272 0.00227 1.13156 D34 -0.28244 -0.00035 -0.00072 -0.01710 -0.01788 -0.30032 D35 -2.33946 -0.00141 -0.00577 -0.02616 -0.03202 -2.37148 D36 1.81623 0.00099 0.00229 -0.00525 -0.00292 1.81331 D37 0.28246 0.00035 0.00072 0.01709 0.01787 0.30034 D38 2.33948 0.00141 0.00577 0.02616 0.03201 2.37150 D39 -1.81620 -0.00099 -0.00229 0.00524 0.00291 -1.81329 D40 -1.02747 -0.00009 0.00042 -0.00095 -0.00057 -1.02804 D41 2.12441 0.00008 -0.00007 0.00595 0.00587 2.13028 D42 1.01082 -0.00019 0.00094 -0.00349 -0.00254 1.00828 D43 -2.12048 -0.00003 0.00045 0.00341 0.00389 -2.11659 D44 -3.13061 -0.00010 0.00143 -0.00197 -0.00056 -3.13117 D45 0.02127 0.00007 0.00095 0.00493 0.00588 0.02715 D46 1.05524 -0.00045 0.00176 -0.00433 -0.00258 1.05266 D47 -3.10581 -0.00053 0.00147 -0.00354 -0.00207 -3.10787 D48 -1.08046 -0.00016 0.00085 0.00257 0.00342 -1.07704 D49 -0.95977 0.00022 -0.00067 0.00396 0.00327 -0.95649 D50 1.16238 0.00014 -0.00096 0.00474 0.00379 1.16616 D51 -3.09546 0.00051 -0.00158 0.01085 0.00927 -3.08619 D52 -3.11822 -0.00012 -0.00006 -0.00030 -0.00039 -3.11860 D53 -0.99607 -0.00019 -0.00035 0.00048 0.00013 -0.99595 D54 1.02928 0.00018 -0.00097 0.00659 0.00561 1.03488 D55 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D56 -3.13087 0.00016 -0.00057 0.00710 0.00649 -3.12438 D57 3.13088 -0.00016 0.00057 -0.00710 -0.00650 3.12438 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02747 0.00009 -0.00042 0.00095 0.00057 1.02805 D60 -1.01082 0.00019 -0.00094 0.00349 0.00255 -1.00828 D61 3.13061 0.00010 -0.00143 0.00197 0.00056 3.13117 D62 -2.12440 -0.00008 0.00006 -0.00595 -0.00587 -2.13027 D63 2.12049 0.00003 -0.00045 -0.00341 -0.00390 2.11659 D64 -0.02127 -0.00007 -0.00095 -0.00493 -0.00588 -0.02715 D65 -1.05527 0.00045 -0.00176 0.00434 0.00260 -1.05267 D66 1.08042 0.00016 -0.00085 -0.00255 -0.00339 1.07703 D67 3.10576 0.00053 -0.00147 0.00357 0.00209 3.10786 D68 0.95973 -0.00022 0.00067 -0.00394 -0.00325 0.95648 D69 3.09542 -0.00051 0.00158 -0.01083 -0.00924 3.08618 D70 -1.16243 -0.00014 0.00096 -0.00471 -0.00376 -1.16618 D71 3.11819 0.00012 0.00007 0.00032 0.00041 3.11860 D72 -1.02931 -0.00018 0.00098 -0.00657 -0.00558 -1.03489 D73 0.99603 0.00019 0.00036 -0.00045 -0.00010 0.99593 D74 0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 D75 -2.09740 -0.00032 0.00187 -0.00654 -0.00467 -2.10207 D76 2.11024 -0.00034 0.00002 -0.00660 -0.00659 2.10365 D77 -2.11018 0.00034 -0.00002 0.00656 0.00655 -2.10363 D78 2.07558 0.00002 0.00185 0.00003 0.00190 2.07748 D79 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 D80 2.09747 0.00032 -0.00187 0.00651 0.00463 2.10210 D81 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D82 -2.07550 -0.00002 -0.00185 -0.00008 -0.00194 -2.07744 Item Value Threshold Converged? Maximum Force 0.005171 0.000450 NO RMS Force 0.000933 0.000300 NO Maximum Displacement 0.059063 0.001800 NO RMS Displacement 0.008496 0.001200 NO Predicted change in Energy=-3.392523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421014 -0.775224 -0.797581 2 6 0 0.421426 0.776178 -0.796429 3 1 0 0.411295 -1.182005 -1.812457 4 1 0 0.411906 1.184470 -1.810700 5 8 0 1.666285 -1.148180 -0.203383 6 8 0 1.666909 1.147588 -0.201708 7 6 0 2.275791 -0.000867 0.352653 8 1 0 3.340584 -0.000963 0.092900 9 1 0 2.165594 -0.001639 1.448210 10 6 0 -0.814337 -1.294752 -0.019106 11 6 0 -2.027760 -0.668418 -0.676363 12 6 0 -2.027401 0.670510 -0.675363 13 6 0 -0.813641 1.295208 -0.017171 14 6 0 -0.735796 0.776512 1.445322 15 6 0 -0.736221 -0.778283 1.444162 16 1 0 -0.839508 -2.387299 -0.045369 17 1 0 -2.827162 -1.277092 -1.092344 18 1 0 -2.826475 1.280234 -1.090434 19 1 0 -0.838223 2.387806 -0.041802 20 1 0 0.168058 1.175100 1.915641 21 1 0 -1.588176 -1.170657 2.007508 22 1 0 0.167408 -1.178065 1.913898 23 1 0 -1.587526 1.168512 2.009268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551402 0.000000 3 H 1.093407 2.206103 0.000000 4 H 2.206104 1.093407 2.366475 0.000000 5 O 1.429290 2.367389 2.040897 3.098095 0.000000 6 O 2.367388 1.429289 3.098077 2.040894 2.295769 7 C 2.315786 2.315784 3.091785 3.091793 1.413153 8 H 3.149020 3.149022 3.688628 3.688645 2.051138 9 H 2.947129 2.947122 3.886229 3.886228 2.071625 10 C 1.549846 2.533790 2.175085 3.295455 2.491772 11 C 2.454097 2.846013 2.739246 3.266786 3.754977 12 C 2.846018 2.454094 3.266807 2.739227 4.144118 13 C 2.533791 1.549848 3.295467 2.175081 3.486382 14 C 2.962550 2.522819 3.970482 3.476396 3.491800 15 C 2.522818 2.962557 3.476399 3.970481 2.936540 16 H 2.180257 3.487353 2.477870 4.176118 2.799889 17 H 3.299909 3.854453 3.318916 4.131209 4.582350 18 H 3.854458 3.299905 4.131233 3.318895 5.183526 19 H 3.487354 2.180258 4.176130 2.477870 4.336112 20 H 3.351018 2.752937 4.417445 3.734323 3.483186 21 H 3.473000 3.961152 4.311628 4.911788 3.934471 22 H 2.752946 3.351040 3.734329 4.417464 2.594303 23 H 3.961154 3.473004 4.911802 4.311629 4.566199 6 7 8 9 10 6 O 0.000000 7 C 1.413153 0.000000 8 H 2.051134 1.096018 0.000000 9 H 2.071627 1.101086 1.793730 0.000000 10 C 3.486395 3.370643 4.353137 3.564428 0.000000 11 C 4.144124 4.474936 5.464100 4.747908 1.515480 12 C 3.754981 4.474933 5.464098 4.747900 2.400928 13 C 2.491782 3.370633 4.353133 3.564407 2.589961 14 C 2.936563 3.296650 4.364675 3.003929 2.537884 15 C 3.491834 3.296663 4.364685 3.003951 1.553704 16 H 4.336126 3.944435 4.815276 4.117377 1.093152 17 H 5.183530 5.454988 6.408931 5.745329 2.281144 18 H 4.582350 5.454983 6.408928 5.745317 3.439040 19 H 2.799893 3.944418 4.815267 4.117342 3.682706 20 H 2.594317 2.875477 3.843232 2.365028 3.287631 21 H 4.566232 4.363163 5.415402 3.971172 2.172876 22 H 3.483240 2.875511 3.843261 2.365078 2.171161 23 H 3.934489 4.363145 5.415386 3.971139 3.283260 11 12 13 14 15 11 C 0.000000 12 C 1.338929 0.000000 13 C 2.400927 1.515479 0.000000 14 C 2.873768 2.485314 1.553703 0.000000 15 C 2.485311 2.873766 2.537884 1.554795 0.000000 16 H 2.182807 3.340386 3.682706 3.498945 2.195064 17 H 1.087459 2.146310 3.439039 3.876964 3.324862 18 H 2.146310 1.087459 2.281144 3.324866 3.876962 19 H 3.340385 2.182808 1.093152 2.195063 3.498945 20 H 3.865057 3.433358 2.171157 1.094086 2.203569 21 H 2.765618 3.283384 3.283248 2.198652 1.094140 22 H 3.433359 3.865060 3.287638 2.203568 1.094085 23 H 3.283403 2.765636 2.172880 1.094140 2.198653 16 17 18 19 20 16 H 0.000000 17 H 2.505890 0.000000 18 H 4.300116 2.557327 0.000000 19 H 4.775107 4.300116 2.505891 0.000000 20 H 4.189443 4.902301 4.244381 2.512935 0.000000 21 H 2.501005 3.339984 4.139746 4.174298 2.931786 22 H 2.512937 4.244378 4.902304 4.189451 2.353166 23 H 4.174309 4.139768 3.340005 2.501005 1.758090 21 22 23 21 H 0.000000 22 H 1.758093 0.000000 23 H 2.339169 2.931776 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 0.425723 -0.775690 -0.825732 2 6 0 0.425726 0.775711 -0.825711 3 1 0 0.400637 -1.183213 -1.840047 4 1 0 0.400623 1.183263 -1.840013 5 8 0 1.680017 -1.147885 -0.250330 6 8 0 1.680034 1.147884 -0.250327 7 6 0 2.297618 -0.000006 0.295513 8 1 0 3.358325 -0.000010 0.019547 9 1 0 2.204146 -0.000009 1.392624 10 6 0 -0.797465 -1.294979 -0.028127 11 6 0 -2.020946 -0.669444 -0.667252 12 6 0 -2.020940 0.669484 -0.667226 13 6 0 -0.797453 1.294983 -0.028079 14 6 0 -0.697165 0.777372 1.433432 15 6 0 -0.697179 -0.777423 1.433404 16 1 0 -0.822732 -2.387551 -0.053213 17 1 0 -2.826432 -1.278632 -1.070548 18 1 0 -2.826420 1.278695 -1.070501 19 1 0 -0.822709 2.387556 -0.053123 20 1 0 0.213648 1.176541 1.889620 21 1 0 -1.540333 -1.169612 2.009965 22 1 0 0.213620 -1.176625 1.889590 23 1 0 -1.540301 1.169557 2.010021 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132292 1.1819484 1.0820357 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 676.9943810541 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= 7.19D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000094 -0.000003 Ang= 0.01 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=164758057. 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) = -500.584837474 A.U. after 10 cycles NFock= 10 Conv=0.33D-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 0.000692623 -0.001370435 0.001091333 2 6 0.000693201 0.001368541 0.001092520 3 1 0.000070297 -0.000304074 -0.000585555 4 1 0.000070579 0.000304764 -0.000585308 5 8 -0.000360525 0.001331586 -0.000863541 6 8 -0.000361911 -0.001329921 -0.000864550 7 6 0.000147901 0.000000236 -0.000306907 8 1 0.000796847 -0.000000454 0.000051198 9 1 -0.000104079 -0.000000499 0.000830606 10 6 -0.001078169 0.000631585 -0.000472461 11 6 -0.000026099 -0.000980230 0.000208216 12 6 -0.000025741 0.000979759 0.000210009 13 6 -0.001077912 -0.000630188 -0.000473515 14 6 -0.000125955 -0.000268812 -0.000149571 15 6 -0.000126315 0.000269401 -0.000149466 16 1 0.000153422 -0.000577752 0.000173222 17 1 0.000170238 0.000434661 0.000044237 18 1 0.000170001 -0.000434779 0.000043664 19 1 0.000153728 0.000577427 0.000173983 20 1 0.000383281 0.000102805 0.000226020 21 1 -0.000299225 -0.000007289 0.000040290 22 1 0.000383282 -0.000103629 0.000225682 23 1 -0.000299468 0.000007300 0.000039894 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370435 RMS 0.000569003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000836106 RMS 0.000268566 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= -3.58D-04 DEPred=-3.39D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.92D-02 DXNew= 8.4853D-01 2.6773D-01 Trust test= 1.06D+00 RLast= 8.92D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01129 0.01212 0.01609 Eigenvalues --- 0.01831 0.01958 0.02797 0.03133 0.03614 Eigenvalues --- 0.04184 0.04407 0.04465 0.04929 0.04978 Eigenvalues --- 0.05198 0.05201 0.05528 0.06555 0.06886 Eigenvalues --- 0.07453 0.07645 0.07758 0.07801 0.08228 Eigenvalues --- 0.08401 0.08830 0.08857 0.10206 0.10300 Eigenvalues --- 0.11851 0.12038 0.12250 0.14973 0.15984 Eigenvalues --- 0.16299 0.19037 0.20631 0.23734 0.24184 Eigenvalues --- 0.25608 0.25789 0.27218 0.27773 0.27807 Eigenvalues --- 0.30088 0.32723 0.32907 0.32929 0.32948 Eigenvalues --- 0.33101 0.33145 0.33268 0.33299 0.33716 Eigenvalues --- 0.34327 0.35830 0.36181 0.36215 0.36855 Eigenvalues --- 0.38287 0.39420 0.51273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.44331622D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06806 -0.06806 Iteration 1 RMS(Cart)= 0.00272865 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93172 0.00082 0.00035 0.00328 0.00362 2.93535 R2 2.06624 0.00066 -0.00003 0.00182 0.00178 2.06802 R3 2.70097 -0.00039 -0.00103 -0.00127 -0.00230 2.69867 R4 2.92878 0.00067 -0.00001 0.00251 0.00250 2.93128 R5 2.06624 0.00066 -0.00003 0.00182 0.00178 2.06802 R6 2.70096 -0.00039 -0.00103 -0.00127 -0.00230 2.69866 R7 2.92879 0.00067 -0.00001 0.00251 0.00250 2.93129 R8 2.67047 -0.00015 -0.00102 -0.00099 -0.00201 2.66847 R9 2.67047 -0.00015 -0.00102 -0.00099 -0.00201 2.66847 R10 2.07117 0.00076 0.00028 0.00229 0.00258 2.07375 R11 2.08075 0.00084 0.00048 0.00263 0.00311 2.08386 R12 2.86384 -0.00025 -0.00042 -0.00082 -0.00124 2.86260 R13 2.93607 0.00014 0.00032 0.00049 0.00082 2.93689 R14 2.06576 0.00057 -0.00005 0.00153 0.00148 2.06724 R15 2.53021 0.00048 0.00031 0.00090 0.00121 2.53142 R16 2.05500 -0.00039 0.00008 -0.00093 -0.00085 2.05415 R17 2.86384 -0.00025 -0.00042 -0.00082 -0.00124 2.86260 R18 2.05500 -0.00039 0.00008 -0.00093 -0.00085 2.05415 R19 2.93607 0.00014 0.00032 0.00049 0.00082 2.93689 R20 2.06576 0.00057 -0.00005 0.00153 0.00148 2.06724 R21 2.93814 -0.00007 0.00019 -0.00028 -0.00008 2.93805 R22 2.06752 0.00045 -0.00016 0.00122 0.00105 2.06858 R23 2.06763 0.00026 -0.00009 0.00062 0.00052 2.06815 R24 2.06762 0.00026 -0.00009 0.00062 0.00052 2.06815 R25 2.06752 0.00045 -0.00016 0.00122 0.00105 2.06858 A1 1.95274 0.00016 -0.00044 -0.00068 -0.00112 1.95162 A2 1.83423 -0.00041 -0.00018 -0.00208 -0.00227 1.83196 A3 1.91246 -0.00013 0.00008 -0.00061 -0.00052 1.91193 A4 1.87186 -0.00015 0.00073 -0.00119 -0.00046 1.87140 A5 1.91179 -0.00013 -0.00013 -0.00108 -0.00121 1.91058 A6 1.98032 0.00067 -0.00007 0.00566 0.00559 1.98591 A7 1.95274 0.00016 -0.00044 -0.00067 -0.00112 1.95162 A8 1.83423 -0.00041 -0.00018 -0.00208 -0.00227 1.83196 A9 1.91246 -0.00013 0.00008 -0.00061 -0.00052 1.91193 A10 1.87186 -0.00015 0.00073 -0.00118 -0.00046 1.87140 A11 1.91178 -0.00013 -0.00013 -0.00108 -0.00121 1.91057 A12 1.98033 0.00067 -0.00007 0.00566 0.00559 1.98591 A13 1.90446 0.00082 -0.00018 0.00314 0.00295 1.90741 A14 1.90446 0.00082 -0.00018 0.00314 0.00295 1.90741 A15 1.89612 -0.00082 0.00033 -0.00426 -0.00394 1.89218 A16 1.90255 0.00030 0.00044 0.00225 0.00269 1.90523 A17 1.92598 0.00017 0.00044 0.00062 0.00106 1.92704 A18 1.90254 0.00030 0.00044 0.00225 0.00269 1.90523 A19 1.92598 0.00017 0.00044 0.00062 0.00106 1.92704 A20 1.91032 -0.00012 -0.00205 -0.00143 -0.00349 1.90683 A21 1.85649 0.00006 -0.00035 0.00062 0.00028 1.85677 A22 1.89816 0.00015 0.00005 0.00073 0.00079 1.89895 A23 1.91911 -0.00009 0.00008 -0.00048 -0.00039 1.91872 A24 1.88738 -0.00021 -0.00004 -0.00126 -0.00129 1.88609 A25 1.96514 0.00014 0.00021 0.00195 0.00215 1.96730 A26 1.93479 -0.00004 0.00002 -0.00151 -0.00149 1.93331 A27 1.99627 0.00005 0.00016 0.00027 0.00043 1.99670 A28 2.12136 0.00025 0.00057 0.00209 0.00266 2.12402 A29 2.16543 -0.00030 -0.00074 -0.00233 -0.00307 2.16236 A30 1.99627 0.00005 0.00016 0.00027 0.00043 1.99670 A31 2.16543 -0.00030 -0.00074 -0.00233 -0.00307 2.16236 A32 2.12136 0.00025 0.00057 0.00209 0.00266 2.12402 A33 1.85649 0.00006 -0.00035 0.00062 0.00028 1.85677 A34 1.89816 0.00015 0.00005 0.00073 0.00079 1.89895 A35 1.91911 -0.00009 0.00008 -0.00048 -0.00039 1.91872 A36 1.88739 -0.00021 -0.00004 -0.00126 -0.00129 1.88609 A37 1.96514 0.00014 0.00021 0.00195 0.00215 1.96730 A38 1.93479 -0.00004 0.00002 -0.00150 -0.00149 1.93331 A39 1.91042 0.00009 0.00007 0.00028 0.00035 1.91077 A40 1.90118 0.00004 -0.00028 0.00111 0.00083 1.90201 A41 1.90345 -0.00008 0.00030 -0.00127 -0.00098 1.90248 A42 1.94428 -0.00008 -0.00022 0.00019 -0.00004 1.94424 A43 1.93740 -0.00004 -0.00016 -0.00119 -0.00135 1.93605 A44 1.86607 0.00006 0.00030 0.00089 0.00120 1.86727 A45 1.91042 0.00009 0.00007 0.00028 0.00035 1.91077 A46 1.90345 -0.00008 0.00030 -0.00127 -0.00097 1.90248 A47 1.90119 0.00004 -0.00028 0.00110 0.00082 1.90201 A48 1.93740 -0.00004 -0.00016 -0.00118 -0.00134 1.93605 A49 1.94428 -0.00008 -0.00022 0.00019 -0.00004 1.94424 A50 1.86608 0.00006 0.00030 0.00089 0.00120 1.86728 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -2.02561 0.00033 -0.00054 0.00294 0.00239 -2.02321 D3 2.12391 -0.00015 -0.00040 -0.00224 -0.00264 2.12127 D4 2.02565 -0.00033 0.00054 -0.00296 -0.00242 2.02323 D5 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 -2.13364 -0.00048 0.00015 -0.00519 -0.00505 -2.13869 D7 -2.12389 0.00015 0.00039 0.00223 0.00262 -2.12126 D8 2.13368 0.00048 -0.00015 0.00518 0.00503 2.13870 D9 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D10 0.17966 0.00007 0.00067 0.00403 0.00470 0.18436 D11 2.26021 -0.00002 0.00042 0.00162 0.00204 2.26225 D12 -1.90940 0.00013 0.00072 0.00297 0.00370 -1.90570 D13 0.97516 -0.00002 -0.00003 -0.00035 -0.00038 0.97478 D14 -1.05394 0.00012 0.00017 0.00043 0.00060 -1.05335 D15 3.10772 0.00014 0.00006 0.00211 0.00217 3.10989 D16 -1.17315 -0.00005 0.00055 0.00160 0.00215 -1.17101 D17 3.08093 0.00009 0.00075 0.00237 0.00312 3.08405 D18 0.95941 0.00011 0.00064 0.00406 0.00470 0.96411 D19 3.01904 -0.00021 -0.00024 0.00015 -0.00010 3.01895 D20 0.98995 -0.00007 -0.00004 0.00092 0.00088 0.99082 D21 -1.13158 -0.00005 -0.00015 0.00261 0.00245 -1.12913 D22 -0.17970 -0.00007 -0.00067 -0.00401 -0.00468 -0.18437 D23 -2.26025 0.00002 -0.00042 -0.00160 -0.00202 -2.26227 D24 1.90937 -0.00013 -0.00072 -0.00296 -0.00369 1.90568 D25 -0.97517 0.00002 0.00003 0.00036 0.00039 -0.97479 D26 1.05393 -0.00012 -0.00017 -0.00042 -0.00059 1.05334 D27 -3.10773 -0.00014 -0.00006 -0.00211 -0.00217 -3.10990 D28 1.17314 0.00005 -0.00055 -0.00159 -0.00214 1.17100 D29 -3.08095 -0.00009 -0.00074 -0.00237 -0.00311 -3.08406 D30 -0.95942 -0.00011 -0.00064 -0.00405 -0.00469 -0.96411 D31 -3.01907 0.00021 0.00024 -0.00014 0.00011 -3.01896 D32 -0.98997 0.00007 0.00005 -0.00091 -0.00087 -0.99083 D33 1.13156 0.00005 0.00015 -0.00260 -0.00244 1.12912 D34 -0.30032 0.00002 -0.00122 -0.00611 -0.00732 -0.30764 D35 -2.37148 -0.00004 -0.00218 -0.00764 -0.00982 -2.38130 D36 1.81331 -0.00018 -0.00020 -0.00767 -0.00787 1.80544 D37 0.30034 -0.00002 0.00122 0.00610 0.00732 0.30765 D38 2.37150 0.00004 0.00218 0.00763 0.00981 2.38130 D39 -1.81329 0.00018 0.00020 0.00766 0.00786 -1.80543 D40 -1.02804 -0.00009 -0.00004 -0.00016 -0.00020 -1.02824 D41 2.13028 -0.00006 0.00040 -0.00148 -0.00107 2.12920 D42 1.00828 0.00001 -0.00017 0.00039 0.00022 1.00849 D43 -2.11659 0.00004 0.00026 -0.00092 -0.00066 -2.11724 D44 -3.13117 -0.00010 -0.00004 -0.00112 -0.00116 -3.13233 D45 0.02715 -0.00007 0.00040 -0.00244 -0.00204 0.02511 D46 1.05266 0.00002 -0.00018 0.00013 -0.00004 1.05262 D47 -3.10787 -0.00003 -0.00014 -0.00195 -0.00209 -3.10996 D48 -1.07704 0.00003 0.00023 -0.00097 -0.00074 -1.07778 D49 -0.95649 -0.00002 0.00022 -0.00032 -0.00009 -0.95659 D50 1.16616 -0.00007 0.00026 -0.00240 -0.00214 1.16403 D51 -3.08619 -0.00001 0.00063 -0.00142 -0.00079 -3.08698 D52 -3.11860 -0.00003 -0.00003 -0.00092 -0.00095 -3.11955 D53 -0.99595 -0.00007 0.00001 -0.00300 -0.00299 -0.99894 D54 1.03488 -0.00001 0.00038 -0.00203 -0.00165 1.03324 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12438 0.00003 0.00044 -0.00140 -0.00096 -3.12534 D57 3.12438 -0.00003 -0.00044 0.00140 0.00096 3.12534 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02805 0.00009 0.00004 0.00016 0.00020 1.02824 D60 -1.00828 -0.00001 0.00017 -0.00039 -0.00022 -1.00850 D61 3.13117 0.00010 0.00004 0.00112 0.00116 3.13233 D62 -2.13027 0.00006 -0.00040 0.00147 0.00107 -2.12920 D63 2.11659 -0.00004 -0.00027 0.00092 0.00065 2.11724 D64 -0.02715 0.00007 -0.00040 0.00244 0.00204 -0.02512 D65 -1.05267 -0.00002 0.00018 -0.00013 0.00005 -1.05262 D66 1.07703 -0.00003 -0.00023 0.00098 0.00075 1.07778 D67 3.10786 0.00003 0.00014 0.00196 0.00210 3.10995 D68 0.95648 0.00002 -0.00022 0.00032 0.00010 0.95658 D69 3.08618 0.00001 -0.00063 0.00143 0.00080 3.08698 D70 -1.16618 0.00007 -0.00026 0.00241 0.00215 -1.16403 D71 3.11860 0.00003 0.00003 0.00093 0.00096 3.11955 D72 -1.03489 0.00001 -0.00038 0.00203 0.00165 -1.03324 D73 0.99593 0.00007 -0.00001 0.00301 0.00300 0.99894 D74 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D75 -2.10207 0.00006 -0.00032 0.00215 0.00183 -2.10024 D76 2.10365 0.00006 -0.00045 0.00168 0.00123 2.10489 D77 -2.10363 -0.00006 0.00045 -0.00170 -0.00125 -2.10488 D78 2.07748 0.00000 0.00013 0.00046 0.00058 2.07806 D79 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D80 2.10210 -0.00006 0.00032 -0.00216 -0.00185 2.10025 D81 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D82 -2.07744 0.00000 -0.00013 -0.00048 -0.00061 -2.07805 Item Value Threshold Converged? Maximum Force 0.000836 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.012156 0.001800 NO RMS Displacement 0.002728 0.001200 NO Predicted change in Energy=-3.075684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422136 -0.776182 -0.797199 2 6 0 0.422551 0.777137 -0.796043 3 1 0 0.410064 -1.182176 -1.813380 4 1 0 0.410688 1.184649 -1.811619 5 8 0 1.669892 -1.145692 -0.209016 6 8 0 1.670510 1.145104 -0.207326 7 6 0 2.279527 -0.000870 0.349312 8 1 0 3.347017 -0.000968 0.094930 9 1 0 2.167137 -0.001651 1.446299 10 6 0 -0.814755 -1.295390 -0.018322 11 6 0 -2.027373 -0.668741 -0.675255 12 6 0 -2.027014 0.670829 -0.674256 13 6 0 -0.814060 1.295847 -0.016390 14 6 0 -0.737947 0.776492 1.446421 15 6 0 -0.738366 -0.778258 1.445261 16 1 0 -0.838848 -2.388788 -0.042667 17 1 0 -2.827669 -1.274393 -1.092748 18 1 0 -2.826985 1.277532 -1.090844 19 1 0 -0.837565 2.389293 -0.039104 20 1 0 0.165230 1.175250 1.919188 21 1 0 -1.592674 -1.169358 2.006463 22 1 0 0.164594 -1.178207 1.917436 23 1 0 -1.592041 1.167216 2.008210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553320 0.000000 3 H 1.094349 2.207722 0.000000 4 H 2.207723 1.094349 2.366826 0.000000 5 O 1.428072 2.365953 2.040216 3.095872 0.000000 6 O 2.365952 1.428072 3.095862 2.040214 2.290797 7 C 2.316353 2.316353 3.093155 3.093159 1.412092 8 H 3.154644 3.154644 3.696294 3.696302 2.053174 9 H 2.945880 2.945877 3.886702 3.886702 2.072716 10 C 1.551169 2.535970 2.176058 3.296698 2.496446 11 C 2.454895 2.847329 2.738620 3.266575 3.756944 12 C 2.847331 2.454894 3.266585 2.738612 4.145275 13 C 2.535971 1.551170 3.296703 2.176056 3.488300 14 C 2.964864 2.524956 3.972481 3.478617 3.497564 15 C 2.524955 2.964866 3.478618 3.972480 2.944715 16 H 2.181718 3.490241 2.480144 4.178515 2.804770 17 H 3.301030 3.854963 3.318242 4.129240 4.585368 18 H 3.854966 3.301028 4.129251 3.318233 5.183777 19 H 3.490241 2.181718 4.178519 2.480143 4.337318 20 H 3.354526 2.756300 4.421477 3.738884 3.489990 21 H 3.474848 3.962830 4.313041 4.912490 3.943761 22 H 2.756300 3.354531 3.738884 4.421482 2.605528 23 H 3.962830 3.474850 4.912496 4.313041 4.572291 6 7 8 9 10 6 O 0.000000 7 C 1.412091 0.000000 8 H 2.053172 1.097381 0.000000 9 H 2.072718 1.102730 1.793966 0.000000 10 C 3.488305 3.374243 4.359897 3.565187 0.000000 11 C 4.145277 4.477183 5.470207 4.747622 1.514824 12 C 3.756946 4.477182 5.470207 4.747618 2.401216 13 C 2.496451 3.374239 4.359895 3.565178 2.591238 14 C 2.944727 3.303496 4.372403 3.007494 2.538517 15 C 3.497578 3.303501 4.372406 3.007502 1.554136 16 H 4.337324 3.947158 4.821004 4.117206 1.093934 17 H 5.183778 5.457549 6.415523 5.745844 2.281809 18 H 4.585368 5.457547 6.415522 5.745838 3.437921 19 H 2.804772 3.947151 4.821000 4.117192 3.684812 20 H 2.605540 2.884098 3.851646 2.369885 3.289130 21 H 4.572305 4.370979 5.423988 3.976620 2.172740 22 H 3.490010 2.884108 3.851654 2.369902 2.172560 23 H 3.943771 4.370973 5.423983 3.976609 3.282596 11 12 13 14 15 11 C 0.000000 12 C 1.339570 0.000000 13 C 2.401216 1.514824 0.000000 14 C 2.872773 2.483973 1.554135 0.000000 15 C 2.483973 2.872772 2.538516 1.554751 0.000000 16 H 2.184336 3.342439 3.684812 3.499509 2.194956 17 H 1.087009 2.144778 3.437921 3.875622 3.324579 18 H 2.144778 1.087009 2.281809 3.324580 3.875620 19 H 3.342439 2.184336 1.093934 2.194956 3.499508 20 H 3.865093 3.433121 2.172559 1.094644 2.203925 21 H 2.762462 3.280426 3.282592 2.197849 1.094417 22 H 3.433121 3.865092 3.289131 2.203924 1.094643 23 H 3.280432 2.762467 2.172741 1.094417 2.197849 16 17 18 19 20 16 H 0.000000 17 H 2.509971 0.000000 18 H 4.300380 2.551926 0.000000 19 H 4.778082 4.300380 2.509972 0.000000 20 H 4.190395 4.902035 4.245480 2.512848 0.000000 21 H 2.500839 3.337867 4.135711 4.173551 2.931728 22 H 2.512848 4.245479 4.902034 4.190396 2.353457 23 H 4.173555 4.135718 3.337872 2.500840 1.759543 21 22 23 21 H 0.000000 22 H 1.759544 0.000000 23 H 2.336575 2.931725 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 0.428434 -0.776655 -0.823412 2 6 0 0.428435 0.776665 -0.823403 3 1 0 0.403788 -1.183402 -1.839065 4 1 0 0.403781 1.183424 -1.839050 5 8 0 1.683537 -1.145399 -0.250582 6 8 0 1.683545 1.145398 -0.250582 7 6 0 2.299779 -0.000002 0.299250 8 1 0 3.364010 -0.000004 0.031561 9 1 0 2.201094 -0.000004 1.397555 10 6 0 -0.798494 -1.295618 -0.028773 11 6 0 -2.019391 -0.669777 -0.670976 12 6 0 -2.019389 0.669793 -0.670964 13 6 0 -0.798490 1.295620 -0.028752 14 6 0 -0.703977 0.777365 1.433375 15 6 0 -0.703982 -0.777386 1.433363 16 1 0 -0.822587 -2.389040 -0.052012 17 1 0 -2.824670 -1.275950 -1.077999 18 1 0 -2.824666 1.275976 -1.077978 19 1 0 -0.822578 2.389042 -0.051975 20 1 0 0.204922 1.176712 1.894536 21 1 0 -1.551109 -1.168300 2.005474 22 1 0 0.204913 -1.176745 1.894521 23 1 0 -1.551099 1.168275 2.005496 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0132715 1.1796426 1.0805603 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 676.7436331947 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000004 0.001064 -0.000001 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584867719 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 0.000059972 -0.000338553 0.000169458 2 6 0.000059976 0.000338186 0.000169647 3 1 0.000058860 -0.000142163 -0.000005583 4 1 0.000059029 0.000141974 -0.000005458 5 8 -0.000040694 -0.000342812 -0.000405770 6 8 -0.000040678 0.000343670 -0.000404642 7 6 -0.000031331 -0.000000535 0.000700953 8 1 -0.000181036 0.000000106 -0.000215759 9 1 -0.000174289 0.000000200 -0.000031222 10 6 -0.000159843 0.000145844 -0.000053108 11 6 0.000090515 -0.000018161 0.000019861 12 6 0.000090519 0.000018048 0.000019869 13 6 -0.000159621 -0.000145577 -0.000053452 14 6 0.000027967 -0.000174511 -0.000127637 15 6 0.000027890 0.000174761 -0.000127591 16 1 0.000020425 -0.000075748 0.000039748 17 1 0.000070307 0.000041751 0.000024701 18 1 0.000070277 -0.000041797 0.000024654 19 1 0.000020418 0.000075679 0.000039898 20 1 0.000094222 0.000025220 0.000076888 21 1 -0.000028540 -0.000066342 0.000033865 22 1 0.000094254 -0.000025548 0.000076860 23 1 -0.000028597 0.000066305 0.000033819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700953 RMS 0.000161387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420722 RMS 0.000085182 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= -3.02D-05 DEPred=-3.08D-05 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 8.4853D-01 9.6395D-02 Trust test= 9.83D-01 RLast= 3.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00365 0.00615 0.01001 0.01127 0.01609 Eigenvalues --- 0.01827 0.01982 0.02927 0.03134 0.03610 Eigenvalues --- 0.04187 0.04416 0.04490 0.04931 0.04968 Eigenvalues --- 0.05178 0.05191 0.05604 0.06548 0.06887 Eigenvalues --- 0.07483 0.07644 0.07760 0.07813 0.08197 Eigenvalues --- 0.08307 0.08811 0.09474 0.10285 0.10318 Eigenvalues --- 0.11831 0.12025 0.12230 0.14852 0.15986 Eigenvalues --- 0.16316 0.19038 0.20806 0.24195 0.24455 Eigenvalues --- 0.25791 0.25835 0.27765 0.27810 0.28261 Eigenvalues --- 0.30323 0.32822 0.32907 0.32929 0.32948 Eigenvalues --- 0.33094 0.33145 0.33209 0.33299 0.33594 Eigenvalues --- 0.34464 0.35442 0.36154 0.36215 0.36317 Eigenvalues --- 0.38471 0.39408 0.51238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.80298140D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96533 0.05687 -0.02220 Iteration 1 RMS(Cart)= 0.00275041 RMS(Int)= 0.00000589 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93535 0.00042 -0.00001 0.00236 0.00235 2.93770 R2 2.06802 0.00006 -0.00007 0.00042 0.00035 2.06837 R3 2.69867 -0.00026 -0.00026 -0.00070 -0.00096 2.69771 R4 2.93128 -0.00013 -0.00009 0.00012 0.00003 2.93132 R5 2.06802 0.00006 -0.00007 0.00042 0.00035 2.06837 R6 2.69866 -0.00026 -0.00026 -0.00070 -0.00096 2.69771 R7 2.93129 -0.00013 -0.00009 0.00012 0.00003 2.93132 R8 2.66847 0.00023 -0.00026 0.00041 0.00015 2.66861 R9 2.66847 0.00023 -0.00026 0.00041 0.00015 2.66861 R10 2.07375 -0.00013 0.00000 -0.00002 -0.00001 2.07374 R11 2.08386 -0.00001 0.00005 0.00035 0.00040 2.08425 R12 2.86260 -0.00013 -0.00009 -0.00057 -0.00066 2.86194 R13 2.93689 0.00000 0.00008 -0.00001 0.00006 2.93695 R14 2.06724 0.00007 -0.00007 0.00042 0.00035 2.06759 R15 2.53142 0.00001 0.00006 -0.00003 0.00003 2.53145 R16 2.05415 -0.00008 0.00006 -0.00035 -0.00029 2.05385 R17 2.86260 -0.00013 -0.00009 -0.00057 -0.00066 2.86194 R18 2.05415 -0.00008 0.00006 -0.00035 -0.00029 2.05385 R19 2.93689 0.00000 0.00008 -0.00001 0.00006 2.93695 R20 2.06724 0.00007 -0.00007 0.00042 0.00035 2.06759 R21 2.93805 -0.00006 0.00007 -0.00034 -0.00027 2.93778 R22 2.06858 0.00012 -0.00009 0.00053 0.00044 2.06902 R23 2.06815 0.00006 -0.00005 0.00025 0.00021 2.06835 R24 2.06815 0.00006 -0.00005 0.00025 0.00021 2.06835 R25 2.06858 0.00012 -0.00009 0.00053 0.00044 2.06902 A1 1.95162 0.00003 -0.00010 0.00101 0.00091 1.95253 A2 1.83196 0.00009 0.00002 -0.00043 -0.00041 1.83155 A3 1.91193 -0.00005 0.00005 -0.00037 -0.00033 1.91161 A4 1.87140 -0.00003 0.00025 -0.00057 -0.00031 1.87109 A5 1.91058 0.00005 0.00000 0.00017 0.00017 1.91074 A6 1.98591 -0.00009 -0.00022 0.00021 -0.00001 1.98590 A7 1.95162 0.00003 -0.00010 0.00101 0.00091 1.95253 A8 1.83196 0.00009 0.00002 -0.00043 -0.00041 1.83155 A9 1.91193 -0.00005 0.00005 -0.00037 -0.00033 1.91161 A10 1.87140 -0.00003 0.00025 -0.00057 -0.00031 1.87109 A11 1.91057 0.00005 0.00000 0.00017 0.00017 1.91074 A12 1.98591 -0.00009 -0.00022 0.00021 -0.00001 1.98590 A13 1.90741 -0.00023 -0.00016 -0.00072 -0.00090 1.90651 A14 1.90741 -0.00023 -0.00016 -0.00072 -0.00090 1.90651 A15 1.89218 0.00024 0.00025 -0.00057 -0.00033 1.89185 A16 1.90523 -0.00020 0.00005 -0.00125 -0.00120 1.90403 A17 1.92704 -0.00003 0.00011 0.00064 0.00075 1.92779 A18 1.90523 -0.00020 0.00005 -0.00125 -0.00120 1.90403 A19 1.92704 -0.00003 0.00011 0.00064 0.00075 1.92780 A20 1.90683 0.00022 -0.00055 0.00172 0.00117 1.90800 A21 1.85677 0.00001 -0.00012 0.00020 0.00008 1.85685 A22 1.89895 -0.00002 -0.00001 -0.00047 -0.00048 1.89847 A23 1.91872 -0.00002 0.00004 -0.00012 -0.00008 1.91864 A24 1.88609 0.00001 0.00003 0.00031 0.00034 1.88643 A25 1.96730 0.00004 -0.00001 0.00066 0.00065 1.96795 A26 1.93331 0.00000 0.00006 -0.00057 -0.00051 1.93279 A27 1.99670 0.00003 0.00004 0.00017 0.00021 1.99690 A28 2.12402 -0.00002 0.00009 0.00027 0.00037 2.12438 A29 2.16236 -0.00001 -0.00013 -0.00044 -0.00057 2.16179 A30 1.99670 0.00003 0.00004 0.00017 0.00021 1.99690 A31 2.16236 -0.00001 -0.00013 -0.00044 -0.00057 2.16178 A32 2.12402 -0.00002 0.00009 0.00027 0.00037 2.12438 A33 1.85677 0.00001 -0.00012 0.00020 0.00008 1.85685 A34 1.89895 -0.00002 -0.00001 -0.00047 -0.00048 1.89847 A35 1.91872 -0.00002 0.00004 -0.00012 -0.00008 1.91863 A36 1.88609 0.00001 0.00003 0.00031 0.00034 1.88643 A37 1.96730 0.00004 -0.00001 0.00066 0.00065 1.96795 A38 1.93331 0.00000 0.00006 -0.00057 -0.00051 1.93279 A39 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A40 1.90201 0.00001 -0.00012 0.00036 0.00024 1.90225 A41 1.90248 -0.00003 0.00013 -0.00044 -0.00031 1.90217 A42 1.94424 0.00000 -0.00007 -0.00015 -0.00023 1.94402 A43 1.93605 -0.00001 -0.00001 0.00021 0.00020 1.93625 A44 1.86727 -0.00001 0.00006 -0.00012 -0.00006 1.86721 A45 1.91077 0.00002 0.00001 0.00013 0.00014 1.91091 A46 1.90248 -0.00003 0.00013 -0.00044 -0.00031 1.90217 A47 1.90201 0.00001 -0.00012 0.00036 0.00024 1.90225 A48 1.93605 -0.00001 -0.00001 0.00021 0.00020 1.93625 A49 1.94424 0.00000 -0.00007 -0.00015 -0.00022 1.94402 A50 1.86728 -0.00001 0.00006 -0.00012 -0.00006 1.86721 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02321 -0.00003 -0.00026 0.00041 0.00015 -2.02306 D3 2.12127 0.00005 -0.00004 0.00062 0.00058 2.12186 D4 2.02323 0.00003 0.00026 -0.00042 -0.00016 2.02307 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 -2.13869 0.00008 0.00022 0.00020 0.00042 -2.13826 D7 -2.12126 -0.00005 0.00004 -0.00063 -0.00059 -2.12185 D8 2.13870 -0.00008 -0.00022 -0.00021 -0.00043 2.13827 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.18436 0.00006 0.00005 0.00482 0.00487 0.18923 D11 2.26225 0.00013 0.00007 0.00550 0.00556 2.26781 D12 -1.90570 0.00011 0.00011 0.00544 0.00555 -1.90015 D13 0.97478 -0.00002 0.00000 -0.00011 -0.00011 0.97467 D14 -1.05335 -0.00001 0.00003 -0.00034 -0.00031 -1.05365 D15 3.10989 0.00002 -0.00006 0.00074 0.00068 3.11057 D16 -1.17101 -0.00006 0.00010 -0.00124 -0.00113 -1.17214 D17 3.08405 -0.00006 0.00014 -0.00147 -0.00133 3.08272 D18 0.96411 -0.00002 0.00005 -0.00039 -0.00034 0.96376 D19 3.01895 0.00001 -0.00008 -0.00077 -0.00085 3.01810 D20 0.99082 0.00001 -0.00005 -0.00100 -0.00105 0.98978 D21 -1.12913 0.00004 -0.00013 0.00008 -0.00006 -1.12918 D22 -0.18437 -0.00006 -0.00006 -0.00481 -0.00486 -0.18923 D23 -2.26227 -0.00013 -0.00007 -0.00549 -0.00555 -2.26782 D24 1.90568 -0.00011 -0.00011 -0.00543 -0.00554 1.90015 D25 -0.97479 0.00002 0.00000 0.00012 0.00011 -0.97468 D26 1.05334 0.00001 -0.00003 0.00034 0.00031 1.05365 D27 -3.10990 -0.00002 0.00006 -0.00074 -0.00068 -3.11058 D28 1.17100 0.00006 -0.00010 0.00124 0.00114 1.17213 D29 -3.08406 0.00006 -0.00014 0.00147 0.00133 -3.08273 D30 -0.96411 0.00002 -0.00005 0.00039 0.00034 -0.96377 D31 -3.01896 -0.00001 0.00008 0.00077 0.00085 -3.01811 D32 -0.99083 -0.00001 0.00005 0.00100 0.00105 -0.98978 D33 1.12912 -0.00004 0.00014 -0.00008 0.00006 1.12918 D34 -0.30764 -0.00015 -0.00014 -0.00812 -0.00826 -0.31591 D35 -2.38130 0.00006 -0.00037 -0.00557 -0.00594 -2.38724 D36 1.80544 -0.00006 0.00021 -0.00729 -0.00709 1.79835 D37 0.30765 0.00015 0.00014 0.00811 0.00826 0.31591 D38 2.38130 -0.00006 0.00037 0.00557 0.00594 2.38724 D39 -1.80543 0.00006 -0.00021 0.00729 0.00708 -1.79835 D40 -1.02824 -0.00004 -0.00001 -0.00022 -0.00023 -1.02847 D41 2.12920 -0.00001 0.00017 -0.00076 -0.00059 2.12862 D42 1.00849 -0.00006 -0.00006 -0.00051 -0.00058 1.00792 D43 -2.11724 -0.00003 0.00011 -0.00105 -0.00094 -2.11818 D44 -3.13233 -0.00004 0.00003 -0.00059 -0.00056 -3.13289 D45 0.02511 -0.00001 0.00020 -0.00113 -0.00092 0.02419 D46 1.05262 0.00006 -0.00006 0.00066 0.00060 1.05322 D47 -3.10996 0.00005 0.00003 0.00072 0.00075 -3.10921 D48 -1.07778 0.00003 0.00010 0.00053 0.00063 -1.07714 D49 -0.95659 0.00006 0.00008 0.00050 0.00058 -0.95600 D50 1.16403 0.00005 0.00016 0.00057 0.00073 1.16475 D51 -3.08698 0.00003 0.00023 0.00038 0.00061 -3.08637 D52 -3.11955 0.00001 0.00002 -0.00016 -0.00013 -3.11969 D53 -0.99894 0.00000 0.00011 -0.00009 0.00001 -0.99893 D54 1.03324 -0.00001 0.00018 -0.00028 -0.00010 1.03314 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12534 0.00003 0.00018 -0.00056 -0.00038 -3.12572 D57 3.12534 -0.00003 -0.00018 0.00056 0.00038 3.12572 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02824 0.00004 0.00001 0.00022 0.00023 1.02847 D60 -1.00850 0.00006 0.00006 0.00052 0.00058 -1.00792 D61 3.13233 0.00004 -0.00003 0.00059 0.00056 3.13289 D62 -2.12920 0.00001 -0.00017 0.00076 0.00059 -2.12861 D63 2.11724 0.00003 -0.00011 0.00105 0.00094 2.11818 D64 -0.02512 0.00001 -0.00020 0.00113 0.00092 -0.02419 D65 -1.05262 -0.00006 0.00006 -0.00066 -0.00060 -1.05322 D66 1.07778 -0.00003 -0.00010 -0.00053 -0.00063 1.07714 D67 3.10995 -0.00005 -0.00003 -0.00072 -0.00074 3.10921 D68 0.95658 -0.00006 -0.00008 -0.00050 -0.00058 0.95600 D69 3.08698 -0.00003 -0.00023 -0.00038 -0.00061 3.08637 D70 -1.16403 -0.00005 -0.00016 -0.00056 -0.00072 -1.16475 D71 3.11955 -0.00001 -0.00002 0.00016 0.00013 3.11969 D72 -1.03324 0.00001 -0.00018 0.00028 0.00010 -1.03314 D73 0.99894 0.00000 -0.00011 0.00010 -0.00001 0.99893 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10024 0.00002 -0.00017 0.00033 0.00016 -2.10008 D76 2.10489 0.00004 -0.00019 0.00044 0.00025 2.10514 D77 -2.10488 -0.00004 0.00019 -0.00045 -0.00026 -2.10514 D78 2.07806 -0.00001 0.00002 -0.00012 -0.00010 2.07797 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10025 -0.00002 0.00017 -0.00033 -0.00017 2.10008 D81 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07805 0.00001 -0.00002 0.00011 0.00009 -2.07796 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.021496 0.001800 NO RMS Displacement 0.002752 0.001200 NO Predicted change in Energy=-5.302978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421980 -0.776802 -0.798891 2 6 0 0.422396 0.777760 -0.797734 3 1 0 0.409652 -1.183784 -1.814872 4 1 0 0.410282 1.186261 -1.813108 5 8 0 1.669672 -1.145616 -0.211368 6 8 0 1.670287 1.145031 -0.209669 7 6 0 2.275164 -0.000872 0.351803 8 1 0 3.343957 -0.000974 0.102986 9 1 0 2.155762 -0.001654 1.448260 10 6 0 -0.814415 -1.295541 -0.018878 11 6 0 -2.027189 -0.668751 -0.674575 12 6 0 -2.026830 0.670837 -0.673577 13 6 0 -0.813720 1.295999 -0.016946 14 6 0 -0.735362 0.776421 1.445701 15 6 0 -0.735779 -0.778186 1.444543 16 1 0 -0.838376 -2.389143 -0.042475 17 1 0 -2.827870 -1.273800 -1.091798 18 1 0 -2.827186 1.276938 -1.089896 19 1 0 -0.837094 2.389648 -0.038914 20 1 0 0.168692 1.175037 1.917454 21 1 0 -1.589333 -1.169533 2.006932 22 1 0 0.168061 -1.177989 1.915701 23 1 0 -1.588705 1.167388 2.008674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554562 0.000000 3 H 1.094533 2.209612 0.000000 4 H 2.209613 1.094533 2.370047 0.000000 5 O 1.427565 2.366199 2.039689 3.096657 0.000000 6 O 2.366199 1.427565 3.096653 2.039688 2.290648 7 C 2.315267 2.315266 3.094172 3.094174 1.412169 8 H 3.154876 3.154876 3.699644 3.699647 2.052378 9 H 2.942201 2.942199 3.885146 3.885146 2.073475 10 C 1.551187 2.536709 2.176333 3.298255 2.496040 11 C 2.454701 2.847459 2.739294 3.267811 3.756160 12 C 2.847460 2.454700 3.267816 2.739290 4.144546 13 C 2.536709 1.551188 3.298257 2.176332 3.488054 14 C 2.964817 2.524561 3.973009 3.478550 3.496326 15 C 2.524560 2.964818 3.478550 3.973009 2.943338 16 H 2.181813 3.491309 2.480293 4.180647 2.804494 17 H 3.300655 3.854815 3.318507 4.130111 4.584699 18 H 3.854816 3.300654 4.130116 3.318502 5.182886 19 H 3.491309 2.181812 4.180648 2.480292 4.337247 20 H 3.354454 2.755802 4.421805 3.738394 3.488589 21 H 3.474516 3.962973 4.313042 4.913342 3.942403 22 H 2.755801 3.354455 3.738392 4.421805 2.603902 23 H 3.962973 3.474517 4.913344 4.313041 4.571170 6 7 8 9 10 6 O 0.000000 7 C 1.412169 0.000000 8 H 2.052377 1.097373 0.000000 9 H 2.073476 1.102939 1.794874 0.000000 10 C 3.488056 3.370322 4.356927 3.556485 0.000000 11 C 4.144547 4.473227 5.468065 4.737987 1.514472 12 C 3.756161 4.473226 5.468065 4.737986 2.401088 13 C 2.496042 3.370320 4.356926 3.556481 2.591541 14 C 2.943344 3.296069 4.364410 2.993995 2.538556 15 C 3.496332 3.296070 4.364411 2.993998 1.554169 16 H 4.337249 3.943783 4.818342 4.109411 1.094119 17 H 5.182886 5.453924 6.413972 5.736448 2.281585 18 H 4.584699 5.453923 6.413971 5.736445 3.437437 19 H 2.804495 3.943780 4.818340 4.109404 3.685313 20 H 2.603909 2.875978 3.841563 2.356521 3.289321 21 H 4.571176 4.363434 5.415523 3.962548 2.172621 22 H 3.488596 2.875981 3.841565 2.356527 2.172941 23 H 3.942408 4.363432 5.415522 3.962545 3.282760 11 12 13 14 15 11 C 0.000000 12 C 1.339588 0.000000 13 C 2.401088 1.514472 0.000000 14 C 2.872788 2.484024 1.554168 0.000000 15 C 2.484024 2.872787 2.538556 1.554607 0.000000 16 H 2.184623 3.342782 3.685313 3.499440 2.194751 17 H 1.086853 2.144339 3.437437 3.875680 3.324981 18 H 2.144339 1.086853 2.281585 3.324981 3.875680 19 H 3.342782 2.184623 1.094119 2.194751 3.499440 20 H 3.865238 3.433362 2.172941 1.094879 2.203813 21 H 2.762785 3.280776 3.282759 2.197950 1.094526 22 H 3.433362 3.865237 3.289321 2.203813 1.094879 23 H 3.280777 2.762786 2.172621 1.094526 2.197949 16 17 18 19 20 16 H 0.000000 17 H 2.510608 0.000000 18 H 4.300303 2.550739 0.000000 19 H 4.778792 4.300303 2.510608 0.000000 20 H 4.190333 4.902222 4.246154 2.512820 0.000000 21 H 2.500291 3.338708 4.136163 4.173621 2.931836 22 H 2.512820 4.246154 4.902222 4.190332 2.353026 23 H 4.173622 4.136164 3.338708 2.500292 1.759780 21 22 23 21 H 0.000000 22 H 1.759780 0.000000 23 H 2.336921 2.931836 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 0.427980 -0.777279 -0.824689 2 6 0 0.427980 0.777283 -0.824685 3 1 0 0.402802 -1.185018 -1.840129 4 1 0 0.402799 1.185028 -1.840122 5 8 0 1.683169 -1.145324 -0.252862 6 8 0 1.683172 1.145324 -0.252862 7 6 0 2.295482 -0.000001 0.301692 8 1 0 3.361013 -0.000001 0.039257 9 1 0 2.190080 -0.000002 1.399584 10 6 0 -0.798217 -1.295770 -0.028579 11 6 0 -2.019433 -0.669790 -0.669211 12 6 0 -2.019432 0.669798 -0.669206 13 6 0 -0.798215 1.295771 -0.028570 14 6 0 -0.701057 0.777299 1.433342 15 6 0 -0.701058 -0.777309 1.433337 16 1 0 -0.822175 -2.389396 -0.051062 17 1 0 -2.825205 -1.275364 -1.075736 18 1 0 -2.825202 1.275375 -1.075726 19 1 0 -0.822171 2.389397 -0.051045 20 1 0 0.208833 1.176506 1.893227 21 1 0 -1.547258 -1.168467 2.006860 22 1 0 0.208831 -1.176520 1.893218 23 1 0 -1.547255 1.168454 2.006869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0126088 1.1808200 1.0815886 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 676.8584201573 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= 7.24D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000277 0.000000 Ang= 0.03 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=164758057. 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) = -500.584874362 A.U. after 8 cycles NFock= 8 Conv=0.54D-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 -0.000167903 0.000019862 -0.000032167 2 6 -0.000168068 -0.000019757 -0.000032300 3 1 0.000038281 -0.000003710 0.000089159 4 1 0.000038335 0.000003483 0.000089131 5 8 0.000148570 -0.000247736 -0.000230095 6 8 0.000148639 0.000248139 -0.000229484 7 6 0.000337691 -0.000000507 0.000485090 8 1 -0.000197206 0.000000012 -0.000012986 9 1 -0.000118901 0.000000238 -0.000207563 10 6 0.000006687 0.000027862 0.000020677 11 6 0.000027133 0.000070356 0.000015101 12 6 0.000027059 -0.000070395 0.000015004 13 6 0.000006816 -0.000027839 0.000020504 14 6 -0.000012981 -0.000063634 -0.000002694 15 6 -0.000012982 0.000063629 -0.000002707 16 1 -0.000011803 0.000041970 -0.000006365 17 1 0.000006315 -0.000049766 -0.000004596 18 1 0.000006336 0.000049778 -0.000004523 19 1 -0.000011855 -0.000041958 -0.000006376 20 1 -0.000070477 0.000017030 -0.000004747 21 1 0.000025397 -0.000018384 0.000023334 22 1 -0.000070476 -0.000017012 -0.000004728 23 1 0.000025393 0.000018339 0.000023331 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485090 RMS 0.000110456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194108 RMS 0.000045212 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= -6.64D-06 DEPred=-5.30D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 8.4853D-01 6.8681D-02 Trust test= 1.25D+00 RLast= 2.29D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00365 0.00555 0.00616 0.01126 0.01609 Eigenvalues --- 0.01826 0.01987 0.02933 0.03135 0.03612 Eigenvalues --- 0.04185 0.04417 0.04612 0.04932 0.05007 Eigenvalues --- 0.05190 0.05242 0.05796 0.06549 0.06822 Eigenvalues --- 0.07391 0.07645 0.07761 0.07823 0.08190 Eigenvalues --- 0.08766 0.09068 0.09369 0.10279 0.10341 Eigenvalues --- 0.11826 0.12077 0.12230 0.15334 0.15987 Eigenvalues --- 0.16312 0.19036 0.20886 0.24064 0.24194 Eigenvalues --- 0.25737 0.25791 0.27771 0.27810 0.28555 Eigenvalues --- 0.30162 0.32495 0.32907 0.32929 0.32935 Eigenvalues --- 0.33145 0.33155 0.33299 0.33318 0.33804 Eigenvalues --- 0.34928 0.35795 0.36139 0.36215 0.37620 Eigenvalues --- 0.39395 0.43429 0.51936 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-9.33710955D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44715 -0.39018 -0.07883 0.02186 Iteration 1 RMS(Cart)= 0.00235387 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93770 0.00006 0.00115 0.00020 0.00135 2.93905 R2 2.06837 -0.00008 0.00027 -0.00030 -0.00003 2.06834 R3 2.69771 0.00012 -0.00023 -0.00002 -0.00025 2.69746 R4 2.93132 0.00004 0.00016 0.00022 0.00038 2.93170 R5 2.06837 -0.00008 0.00027 -0.00030 -0.00003 2.06834 R6 2.69771 0.00012 -0.00023 -0.00002 -0.00025 2.69746 R7 2.93132 0.00004 0.00016 0.00022 0.00038 2.93170 R8 2.66861 0.00018 0.00028 0.00027 0.00055 2.66916 R9 2.66861 0.00018 0.00028 0.00027 0.00055 2.66916 R10 2.07374 -0.00019 0.00005 -0.00058 -0.00054 2.07320 R11 2.08425 -0.00019 0.00020 -0.00054 -0.00034 2.08391 R12 2.86194 -0.00005 -0.00023 -0.00033 -0.00057 2.86137 R13 2.93695 0.00001 -0.00003 0.00018 0.00015 2.93710 R14 2.06759 -0.00004 0.00026 -0.00014 0.00012 2.06770 R15 2.53145 -0.00007 -0.00002 0.00012 0.00011 2.53156 R16 2.05385 0.00002 -0.00021 0.00010 -0.00011 2.05375 R17 2.86194 -0.00005 -0.00023 -0.00033 -0.00057 2.86137 R18 2.05385 0.00002 -0.00021 0.00010 -0.00011 2.05375 R19 2.93695 0.00001 -0.00003 0.00018 0.00015 2.93710 R20 2.06759 -0.00004 0.00026 -0.00014 0.00012 2.06770 R21 2.93778 -0.00002 -0.00019 -0.00019 -0.00038 2.93740 R22 2.06902 -0.00005 0.00031 -0.00026 0.00005 2.06907 R23 2.06835 0.00000 0.00015 -0.00002 0.00014 2.06849 R24 2.06835 0.00000 0.00015 -0.00002 0.00014 2.06849 R25 2.06902 -0.00005 0.00031 -0.00026 0.00005 2.06907 A1 1.95253 0.00001 0.00048 -0.00013 0.00035 1.95288 A2 1.83155 0.00004 -0.00025 -0.00006 -0.00032 1.83123 A3 1.91161 -0.00003 -0.00020 -0.00010 -0.00030 1.91130 A4 1.87109 -0.00005 -0.00040 -0.00056 -0.00096 1.87013 A5 1.91074 0.00001 0.00005 -0.00005 0.00000 1.91074 A6 1.98590 0.00003 0.00034 0.00090 0.00124 1.98715 A7 1.95253 0.00001 0.00048 -0.00013 0.00035 1.95288 A8 1.83155 0.00004 -0.00025 -0.00006 -0.00032 1.83123 A9 1.91161 -0.00003 -0.00020 -0.00010 -0.00030 1.91130 A10 1.87109 -0.00005 -0.00040 -0.00056 -0.00096 1.87013 A11 1.91074 0.00001 0.00005 -0.00005 0.00000 1.91074 A12 1.98590 0.00003 0.00034 0.00090 0.00124 1.98714 A13 1.90651 -0.00005 -0.00017 -0.00090 -0.00109 1.90542 A14 1.90651 -0.00005 -0.00017 -0.00090 -0.00109 1.90542 A15 1.89185 0.00002 -0.00048 -0.00035 -0.00085 1.89100 A16 1.90403 -0.00003 -0.00053 -0.00001 -0.00053 1.90350 A17 1.92779 -0.00002 0.00026 -0.00007 0.00019 1.92799 A18 1.90403 -0.00003 -0.00052 -0.00001 -0.00053 1.90350 A19 1.92780 -0.00002 0.00025 -0.00007 0.00019 1.92799 A20 1.90800 0.00010 0.00098 0.00050 0.00149 1.90948 A21 1.85685 -0.00001 0.00016 -0.00049 -0.00033 1.85652 A22 1.89847 0.00006 -0.00019 0.00093 0.00074 1.89921 A23 1.91864 -0.00002 -0.00009 0.00000 -0.00008 1.91855 A24 1.88643 -0.00002 0.00009 -0.00024 -0.00015 1.88628 A25 1.96795 -0.00001 0.00035 -0.00014 0.00020 1.96816 A26 1.93279 0.00000 -0.00032 -0.00003 -0.00035 1.93244 A27 1.99690 0.00001 0.00007 -0.00001 0.00005 1.99696 A28 2.12438 -0.00005 0.00013 -0.00010 0.00004 2.12442 A29 2.16179 0.00004 -0.00019 0.00011 -0.00008 2.16170 A30 1.99690 0.00001 0.00007 -0.00001 0.00005 1.99696 A31 2.16178 0.00004 -0.00019 0.00011 -0.00008 2.16170 A32 2.12438 -0.00005 0.00013 -0.00010 0.00004 2.12442 A33 1.85685 -0.00001 0.00016 -0.00049 -0.00033 1.85652 A34 1.89847 0.00006 -0.00019 0.00093 0.00074 1.89921 A35 1.91863 -0.00002 -0.00009 0.00000 -0.00008 1.91855 A36 1.88643 -0.00002 0.00009 -0.00024 -0.00015 1.88628 A37 1.96795 -0.00001 0.00035 -0.00014 0.00020 1.96816 A38 1.93279 0.00000 -0.00032 -0.00003 -0.00035 1.93244 A39 1.91091 -0.00001 0.00006 -0.00003 0.00004 1.91095 A40 1.90225 0.00000 0.00025 -0.00012 0.00013 1.90237 A41 1.90217 0.00001 -0.00029 0.00027 -0.00002 1.90214 A42 1.94402 0.00002 -0.00003 0.00029 0.00025 1.94427 A43 1.93625 0.00001 0.00006 0.00000 0.00007 1.93632 A44 1.86721 -0.00002 -0.00006 -0.00041 -0.00047 1.86674 A45 1.91091 -0.00001 0.00006 -0.00003 0.00004 1.91095 A46 1.90217 0.00001 -0.00029 0.00027 -0.00002 1.90214 A47 1.90225 0.00000 0.00024 -0.00012 0.00012 1.90237 A48 1.93625 0.00001 0.00006 0.00000 0.00007 1.93632 A49 1.94402 0.00002 -0.00003 0.00029 0.00025 1.94427 A50 1.86721 -0.00002 -0.00006 -0.00041 -0.00047 1.86674 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D2 -2.02306 0.00004 0.00038 0.00076 0.00114 -2.02192 D3 2.12186 0.00000 0.00024 -0.00022 0.00002 2.12187 D4 2.02307 -0.00004 -0.00039 -0.00077 -0.00115 2.02191 D5 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D6 -2.13826 -0.00004 -0.00014 -0.00099 -0.00113 -2.13940 D7 -2.12185 0.00000 -0.00024 0.00022 -0.00002 -2.12187 D8 2.13827 0.00004 0.00014 0.00098 0.00112 2.13939 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.18923 0.00003 0.00223 0.00369 0.00592 0.19515 D11 2.26781 0.00004 0.00247 0.00324 0.00571 2.27352 D12 -1.90015 0.00003 0.00246 0.00335 0.00581 -1.89434 D13 0.97467 0.00001 -0.00006 0.00039 0.00033 0.97500 D14 -1.05365 0.00001 -0.00016 0.00047 0.00031 -1.05334 D15 3.11057 -0.00001 0.00041 -0.00009 0.00032 3.11090 D16 -1.17214 0.00001 -0.00056 0.00065 0.00009 -1.17205 D17 3.08272 0.00000 -0.00066 0.00073 0.00007 3.08280 D18 0.96376 -0.00002 -0.00009 0.00018 0.00009 0.96385 D19 3.01810 0.00006 -0.00031 0.00081 0.00050 3.01860 D20 0.98978 0.00005 -0.00040 0.00088 0.00048 0.99026 D21 -1.12918 0.00003 0.00016 0.00033 0.00049 -1.12869 D22 -0.18923 -0.00003 -0.00223 -0.00369 -0.00591 -0.19515 D23 -2.26782 -0.00004 -0.00246 -0.00324 -0.00570 -2.27352 D24 1.90015 -0.00003 -0.00245 -0.00335 -0.00580 1.89435 D25 -0.97468 -0.00001 0.00006 -0.00038 -0.00032 -0.97500 D26 1.05365 -0.00001 0.00016 -0.00046 -0.00031 1.05334 D27 -3.11058 0.00001 -0.00041 0.00009 -0.00032 -3.11089 D28 1.17213 -0.00001 0.00056 -0.00065 -0.00009 1.17205 D29 -3.08273 0.00000 0.00066 -0.00073 -0.00007 -3.08280 D30 -0.96377 0.00002 0.00009 -0.00017 -0.00008 -0.96385 D31 -3.01811 -0.00006 0.00031 -0.00080 -0.00049 -3.01860 D32 -0.98978 -0.00005 0.00041 -0.00088 -0.00047 -0.99026 D33 1.12918 -0.00003 -0.00016 -0.00033 -0.00049 1.12869 D34 -0.31591 -0.00006 -0.00372 -0.00622 -0.00994 -0.32585 D35 -2.38724 -0.00001 -0.00252 -0.00600 -0.00851 -2.39575 D36 1.79835 -0.00009 -0.00355 -0.00657 -0.01013 1.78822 D37 0.31591 0.00006 0.00372 0.00622 0.00994 0.32584 D38 2.38724 0.00001 0.00251 0.00600 0.00851 2.39575 D39 -1.79835 0.00009 0.00355 0.00657 0.01012 -1.78823 D40 -1.02847 -0.00004 -0.00010 -0.00048 -0.00058 -1.02906 D41 2.12862 -0.00004 -0.00045 -0.00060 -0.00106 2.12756 D42 1.00792 0.00002 -0.00019 0.00022 0.00003 1.00795 D43 -2.11818 0.00002 -0.00054 0.00010 -0.00044 -2.11863 D44 -3.13289 0.00000 -0.00031 -0.00008 -0.00039 -3.13328 D45 0.02419 0.00000 -0.00066 -0.00020 -0.00086 0.02333 D46 1.05322 0.00000 0.00032 -0.00042 -0.00009 1.05312 D47 -3.10921 0.00001 0.00026 -0.00026 0.00000 -3.10922 D48 -1.07714 -0.00002 0.00017 -0.00068 -0.00051 -1.07765 D49 -0.95600 -0.00001 0.00018 -0.00019 -0.00001 -0.95601 D50 1.16475 0.00000 0.00012 -0.00004 0.00008 1.16483 D51 -3.08637 -0.00003 0.00003 -0.00045 -0.00042 -3.08679 D52 -3.11969 0.00001 -0.00011 0.00017 0.00006 -3.11962 D53 -0.99893 0.00002 -0.00017 0.00032 0.00016 -0.99877 D54 1.03314 0.00000 -0.00026 -0.00009 -0.00035 1.03279 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12572 0.00000 -0.00037 -0.00012 -0.00048 -3.12621 D57 3.12572 0.00000 0.00037 0.00012 0.00048 3.12621 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02847 0.00004 0.00010 0.00048 0.00058 1.02906 D60 -1.00792 -0.00002 0.00019 -0.00022 -0.00003 -1.00795 D61 3.13289 0.00000 0.00031 0.00008 0.00039 3.13328 D62 -2.12861 0.00004 0.00045 0.00060 0.00106 -2.12756 D63 2.11818 -0.00002 0.00054 -0.00010 0.00044 2.11863 D64 -0.02419 0.00000 0.00066 0.00020 0.00086 -0.02333 D65 -1.05322 0.00000 -0.00032 0.00042 0.00010 -1.05312 D66 1.07714 0.00002 -0.00017 0.00068 0.00051 1.07766 D67 3.10921 -0.00001 -0.00026 0.00026 0.00001 3.10922 D68 0.95600 0.00001 -0.00018 0.00019 0.00001 0.95602 D69 3.08637 0.00003 -0.00003 0.00045 0.00043 3.08679 D70 -1.16475 0.00000 -0.00012 0.00004 -0.00008 -1.16483 D71 3.11969 -0.00001 0.00011 -0.00017 -0.00006 3.11962 D72 -1.03314 0.00000 0.00026 0.00009 0.00035 -1.03279 D73 0.99893 -0.00002 0.00017 -0.00032 -0.00015 0.99878 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10008 -0.00001 0.00028 -0.00032 -0.00004 -2.10012 D76 2.10514 0.00000 0.00033 0.00002 0.00034 2.10548 D77 -2.10514 0.00000 -0.00033 -0.00002 -0.00035 -2.10548 D78 2.07797 -0.00001 -0.00005 -0.00033 -0.00038 2.07758 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10008 0.00001 -0.00028 0.00031 0.00003 2.10012 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07796 0.00001 0.00005 0.00033 0.00038 -2.07759 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.020158 0.001800 NO RMS Displacement 0.002356 0.001200 NO Predicted change in Energy=-2.832970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422109 -0.777158 -0.800341 2 6 0 0.422526 0.778119 -0.799182 3 1 0 0.408675 -1.184490 -1.816151 4 1 0 0.409312 1.186972 -1.814384 5 8 0 1.671105 -1.145498 -0.215617 6 8 0 1.671718 1.144918 -0.213908 7 6 0 2.272812 -0.000874 0.352563 8 1 0 3.342831 -0.000980 0.110352 9 1 0 2.145095 -0.001657 1.447901 10 6 0 -0.813714 -1.295520 -0.018770 11 6 0 -2.026546 -0.668780 -0.673716 12 6 0 -2.026187 0.670865 -0.672718 13 6 0 -0.813019 1.295978 -0.016840 14 6 0 -0.734121 0.776321 1.445835 15 6 0 -0.734536 -0.778084 1.444677 16 1 0 -0.837729 -2.389193 -0.041936 17 1 0 -2.827235 -1.273724 -1.090926 18 1 0 -2.826552 1.276858 -1.089027 19 1 0 -0.836449 2.389697 -0.038377 20 1 0 0.169874 1.175206 1.917531 21 1 0 -1.587894 -1.169528 2.007436 22 1 0 0.169247 -1.178155 1.915776 23 1 0 -1.587272 1.167381 2.009174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555277 0.000000 3 H 1.094519 2.210487 0.000000 4 H 2.210487 1.094519 2.371463 0.000000 5 O 1.427434 2.366390 2.038863 3.096546 0.000000 6 O 2.366390 1.427434 3.096547 2.038863 2.290417 7 C 2.314499 2.314499 3.095040 3.095040 1.412460 8 H 3.156332 3.156332 3.704239 3.704238 2.052034 9 H 2.936780 2.936780 3.881789 3.881789 2.073724 10 C 1.551389 2.537185 2.176497 3.298906 2.497114 11 C 2.454321 2.847316 2.738871 3.267773 3.756293 12 C 2.847316 2.454321 3.267772 2.738872 4.144645 13 C 2.537184 1.551389 3.298906 2.176497 3.488723 14 C 2.965715 2.525457 3.973829 3.479238 3.498417 15 C 2.525457 2.965715 3.479238 3.973829 2.945960 16 H 2.181978 3.491923 2.480458 4.181583 2.805565 17 H 3.299887 3.854364 3.317383 4.129607 4.584504 18 H 3.854363 3.299887 4.129605 3.317384 5.182622 19 H 3.491923 2.181978 4.181582 2.480458 4.337839 20 H 3.355916 2.757180 4.423299 3.739607 3.491373 21 H 3.475295 3.963864 4.313505 4.914085 3.945075 22 H 2.757178 3.355913 3.739605 4.423296 2.607581 23 H 3.963863 3.475295 4.914083 4.313505 4.573415 6 7 8 9 10 6 O 0.000000 7 C 1.412460 0.000000 8 H 2.052035 1.097090 0.000000 9 H 2.073724 1.102760 1.795442 0.000000 10 C 3.488723 3.367586 4.355384 3.546795 0.000000 11 C 4.144645 4.470327 5.467260 4.727462 1.514173 12 C 3.756293 4.470327 5.467260 4.727463 2.400918 13 C 2.497113 3.367586 4.355384 3.546796 2.591498 14 C 2.945959 3.292556 4.359960 2.982472 2.538489 15 C 3.498414 3.292554 4.359959 2.982470 1.554248 16 H 4.337838 3.941467 4.817036 4.100876 1.094182 17 H 5.182622 5.451081 6.413475 5.726069 2.281285 18 H 4.584504 5.451082 6.413475 5.726069 3.437163 19 H 2.805564 3.941468 4.817037 4.100878 3.685339 20 H 2.607582 2.873089 3.836270 2.346711 3.289558 21 H 4.573412 4.359978 5.410775 3.951228 2.172726 22 H 3.491367 2.873084 3.836266 2.346706 2.173121 23 H 3.945074 4.359980 5.410777 3.951232 3.282808 11 12 13 14 15 11 C 0.000000 12 C 1.339646 0.000000 13 C 2.400918 1.514173 0.000000 14 C 2.872486 2.483712 1.554248 0.000000 15 C 2.483712 2.872487 2.538489 1.554406 0.000000 16 H 2.184548 3.342794 3.685339 3.499239 2.194616 17 H 1.086795 2.144295 3.437164 3.875431 3.324805 18 H 2.144295 1.086795 2.281285 3.324805 3.875432 19 H 3.342794 2.184548 1.094182 2.194616 3.499239 20 H 3.865115 3.433138 2.173122 1.094904 2.203836 21 H 2.762560 3.280605 3.282810 2.197874 1.094598 22 H 3.433138 3.865114 3.289557 2.203836 1.094904 23 H 3.280602 2.762557 2.172726 1.094598 2.197874 16 17 18 19 20 16 H 0.000000 17 H 2.510535 0.000000 18 H 4.300202 2.550583 0.000000 19 H 4.778891 4.300202 2.510534 0.000000 20 H 4.190432 4.902116 4.245974 2.512619 0.000000 21 H 2.500051 3.338663 4.136079 4.173500 2.931827 22 H 2.512618 4.245974 4.902116 4.190430 2.353362 23 H 4.173498 4.136076 3.338659 2.500051 1.759551 21 22 23 21 H 0.000000 22 H 1.759551 0.000000 23 H 2.336909 2.931829 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 0.428504 -0.777639 -0.824976 2 6 0 0.428503 0.777638 -0.824978 3 1 0 0.403250 -1.185733 -1.840256 4 1 0 0.403251 1.185730 -1.840258 5 8 0 1.684385 -1.145208 -0.254692 6 8 0 1.684384 1.145208 -0.254692 7 6 0 2.292408 0.000001 0.305529 8 1 0 3.359508 0.000001 0.050764 9 1 0 2.177568 0.000001 1.402292 10 6 0 -0.797908 -1.295749 -0.028556 11 6 0 -2.018525 -0.669824 -0.669674 12 6 0 -2.018525 0.669821 -0.669676 13 6 0 -0.797909 1.295749 -0.028560 14 6 0 -0.701689 0.777205 1.433473 15 6 0 -0.701687 -0.777201 1.433475 16 1 0 -0.821892 -2.389446 -0.050626 17 1 0 -2.823892 -1.275293 -1.076999 18 1 0 -2.823893 1.275289 -1.077003 19 1 0 -0.821893 2.389446 -0.050632 20 1 0 0.207675 1.176684 1.894220 21 1 0 -1.548267 -1.168453 2.006511 22 1 0 0.207678 -1.176678 1.894221 23 1 0 -1.548271 1.168456 2.006505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116707 1.1810111 1.0819972 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 676.8605571996 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= 7.25D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000262 0.000000 Ang= 0.03 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=164758057. 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) = -500.584878281 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.000231831 0.000234033 -0.000080160 2 6 -0.000232008 -0.000233783 -0.000080435 3 1 -0.000024007 0.000035311 0.000095128 4 1 -0.000024030 -0.000035421 0.000095087 5 8 0.000234274 -0.000115922 -0.000024827 6 8 0.000234392 0.000115864 -0.000024767 7 6 0.000116005 -0.000000229 0.000182094 8 1 -0.000106658 -0.000000003 0.000065569 9 1 -0.000002510 0.000000086 -0.000137850 10 6 0.000152171 -0.000079764 0.000071354 11 6 -0.000066003 0.000172639 -0.000041982 12 6 -0.000066107 -0.000172506 -0.000042234 13 6 0.000152159 0.000079568 0.000071411 14 6 0.000002877 0.000032175 0.000009781 15 6 0.000002924 -0.000032254 0.000009736 16 1 -0.000019911 0.000079365 -0.000027397 17 1 -0.000030059 -0.000069268 -0.000015194 18 1 -0.000030018 0.000069291 -0.000015100 19 1 -0.000019952 -0.000079321 -0.000027490 20 1 -0.000060113 0.000002797 -0.000020496 21 1 0.000039249 0.000002977 -0.000020915 22 1 -0.000060135 -0.000002672 -0.000020457 23 1 0.000039292 -0.000002963 -0.000020858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234392 RMS 0.000097280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243175 RMS 0.000044151 Search for a local minimum. Step number 6 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 6 DE= -3.92D-06 DEPred=-2.83D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 8.4853D-01 8.3920D-02 Trust test= 1.38D+00 RLast= 2.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00345 0.00365 0.00616 0.01128 0.01610 Eigenvalues --- 0.01827 0.01986 0.02954 0.03134 0.03612 Eigenvalues --- 0.04184 0.04418 0.04650 0.04931 0.04982 Eigenvalues --- 0.05193 0.05299 0.05809 0.06549 0.06778 Eigenvalues --- 0.07416 0.07646 0.07763 0.07817 0.08178 Eigenvalues --- 0.08614 0.08832 0.09489 0.10268 0.10480 Eigenvalues --- 0.11817 0.12079 0.12224 0.15417 0.15988 Eigenvalues --- 0.16316 0.19031 0.22221 0.24194 0.24636 Eigenvalues --- 0.25790 0.25999 0.27810 0.27838 0.28784 Eigenvalues --- 0.30620 0.32303 0.32907 0.32929 0.32940 Eigenvalues --- 0.33145 0.33179 0.33299 0.33383 0.33811 Eigenvalues --- 0.34541 0.35881 0.36121 0.36215 0.37530 Eigenvalues --- 0.39378 0.46301 0.52348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-5.89860254D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.65908 -0.82753 0.12648 0.03798 0.00398 Iteration 1 RMS(Cart)= 0.00196683 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000597 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 2.93905 -0.00016 0.00032 -0.00042 -0.00010 2.93895 R2 2.06834 -0.00010 -0.00015 -0.00010 -0.00025 2.06809 R3 2.69746 0.00024 0.00015 0.00037 0.00053 2.69799 R4 2.93170 -0.00003 0.00014 -0.00022 -0.00007 2.93163 R5 2.06834 -0.00010 -0.00015 -0.00010 -0.00025 2.06809 R6 2.69746 0.00024 0.00016 0.00037 0.00053 2.69799 R7 2.93170 -0.00003 0.00014 -0.00022 -0.00007 2.93163 R8 2.66916 0.00004 0.00048 -0.00012 0.00036 2.66953 R9 2.66916 0.00004 0.00048 -0.00011 0.00037 2.66953 R10 2.07320 -0.00012 -0.00048 -0.00006 -0.00054 2.07266 R11 2.08391 -0.00014 -0.00045 -0.00001 -0.00046 2.08346 R12 2.86137 0.00010 -0.00018 0.00039 0.00021 2.86158 R13 2.93710 -0.00004 0.00003 -0.00014 -0.00010 2.93700 R14 2.06770 -0.00008 -0.00004 -0.00008 -0.00012 2.06759 R15 2.53156 -0.00010 0.00000 -0.00007 -0.00007 2.53149 R16 2.05375 0.00007 0.00001 0.00010 0.00010 2.05385 R17 2.86137 0.00010 -0.00018 0.00039 0.00021 2.86158 R18 2.05375 0.00007 0.00001 0.00010 0.00010 2.05385 R19 2.93710 -0.00004 0.00004 -0.00014 -0.00010 2.93700 R20 2.06770 -0.00008 -0.00004 -0.00008 -0.00012 2.06759 R21 2.93740 0.00002 -0.00021 0.00012 -0.00009 2.93731 R22 2.06907 -0.00006 -0.00008 0.00003 -0.00005 2.06902 R23 2.06849 -0.00004 0.00004 -0.00009 -0.00005 2.06844 R24 2.06849 -0.00004 0.00004 -0.00009 -0.00005 2.06844 R25 2.06907 -0.00006 -0.00008 0.00003 -0.00005 2.06902 A1 1.95288 -0.00001 0.00015 -0.00005 0.00011 1.95298 A2 1.83123 0.00001 -0.00004 -0.00014 -0.00018 1.83106 A3 1.91130 0.00002 -0.00013 0.00011 -0.00002 1.91129 A4 1.87013 -0.00001 -0.00060 0.00018 -0.00042 1.86971 A5 1.91074 -0.00002 0.00003 -0.00041 -0.00038 1.91036 A6 1.98715 0.00001 0.00059 0.00032 0.00091 1.98806 A7 1.95288 -0.00001 0.00015 -0.00005 0.00011 1.95298 A8 1.83123 0.00001 -0.00004 -0.00014 -0.00018 1.83106 A9 1.91130 0.00002 -0.00013 0.00011 -0.00002 1.91129 A10 1.87013 -0.00001 -0.00060 0.00018 -0.00042 1.86971 A11 1.91074 -0.00002 0.00003 -0.00041 -0.00038 1.91036 A12 1.98714 0.00001 0.00059 0.00032 0.00091 1.98806 A13 1.90542 -0.00001 -0.00068 -0.00027 -0.00097 1.90445 A14 1.90542 -0.00001 -0.00068 -0.00027 -0.00097 1.90445 A15 1.89100 -0.00002 -0.00036 -0.00048 -0.00085 1.89015 A16 1.90350 0.00001 -0.00029 0.00006 -0.00022 1.90328 A17 1.92799 0.00001 -0.00007 0.00040 0.00034 1.92832 A18 1.90350 0.00001 -0.00029 0.00006 -0.00022 1.90328 A19 1.92799 0.00001 -0.00007 0.00040 0.00034 1.92832 A20 1.90948 -0.00001 0.00105 -0.00046 0.00059 1.91008 A21 1.85652 0.00000 -0.00022 0.00001 -0.00021 1.85631 A22 1.89921 0.00000 0.00053 -0.00016 0.00037 1.89958 A23 1.91855 0.00001 -0.00003 0.00002 -0.00001 1.91855 A24 1.88628 0.00002 -0.00010 0.00006 -0.00004 1.88624 A25 1.96816 -0.00003 -0.00008 -0.00007 -0.00015 1.96801 A26 1.93244 0.00001 -0.00008 0.00013 0.00005 1.93249 A27 1.99696 -0.00001 -0.00003 -0.00004 -0.00007 1.99689 A28 2.12442 -0.00003 -0.00018 0.00000 -0.00018 2.12424 A29 2.16170 0.00005 0.00021 0.00004 0.00025 2.16195 A30 1.99696 -0.00001 -0.00003 -0.00004 -0.00007 1.99689 A31 2.16170 0.00005 0.00021 0.00004 0.00025 2.16195 A32 2.12442 -0.00003 -0.00018 0.00000 -0.00018 2.12424 A33 1.85652 0.00000 -0.00022 0.00001 -0.00021 1.85631 A34 1.89921 0.00000 0.00053 -0.00016 0.00037 1.89958 A35 1.91855 0.00001 -0.00003 0.00002 -0.00001 1.91855 A36 1.88628 0.00002 -0.00010 0.00006 -0.00004 1.88624 A37 1.96816 -0.00003 -0.00008 -0.00007 -0.00015 1.96801 A38 1.93244 0.00001 -0.00008 0.00013 0.00005 1.93249 A39 1.91095 -0.00002 -0.00002 0.00001 -0.00001 1.91094 A40 1.90237 0.00000 0.00002 0.00006 0.00008 1.90245 A41 1.90214 0.00000 0.00006 -0.00022 -0.00016 1.90199 A42 1.94427 0.00001 0.00022 0.00006 0.00028 1.94455 A43 1.93632 0.00002 0.00008 0.00002 0.00010 1.93642 A44 1.86674 -0.00001 -0.00037 0.00007 -0.00029 1.86645 A45 1.91095 -0.00002 -0.00002 0.00001 -0.00001 1.91094 A46 1.90214 0.00000 0.00006 -0.00022 -0.00016 1.90199 A47 1.90237 0.00000 0.00002 0.00006 0.00008 1.90245 A48 1.93632 0.00002 0.00008 0.00002 0.00010 1.93642 A49 1.94427 0.00001 0.00022 0.00006 0.00028 1.94455 A50 1.86674 -0.00001 -0.00037 0.00007 -0.00029 1.86645 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02192 0.00000 0.00066 -0.00011 0.00055 -2.02137 D3 2.12187 -0.00002 0.00005 -0.00047 -0.00043 2.12145 D4 2.02191 0.00000 -0.00066 0.00011 -0.00055 2.02136 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.13940 -0.00003 -0.00061 -0.00036 -0.00098 -2.14037 D7 -2.12187 0.00002 -0.00005 0.00047 0.00043 -2.12145 D8 2.13939 0.00003 0.00061 0.00036 0.00097 2.14037 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.19515 0.00002 0.00285 0.00208 0.00493 0.20008 D11 2.27352 0.00002 0.00272 0.00205 0.00476 2.27828 D12 -1.89434 -0.00001 0.00270 0.00186 0.00456 -1.88979 D13 0.97500 0.00001 0.00025 -0.00003 0.00022 0.97522 D14 -1.05334 -0.00001 0.00022 -0.00002 0.00020 -1.05314 D15 3.11090 -0.00002 0.00000 -0.00009 -0.00009 3.11080 D16 -1.17205 0.00002 0.00013 0.00022 0.00035 -1.17170 D17 3.08280 0.00001 0.00010 0.00023 0.00033 3.08312 D18 0.96385 -0.00001 -0.00012 0.00016 0.00004 0.96389 D19 3.01860 0.00004 0.00049 0.00008 0.00056 3.01916 D20 0.99026 0.00002 0.00046 0.00008 0.00054 0.99079 D21 -1.12869 0.00001 0.00024 0.00001 0.00025 -1.12844 D22 -0.19515 -0.00002 -0.00284 -0.00209 -0.00493 -0.20007 D23 -2.27352 -0.00002 -0.00271 -0.00205 -0.00476 -2.27828 D24 1.89435 0.00001 -0.00269 -0.00186 -0.00455 1.88979 D25 -0.97500 -0.00001 -0.00025 0.00003 -0.00022 -0.97522 D26 1.05334 0.00001 -0.00022 0.00002 -0.00020 1.05315 D27 -3.11089 0.00002 0.00000 0.00009 0.00009 -3.11080 D28 1.17205 -0.00002 -0.00013 -0.00022 -0.00035 1.17170 D29 -3.08280 -0.00001 -0.00010 -0.00023 -0.00032 -3.08312 D30 -0.96385 0.00001 0.00012 -0.00016 -0.00004 -0.96388 D31 -3.01860 -0.00004 -0.00049 -0.00008 -0.00056 -3.01915 D32 -0.99026 -0.00002 -0.00046 -0.00008 -0.00053 -0.99079 D33 1.12869 -0.00001 -0.00024 -0.00001 -0.00025 1.12845 D34 -0.32585 -0.00003 -0.00478 -0.00346 -0.00824 -0.33409 D35 -2.39575 -0.00003 -0.00407 -0.00330 -0.00737 -2.40312 D36 1.78822 -0.00003 -0.00514 -0.00302 -0.00817 1.78006 D37 0.32584 0.00003 0.00478 0.00346 0.00824 0.33409 D38 2.39575 0.00003 0.00407 0.00330 0.00736 2.40311 D39 -1.78823 0.00003 0.00514 0.00302 0.00816 -1.78006 D40 -1.02906 0.00001 -0.00034 0.00013 -0.00021 -1.02927 D41 2.12756 0.00000 -0.00058 0.00016 -0.00041 2.12715 D42 1.00795 0.00002 0.00012 -0.00002 0.00009 1.00804 D43 -2.11863 0.00001 -0.00012 0.00001 -0.00011 -2.11873 D44 -3.13328 0.00002 -0.00011 0.00013 0.00003 -3.13325 D45 0.02333 0.00001 -0.00035 0.00017 -0.00017 0.02316 D46 1.05312 -0.00001 -0.00015 -0.00004 -0.00019 1.05293 D47 -3.10922 0.00000 -0.00003 -0.00015 -0.00019 -3.10940 D48 -1.07765 -0.00001 -0.00043 -0.00015 -0.00058 -1.07823 D49 -0.95601 -0.00002 -0.00011 -0.00001 -0.00012 -0.95613 D50 1.16483 -0.00001 0.00001 -0.00012 -0.00011 1.16472 D51 -3.08679 -0.00002 -0.00039 -0.00012 -0.00050 -3.08729 D52 -3.11962 0.00000 0.00011 -0.00004 0.00007 -3.11956 D53 -0.99877 0.00001 0.00023 -0.00015 0.00007 -0.99870 D54 1.03279 0.00000 -0.00017 -0.00015 -0.00032 1.03247 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12621 -0.00001 -0.00024 0.00004 -0.00020 -3.12641 D57 3.12621 0.00001 0.00024 -0.00004 0.00020 3.12641 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02906 -0.00001 0.00034 -0.00013 0.00021 1.02927 D60 -1.00795 -0.00002 -0.00012 0.00002 -0.00009 -1.00804 D61 3.13328 -0.00002 0.00011 -0.00013 -0.00003 3.13325 D62 -2.12756 0.00000 0.00057 -0.00016 0.00041 -2.12715 D63 2.11863 -0.00001 0.00012 -0.00001 0.00011 2.11873 D64 -0.02333 -0.00001 0.00035 -0.00017 0.00017 -0.02316 D65 -1.05312 0.00001 0.00015 0.00004 0.00019 -1.05293 D66 1.07766 0.00001 0.00043 0.00015 0.00058 1.07823 D67 3.10922 0.00000 0.00003 0.00015 0.00018 3.10940 D68 0.95602 0.00002 0.00011 0.00000 0.00012 0.95613 D69 3.08679 0.00002 0.00039 0.00012 0.00050 3.08730 D70 -1.16483 0.00001 -0.00001 0.00011 0.00011 -1.16472 D71 3.11962 0.00000 -0.00011 0.00004 -0.00007 3.11956 D72 -1.03279 0.00000 0.00017 0.00015 0.00032 -1.03247 D73 0.99878 -0.00001 -0.00023 0.00015 -0.00008 0.99870 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.10012 0.00000 -0.00011 0.00026 0.00014 -2.09998 D76 2.10548 0.00000 0.00016 0.00011 0.00027 2.10575 D77 -2.10548 0.00000 -0.00016 -0.00011 -0.00027 -2.10575 D78 2.07758 0.00000 -0.00027 0.00014 -0.00013 2.07746 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.10012 0.00000 0.00011 -0.00025 -0.00014 2.09997 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07759 0.00000 0.00027 -0.00014 0.00013 -2.07746 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.015927 0.001800 NO RMS Displacement 0.001968 0.001200 NO Predicted change in Energy=-1.240289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422070 -0.777131 -0.801390 2 6 0 0.422487 0.778094 -0.800231 3 1 0 0.407331 -1.184522 -1.817016 4 1 0 0.407970 1.187007 -1.815249 5 8 0 1.672442 -1.145300 -0.218821 6 8 0 1.673053 1.144725 -0.217110 7 6 0 2.270997 -0.000875 0.353551 8 1 0 3.342049 -0.000985 0.117261 9 1 0 2.136666 -0.001656 1.447854 10 6 0 -0.813055 -1.295456 -0.018771 11 6 0 -2.026363 -0.668762 -0.673135 12 6 0 -2.026004 0.670845 -0.672137 13 6 0 -0.812361 1.295914 -0.016842 14 6 0 -0.732843 0.776296 1.445755 15 6 0 -0.733258 -0.778060 1.444598 16 1 0 -0.837149 -2.389064 -0.041989 17 1 0 -2.827097 -1.273964 -1.090028 18 1 0 -2.826414 1.277095 -1.088128 19 1 0 -0.835870 2.389568 -0.038431 20 1 0 0.171108 1.175456 1.917250 21 1 0 -1.586407 -1.169591 2.007563 22 1 0 0.170480 -1.178404 1.915496 23 1 0 -1.585784 1.167445 2.009301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555226 0.000000 3 H 1.094386 2.210418 0.000000 4 H 2.210418 1.094386 2.371530 0.000000 5 O 1.427713 2.366405 2.038693 3.096308 0.000000 6 O 2.366405 1.427713 3.096312 2.038694 2.290026 7 C 2.314085 2.314086 3.096067 3.096066 1.412653 8 H 3.157942 3.157942 3.708741 3.708738 2.051828 9 H 2.932627 2.932628 3.879324 3.879324 2.073942 10 C 1.551350 2.537096 2.176082 3.298614 2.498051 11 C 2.454184 2.847177 2.738127 3.267151 3.756946 12 C 2.847176 2.454185 3.267148 2.738130 4.145164 13 C 2.537096 1.551350 3.298612 2.176083 3.489208 14 C 2.965910 2.525716 3.973724 3.479121 3.499820 15 C 2.525717 2.965909 3.479121 3.973725 2.947748 16 H 2.181891 3.491777 2.479994 4.181273 2.806467 17 H 3.299582 3.854182 3.316329 4.128919 4.584910 18 H 3.854182 3.299583 4.128916 3.316332 5.182991 19 H 3.491776 2.181891 4.181272 2.479994 4.338140 20 H 3.356573 2.757860 4.423804 3.740025 3.493239 21 H 3.475373 3.963942 4.313075 4.913754 3.946830 22 H 2.757859 3.356571 3.740024 4.423802 2.610038 23 H 3.963942 3.475372 4.913752 4.313075 4.574861 6 7 8 9 10 6 O 0.000000 7 C 1.412653 0.000000 8 H 2.051829 1.096807 0.000000 9 H 2.073941 1.102518 1.795390 0.000000 10 C 3.489206 3.365403 4.354199 3.539175 0.000000 11 C 4.145163 4.468496 5.467220 4.719580 1.514284 12 C 3.756946 4.468497 5.467221 4.719582 2.400932 13 C 2.498049 3.365405 4.354200 3.539179 2.591372 14 C 2.947744 3.289371 4.355893 2.973095 2.538392 15 C 3.499815 3.289369 4.355892 2.973092 1.554193 16 H 4.338138 3.939602 4.816012 4.094255 1.094119 17 H 5.182991 5.449334 6.413765 5.718265 2.281320 18 H 4.584910 5.449334 6.413766 5.718267 3.437319 19 H 2.806467 3.939605 4.816014 4.094260 3.685147 20 H 2.610034 2.870270 3.831298 2.338664 3.289706 21 H 4.574856 4.356744 5.406344 3.941906 2.172543 22 H 3.493231 2.870265 3.831294 2.338657 2.173115 23 H 3.946827 4.356746 5.406346 3.941910 3.282692 11 12 13 14 15 11 C 0.000000 12 C 1.339607 0.000000 13 C 2.400932 1.514284 0.000000 14 C 2.872470 2.483719 1.554193 0.000000 15 C 2.483719 2.872471 2.538392 1.554357 0.000000 16 H 2.184494 3.342679 3.685147 3.499110 2.194554 17 H 1.086850 2.144449 3.437319 3.875521 3.324817 18 H 2.144449 1.086850 2.281320 3.324817 3.875522 19 H 3.342679 2.184494 1.094119 2.194554 3.499110 20 H 3.865244 3.433200 2.173116 1.094880 2.203974 21 H 2.762341 3.280433 3.282694 2.197880 1.094573 22 H 3.433200 3.865244 3.289705 2.203974 1.094880 23 H 3.280431 2.762339 2.172542 1.094573 2.197880 16 17 18 19 20 16 H 0.000000 17 H 2.510324 0.000000 18 H 4.300268 2.551060 0.000000 19 H 4.778633 4.300268 2.510324 0.000000 20 H 4.190585 4.902307 4.245912 2.512520 0.000000 21 H 2.499833 3.338453 4.136084 4.173369 2.931938 22 H 2.512520 4.245912 4.902306 4.190584 2.353862 23 H 4.173368 4.136081 3.338451 2.499832 1.759320 21 22 23 21 H 0.000000 22 H 1.759319 0.000000 23 H 2.337037 2.931940 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 0.428514 -0.777615 -0.825245 2 6 0 0.428513 0.777611 -0.825248 3 1 0 0.402480 -1.185769 -1.840338 4 1 0 0.402483 1.185761 -1.840344 5 8 0 1.685452 -1.145013 -0.256484 6 8 0 1.685449 1.145013 -0.256484 7 6 0 2.290081 0.000001 0.308276 8 1 0 3.358412 0.000001 0.059972 9 1 0 2.168051 0.000001 1.404020 10 6 0 -0.797599 -1.295686 -0.028416 11 6 0 -2.018355 -0.669807 -0.669577 12 6 0 -2.018355 0.669801 -0.669581 13 6 0 -0.797601 1.295686 -0.028424 14 6 0 -0.701516 0.777182 1.433574 15 6 0 -0.701514 -0.777174 1.433578 16 1 0 -0.821650 -2.389317 -0.050548 17 1 0 -2.823553 -1.275535 -1.076999 18 1 0 -2.823555 1.275525 -1.077006 19 1 0 -0.821653 2.389316 -0.050562 20 1 0 0.207563 1.176937 1.894588 21 1 0 -1.548177 -1.168514 2.006382 22 1 0 0.207567 -1.176924 1.894593 23 1 0 -1.548182 1.168523 2.006373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112532 1.1810975 1.0822792 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 676.8687190790 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000076 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=164758057. 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) = -500.584879966 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.000132204 0.000187205 -0.000046851 2 6 -0.000132241 -0.000187066 -0.000046997 3 1 0.000012373 0.000014379 0.000037167 4 1 0.000012334 -0.000014394 0.000037182 5 8 0.000142786 -0.000039973 0.000051396 6 8 0.000142903 0.000039777 0.000051240 7 6 -0.000092309 0.000000098 -0.000121136 8 1 -0.000002420 0.000000004 0.000054825 9 1 0.000027034 -0.000000031 -0.000016734 10 6 0.000127454 -0.000057278 0.000060548 11 6 -0.000048582 0.000095727 -0.000030212 12 6 -0.000048594 -0.000095617 -0.000030383 13 6 0.000127338 0.000057082 0.000060674 14 6 -0.000019502 0.000062223 0.000016021 15 6 -0.000019454 -0.000062272 0.000015986 16 1 -0.000016585 0.000039084 -0.000019500 17 1 -0.000012102 -0.000033248 -0.000003840 18 1 -0.000012079 0.000033245 -0.000003798 19 1 -0.000016591 -0.000039049 -0.000019564 20 1 -0.000034312 -0.000006932 -0.000017912 21 1 0.000014519 0.000016619 -0.000005137 22 1 -0.000034319 0.000007032 -0.000017883 23 1 0.000014554 -0.000016613 -0.000005092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187205 RMS 0.000063772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114516 RMS 0.000023974 Search for a local minimum. Step number 7 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 6 7 DE= -1.69D-06 DEPred=-1.24D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.8984D-02 Trust test= 1.36D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00333 0.00365 0.00617 0.01128 0.01610 Eigenvalues --- 0.01827 0.01986 0.02945 0.03133 0.03612 Eigenvalues --- 0.04184 0.04417 0.04607 0.04931 0.04979 Eigenvalues --- 0.05195 0.05230 0.05840 0.06549 0.06742 Eigenvalues --- 0.07453 0.07646 0.07764 0.07834 0.08170 Eigenvalues --- 0.08606 0.08849 0.09552 0.10259 0.10968 Eigenvalues --- 0.11810 0.12145 0.12220 0.14964 0.15988 Eigenvalues --- 0.16320 0.19028 0.21049 0.24194 0.24729 Eigenvalues --- 0.25790 0.26083 0.27809 0.27828 0.28660 Eigenvalues --- 0.30584 0.32884 0.32907 0.32929 0.33048 Eigenvalues --- 0.33145 0.33154 0.33299 0.33395 0.33816 Eigenvalues --- 0.34225 0.35993 0.36106 0.36215 0.36370 Eigenvalues --- 0.39364 0.40953 0.51155 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.87531125D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23049 -0.17814 -0.23667 0.16196 0.02236 Iteration 1 RMS(Cart)= 0.00031107 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93895 -0.00011 -0.00047 -0.00010 -0.00056 2.93839 R2 2.06809 -0.00004 -0.00016 0.00003 -0.00014 2.06796 R3 2.69799 0.00011 0.00034 0.00004 0.00038 2.69836 R4 2.93163 0.00000 -0.00006 -0.00004 -0.00009 2.93153 R5 2.06809 -0.00004 -0.00016 0.00003 -0.00014 2.06796 R6 2.69799 0.00011 0.00034 0.00004 0.00038 2.69836 R7 2.93163 0.00000 -0.00006 -0.00003 -0.00009 2.93153 R8 2.66953 -0.00005 0.00013 -0.00018 -0.00005 2.66948 R9 2.66953 -0.00005 0.00013 -0.00018 -0.00005 2.66948 R10 2.07266 -0.00001 -0.00021 0.00010 -0.00010 2.07256 R11 2.08346 -0.00002 -0.00027 0.00017 -0.00010 2.08336 R12 2.86158 0.00006 0.00017 0.00014 0.00031 2.86189 R13 2.93700 -0.00001 -0.00005 -0.00003 -0.00007 2.93693 R14 2.06759 -0.00004 -0.00012 0.00000 -0.00012 2.06747 R15 2.53149 -0.00006 -0.00004 -0.00004 -0.00009 2.53140 R16 2.05385 0.00003 0.00009 -0.00001 0.00008 2.05393 R17 2.86158 0.00006 0.00017 0.00014 0.00031 2.86189 R18 2.05385 0.00003 0.00009 -0.00001 0.00008 2.05393 R19 2.93700 -0.00001 -0.00005 -0.00003 -0.00007 2.93693 R20 2.06759 -0.00004 -0.00012 0.00000 -0.00012 2.06747 R21 2.93731 0.00003 0.00001 0.00010 0.00011 2.93742 R22 2.06902 -0.00004 -0.00011 0.00002 -0.00009 2.06893 R23 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R24 2.06844 -0.00002 -0.00005 0.00000 -0.00006 2.06839 R25 2.06902 -0.00004 -0.00011 0.00002 -0.00009 2.06893 A1 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 A2 1.83106 0.00001 0.00007 0.00003 0.00010 1.83116 A3 1.91129 0.00001 0.00005 0.00004 0.00009 1.91138 A4 1.86971 -0.00001 -0.00008 -0.00027 -0.00035 1.86935 A5 1.91036 -0.00001 -0.00009 0.00001 -0.00009 1.91027 A6 1.98806 0.00000 0.00015 0.00010 0.00025 1.98831 A7 1.95298 0.00000 -0.00010 0.00011 0.00001 1.95299 A8 1.83106 0.00001 0.00007 0.00003 0.00010 1.83116 A9 1.91129 0.00001 0.00005 0.00004 0.00009 1.91138 A10 1.86971 -0.00001 -0.00008 -0.00027 -0.00035 1.86935 A11 1.91036 -0.00001 -0.00009 0.00001 -0.00009 1.91027 A12 1.98806 0.00000 0.00015 0.00010 0.00025 1.98831 A13 1.90445 -0.00003 -0.00018 -0.00026 -0.00043 1.90402 A14 1.90445 -0.00003 -0.00018 -0.00026 -0.00043 1.90402 A15 1.89015 0.00004 -0.00009 0.00023 0.00014 1.89029 A16 1.90328 0.00001 0.00008 -0.00003 0.00006 1.90333 A17 1.92832 0.00000 -0.00008 0.00009 0.00001 1.92833 A18 1.90328 0.00001 0.00008 -0.00003 0.00005 1.90334 A19 1.92832 0.00000 -0.00007 0.00009 0.00001 1.92833 A20 1.91008 -0.00004 0.00008 -0.00035 -0.00027 1.90981 A21 1.85631 -0.00001 -0.00009 -0.00006 -0.00015 1.85616 A22 1.89958 0.00002 0.00020 0.00011 0.00031 1.89989 A23 1.91855 0.00000 0.00002 0.00003 0.00005 1.91859 A24 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A25 1.96801 -0.00001 -0.00019 -0.00005 -0.00025 1.96776 A26 1.93249 0.00000 0.00012 0.00006 0.00018 1.93267 A27 1.99689 -0.00001 -0.00006 0.00000 -0.00006 1.99683 A28 2.12424 -0.00002 -0.00017 0.00000 -0.00017 2.12407 A29 2.16195 0.00002 0.00023 0.00000 0.00023 2.16218 A30 1.99689 -0.00001 -0.00006 0.00000 -0.00006 1.99683 A31 2.16195 0.00002 0.00023 0.00000 0.00023 2.16218 A32 2.12424 -0.00002 -0.00017 0.00000 -0.00017 2.12407 A33 1.85631 -0.00001 -0.00009 -0.00006 -0.00015 1.85616 A34 1.89958 0.00002 0.00020 0.00011 0.00031 1.89989 A35 1.91855 0.00000 0.00002 0.00003 0.00005 1.91859 A36 1.88624 0.00000 -0.00005 -0.00008 -0.00013 1.88611 A37 1.96801 -0.00001 -0.00019 -0.00005 -0.00025 1.96776 A38 1.93249 0.00000 0.00012 0.00006 0.00018 1.93267 A39 1.91094 -0.00001 -0.00004 0.00000 -0.00004 1.91090 A40 1.90245 0.00000 -0.00004 0.00005 0.00001 1.90246 A41 1.90199 0.00001 0.00004 0.00001 0.00005 1.90203 A42 1.94455 0.00000 0.00012 -0.00004 0.00008 1.94463 A43 1.93642 0.00000 0.00002 -0.00009 -0.00007 1.93634 A44 1.86645 0.00000 -0.00011 0.00008 -0.00003 1.86642 A45 1.91094 -0.00001 -0.00004 0.00000 -0.00004 1.91090 A46 1.90199 0.00001 0.00004 0.00001 0.00005 1.90203 A47 1.90245 0.00000 -0.00004 0.00005 0.00001 1.90246 A48 1.93642 0.00000 0.00002 -0.00009 -0.00007 1.93634 A49 1.94455 0.00000 0.00012 -0.00004 0.00008 1.94463 A50 1.86645 0.00000 -0.00011 0.00008 -0.00003 1.86641 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02137 0.00001 0.00010 0.00026 0.00036 -2.02101 D3 2.12145 0.00000 -0.00015 0.00010 -0.00004 2.12140 D4 2.02136 -0.00001 -0.00010 -0.00026 -0.00036 2.02100 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.14037 -0.00002 -0.00025 -0.00015 -0.00040 -2.14078 D7 -2.12145 0.00000 0.00015 -0.00010 0.00004 -2.12141 D8 2.14037 0.00002 0.00025 0.00015 0.00040 2.14077 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 0.20008 0.00000 0.00044 0.00034 0.00078 0.20086 D11 2.27828 -0.00001 0.00033 0.00035 0.00067 2.27896 D12 -1.88979 -0.00002 0.00025 0.00022 0.00047 -1.88932 D13 0.97522 0.00001 0.00010 0.00002 0.00011 0.97533 D14 -1.05314 0.00000 0.00010 0.00009 0.00019 -1.05295 D15 3.11080 -0.00001 -0.00018 -0.00007 -0.00025 3.11056 D16 -1.17170 0.00001 0.00025 -0.00014 0.00010 -1.17159 D17 3.08312 0.00000 0.00025 -0.00007 0.00018 3.08331 D18 0.96389 -0.00001 -0.00003 -0.00023 -0.00026 0.96363 D19 3.01916 0.00003 0.00031 0.00014 0.00045 3.01961 D20 0.99079 0.00002 0.00032 0.00021 0.00053 0.99132 D21 -1.12844 0.00000 0.00004 0.00005 0.00009 -1.12835 D22 -0.20007 0.00000 -0.00044 -0.00034 -0.00079 -0.20086 D23 -2.27828 0.00001 -0.00033 -0.00035 -0.00067 -2.27895 D24 1.88979 0.00002 -0.00025 -0.00022 -0.00047 1.88932 D25 -0.97522 -0.00001 -0.00010 -0.00002 -0.00011 -0.97533 D26 1.05315 0.00000 -0.00010 -0.00009 -0.00019 1.05295 D27 -3.11080 0.00001 0.00018 0.00007 0.00025 -3.11055 D28 1.17170 -0.00001 -0.00025 0.00014 -0.00010 1.17160 D29 -3.08312 0.00000 -0.00025 0.00007 -0.00018 -3.08330 D30 -0.96388 0.00001 0.00003 0.00023 0.00026 -0.96363 D31 -3.01915 -0.00003 -0.00031 -0.00014 -0.00045 -3.01961 D32 -0.99079 -0.00002 -0.00032 -0.00021 -0.00053 -0.99132 D33 1.12845 0.00000 -0.00004 -0.00005 -0.00009 1.12836 D34 -0.33409 0.00000 -0.00073 -0.00063 -0.00137 -0.33546 D35 -2.40312 -0.00004 -0.00083 -0.00072 -0.00155 -2.40467 D36 1.78006 0.00001 -0.00093 -0.00033 -0.00126 1.77880 D37 0.33409 0.00000 0.00073 0.00064 0.00137 0.33546 D38 2.40311 0.00004 0.00083 0.00072 0.00155 2.40466 D39 -1.78006 -0.00001 0.00093 0.00033 0.00126 -1.77880 D40 -1.02927 0.00000 -0.00003 0.00000 -0.00003 -1.02930 D41 2.12715 -0.00001 -0.00002 0.00004 0.00003 2.12718 D42 1.00804 0.00002 0.00012 0.00006 0.00018 1.00822 D43 -2.11873 0.00001 0.00014 0.00010 0.00024 -2.11849 D44 -3.13325 0.00001 0.00012 0.00004 0.00015 -3.13310 D45 0.02316 0.00000 0.00013 0.00008 0.00021 0.02337 D46 1.05293 -0.00002 -0.00016 -0.00011 -0.00027 1.05266 D47 -3.10940 -0.00001 -0.00013 -0.00022 -0.00035 -3.10975 D48 -1.07823 -0.00001 -0.00026 -0.00010 -0.00036 -1.07859 D49 -0.95613 -0.00002 -0.00013 -0.00005 -0.00018 -0.95632 D50 1.16472 -0.00001 -0.00011 -0.00016 -0.00027 1.16446 D51 -3.08729 -0.00001 -0.00023 -0.00004 -0.00027 -3.08757 D52 -3.11956 0.00000 0.00006 0.00003 0.00010 -3.11946 D53 -0.99870 0.00001 0.00009 -0.00007 0.00002 -0.99868 D54 1.03247 0.00001 -0.00004 0.00005 0.00001 1.03248 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 -3.12641 -0.00001 0.00002 0.00004 0.00006 -3.12634 D57 3.12641 0.00001 -0.00002 -0.00004 -0.00006 3.12634 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D59 1.02927 0.00000 0.00003 0.00000 0.00003 1.02930 D60 -1.00804 -0.00002 -0.00012 -0.00006 -0.00018 -1.00822 D61 3.13325 -0.00001 -0.00012 -0.00004 -0.00015 3.13310 D62 -2.12715 0.00001 0.00002 -0.00004 -0.00003 -2.12718 D63 2.11873 -0.00001 -0.00014 -0.00010 -0.00024 2.11849 D64 -0.02316 0.00000 -0.00013 -0.00008 -0.00021 -0.02337 D65 -1.05293 0.00002 0.00016 0.00011 0.00027 -1.05266 D66 1.07823 0.00001 0.00026 0.00010 0.00036 1.07859 D67 3.10940 0.00001 0.00013 0.00022 0.00035 3.10975 D68 0.95613 0.00002 0.00013 0.00005 0.00018 0.95632 D69 3.08730 0.00001 0.00023 0.00004 0.00027 3.08757 D70 -1.16472 0.00001 0.00011 0.00016 0.00026 -1.16446 D71 3.11956 0.00000 -0.00006 -0.00003 -0.00010 3.11946 D72 -1.03247 -0.00001 0.00004 -0.00005 -0.00001 -1.03248 D73 0.99870 -0.00001 -0.00009 0.00007 -0.00002 0.99868 D74 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D75 -2.09998 -0.00001 -0.00004 0.00005 0.00001 -2.09997 D76 2.10575 -0.00001 0.00001 0.00004 0.00004 2.10580 D77 -2.10575 0.00001 -0.00001 -0.00004 -0.00004 -2.10580 D78 2.07746 0.00000 -0.00004 0.00001 -0.00003 2.07742 D79 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D80 2.09997 0.00001 0.00004 -0.00005 -0.00001 2.09996 D81 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D82 -2.07746 0.00000 0.00005 -0.00001 0.00004 -2.07742 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-2.389018D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5552 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0944 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4277 -DE/DX = 0.0001 ! ! R4 R(1,10) 1.5513 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0944 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4277 -DE/DX = 0.0001 ! ! R7 R(2,13) 1.5513 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4127 -DE/DX = 0.0 ! ! R9 R(6,7) 1.4127 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0968 -DE/DX = 0.0 ! ! R11 R(7,9) 1.1025 -DE/DX = 0.0 ! ! R12 R(10,11) 1.5143 -DE/DX = 0.0001 ! ! R13 R(10,15) 1.5542 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0941 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3396 -DE/DX = -0.0001 ! ! R16 R(11,17) 1.0869 -DE/DX = 0.0 ! ! R17 R(12,13) 1.5143 -DE/DX = 0.0001 ! ! R18 R(12,18) 1.0869 -DE/DX = 0.0 ! ! R19 R(13,14) 1.5542 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0941 -DE/DX = 0.0 ! ! R21 R(14,15) 1.5544 -DE/DX = 0.0 ! ! R22 R(14,20) 1.0949 -DE/DX = 0.0 ! ! R23 R(14,23) 1.0946 -DE/DX = 0.0 ! ! R24 R(15,21) 1.0946 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0949 -DE/DX = 0.0 ! ! A1 A(2,1,3) 111.8977 -DE/DX = 0.0 ! ! A2 A(2,1,5) 104.912 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.5087 -DE/DX = 0.0 ! ! A4 A(3,1,5) 107.1262 -DE/DX = 0.0 ! ! A5 A(3,1,10) 109.4554 -DE/DX = 0.0 ! ! A6 A(5,1,10) 113.9075 -DE/DX = 0.0 ! ! A7 A(1,2,4) 111.8977 -DE/DX = 0.0 ! ! A8 A(1,2,6) 104.912 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.5087 -DE/DX = 0.0 ! ! A10 A(4,2,6) 107.1263 -DE/DX = 0.0 ! ! A11 A(4,2,13) 109.4554 -DE/DX = 0.0 ! ! A12 A(6,2,13) 113.9074 -DE/DX = 0.0 ! ! A13 A(1,5,7) 109.117 -DE/DX = 0.0 ! ! A14 A(2,6,7) 109.1171 -DE/DX = 0.0 ! ! A15 A(5,7,6) 108.2976 -DE/DX = 0.0 ! ! A16 A(5,7,8) 109.0499 -DE/DX = 0.0 ! ! A17 A(5,7,9) 110.4847 -DE/DX = 0.0 ! ! A18 A(6,7,8) 109.0499 -DE/DX = 0.0 ! ! A19 A(6,7,9) 110.4847 -DE/DX = 0.0 ! ! A20 A(8,7,9) 109.4393 -DE/DX = 0.0 ! ! A21 A(1,10,11) 106.3585 -DE/DX = 0.0 ! ! A22 A(1,10,15) 108.8378 -DE/DX = 0.0 ! ! A23 A(1,10,16) 109.9246 -DE/DX = 0.0 ! ! A24 A(11,10,15) 108.0736 -DE/DX = 0.0 ! ! A25 A(11,10,16) 112.7585 -DE/DX = 0.0 ! ! A26 A(15,10,16) 110.7235 -DE/DX = 0.0 ! ! A27 A(10,11,12) 114.4135 -DE/DX = 0.0 ! ! A28 A(10,11,17) 121.7098 -DE/DX = 0.0 ! ! A29 A(12,11,17) 123.8708 -DE/DX = 0.0 ! ! A30 A(11,12,13) 114.4135 -DE/DX = 0.0 ! ! A31 A(11,12,18) 123.8708 -DE/DX = 0.0 ! ! A32 A(13,12,18) 121.7098 -DE/DX = 0.0 ! ! A33 A(2,13,12) 106.3585 -DE/DX = 0.0 ! ! A34 A(2,13,14) 108.8378 -DE/DX = 0.0 ! ! A35 A(2,13,19) 109.9246 -DE/DX = 0.0 ! ! A36 A(12,13,14) 108.0736 -DE/DX = 0.0 ! ! A37 A(12,13,19) 112.7585 -DE/DX = 0.0 ! ! A38 A(14,13,19) 110.7235 -DE/DX = 0.0 ! ! A39 A(13,14,15) 109.4885 -DE/DX = 0.0 ! ! A40 A(13,14,20) 109.0026 -DE/DX = 0.0 ! ! A41 A(13,14,23) 108.9757 -DE/DX = 0.0 ! ! A42 A(15,14,20) 111.4144 -DE/DX = 0.0 ! ! A43 A(15,14,23) 110.9484 -DE/DX = 0.0 ! ! A44 A(20,14,23) 106.9396 -DE/DX = 0.0 ! ! A45 A(10,15,14) 109.4885 -DE/DX = 0.0 ! ! A46 A(10,15,21) 108.9758 -DE/DX = 0.0 ! ! A47 A(10,15,22) 109.0025 -DE/DX = 0.0 ! ! A48 A(14,15,21) 110.9484 -DE/DX = 0.0 ! ! A49 A(14,15,22) 111.4144 -DE/DX = 0.0 ! ! A50 A(21,15,22) 106.9396 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -115.8159 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 121.5499 -DE/DX = 0.0 ! ! D4 D(5,1,2,4) 115.8155 -DE/DX = 0.0 ! ! D5 D(5,1,2,6) -0.0002 -DE/DX = 0.0 ! ! D6 D(5,1,2,13) -122.6344 -DE/DX = 0.0 ! ! D7 D(10,1,2,4) -121.5501 -DE/DX = 0.0 ! ! D8 D(10,1,2,6) 122.6341 -DE/DX = 0.0 ! ! D9 D(10,1,2,13) -0.0001 -DE/DX = 0.0 ! ! D10 D(2,1,5,7) 11.4636 -DE/DX = 0.0 ! ! D11 D(3,1,5,7) 130.5361 -DE/DX = 0.0 ! ! D12 D(10,1,5,7) -108.2769 -DE/DX = 0.0 ! ! D13 D(2,1,10,11) 55.876 -DE/DX = 0.0 ! ! D14 D(2,1,10,15) -60.3408 -DE/DX = 0.0 ! ! D15 D(2,1,10,16) 178.2359 -DE/DX = 0.0 ! ! D16 D(3,1,10,11) -67.1333 -DE/DX = 0.0 ! ! D17 D(3,1,10,15) 176.65 -DE/DX = 0.0 ! ! D18 D(3,1,10,16) 55.2267 -DE/DX = 0.0 ! ! D19 D(5,1,10,11) 172.985 -DE/DX = 0.0 ! ! D20 D(5,1,10,15) 56.7682 -DE/DX = 0.0 ! ! D21 D(5,1,10,16) -64.6551 -DE/DX = 0.0 ! ! D22 D(1,2,6,7) -11.4633 -DE/DX = 0.0 ! ! D23 D(4,2,6,7) -130.5357 -DE/DX = 0.0 ! ! D24 D(13,2,6,7) 108.2772 -DE/DX = 0.0 ! ! D25 D(1,2,13,12) -55.8759 -DE/DX = 0.0 ! ! D26 D(1,2,13,14) 60.3409 -DE/DX = 0.0 ! ! D27 D(1,2,13,19) -178.2358 -DE/DX = 0.0 ! ! D28 D(4,2,13,12) 67.1334 -DE/DX = 0.0 ! ! D29 D(4,2,13,14) -176.6498 -DE/DX = 0.0 ! ! D30 D(4,2,13,19) -55.2265 -DE/DX = 0.0 ! ! D31 D(6,2,13,12) -172.9848 -DE/DX = 0.0 ! ! D32 D(6,2,13,14) -56.768 -DE/DX = 0.0 ! ! D33 D(6,2,13,19) 64.6552 -DE/DX = 0.0 ! ! D34 D(1,5,7,6) -19.1419 -DE/DX = 0.0 ! ! D35 D(1,5,7,8) -137.6885 -DE/DX = 0.0 ! ! D36 D(1,5,7,9) 101.9898 -DE/DX = 0.0 ! ! D37 D(2,6,7,5) 19.1418 -DE/DX = 0.0 ! ! D38 D(2,6,7,8) 137.6883 -DE/DX = 0.0 ! ! D39 D(2,6,7,9) -101.99 -DE/DX = 0.0 ! ! D40 D(1,10,11,12) -58.9726 -DE/DX = 0.0 ! ! D41 D(1,10,11,17) 121.8766 -DE/DX = 0.0 ! ! D42 D(15,10,11,12) 57.7563 -DE/DX = 0.0 ! ! D43 D(15,10,11,17) -121.3945 -DE/DX = 0.0 ! ! D44 D(16,10,11,12) -179.5222 -DE/DX = 0.0 ! ! D45 D(16,10,11,17) 1.327 -DE/DX = 0.0 ! ! D46 D(1,10,15,14) 60.3283 -DE/DX = 0.0 ! ! D47 D(1,10,15,21) -178.1555 -DE/DX = 0.0 ! ! D48 D(1,10,15,22) -61.7782 -DE/DX = 0.0 ! ! D49 D(11,10,15,14) -54.7823 -DE/DX = 0.0 ! ! D50 D(11,10,15,21) 66.7338 -DE/DX = 0.0 ! ! D51 D(11,10,15,22) -176.8889 -DE/DX = 0.0 ! ! D52 D(16,10,15,14) -178.7374 -DE/DX = 0.0 ! ! D53 D(16,10,15,21) -57.2213 -DE/DX = 0.0 ! ! D54 D(16,10,15,22) 59.156 -DE/DX = 0.0 ! ! D55 D(10,11,12,13) 0.0 -DE/DX = 0.0 ! ! D56 D(10,11,12,18) -179.1299 -DE/DX = 0.0 ! ! D57 D(17,11,12,13) 179.1299 -DE/DX = 0.0 ! ! D58 D(17,11,12,18) 0.0 -DE/DX = 0.0 ! ! D59 D(11,12,13,2) 58.9726 -DE/DX = 0.0 ! ! D60 D(11,12,13,14) -57.7563 -DE/DX = 0.0 ! ! D61 D(11,12,13,19) 179.5223 -DE/DX = 0.0 ! ! D62 D(18,12,13,2) -121.8767 -DE/DX = 0.0 ! ! D63 D(18,12,13,14) 121.3944 -DE/DX = 0.0 ! ! D64 D(18,12,13,19) -1.327 -DE/DX = 0.0 ! ! D65 D(2,13,14,15) -60.3283 -DE/DX = 0.0 ! ! D66 D(2,13,14,20) 61.7783 -DE/DX = 0.0 ! ! D67 D(2,13,14,23) 178.1556 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 54.7824 -DE/DX = 0.0 ! ! D69 D(12,13,14,20) 176.889 -DE/DX = 0.0 ! ! D70 D(12,13,14,23) -66.7337 -DE/DX = 0.0 ! ! D71 D(19,13,14,15) 178.7375 -DE/DX = 0.0 ! ! D72 D(19,13,14,20) -59.156 -DE/DX = 0.0 ! ! D73 D(19,13,14,23) 57.2214 -DE/DX = 0.0 ! ! D74 D(13,14,15,10) -0.0001 -DE/DX = 0.0 ! ! D75 D(13,14,15,21) -120.3198 -DE/DX = 0.0 ! ! D76 D(13,14,15,22) 120.6507 -DE/DX = 0.0 ! ! D77 D(20,14,15,10) -120.6509 -DE/DX = 0.0 ! ! D78 D(20,14,15,21) 119.0294 -DE/DX = 0.0 ! ! D79 D(20,14,15,22) -0.0001 -DE/DX = 0.0 ! ! D80 D(23,14,15,10) 120.3196 -DE/DX = 0.0 ! ! D81 D(23,14,15,21) -0.0001 -DE/DX = 0.0 ! ! D82 D(23,14,15,22) -119.0297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422070 -0.777131 -0.801390 2 6 0 0.422487 0.778094 -0.800231 3 1 0 0.407331 -1.184522 -1.817016 4 1 0 0.407970 1.187007 -1.815249 5 8 0 1.672442 -1.145300 -0.218821 6 8 0 1.673053 1.144725 -0.217110 7 6 0 2.270997 -0.000875 0.353551 8 1 0 3.342049 -0.000985 0.117261 9 1 0 2.136666 -0.001656 1.447854 10 6 0 -0.813055 -1.295456 -0.018771 11 6 0 -2.026363 -0.668762 -0.673135 12 6 0 -2.026004 0.670845 -0.672137 13 6 0 -0.812361 1.295914 -0.016842 14 6 0 -0.732843 0.776296 1.445755 15 6 0 -0.733258 -0.778060 1.444598 16 1 0 -0.837149 -2.389064 -0.041989 17 1 0 -2.827097 -1.273964 -1.090028 18 1 0 -2.826414 1.277095 -1.088128 19 1 0 -0.835870 2.389568 -0.038431 20 1 0 0.171108 1.175456 1.917250 21 1 0 -1.586407 -1.169591 2.007563 22 1 0 0.170480 -1.178404 1.915496 23 1 0 -1.585784 1.167445 2.009301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555226 0.000000 3 H 1.094386 2.210418 0.000000 4 H 2.210418 1.094386 2.371530 0.000000 5 O 1.427713 2.366405 2.038693 3.096308 0.000000 6 O 2.366405 1.427713 3.096312 2.038694 2.290026 7 C 2.314085 2.314086 3.096067 3.096066 1.412653 8 H 3.157942 3.157942 3.708741 3.708738 2.051828 9 H 2.932627 2.932628 3.879324 3.879324 2.073942 10 C 1.551350 2.537096 2.176082 3.298614 2.498051 11 C 2.454184 2.847177 2.738127 3.267151 3.756946 12 C 2.847176 2.454185 3.267148 2.738130 4.145164 13 C 2.537096 1.551350 3.298612 2.176083 3.489208 14 C 2.965910 2.525716 3.973724 3.479121 3.499820 15 C 2.525717 2.965909 3.479121 3.973725 2.947748 16 H 2.181891 3.491777 2.479994 4.181273 2.806467 17 H 3.299582 3.854182 3.316329 4.128919 4.584910 18 H 3.854182 3.299583 4.128916 3.316332 5.182991 19 H 3.491776 2.181891 4.181272 2.479994 4.338140 20 H 3.356573 2.757860 4.423804 3.740025 3.493239 21 H 3.475373 3.963942 4.313075 4.913754 3.946830 22 H 2.757859 3.356571 3.740024 4.423802 2.610038 23 H 3.963942 3.475372 4.913752 4.313075 4.574861 6 7 8 9 10 6 O 0.000000 7 C 1.412653 0.000000 8 H 2.051829 1.096807 0.000000 9 H 2.073941 1.102518 1.795390 0.000000 10 C 3.489206 3.365403 4.354199 3.539175 0.000000 11 C 4.145163 4.468496 5.467220 4.719580 1.514284 12 C 3.756946 4.468497 5.467221 4.719582 2.400932 13 C 2.498049 3.365405 4.354200 3.539179 2.591372 14 C 2.947744 3.289371 4.355893 2.973095 2.538392 15 C 3.499815 3.289369 4.355892 2.973092 1.554193 16 H 4.338138 3.939602 4.816012 4.094255 1.094119 17 H 5.182991 5.449334 6.413765 5.718265 2.281320 18 H 4.584910 5.449334 6.413766 5.718267 3.437319 19 H 2.806467 3.939605 4.816014 4.094260 3.685147 20 H 2.610034 2.870270 3.831298 2.338664 3.289706 21 H 4.574856 4.356744 5.406344 3.941906 2.172543 22 H 3.493231 2.870265 3.831294 2.338657 2.173115 23 H 3.946827 4.356746 5.406346 3.941910 3.282692 11 12 13 14 15 11 C 0.000000 12 C 1.339607 0.000000 13 C 2.400932 1.514284 0.000000 14 C 2.872470 2.483719 1.554193 0.000000 15 C 2.483719 2.872471 2.538392 1.554357 0.000000 16 H 2.184494 3.342679 3.685147 3.499110 2.194554 17 H 1.086850 2.144449 3.437319 3.875521 3.324817 18 H 2.144449 1.086850 2.281320 3.324817 3.875522 19 H 3.342679 2.184494 1.094119 2.194554 3.499110 20 H 3.865244 3.433200 2.173116 1.094880 2.203974 21 H 2.762341 3.280433 3.282694 2.197880 1.094573 22 H 3.433200 3.865244 3.289705 2.203974 1.094880 23 H 3.280431 2.762339 2.172542 1.094573 2.197880 16 17 18 19 20 16 H 0.000000 17 H 2.510324 0.000000 18 H 4.300268 2.551060 0.000000 19 H 4.778633 4.300268 2.510324 0.000000 20 H 4.190585 4.902307 4.245912 2.512520 0.000000 21 H 2.499833 3.338453 4.136084 4.173369 2.931938 22 H 2.512520 4.245912 4.902306 4.190584 2.353862 23 H 4.173368 4.136081 3.338451 2.499832 1.759320 21 22 23 21 H 0.000000 22 H 1.759319 0.000000 23 H 2.337037 2.931940 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 0.428514 -0.777615 -0.825245 2 6 0 0.428513 0.777611 -0.825248 3 1 0 0.402480 -1.185769 -1.840338 4 1 0 0.402483 1.185761 -1.840344 5 8 0 1.685452 -1.145013 -0.256484 6 8 0 1.685449 1.145013 -0.256484 7 6 0 2.290081 0.000001 0.308276 8 1 0 3.358412 0.000001 0.059972 9 1 0 2.168051 0.000001 1.404020 10 6 0 -0.797599 -1.295686 -0.028416 11 6 0 -2.018355 -0.669807 -0.669577 12 6 0 -2.018355 0.669801 -0.669581 13 6 0 -0.797601 1.295686 -0.028424 14 6 0 -0.701516 0.777182 1.433574 15 6 0 -0.701514 -0.777174 1.433578 16 1 0 -0.821650 -2.389317 -0.050548 17 1 0 -2.823553 -1.275535 -1.076999 18 1 0 -2.823555 1.275525 -1.077006 19 1 0 -0.821653 2.389316 -0.050562 20 1 0 0.207563 1.176937 1.894588 21 1 0 -1.548177 -1.168514 2.006382 22 1 0 0.207567 -1.176924 1.894593 23 1 0 -1.548182 1.168523 2.006373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112532 1.1810975 1.0822792 ********************************************************************** 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 -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19210 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86263 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50961 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37605 -0.35186 -0.33599 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29988 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13078 Alpha virt. eigenvalues -- 0.13595 0.14075 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17611 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22041 0.22372 0.22763 0.23992 0.24676 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31716 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59590 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71088 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80788 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85254 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89904 0.91607 0.92076 0.93383 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02693 1.03198 Alpha virt. eigenvalues -- 1.08795 1.10653 1.11228 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30473 1.33032 Alpha virt. eigenvalues -- 1.37306 1.39218 1.48517 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60895 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74331 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83729 1.87133 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07277 2.09660 Alpha virt. eigenvalues -- 2.12504 2.12981 2.18747 2.21069 2.21614 Alpha virt. eigenvalues -- 2.24411 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39134 2.41223 2.44128 2.46319 2.46832 Alpha virt. eigenvalues -- 2.48842 2.54478 2.57278 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72708 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86915 2.89878 2.92683 Alpha virt. eigenvalues -- 2.99090 3.15564 4.01861 4.17453 4.21426 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 1 1 C 1S 0.00001 0.00000 -0.00016 0.70223 -0.70257 2 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 3 2PX 0.00025 0.00020 0.00001 0.00041 -0.00030 4 2PY -0.00009 -0.00009 -0.00015 0.00009 0.00005 5 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 6 3S -0.00170 -0.00123 0.00126 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0.00077 0.00000 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 -0.00001 -0.00002 -0.00004 180 19 H 1S 0.00000 0.00000 0.00000 0.00008 0.00000 181 2S 0.00000 0.00031 0.00005 0.00119 0.00000 182 20 H 1S -0.00010 -0.00032 -0.00001 -0.00214 -0.00074 183 2S -0.00156 -0.00464 -0.00007 -0.00751 -0.00279 184 21 H 1S 0.06032 0.01179 0.02605 0.03145 0.03748 185 2S 0.03892 0.00708 0.01703 0.00443 0.03794 186 22 H 1S 0.06915 0.01235 0.01676 0.03414 0.04416 187 2S 0.04311 0.00724 0.01079 0.00506 0.04179 188 23 H 1S -0.00010 -0.00033 -0.00004 -0.00150 -0.00063 189 2S -0.00153 -0.00473 -0.00040 -0.00509 -0.00264 166 167 168 169 170 166 3PY 0.08705 167 3PZ 0.00000 0.09969 168 4XX 0.00000 0.00000 0.00112 169 4YY 0.00000 0.00000 -0.00013 0.00123 170 4ZZ 0.00000 0.00000 -0.00003 -0.00010 0.00093 171 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 172 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 173 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 174 16 H 1S -0.00080 -0.00233 0.00000 0.00004 -0.00001 175 2S -0.00500 -0.00776 -0.00005 0.00064 -0.00038 176 17 H 1S 0.00001 0.00017 0.00000 0.00000 0.00000 177 2S 0.00016 0.00195 -0.00001 0.00000 0.00001 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00002 -0.00012 0.00000 0.00000 0.00000 180 19 H 1S 0.00025 0.00001 0.00000 0.00000 0.00000 181 2S 0.00300 0.00021 0.00000 0.00000 0.00000 182 20 H 1S -0.00261 -0.00025 0.00000 0.00002 0.00000 183 2S -0.00824 -0.00008 0.00006 -0.00014 0.00014 184 21 H 1S 0.00802 0.01757 0.00212 -0.00083 -0.00027 185 2S 0.00728 0.01777 0.00219 -0.00133 -0.00014 186 22 H 1S 0.00779 0.01167 0.00318 -0.00087 -0.00067 187 2S 0.00616 0.01003 0.00316 -0.00135 -0.00108 188 23 H 1S -0.00247 -0.00056 0.00000 0.00002 0.00000 189 2S -0.00784 -0.00109 0.00007 -0.00009 0.00012 171 172 173 174 175 171 4XY 0.00093 172 4XZ 0.00000 0.00129 173 4YZ 0.00000 0.00000 0.00085 174 16 H 1S 0.00000 0.00000 0.00005 0.21819 175 2S 0.00000 0.00000 0.00015 0.11517 0.16163 176 17 H 1S 0.00000 0.00000 0.00000 -0.00001 -0.00074 177 2S 0.00000 -0.00002 0.00000 -0.00087 -0.00427 178 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 179 2S 0.00000 0.00000 0.00000 0.00000 -0.00013 180 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 181 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 182 20 H 1S 0.00005 0.00000 0.00001 0.00000 0.00000 183 2S 0.00024 -0.00001 0.00005 0.00000 -0.00013 184 21 H 1S 0.00136 0.00277 0.00066 -0.00001 -0.00037 185 2S 0.00031 0.00062 0.00013 -0.00044 -0.00158 186 22 H 1S 0.00163 0.00209 0.00044 -0.00001 -0.00028 187 2S 0.00036 0.00050 0.00008 -0.00033 -0.00059 188 23 H 1S 0.00004 0.00000 0.00002 0.00000 0.00000 189 2S 0.00023 -0.00002 0.00008 0.00000 -0.00014 176 177 178 179 180 176 17 H 1S 0.21538 177 2S 0.11174 0.15414 178 18 H 1S -0.00001 -0.00081 0.21538 179 2S -0.00081 -0.00497 0.11174 0.15414 180 19 H 1S 0.00000 0.00000 -0.00001 -0.00087 0.21819 181 2S 0.00000 -0.00013 -0.00074 -0.00427 0.11517 182 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001 183 2S 0.00000 0.00002 0.00000 -0.00018 -0.00033 184 21 H 1S 0.00000 0.00002 0.00000 0.00000 0.00000 185 2S 0.00003 0.00044 0.00000 0.00000 0.00000 186 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 187 2S 0.00000 -0.00018 0.00000 0.00002 0.00000 188 23 H 1S 0.00000 0.00000 0.00000 0.00002 -0.00001 189 2S 0.00000 0.00000 0.00003 0.00044 -0.00044 181 182 183 184 185 181 2S 0.16163 182 20 H 1S -0.00028 0.21466 183 2S -0.00059 0.10882 0.15507 184 21 H 1S 0.00000 0.00000 0.00035 0.21534 185 2S -0.00014 0.00036 0.00345 0.11192 0.15204 186 22 H 1S 0.00000 -0.00003 -0.00143 -0.00050 -0.00736 187 2S -0.00013 -0.00143 -0.00711 -0.00745 -0.02041 188 23 H 1S -0.00037 -0.00050 -0.00745 -0.00004 -0.00165 189 2S -0.00158 -0.00736 -0.02041 -0.00165 -0.00732 186 187 188 189 186 22 H 1S 0.21466 187 2S 0.10882 0.15507 188 23 H 1S 0.00000 0.00035 0.21534 189 2S 0.00036 0.00345 0.11192 0.15204 Gross orbital populations: 1 1 1 C 1S 1.99264 2 2S 0.69812 3 2PX 0.60447 4 2PY 0.70688 5 2PZ 0.71229 6 3S 0.48235 7 3PX 0.13467 8 3PY 0.23700 9 3PZ 0.25900 10 4XX 0.00562 11 4YY -0.00071 12 4ZZ 0.00763 13 4XY 0.01050 14 4XZ 0.01487 15 4YZ 0.00796 16 2 C 1S 1.99264 17 2S 0.69812 18 2PX 0.60447 19 2PY 0.70688 20 2PZ 0.71229 21 3S 0.48235 22 3PX 0.13467 23 3PY 0.23700 24 3PZ 0.25900 25 4XX 0.00562 26 4YY -0.00071 27 4ZZ 0.00763 28 4XY 0.01050 29 4XZ 0.01487 30 4YZ 0.00796 31 3 H 1S 0.53952 32 2S 0.31930 33 4 H 1S 0.53952 34 2S 0.31930 35 5 O 1S 1.99233 36 2S 0.89294 37 2PX 0.89261 38 2PY 0.95954 39 2PZ 1.06559 40 3S 1.01998 41 3PX 0.48930 42 3PY 0.56360 43 3PZ 0.62272 44 4XX 0.00514 45 4YY -0.00268 46 4ZZ -0.00985 47 4XY 0.00757 48 4XZ 0.00338 49 4YZ 0.00547 50 6 O 1S 1.99233 51 2S 0.89294 52 2PX 0.89261 53 2PY 0.95954 54 2PZ 1.06559 55 3S 1.01998 56 3PX 0.48930 57 3PY 0.56360 58 3PZ 0.62272 59 4XX 0.00514 60 4YY -0.00268 61 4ZZ -0.00985 62 4XY 0.00757 63 4XZ 0.00338 64 4YZ 0.00547 65 7 C 1S 1.99196 66 2S 0.70812 67 2PX 0.72349 68 2PY 0.54065 69 2PZ 0.72453 70 3S 0.44551 71 3PX 0.23833 72 3PY 0.10392 73 3PZ 0.23907 74 4XX 0.01351 75 4YY 0.00483 76 4ZZ 0.01366 77 4XY 0.01895 78 4XZ 0.00675 79 4YZ 0.02046 80 8 H 1S 0.54162 81 2S 0.31451 82 9 H 1S 0.54355 83 2S 0.33676 84 10 C 1S 1.99295 85 2S 0.68123 86 2PX 0.68968 87 2PY 0.72279 88 2PZ 0.68568 89 3S 0.59379 90 3PX 0.22731 91 3PY 0.29308 92 3PZ 0.23824 93 4XX -0.00486 94 4YY 0.01098 95 4ZZ -0.00444 96 4XY 0.00600 97 4XZ 0.01053 98 4YZ 0.00588 99 11 C 1S 1.99207 100 2S 0.70482 101 2PX 0.68842 102 2PY 0.76738 103 2PZ 0.60148 104 3S 0.52867 105 3PX 0.24972 106 3PY 0.19745 107 3PZ 0.37920 108 4XX 0.00056 109 4YY 0.00281 110 4ZZ -0.01855 111 4XY 0.01249 112 4XZ 0.00420 113 4YZ 0.00742 114 12 C 1S 1.99207 115 2S 0.70482 116 2PX 0.68842 117 2PY 0.76738 118 2PZ 0.60148 119 3S 0.52867 120 3PX 0.24972 121 3PY 0.19745 122 3PZ 0.37920 123 4XX 0.00056 124 4YY 0.00281 125 4ZZ -0.01855 126 4XY 0.01249 127 4XZ 0.00420 128 4YZ 0.00742 129 13 C 1S 1.99295 130 2S 0.68123 131 2PX 0.68968 132 2PY 0.72279 133 2PZ 0.68568 134 3S 0.59379 135 3PX 0.22731 136 3PY 0.29308 137 3PZ 0.23824 138 4XX -0.00486 139 4YY 0.01098 140 4ZZ -0.00444 141 4XY 0.00600 142 4XZ 0.01053 143 4YZ 0.00588 144 14 C 1S 1.99223 145 2S 0.68035 146 2PX 0.72679 147 2PY 0.68427 148 2PZ 0.68600 149 3S 0.59556 150 3PX 0.33937 151 3PY 0.27156 152 3PZ 0.27924 153 4XX 0.00594 154 4YY -0.00231 155 4ZZ -0.00199 156 4XY 0.00707 157 4XZ 0.00963 158 4YZ 0.00715 159 15 C 1S 1.99223 160 2S 0.68035 161 2PX 0.72679 162 2PY 0.68427 163 2PZ 0.68600 164 3S 0.59556 165 3PX 0.33937 166 3PY 0.27156 167 3PZ 0.27924 168 4XX 0.00594 169 4YY -0.00231 170 4ZZ -0.00199 171 4XY 0.00707 172 4XZ 0.00963 173 4YZ 0.00715 174 16 H 1S 0.53497 175 2S 0.33527 176 17 H 1S 0.53037 177 2S 0.33892 178 18 H 1S 0.53037 179 2S 0.33892 180 19 H 1S 0.53497 181 2S 0.33527 182 20 H 1S 0.53027 183 2S 0.31907 184 21 H 1S 0.53165 185 2S 0.32676 186 22 H 1S 0.53027 187 2S 0.31907 188 23 H 1S 0.53165 189 2S 0.32676 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.895984 0.330842 0.375329 -0.036462 0.227098 -0.032038 2 C 0.330842 4.895984 -0.036462 0.375329 -0.032038 0.227098 3 H 0.375329 -0.036462 0.615046 -0.006000 -0.042481 0.002695 4 H -0.036462 0.375329 -0.006000 0.615046 0.002695 -0.042481 5 O 0.227098 -0.032038 -0.042481 0.002695 8.257485 -0.048495 6 O -0.032038 0.227098 0.002695 -0.042481 -0.048495 8.257486 7 C -0.057818 -0.057818 0.005700 0.005700 0.264159 0.264159 8 H 0.002833 0.002833 0.000247 0.000247 -0.033587 -0.033587 9 H 0.002012 0.002012 -0.000609 -0.000609 -0.053404 -0.053404 10 C 0.347083 -0.048202 -0.063398 0.003260 -0.045189 -0.001101 11 C -0.033714 -0.017404 0.002434 0.001586 0.002475 0.000847 12 C -0.017404 -0.033714 0.001586 0.002434 0.000847 0.002475 13 C -0.048201 0.347083 0.003260 -0.063398 -0.001101 -0.045189 14 C -0.024568 -0.025790 0.000110 0.006117 0.000883 -0.001634 15 C -0.025790 -0.024568 0.006117 0.000110 -0.001634 0.000883 16 H -0.036973 0.005512 -0.004987 -0.000168 0.000843 -0.000074 17 H 0.002221 0.000008 0.000333 0.000010 -0.000051 0.000003 18 H 0.000008 0.002221 0.000010 0.000333 0.000003 -0.000051 19 H 0.005512 -0.036973 -0.000168 -0.004988 -0.000074 0.000843 20 H 0.002527 -0.009895 -0.000040 0.000255 -0.000389 0.009468 21 H 0.004507 0.000201 -0.000159 0.000008 0.000158 -0.000019 22 H -0.009895 0.002527 0.000255 -0.000040 0.009468 -0.000389 23 H 0.000201 0.004507 0.000008 -0.000159 -0.000019 0.000158 7 8 9 10 11 12 1 C -0.057818 0.002833 0.002012 0.347083 -0.033714 -0.017404 2 C -0.057818 0.002833 0.002012 -0.048202 -0.017404 -0.033714 3 H 0.005700 0.000247 -0.000609 -0.063398 0.002434 0.001586 4 H 0.005700 0.000247 -0.000609 0.003260 0.001586 0.002434 5 O 0.264159 -0.033587 -0.053404 -0.045189 0.002475 0.000847 6 O 0.264159 -0.033587 -0.053404 -0.001101 0.000847 0.002475 7 C 4.642204 0.373251 0.352769 0.001072 -0.000127 -0.000127 8 H 0.373251 0.617502 -0.073315 -0.000426 0.000015 0.000015 9 H 0.352769 -0.073315 0.701419 0.002680 -0.000110 -0.000110 10 C 0.001072 -0.000426 0.002680 5.070683 0.345856 -0.051485 11 C -0.000127 0.000015 -0.000110 0.345856 4.978301 0.654518 12 C -0.000127 0.000015 -0.000110 -0.051485 0.654518 4.978300 13 C 0.001072 -0.000426 0.002680 0.009586 -0.051486 0.345856 14 C 0.000599 0.000148 -0.001132 -0.039861 -0.033378 -0.025704 15 C 0.000599 0.000148 -0.001132 0.345612 -0.025704 -0.033378 16 H -0.000361 -0.000002 0.000073 0.370073 -0.035308 0.006780 17 H 0.000001 0.000000 0.000000 -0.042001 0.366294 -0.047075 18 H 0.000001 0.000000 0.000000 0.005510 -0.047075 0.366294 19 H -0.000361 -0.000002 0.000073 -0.000012 0.006780 -0.035308 20 H -0.000485 0.000120 0.000187 0.001505 0.000880 0.005134 21 H 0.000016 -0.000002 0.000022 -0.030487 -0.004800 0.002125 22 H -0.000485 0.000120 0.000187 -0.033520 0.005134 0.000880 23 H 0.000016 -0.000002 0.000022 0.001614 0.002125 -0.004800 13 14 15 16 17 18 1 C -0.048201 -0.024568 -0.025790 -0.036973 0.002221 0.000008 2 C 0.347083 -0.025790 -0.024568 0.005512 0.000008 0.002221 3 H 0.003260 0.000110 0.006117 -0.004987 0.000333 0.000010 4 H -0.063398 0.006117 0.000110 -0.000168 0.000010 0.000333 5 O -0.001101 0.000883 -0.001634 0.000843 -0.000051 0.000003 6 O -0.045189 -0.001634 0.000883 -0.000074 0.000003 -0.000051 7 C 0.001072 0.000599 0.000599 -0.000361 0.000001 0.000001 8 H -0.000426 0.000148 0.000148 -0.000002 0.000000 0.000000 9 H 0.002680 -0.001132 -0.001132 0.000073 0.000000 0.000000 10 C 0.009586 -0.039861 0.345612 0.370073 -0.042001 0.005510 11 C -0.051486 -0.033378 -0.025704 -0.035308 0.366294 -0.047075 12 C 0.345856 -0.025704 -0.033378 0.006780 -0.047075 0.366294 13 C 5.070683 0.345612 -0.039861 -0.000012 0.005510 -0.042001 14 C 0.345612 5.086346 0.357711 0.005163 -0.000176 0.003486 15 C -0.039861 0.357711 5.086346 -0.040591 0.003486 -0.000176 16 H -0.000012 0.005163 -0.040591 0.610160 -0.005887 -0.000131 17 H 0.005510 -0.000176 0.003486 -0.005887 0.593008 -0.006588 18 H -0.042001 0.003486 -0.000176 -0.000131 -0.006588 0.593008 19 H 0.370073 -0.040591 0.005163 0.000000 -0.000131 -0.005887 20 H -0.033520 0.362093 -0.032820 -0.000134 0.000019 -0.000181 21 H 0.001614 -0.030331 0.368586 -0.002395 0.000492 -0.000003 22 H 0.001505 -0.032820 0.362093 -0.001199 -0.000181 0.000019 23 H -0.030487 0.368586 -0.030331 -0.000145 -0.000003 0.000492 19 20 21 22 23 1 C 0.005512 0.002527 0.004507 -0.009895 0.000201 2 C -0.036973 -0.009895 0.000201 0.002527 0.004507 3 H -0.000168 -0.000040 -0.000159 0.000255 0.000008 4 H -0.004988 0.000255 0.000008 -0.000040 -0.000159 5 O -0.000074 -0.000389 0.000158 0.009468 -0.000019 6 O 0.000843 0.009468 -0.000019 -0.000389 0.000158 7 C -0.000361 -0.000485 0.000016 -0.000485 0.000016 8 H -0.000002 0.000120 -0.000002 0.000120 -0.000002 9 H 0.000073 0.000187 0.000022 0.000187 0.000022 10 C -0.000012 0.001505 -0.030487 -0.033520 0.001614 11 C 0.006780 0.000880 -0.004800 0.005134 0.002125 12 C -0.035308 0.005134 0.002125 0.000880 -0.004800 13 C 0.370073 -0.033520 0.001614 0.001505 -0.030487 14 C -0.040591 0.362093 -0.030331 -0.032820 0.368586 15 C 0.005163 -0.032820 0.368586 0.362093 -0.030331 16 H 0.000000 -0.000134 -0.002395 -0.001199 -0.000145 17 H -0.000131 0.000019 0.000492 -0.000181 -0.000003 18 H -0.005887 -0.000181 -0.000003 0.000019 0.000492 19 H 0.610160 -0.001199 -0.000145 -0.000134 -0.002395 20 H -0.001199 0.587376 0.004164 -0.010006 -0.035719 21 H -0.000145 0.004164 0.591226 -0.035719 -0.010652 22 H -0.000134 -0.010006 -0.035719 0.587377 0.004164 23 H -0.002395 -0.035719 -0.010652 0.004164 0.591226 Mulliken charges: 1 1 C 0.126705 2 C 0.126705 3 H 0.141174 4 H 0.141174 5 O -0.507655 6 O -0.507655 7 C 0.206266 8 H 0.143869 9 H 0.119688 10 C -0.148854 11 C -0.118138 12 C -0.118138 13 C -0.148854 14 C -0.280870 15 C -0.280870 16 H 0.129765 17 H 0.130708 18 H 0.130708 19 H 0.129765 20 H 0.150661 21 H 0.141593 22 H 0.150661 23 H 0.141593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267879 2 C 0.267879 5 O -0.507655 6 O -0.507655 7 C 0.469823 10 C -0.019089 11 C 0.012570 12 C 0.012570 13 C -0.019089 14 C 0.011384 15 C 0.011383 Electronic spatial extent (au): = 1323.7692 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1094 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5014 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4256 YY= -1.8036 ZZ= 1.3780 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0659 YYY= 0.0000 ZZZ= -2.8485 XYY= -8.7897 XXY= 0.0000 XXZ= 1.5957 XZZ= 5.9717 YZZ= 0.0000 YYZ= -2.2135 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4433 YYYY= -446.1945 ZZZZ= -383.2674 XXXY= 0.0001 XXXZ= 18.3535 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7355 ZZZY= 0.0000 XXYY= -234.1507 XXZZ= -209.5661 YYZZ= -135.8119 XXYZ= 0.0000 YYXZ= 4.0926 ZZXY= 0.0000 N-N= 6.768687190790D+02 E-N=-2.518930495837D+03 KE= 4.960158377797D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151841 29.025950 2 O -19.151837 29.025931 3 O -10.276322 15.888569 4 O -10.237969 15.886711 5 O -10.237786 15.895177 6 O -10.192124 15.895090 7 O -10.192095 15.885740 8 O -10.185266 15.874784 9 O -10.184424 15.888901 10 O -10.182565 15.882783 11 O -10.182382 15.889138 12 O -1.082171 2.272943 13 O -0.991909 2.735944 14 O -0.862635 1.369791 15 O -0.752322 1.585994 16 O -0.749532 1.504893 17 O -0.741178 1.508256 18 O -0.641597 1.710364 19 O -0.618450 1.581320 20 O -0.592177 1.505042 21 O -0.587817 1.481143 22 O -0.527917 1.019615 23 O -0.509607 1.090722 24 O -0.497684 1.537238 25 O -0.485235 1.472969 26 O -0.448391 1.147459 27 O -0.437967 1.530196 28 O -0.433314 1.391670 29 O -0.405255 1.380333 30 O -0.405030 1.341526 31 O -0.394967 1.177231 32 O -0.386052 1.201229 33 O -0.376047 1.489359 34 O -0.351858 1.595367 35 O -0.335985 2.232414 36 O -0.323657 1.652470 37 O -0.307118 1.458170 38 O -0.299875 1.564619 39 O -0.262170 2.081661 40 O -0.261296 1.600080 41 O -0.237713 1.749124 42 V 0.012012 1.420335 43 V 0.081324 0.928673 44 V 0.101561 1.054924 45 V 0.109100 0.991142 46 V 0.130785 1.877692 47 V 0.135950 1.149807 48 V 0.140746 1.552058 49 V 0.144980 1.063854 50 V 0.154697 1.194168 51 V 0.171931 1.351004 52 V 0.173297 1.565958 53 V 0.176115 1.276113 54 V 0.201956 1.728781 55 V 0.205300 1.205886 56 V 0.210650 1.599186 57 V 0.220407 1.669849 58 V 0.223722 1.688244 59 V 0.227629 1.186593 60 V 0.239924 1.566044 61 V 0.246758 1.893851 62 V 0.255169 1.659171 63 V 0.280520 1.671566 64 V 0.317164 2.496011 65 V 0.345286 1.894871 66 V 0.398573 2.187213 67 V 0.422400 2.115584 68 V 0.487731 1.683721 69 V 0.500291 1.875478 70 V 0.516273 1.798024 71 V 0.538500 1.936040 72 V 0.551938 2.648618 73 V 0.555080 2.022815 74 V 0.564249 2.299479 75 V 0.595831 2.315254 76 V 0.595902 2.437358 77 V 0.611220 2.340895 78 V 0.622479 2.206601 79 V 0.635270 2.520976 80 V 0.640735 2.283353 81 V 0.667179 2.360128 82 V 0.675163 2.459871 83 V 0.678778 2.702405 84 V 0.710875 2.371163 85 V 0.711449 2.258080 86 V 0.768188 2.208209 87 V 0.784706 2.153032 88 V 0.807884 2.692647 89 V 0.811025 2.249146 90 V 0.825137 2.396170 91 V 0.831634 2.610516 92 V 0.845353 2.783767 93 V 0.848262 2.793349 94 V 0.852543 2.492020 95 V 0.864640 2.688552 96 V 0.867533 2.607049 97 V 0.880261 2.586301 98 V 0.899044 2.533491 99 V 0.916066 2.689543 100 V 0.920760 2.403273 101 V 0.933828 2.518033 102 V 0.940801 2.864081 103 V 0.948596 2.797506 104 V 0.963706 2.539235 105 V 1.026926 2.599368 106 V 1.031976 2.802035 107 V 1.087948 2.313068 108 V 1.106534 2.872575 109 V 1.112277 3.111975 110 V 1.160128 2.386073 111 V 1.174821 2.557730 112 V 1.198202 2.563126 113 V 1.213535 2.288159 114 V 1.256141 2.482563 115 V 1.304735 2.608902 116 V 1.330316 2.550765 117 V 1.373058 2.939158 118 V 1.392183 2.867940 119 V 1.485175 2.626460 120 V 1.489085 2.678721 121 V 1.532501 2.725749 122 V 1.583371 2.743512 123 V 1.608948 2.758068 124 V 1.626518 2.900686 125 V 1.638700 2.834591 126 V 1.671302 2.898006 127 V 1.699172 2.985542 128 V 1.712439 3.009432 129 V 1.743305 2.988753 130 V 1.766117 3.038287 131 V 1.771600 3.106590 132 V 1.781088 3.047560 133 V 1.835633 3.348680 134 V 1.837288 3.057142 135 V 1.871328 3.325252 136 V 1.905893 3.274087 137 V 1.925673 3.387311 138 V 1.932616 3.290201 139 V 1.997026 3.534625 140 V 2.011041 3.867278 141 V 2.014923 3.693459 142 V 2.021791 3.390731 143 V 2.051509 3.637783 144 V 2.056739 3.502700 145 V 2.072767 3.515724 146 V 2.096601 3.528291 147 V 2.125035 3.542670 148 V 2.129809 3.629884 149 V 2.187468 3.452601 150 V 2.210690 3.742016 151 V 2.216144 3.871043 152 V 2.244105 3.806879 153 V 2.262851 3.675202 154 V 2.310587 3.760067 155 V 2.366455 3.767632 156 V 2.373282 3.814778 157 V 2.391341 3.785476 158 V 2.412233 3.733486 159 V 2.441276 4.009483 160 V 2.463191 3.892826 161 V 2.468315 3.932334 162 V 2.488423 3.944819 163 V 2.544778 3.988406 164 V 2.572784 4.036068 165 V 2.623626 4.312804 166 V 2.669951 4.163054 167 V 2.676441 4.200037 168 V 2.695279 4.183163 169 V 2.706853 4.236301 170 V 2.727077 4.238690 171 V 2.777099 4.474047 172 V 2.821472 4.340314 173 V 2.825613 4.373816 174 V 2.869145 4.648307 175 V 2.898784 4.626223 176 V 2.926828 4.663995 177 V 2.990896 4.591703 178 V 3.155636 5.126469 179 V 4.018613 10.853651 180 V 4.174533 10.154210 181 V 4.214262 10.610200 182 V 4.268077 10.215220 183 V 4.274141 10.388345 184 V 4.414603 10.638419 185 V 4.428132 10.559577 186 V 4.560183 10.555213 187 V 4.564662 10.636763 188 V 4.712807 11.132539 189 V 5.031655 12.108597 Total kinetic energy from orbitals= 4.960158377797D+02 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RB3LYP|6-31G(d)|C9H12O2|AMS1015|12 -Feb-2018|0||# opt freq b3lyp/6-31g(d) geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,0.4220702316,- 0.7771312579,-0.8013897873|C,0.4224871598,0.7780944824,-0.8002306251|H ,0.4073307666,-1.184522224,-1.8170160705|H,0.4079696694,1.1870065498,- 1.8152486901|O,1.6724416537,-1.1453003724,-0.2188214528|O,1.6730533456 ,1.1447247338,-0.2171097015|C,2.2709969848,-0.0008748362,0.3535506378| H,3.342048859,-0.000985028,0.1172614126|H,2.136666264,-0.0016562832,1. 4478542947|C,-0.8130547558,-1.2954564134,-0.0187710863|C,-2.0263631153 ,-0.6687621495,-0.6731347441|C,-2.0260044741,0.6708448336,-0.672137431 9|C,-0.8123610162,1.2959144831,-0.0168417251|C,-0.7328426153,0.7762964 862,1.4457554649|C,-0.7332577975,-0.7780598078,1.4445980469|H,-0.83714 85032,-2.3890637034,-0.041989078|H,-2.8270970078,-1.273963639,-1.09002 76797|H,-2.8264141087,1.2770951333,-1.0881282424|H,-0.8358697259,2.389 567874,-0.0384308342|H,0.1711075703,1.1754562958,1.9172502716|H,-1.586 4069135,-1.1695912916,2.0075625402|H,0.1704796738,-1.178404491,1.91549 58204|H,-1.5857841453,1.1674446257,2.0093006601||Version=EM64W-G09RevD .01|State=1-A|HF=-500.58488|RMSD=3.010e-009|RMSF=6.377e-005|Dipole=-0. 5477223,0.0001187,0.036882|Quadrupole=0.2788813,-1.3409094,1.062028,-0 .0016752,1.6668511,-0.0022467|PG=C01 [X(C9H12O2)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 12 minutes 0.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 18:59:47 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: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4220702316,-0.7771312579,-0.8013897873 C,0,0.4224871598,0.7780944824,-0.8002306251 H,0,0.4073307666,-1.184522224,-1.8170160705 H,0,0.4079696694,1.1870065498,-1.8152486901 O,0,1.6724416537,-1.1453003724,-0.2188214528 O,0,1.6730533456,1.1447247338,-0.2171097015 C,0,2.2709969848,-0.0008748362,0.3535506378 H,0,3.342048859,-0.000985028,0.1172614126 H,0,2.136666264,-0.0016562832,1.4478542947 C,0,-0.8130547558,-1.2954564134,-0.0187710863 C,0,-2.0263631153,-0.6687621495,-0.6731347441 C,0,-2.0260044741,0.6708448336,-0.6721374319 C,0,-0.8123610162,1.2959144831,-0.0168417251 C,0,-0.7328426153,0.7762964862,1.4457554649 C,0,-0.7332577975,-0.7780598078,1.4445980469 H,0,-0.8371485032,-2.3890637034,-0.041989078 H,0,-2.8270970078,-1.273963639,-1.0900276797 H,0,-2.8264141087,1.2770951333,-1.0881282424 H,0,-0.8358697259,2.389567874,-0.0384308342 H,0,0.1711075703,1.1754562958,1.9172502716 H,0,-1.5864069135,-1.1695912916,2.0075625402 H,0,0.1704796738,-1.178404491,1.9154958204 H,0,-1.5857841453,1.1674446257,2.0093006601 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5552 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4277 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.5513 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0944 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4277 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.5513 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4127 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4127 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.1025 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.5143 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.5542 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0941 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3396 calculate D2E/DX2 analytically ! ! R16 R(11,17) 1.0869 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.5143 calculate D2E/DX2 analytically ! ! R18 R(12,18) 1.0869 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.5542 calculate D2E/DX2 analytically ! ! R20 R(13,19) 1.0941 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.5544 calculate D2E/DX2 analytically ! ! R22 R(14,20) 1.0949 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.0946 calculate D2E/DX2 analytically ! ! R24 R(15,21) 1.0946 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0949 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.8977 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 104.912 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.5087 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 107.1262 calculate D2E/DX2 analytically ! ! A5 A(3,1,10) 109.4554 calculate D2E/DX2 analytically ! ! A6 A(5,1,10) 113.9075 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 111.8977 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 104.912 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 109.5087 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 107.1263 calculate D2E/DX2 analytically ! ! A11 A(4,2,13) 109.4554 calculate D2E/DX2 analytically ! ! A12 A(6,2,13) 113.9074 calculate D2E/DX2 analytically ! ! A13 A(1,5,7) 109.117 calculate D2E/DX2 analytically ! ! A14 A(2,6,7) 109.1171 calculate D2E/DX2 analytically ! ! A15 A(5,7,6) 108.2976 calculate D2E/DX2 analytically ! ! A16 A(5,7,8) 109.0499 calculate D2E/DX2 analytically ! ! A17 A(5,7,9) 110.4847 calculate D2E/DX2 analytically ! ! A18 A(6,7,8) 109.0499 calculate D2E/DX2 analytically ! ! A19 A(6,7,9) 110.4847 calculate D2E/DX2 analytically ! ! A20 A(8,7,9) 109.4393 calculate D2E/DX2 analytically ! ! A21 A(1,10,11) 106.3585 calculate D2E/DX2 analytically ! ! A22 A(1,10,15) 108.8378 calculate D2E/DX2 analytically ! ! A23 A(1,10,16) 109.9246 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 108.0736 calculate D2E/DX2 analytically ! ! A25 A(11,10,16) 112.7585 calculate D2E/DX2 analytically ! ! A26 A(15,10,16) 110.7235 calculate D2E/DX2 analytically ! ! A27 A(10,11,12) 114.4135 calculate D2E/DX2 analytically ! ! A28 A(10,11,17) 121.7098 calculate D2E/DX2 analytically ! ! A29 A(12,11,17) 123.8708 calculate D2E/DX2 analytically ! ! A30 A(11,12,13) 114.4135 calculate D2E/DX2 analytically ! ! A31 A(11,12,18) 123.8708 calculate D2E/DX2 analytically ! ! A32 A(13,12,18) 121.7098 calculate D2E/DX2 analytically ! ! A33 A(2,13,12) 106.3585 calculate D2E/DX2 analytically ! ! A34 A(2,13,14) 108.8378 calculate D2E/DX2 analytically ! ! A35 A(2,13,19) 109.9246 calculate D2E/DX2 analytically ! ! A36 A(12,13,14) 108.0736 calculate D2E/DX2 analytically ! ! A37 A(12,13,19) 112.7585 calculate D2E/DX2 analytically ! ! A38 A(14,13,19) 110.7235 calculate D2E/DX2 analytically ! ! A39 A(13,14,15) 109.4885 calculate D2E/DX2 analytically ! ! A40 A(13,14,20) 109.0026 calculate D2E/DX2 analytically ! ! A41 A(13,14,23) 108.9757 calculate D2E/DX2 analytically ! ! A42 A(15,14,20) 111.4144 calculate D2E/DX2 analytically ! ! A43 A(15,14,23) 110.9484 calculate D2E/DX2 analytically ! ! A44 A(20,14,23) 106.9396 calculate D2E/DX2 analytically ! ! A45 A(10,15,14) 109.4885 calculate D2E/DX2 analytically ! ! A46 A(10,15,21) 108.9758 calculate D2E/DX2 analytically ! ! A47 A(10,15,22) 109.0025 calculate D2E/DX2 analytically ! ! A48 A(14,15,21) 110.9484 calculate D2E/DX2 analytically ! ! A49 A(14,15,22) 111.4144 calculate D2E/DX2 analytically ! ! A50 A(21,15,22) 106.9396 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -115.8159 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 121.5499 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,4) 115.8155 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,6) -0.0002 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,13) -122.6344 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,4) -121.5501 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,6) 122.6341 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,13) -0.0001 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,7) 11.4636 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,7) 130.5361 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,7) -108.2769 calculate D2E/DX2 analytically ! ! D13 D(2,1,10,11) 55.876 calculate D2E/DX2 analytically ! ! D14 D(2,1,10,15) -60.3408 calculate D2E/DX2 analytically ! ! D15 D(2,1,10,16) 178.2359 calculate D2E/DX2 analytically ! ! D16 D(3,1,10,11) -67.1333 calculate D2E/DX2 analytically ! ! D17 D(3,1,10,15) 176.65 calculate D2E/DX2 analytically ! ! D18 D(3,1,10,16) 55.2267 calculate D2E/DX2 analytically ! ! D19 D(5,1,10,11) 172.985 calculate D2E/DX2 analytically ! ! D20 D(5,1,10,15) 56.7682 calculate D2E/DX2 analytically ! ! D21 D(5,1,10,16) -64.6551 calculate D2E/DX2 analytically ! ! D22 D(1,2,6,7) -11.4633 calculate D2E/DX2 analytically ! ! D23 D(4,2,6,7) -130.5357 calculate D2E/DX2 analytically ! ! D24 D(13,2,6,7) 108.2772 calculate D2E/DX2 analytically ! ! D25 D(1,2,13,12) -55.8759 calculate D2E/DX2 analytically ! ! D26 D(1,2,13,14) 60.3409 calculate D2E/DX2 analytically ! ! D27 D(1,2,13,19) -178.2358 calculate D2E/DX2 analytically ! ! D28 D(4,2,13,12) 67.1334 calculate D2E/DX2 analytically ! ! D29 D(4,2,13,14) -176.6498 calculate D2E/DX2 analytically ! ! D30 D(4,2,13,19) -55.2265 calculate D2E/DX2 analytically ! ! D31 D(6,2,13,12) -172.9848 calculate D2E/DX2 analytically ! ! D32 D(6,2,13,14) -56.768 calculate D2E/DX2 analytically ! ! D33 D(6,2,13,19) 64.6552 calculate D2E/DX2 analytically ! ! D34 D(1,5,7,6) -19.1419 calculate D2E/DX2 analytically ! ! D35 D(1,5,7,8) -137.6885 calculate D2E/DX2 analytically ! ! D36 D(1,5,7,9) 101.9898 calculate D2E/DX2 analytically ! ! D37 D(2,6,7,5) 19.1418 calculate D2E/DX2 analytically ! ! D38 D(2,6,7,8) 137.6883 calculate D2E/DX2 analytically ! ! D39 D(2,6,7,9) -101.99 calculate D2E/DX2 analytically ! ! D40 D(1,10,11,12) -58.9726 calculate D2E/DX2 analytically ! ! D41 D(1,10,11,17) 121.8766 calculate D2E/DX2 analytically ! ! D42 D(15,10,11,12) 57.7563 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,17) -121.3945 calculate D2E/DX2 analytically ! ! D44 D(16,10,11,12) -179.5222 calculate D2E/DX2 analytically ! ! D45 D(16,10,11,17) 1.327 calculate D2E/DX2 analytically ! ! D46 D(1,10,15,14) 60.3283 calculate D2E/DX2 analytically ! ! D47 D(1,10,15,21) -178.1555 calculate D2E/DX2 analytically ! ! D48 D(1,10,15,22) -61.7782 calculate D2E/DX2 analytically ! ! D49 D(11,10,15,14) -54.7823 calculate D2E/DX2 analytically ! ! D50 D(11,10,15,21) 66.7338 calculate D2E/DX2 analytically ! ! D51 D(11,10,15,22) -176.8889 calculate D2E/DX2 analytically ! ! D52 D(16,10,15,14) -178.7374 calculate D2E/DX2 analytically ! ! D53 D(16,10,15,21) -57.2213 calculate D2E/DX2 analytically ! ! D54 D(16,10,15,22) 59.156 calculate D2E/DX2 analytically ! ! D55 D(10,11,12,13) 0.0 calculate D2E/DX2 analytically ! ! D56 D(10,11,12,18) -179.1299 calculate D2E/DX2 analytically ! ! D57 D(17,11,12,13) 179.1299 calculate D2E/DX2 analytically ! ! D58 D(17,11,12,18) 0.0 calculate D2E/DX2 analytically ! ! D59 D(11,12,13,2) 58.9726 calculate D2E/DX2 analytically ! ! D60 D(11,12,13,14) -57.7563 calculate D2E/DX2 analytically ! ! D61 D(11,12,13,19) 179.5223 calculate D2E/DX2 analytically ! ! D62 D(18,12,13,2) -121.8767 calculate D2E/DX2 analytically ! ! D63 D(18,12,13,14) 121.3944 calculate D2E/DX2 analytically ! ! D64 D(18,12,13,19) -1.327 calculate D2E/DX2 analytically ! ! D65 D(2,13,14,15) -60.3283 calculate D2E/DX2 analytically ! ! D66 D(2,13,14,20) 61.7783 calculate D2E/DX2 analytically ! ! D67 D(2,13,14,23) 178.1556 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 54.7824 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,20) 176.889 calculate D2E/DX2 analytically ! ! D70 D(12,13,14,23) -66.7337 calculate D2E/DX2 analytically ! ! D71 D(19,13,14,15) 178.7375 calculate D2E/DX2 analytically ! ! D72 D(19,13,14,20) -59.156 calculate D2E/DX2 analytically ! ! D73 D(19,13,14,23) 57.2214 calculate D2E/DX2 analytically ! ! D74 D(13,14,15,10) -0.0001 calculate D2E/DX2 analytically ! ! D75 D(13,14,15,21) -120.3198 calculate D2E/DX2 analytically ! ! D76 D(13,14,15,22) 120.6507 calculate D2E/DX2 analytically ! ! D77 D(20,14,15,10) -120.6509 calculate D2E/DX2 analytically ! ! D78 D(20,14,15,21) 119.0294 calculate D2E/DX2 analytically ! ! D79 D(20,14,15,22) -0.0001 calculate D2E/DX2 analytically ! ! D80 D(23,14,15,10) 120.3196 calculate D2E/DX2 analytically ! ! D81 D(23,14,15,21) -0.0001 calculate D2E/DX2 analytically ! ! D82 D(23,14,15,22) -119.0297 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 0.422070 -0.777131 -0.801390 2 6 0 0.422487 0.778094 -0.800231 3 1 0 0.407331 -1.184522 -1.817016 4 1 0 0.407970 1.187007 -1.815249 5 8 0 1.672442 -1.145300 -0.218821 6 8 0 1.673053 1.144725 -0.217110 7 6 0 2.270997 -0.000875 0.353551 8 1 0 3.342049 -0.000985 0.117261 9 1 0 2.136666 -0.001656 1.447854 10 6 0 -0.813055 -1.295456 -0.018771 11 6 0 -2.026363 -0.668762 -0.673135 12 6 0 -2.026004 0.670845 -0.672137 13 6 0 -0.812361 1.295914 -0.016842 14 6 0 -0.732843 0.776296 1.445755 15 6 0 -0.733258 -0.778060 1.444598 16 1 0 -0.837149 -2.389064 -0.041989 17 1 0 -2.827097 -1.273964 -1.090028 18 1 0 -2.826414 1.277095 -1.088128 19 1 0 -0.835870 2.389568 -0.038431 20 1 0 0.171108 1.175456 1.917250 21 1 0 -1.586407 -1.169591 2.007563 22 1 0 0.170480 -1.178404 1.915496 23 1 0 -1.585784 1.167445 2.009301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555226 0.000000 3 H 1.094386 2.210418 0.000000 4 H 2.210418 1.094386 2.371530 0.000000 5 O 1.427713 2.366405 2.038693 3.096308 0.000000 6 O 2.366405 1.427713 3.096312 2.038694 2.290026 7 C 2.314085 2.314086 3.096067 3.096066 1.412653 8 H 3.157942 3.157942 3.708741 3.708738 2.051828 9 H 2.932627 2.932628 3.879324 3.879324 2.073942 10 C 1.551350 2.537096 2.176082 3.298614 2.498051 11 C 2.454184 2.847177 2.738127 3.267151 3.756946 12 C 2.847176 2.454185 3.267148 2.738130 4.145164 13 C 2.537096 1.551350 3.298612 2.176083 3.489208 14 C 2.965910 2.525716 3.973724 3.479121 3.499820 15 C 2.525717 2.965909 3.479121 3.973725 2.947748 16 H 2.181891 3.491777 2.479994 4.181273 2.806467 17 H 3.299582 3.854182 3.316329 4.128919 4.584910 18 H 3.854182 3.299583 4.128916 3.316332 5.182991 19 H 3.491776 2.181891 4.181272 2.479994 4.338140 20 H 3.356573 2.757860 4.423804 3.740025 3.493239 21 H 3.475373 3.963942 4.313075 4.913754 3.946830 22 H 2.757859 3.356571 3.740024 4.423802 2.610038 23 H 3.963942 3.475372 4.913752 4.313075 4.574861 6 7 8 9 10 6 O 0.000000 7 C 1.412653 0.000000 8 H 2.051829 1.096807 0.000000 9 H 2.073941 1.102518 1.795390 0.000000 10 C 3.489206 3.365403 4.354199 3.539175 0.000000 11 C 4.145163 4.468496 5.467220 4.719580 1.514284 12 C 3.756946 4.468497 5.467221 4.719582 2.400932 13 C 2.498049 3.365405 4.354200 3.539179 2.591372 14 C 2.947744 3.289371 4.355893 2.973095 2.538392 15 C 3.499815 3.289369 4.355892 2.973092 1.554193 16 H 4.338138 3.939602 4.816012 4.094255 1.094119 17 H 5.182991 5.449334 6.413765 5.718265 2.281320 18 H 4.584910 5.449334 6.413766 5.718267 3.437319 19 H 2.806467 3.939605 4.816014 4.094260 3.685147 20 H 2.610034 2.870270 3.831298 2.338664 3.289706 21 H 4.574856 4.356744 5.406344 3.941906 2.172543 22 H 3.493231 2.870265 3.831294 2.338657 2.173115 23 H 3.946827 4.356746 5.406346 3.941910 3.282692 11 12 13 14 15 11 C 0.000000 12 C 1.339607 0.000000 13 C 2.400932 1.514284 0.000000 14 C 2.872470 2.483719 1.554193 0.000000 15 C 2.483719 2.872471 2.538392 1.554357 0.000000 16 H 2.184494 3.342679 3.685147 3.499110 2.194554 17 H 1.086850 2.144449 3.437319 3.875521 3.324817 18 H 2.144449 1.086850 2.281320 3.324817 3.875522 19 H 3.342679 2.184494 1.094119 2.194554 3.499110 20 H 3.865244 3.433200 2.173116 1.094880 2.203974 21 H 2.762341 3.280433 3.282694 2.197880 1.094573 22 H 3.433200 3.865244 3.289705 2.203974 1.094880 23 H 3.280431 2.762339 2.172542 1.094573 2.197880 16 17 18 19 20 16 H 0.000000 17 H 2.510324 0.000000 18 H 4.300268 2.551060 0.000000 19 H 4.778633 4.300268 2.510324 0.000000 20 H 4.190585 4.902307 4.245912 2.512520 0.000000 21 H 2.499833 3.338453 4.136084 4.173369 2.931938 22 H 2.512520 4.245912 4.902306 4.190584 2.353862 23 H 4.173368 4.136081 3.338451 2.499832 1.759320 21 22 23 21 H 0.000000 22 H 1.759319 0.000000 23 H 2.337037 2.931940 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 0.428514 -0.777615 -0.825245 2 6 0 0.428513 0.777611 -0.825248 3 1 0 0.402480 -1.185769 -1.840338 4 1 0 0.402483 1.185761 -1.840344 5 8 0 1.685452 -1.145013 -0.256484 6 8 0 1.685449 1.145013 -0.256484 7 6 0 2.290081 0.000001 0.308276 8 1 0 3.358412 0.000001 0.059972 9 1 0 2.168051 0.000001 1.404020 10 6 0 -0.797599 -1.295686 -0.028416 11 6 0 -2.018355 -0.669807 -0.669577 12 6 0 -2.018355 0.669801 -0.669581 13 6 0 -0.797601 1.295686 -0.028424 14 6 0 -0.701516 0.777182 1.433574 15 6 0 -0.701514 -0.777174 1.433578 16 1 0 -0.821650 -2.389317 -0.050548 17 1 0 -2.823553 -1.275535 -1.076999 18 1 0 -2.823555 1.275525 -1.077006 19 1 0 -0.821653 2.389316 -0.050562 20 1 0 0.207563 1.176937 1.894588 21 1 0 -1.548177 -1.168514 2.006382 22 1 0 0.207567 -1.176924 1.894593 23 1 0 -1.548182 1.168523 2.006373 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0112532 1.1810975 1.0822792 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 0.809773379595 -1.469479075018 -1.559487040008 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 0.809773379595 -1.469479075018 -1.559487040008 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 0.809773379595 -1.469479075018 -1.559487040008 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 0.809773379595 -1.469479075018 -1.559487040008 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 0.809772654822 1.469472570891 -1.559493636293 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 0.809772654822 1.469472570891 -1.559493636293 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 0.809772654822 1.469472570891 -1.559493636293 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 0.809772654822 1.469472570891 -1.559493636293 0.8000000000D+00 0.1000000000D+01 Atom H3 Shell 9 S 3 bf 31 - 31 0.760576991873 -2.240778458406 -3.477734919637 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H3 Shell 10 S 1 bf 32 - 32 0.760576991873 -2.240778458406 -3.477734919637 0.1612777588D+00 0.1000000000D+01 Atom H4 Shell 11 S 3 bf 33 - 33 0.760581812659 2.240762847369 -3.477745422656 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 12 S 1 bf 34 - 34 0.760581812659 2.240762847369 -3.477745422656 0.1612777588D+00 0.1000000000D+01 Atom O5 Shell 13 S 6 bf 35 - 35 3.185041830353 -2.163760681815 -0.484684961439 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 O5 Shell 14 SP 3 bf 36 - 39 3.185041830353 -2.163760681815 -0.484684961439 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 O5 Shell 15 SP 1 bf 40 - 43 3.185041830353 -2.163760681815 -0.484684961439 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O5 Shell 16 D 1 bf 44 - 49 3.185041830353 -2.163760681815 -0.484684961439 0.8000000000D+00 0.1000000000D+01 Atom O6 Shell 17 S 6 bf 50 - 50 3.185036667098 2.163760969631 -0.484685333302 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 O6 Shell 18 SP 3 bf 51 - 54 3.185036667098 2.163760969631 -0.484685333302 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 O6 Shell 19 SP 1 bf 55 - 58 3.185036667098 2.163760969631 -0.484685333302 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O6 Shell 20 D 1 bf 59 - 64 3.185036667098 2.163760969631 -0.484685333302 0.8000000000D+00 0.1000000000D+01 Atom C7 Shell 21 S 6 bf 65 - 65 4.327626836676 0.000001561343 0.582557747690 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 4.327626836676 0.000001561343 0.582557747690 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 4.327626836676 0.000001561343 0.582557747690 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C7 Shell 24 D 1 bf 74 - 79 4.327626836676 0.000001561343 0.582557747690 0.8000000000D+00 0.1000000000D+01 Atom H8 Shell 25 S 3 bf 80 - 80 6.346478395828 0.000002562818 0.113329800925 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 6.346478395828 0.000002562818 0.113329800925 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 27 S 3 bf 82 - 82 4.097022595488 0.000002680074 2.653213378047 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 28 S 1 bf 83 - 83 4.097022595488 0.000002680074 2.653213378047 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 29 S 6 bf 84 - 84 -1.507244445831 -2.448491967647 -0.053699350676 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 C10 Shell 30 SP 3 bf 85 - 88 -1.507244445831 -2.448491967647 -0.053699350676 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 C10 Shell 31 SP 1 bf 89 - 92 -1.507244445831 -2.448491967647 -0.053699350676 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 32 D 1 bf 93 - 98 -1.507244445831 -2.448491967647 -0.053699350676 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 33 S 6 bf 99 - 99 -3.814137372690 -1.265751419285 -1.265316771899 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 C11 Shell 34 SP 3 bf 100 - 103 -3.814137372690 -1.265751419285 -1.265316771899 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 C11 Shell 35 SP 1 bf 104 - 107 -3.814137372690 -1.265751419285 -1.265316771899 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 36 D 1 bf 108 - 113 -3.814137372690 -1.265751419285 -1.265316771899 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 37 S 6 bf 114 - 114 -3.814138934909 1.265739696617 -1.265324601567 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 C12 Shell 38 SP 3 bf 115 - 118 -3.814138934909 1.265739696617 -1.265324601567 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 C12 Shell 39 SP 1 bf 119 - 122 -3.814138934909 1.265739696617 -1.265324601567 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 40 D 1 bf 123 - 128 -3.814138934909 1.265739696617 -1.265324601567 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 41 S 6 bf 129 - 129 -1.507247512828 2.448490868090 -0.053714242201 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 42 SP 3 bf 130 - 133 -1.507247512828 2.448490868090 -0.053714242201 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 43 SP 1 bf 134 - 137 -1.507247512828 2.448490868090 -0.053714242201 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 44 D 1 bf 138 - 143 -1.507247512828 2.448490868090 -0.053714242201 0.8000000000D+00 0.1000000000D+01 Atom C14 Shell 45 S 6 bf 144 - 144 -1.325672343586 1.468662031515 2.709061947821 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 C14 Shell 46 SP 3 bf 145 - 148 -1.325672343586 1.468662031515 2.709061947821 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 C14 Shell 47 SP 1 bf 149 - 152 -1.325672343586 1.468662031515 2.709061947821 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C14 Shell 48 D 1 bf 153 - 158 -1.325672343586 1.468662031515 2.709061947821 0.8000000000D+00 0.1000000000D+01 Atom C15 Shell 49 S 6 bf 159 - 159 -1.325668737088 -1.468646596252 2.709070579729 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 C15 Shell 50 SP 3 bf 160 - 163 -1.325668737088 -1.468646596252 2.709070579729 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 C15 Shell 51 SP 1 bf 164 - 167 -1.325668737088 -1.468646596252 2.709070579729 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 52 D 1 bf 168 - 173 -1.325668737088 -1.468646596252 2.709070579729 0.8000000000D+00 0.1000000000D+01 Atom H16 Shell 53 S 3 bf 174 - 174 -1.552693179713 -4.515154607466 -0.095522157029 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 54 S 1 bf 175 - 175 -1.552693179713 -4.515154607466 -0.095522157029 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 55 S 3 bf 176 - 176 -5.335742122331 -2.410411071118 -2.035232227312 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 56 S 1 bf 177 - 177 -5.335742122331 -2.410411071118 -2.035232227312 0.1612777588D+00 0.1000000000D+01 Atom H18 Shell 57 S 3 bf 178 - 178 -5.335745231295 2.410392866537 -2.035246716292 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 58 S 1 bf 179 - 179 -5.335745231295 2.410392866537 -2.035246716292 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 59 S 3 bf 180 - 180 -1.552699803689 4.515153190467 -0.095548860703 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 60 S 1 bf 181 - 181 -1.552699803689 4.515153190467 -0.095548860703 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 61 S 3 bf 182 - 182 0.392237325377 2.224088929138 3.580252435694 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 62 S 1 bf 183 - 183 0.392237325377 2.224088929138 3.580252435694 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 63 S 3 bf 184 - 184 -2.925630997074 -2.208170890611 3.791511947465 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 64 S 1 bf 185 - 185 -2.925630997074 -2.208170890611 3.791511947465 0.1612777588D+00 0.1000000000D+01 Atom H22 Shell 65 S 3 bf 186 - 186 0.392244338851 -2.224064706784 3.580262278399 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 0.392244338851 -2.224064706784 3.580262278399 0.1612777588D+00 0.1000000000D+01 Atom H23 Shell 67 S 3 bf 188 - 188 -2.925639250551 2.208188333933 3.791495025461 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 -2.925639250551 2.208188333933 3.791495025461 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 676.8687190790 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= 7.26D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Exercise 2\Exo\Retry PM6\exoprod_GS_631G.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=164758057. 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) = -500.584879966 A.U. after 1 cycles NFock= 1 Conv=0.14D-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= 7.58D+01 3.97D+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= 1.32D+01 8.23D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 9.73D-02 3.91D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.90D-04 2.21D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.92D-07 8.51D-05. 49 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 2.92D-10 2.10D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.14D-13 5.92D-08. 1 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 1.63D-16 1.75D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 399 with 72 vectors. Isotropic polarizability for W= 0.000000 87.54 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 -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 Alpha occ. eigenvalues -- -10.19212 -10.19210 -10.18527 -10.18442 -10.18256 Alpha occ. eigenvalues -- -10.18238 -1.08217 -0.99191 -0.86263 -0.75232 Alpha occ. eigenvalues -- -0.74953 -0.74118 -0.64160 -0.61845 -0.59218 Alpha occ. eigenvalues -- -0.58782 -0.52792 -0.50961 -0.49768 -0.48523 Alpha occ. eigenvalues -- -0.44839 -0.43797 -0.43331 -0.40526 -0.40503 Alpha occ. eigenvalues -- -0.39497 -0.38605 -0.37605 -0.35186 -0.33599 Alpha occ. eigenvalues -- -0.32366 -0.30712 -0.29987 -0.26217 -0.26130 Alpha occ. eigenvalues -- -0.23771 Alpha virt. eigenvalues -- 0.01201 0.08132 0.10156 0.10910 0.13078 Alpha virt. eigenvalues -- 0.13595 0.14075 0.14498 0.15470 0.17193 Alpha virt. eigenvalues -- 0.17330 0.17611 0.20196 0.20530 0.21065 Alpha virt. eigenvalues -- 0.22041 0.22372 0.22763 0.23992 0.24676 Alpha virt. eigenvalues -- 0.25517 0.28052 0.31716 0.34529 0.39857 Alpha virt. eigenvalues -- 0.42240 0.48773 0.50029 0.51627 0.53850 Alpha virt. eigenvalues -- 0.55194 0.55508 0.56425 0.59583 0.59590 Alpha virt. eigenvalues -- 0.61122 0.62248 0.63527 0.64074 0.66718 Alpha virt. eigenvalues -- 0.67516 0.67878 0.71088 0.71145 0.76819 Alpha virt. eigenvalues -- 0.78471 0.80788 0.81103 0.82514 0.83163 Alpha virt. eigenvalues -- 0.84535 0.84826 0.85254 0.86464 0.86753 Alpha virt. eigenvalues -- 0.88026 0.89904 0.91607 0.92076 0.93383 Alpha virt. eigenvalues -- 0.94080 0.94860 0.96371 1.02693 1.03198 Alpha virt. eigenvalues -- 1.08795 1.10653 1.11228 1.16013 1.17482 Alpha virt. eigenvalues -- 1.19820 1.21354 1.25614 1.30473 1.33032 Alpha virt. eigenvalues -- 1.37306 1.39218 1.48517 1.48908 1.53250 Alpha virt. eigenvalues -- 1.58337 1.60895 1.62652 1.63870 1.67130 Alpha virt. eigenvalues -- 1.69917 1.71244 1.74331 1.76612 1.77160 Alpha virt. eigenvalues -- 1.78109 1.83563 1.83729 1.87133 1.90589 Alpha virt. eigenvalues -- 1.92567 1.93262 1.99703 2.01104 2.01492 Alpha virt. eigenvalues -- 2.02179 2.05151 2.05674 2.07277 2.09660 Alpha virt. eigenvalues -- 2.12504 2.12981 2.18747 2.21069 2.21614 Alpha virt. eigenvalues -- 2.24411 2.26285 2.31059 2.36646 2.37328 Alpha virt. eigenvalues -- 2.39134 2.41223 2.44128 2.46319 2.46832 Alpha virt. eigenvalues -- 2.48842 2.54478 2.57278 2.62363 2.66995 Alpha virt. eigenvalues -- 2.67644 2.69528 2.70685 2.72708 2.77710 Alpha virt. eigenvalues -- 2.82147 2.82561 2.86915 2.89878 2.92683 Alpha virt. eigenvalues -- 2.99090 3.15564 4.01861 4.17453 4.21426 Alpha virt. eigenvalues -- 4.26808 4.27414 4.41460 4.42813 4.56018 Alpha virt. eigenvalues -- 4.56466 4.71281 5.03166 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.15184 -19.15184 -10.27632 -10.23797 -10.23779 1 1 C 1S 0.00001 0.00000 -0.00016 0.70224 -0.70256 2 2S 0.00011 0.00018 -0.00039 0.03511 -0.03656 3 2PX 0.00025 0.00020 0.00001 0.00041 -0.00030 4 2PY -0.00009 -0.00009 -0.00015 0.00009 0.00005 5 2PZ 0.00011 0.00008 -0.00001 0.00042 -0.00051 6 3S -0.00170 -0.00123 0.00126 -0.01052 0.02624 7 3PX -0.00129 -0.00065 0.00074 0.00038 -0.00034 8 3PY 0.00024 0.00038 0.00050 0.00064 0.00513 9 3PZ -0.00052 -0.00014 0.00091 -0.00151 0.00480 10 4XX 0.00018 0.00011 0.00011 -0.00614 0.00587 11 4YY 0.00010 0.00001 -0.00007 -0.00643 0.00582 12 4ZZ 0.00004 0.00002 -0.00005 -0.00608 0.00569 13 4XY -0.00006 -0.00007 0.00003 -0.00006 -0.00001 14 4XZ 0.00007 0.00005 0.00014 0.00009 -0.00006 15 4YZ -0.00003 -0.00004 0.00001 0.00011 0.00003 16 2 C 1S -0.00001 0.00000 -0.00016 0.70219 0.70261 17 2S -0.00011 0.00018 -0.00039 0.03511 0.03656 18 2PX -0.00025 0.00020 0.00001 0.00041 0.00030 19 2PY -0.00009 0.00009 0.00015 -0.00009 0.00005 20 2PZ -0.00011 0.00008 -0.00001 0.00042 0.00051 21 3S 0.00167 -0.00127 0.00126 -0.01052 -0.02624 22 3PX 0.00127 -0.00068 0.00074 0.00038 0.00034 23 3PY 0.00024 -0.00038 -0.00050 -0.00064 0.00513 24 3PZ 0.00052 -0.00015 0.00091 -0.00151 -0.00480 25 4XX -0.00018 0.00012 0.00011 -0.00614 -0.00587 26 4YY -0.00010 0.00001 -0.00007 -0.00643 -0.00582 27 4ZZ -0.00004 0.00002 -0.00005 -0.00608 -0.00569 28 4XY -0.00006 0.00007 -0.00003 0.00006 -0.00001 29 4XZ -0.00006 0.00006 0.00014 0.00009 0.00006 30 4YZ -0.00002 0.00004 -0.00001 -0.00011 0.00003 31 3 H 1S 0.00007 0.00008 0.00005 -0.00019 -0.00015 32 2S -0.00001 0.00009 0.00025 0.00147 -0.00095 33 4 H 1S -0.00007 0.00008 0.00005 -0.00019 0.00015 34 2S 0.00002 0.00009 0.00025 0.00147 0.00095 35 5 O 1S 0.70915 0.69466 -0.00008 -0.00007 0.00019 36 2S 0.01833 0.01803 -0.00003 -0.00010 0.00066 37 2PX -0.00023 -0.00022 -0.00010 0.00009 -0.00006 38 2PY 0.00060 0.00056 -0.00002 0.00001 0.00002 39 2PZ 0.00003 0.00006 -0.00006 0.00005 0.00000 40 3S 0.00959 0.00925 0.00133 0.00108 -0.00555 41 3PX -0.00034 -0.00020 0.00062 -0.00055 0.00151 42 3PY 0.00023 0.00038 -0.00027 -0.00042 -0.00060 43 3PZ -0.00006 -0.00009 0.00033 -0.00027 0.00005 44 4XX -0.00592 -0.00577 -0.00018 -0.00036 0.00054 45 4YY -0.00590 -0.00585 -0.00050 -0.00005 0.00049 46 4ZZ -0.00590 -0.00576 -0.00001 -0.00017 0.00042 47 4XY -0.00001 0.00000 -0.00016 0.00008 -0.00010 48 4XZ -0.00001 -0.00004 -0.00017 -0.00023 0.00029 49 4YZ -0.00002 -0.00002 -0.00022 0.00002 -0.00009 50 6 O 1S -0.69465 0.70916 -0.00008 -0.00007 -0.00019 51 2S -0.01795 0.01841 -0.00003 -0.00010 -0.00066 52 2PX 0.00023 -0.00023 -0.00010 0.00009 0.00006 53 2PY 0.00059 -0.00057 0.00002 -0.00001 0.00002 54 2PZ -0.00003 0.00006 -0.00006 0.00005 0.00000 55 3S -0.00940 0.00944 0.00133 0.00108 0.00555 56 3PX 0.00033 -0.00021 0.00062 -0.00055 -0.00151 57 3PY 0.00022 -0.00039 0.00027 0.00042 -0.00060 58 3PZ 0.00006 -0.00009 0.00033 -0.00027 -0.00005 59 4XX 0.00580 -0.00589 -0.00018 -0.00036 -0.00054 60 4YY 0.00578 -0.00597 -0.00050 -0.00005 -0.00049 61 4ZZ 0.00578 -0.00588 -0.00001 -0.00017 -0.00042 62 4XY -0.00001 0.00000 0.00016 -0.00008 -0.00010 63 4XZ 0.00001 -0.00004 -0.00017 -0.00022 -0.00029 64 4YZ -0.00002 0.00002 0.00022 -0.00002 -0.00009 65 7 C 1S 0.00000 0.00002 0.99305 0.00004 0.00000 66 2S 0.00000 0.00040 0.04869 -0.00066 0.00000 67 2PX 0.00000 -0.00018 -0.00080 0.00003 0.00000 68 2PY -0.00043 0.00000 0.00000 0.00000 -0.00016 69 2PZ 0.00000 -0.00021 -0.00055 -0.00008 0.00000 70 3S -0.00003 -0.00298 -0.01389 0.00267 0.00000 71 3PX 0.00001 0.00054 0.00081 -0.00169 0.00000 72 3PY 0.00121 -0.00001 0.00000 0.00000 -0.00002 73 3PZ 0.00001 0.00068 -0.00019 -0.00042 0.00000 74 4XX 0.00000 0.00008 -0.00873 0.00008 0.00000 75 4YY 0.00000 0.00037 -0.00871 -0.00002 0.00000 76 4ZZ 0.00000 0.00008 -0.00878 -0.00010 0.00000 77 4XY 0.00012 0.00000 0.00000 0.00000 0.00001 78 4XZ 0.00000 0.00008 0.00005 0.00021 0.00000 79 4YZ 0.00015 0.00000 0.00000 0.00000 -0.00004 80 8 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 81 2S 0.00000 0.00012 0.00230 0.00035 0.00000 82 9 H 1S 0.00000 0.00013 -0.00003 -0.00017 0.00000 83 2S 0.00000 0.00006 0.00294 -0.00031 0.00000 84 10 C 1S 0.00000 0.00001 0.00005 0.00134 -0.00129 85 2S 0.00001 0.00004 0.00020 -0.00023 0.00056 86 2PX 0.00003 0.00005 0.00000 -0.00008 -0.00023 87 2PY 0.00001 0.00000 0.00004 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0.00005 179 2S 0.00451 -0.00099 0.01010 -0.00192 0.00191 180 19 H 1S -0.00054 0.03511 -0.00452 0.04543 -0.00092 181 2S -0.00082 0.05859 -0.02083 0.04395 -0.00111 182 20 H 1S -0.01958 -0.02899 -0.00455 -0.03357 -0.01022 183 2S -0.03716 -0.05133 -0.00344 -0.03141 -0.01689 184 21 H 1S -0.21282 -0.09000 0.13585 0.08382 -0.09414 185 2S -0.18938 -0.07454 0.12249 0.00630 -0.08408 186 22 H 1S 0.22737 -0.09237 0.10871 0.09101 0.10335 187 2S 0.19543 -0.07468 0.09642 0.00720 0.08628 188 23 H 1S 0.01961 -0.02873 -0.01318 -0.02322 0.00924 189 2S 0.03850 -0.05198 -0.01490 -0.02112 0.01705 166 167 168 169 170 166 3PY 0.08705 167 3PZ -0.00457 0.09969 168 4XX -0.00469 0.00707 0.00112 169 4YY 0.00627 -0.00037 -0.00039 0.00123 170 4ZZ -0.00327 -0.00452 -0.00008 -0.00030 0.00093 171 4XY 0.00008 0.00001 -0.00012 0.00003 0.00010 172 4XZ 0.00039 -0.00132 0.00008 -0.00002 -0.00008 173 4YZ 0.00109 -0.00560 -0.00052 0.00023 0.00035 174 16 H 1S 0.00612 0.01940 -0.00157 0.00623 -0.00180 175 2S 0.01688 0.02847 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177 2S 0.00053 -0.00340 0.00114 -0.02514 -0.02622 178 18 H 1S 0.00010 0.00067 -0.00091 -0.00964 -0.02043 179 2S -0.00030 0.00158 -0.00212 -0.01680 -0.02606 180 19 H 1S 0.00023 -0.00003 0.00184 0.00069 -0.00193 181 2S 0.00030 0.00004 0.00262 -0.00193 -0.00005 182 20 H 1S 0.00703 -0.00089 0.00308 -0.00652 -0.01580 183 2S 0.00672 -0.00175 0.00263 -0.01110 -0.02033 184 21 H 1S 0.00846 -0.01175 -0.00603 -0.01312 -0.01041 185 2S 0.00804 -0.01094 -0.00493 -0.01255 -0.00953 186 22 H 1S -0.00923 0.01025 -0.00491 -0.01156 -0.00804 187 2S -0.00850 0.01026 -0.00367 -0.00962 -0.00361 188 23 H 1S -0.00680 0.00135 0.00413 -0.00589 -0.01547 189 2S -0.00691 0.00245 0.00367 -0.01208 -0.02102 176 177 178 179 180 176 17 H 1S 0.21538 177 2S 0.16974 0.15414 178 18 H 1S -0.02169 -0.02570 0.21538 179 2S -0.02570 -0.03235 0.16974 0.15414 180 19 H 1S -0.00964 -0.01680 -0.02043 -0.02514 0.21819 181 2S -0.02043 -0.02606 -0.02131 -0.02622 0.17495 182 20 H 1S 0.00317 0.01090 -0.00675 -0.01821 -0.01156 183 2S 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4.895984 -0.036462 0.375329 -0.032038 0.227098 3 H 0.375329 -0.036462 0.615046 -0.006000 -0.042481 0.002695 4 H -0.036462 0.375329 -0.006000 0.615046 0.002695 -0.042481 5 O 0.227098 -0.032038 -0.042481 0.002695 8.257485 -0.048495 6 O -0.032038 0.227098 0.002695 -0.042481 -0.048495 8.257486 7 C -0.057818 -0.057818 0.005700 0.005700 0.264159 0.264159 8 H 0.002833 0.002833 0.000247 0.000247 -0.033587 -0.033587 9 H 0.002012 0.002012 -0.000609 -0.000609 -0.053404 -0.053404 10 C 0.347083 -0.048202 -0.063398 0.003260 -0.045189 -0.001101 11 C -0.033714 -0.017404 0.002434 0.001586 0.002475 0.000847 12 C -0.017404 -0.033714 0.001586 0.002434 0.000847 0.002475 13 C -0.048201 0.347083 0.003260 -0.063398 -0.001101 -0.045189 14 C -0.024568 -0.025790 0.000110 0.006117 0.000883 -0.001634 15 C -0.025790 -0.024568 0.006117 0.000110 -0.001634 0.000883 16 H -0.036973 0.005512 -0.004987 -0.000168 0.000843 -0.000074 17 H 0.002221 0.000008 0.000333 0.000010 -0.000051 0.000003 18 H 0.000008 0.002221 0.000010 0.000333 0.000003 -0.000051 19 H 0.005512 -0.036973 -0.000168 -0.004988 -0.000074 0.000843 20 H 0.002527 -0.009895 -0.000040 0.000255 -0.000389 0.009468 21 H 0.004507 0.000201 -0.000159 0.000008 0.000158 -0.000019 22 H -0.009895 0.002527 0.000255 -0.000040 0.009468 -0.000389 23 H 0.000201 0.004507 0.000008 -0.000159 -0.000019 0.000158 7 8 9 10 11 12 1 C -0.057818 0.002833 0.002012 0.347083 -0.033714 -0.017404 2 C -0.057818 0.002833 0.002012 -0.048202 -0.017404 -0.033714 3 H 0.005700 0.000247 -0.000609 -0.063398 0.002434 0.001586 4 H 0.005700 0.000247 -0.000609 0.003260 0.001586 0.002434 5 O 0.264159 -0.033587 -0.053404 -0.045189 0.002475 0.000847 6 O 0.264159 -0.033587 -0.053404 -0.001101 0.000847 0.002475 7 C 4.642205 0.373251 0.352769 0.001072 -0.000127 -0.000127 8 H 0.373251 0.617502 -0.073315 -0.000426 0.000015 0.000015 9 H 0.352769 -0.073315 0.701419 0.002680 -0.000110 -0.000110 10 C 0.001072 -0.000426 0.002680 5.070683 0.345856 -0.051485 11 C -0.000127 0.000015 -0.000110 0.345856 4.978301 0.654518 12 C -0.000127 0.000015 -0.000110 -0.051485 0.654518 4.978300 13 C 0.001072 -0.000426 0.002680 0.009586 -0.051486 0.345856 14 C 0.000599 0.000148 -0.001132 -0.039861 -0.033378 -0.025704 15 C 0.000599 0.000148 -0.001132 0.345612 -0.025704 -0.033378 16 H -0.000361 -0.000002 0.000073 0.370073 -0.035308 0.006780 17 H 0.000001 0.000000 0.000000 -0.042001 0.366294 -0.047075 18 H 0.000001 0.000000 0.000000 0.005510 -0.047075 0.366294 19 H -0.000361 -0.000002 0.000073 -0.000012 0.006780 -0.035308 20 H -0.000485 0.000120 0.000187 0.001505 0.000880 0.005134 21 H 0.000016 -0.000002 0.000022 -0.030487 -0.004800 0.002125 22 H -0.000485 0.000120 0.000187 -0.033520 0.005134 0.000880 23 H 0.000016 -0.000002 0.000022 0.001614 0.002125 -0.004800 13 14 15 16 17 18 1 C -0.048201 -0.024568 -0.025790 -0.036973 0.002221 0.000008 2 C 0.347083 -0.025790 -0.024568 0.005512 0.000008 0.002221 3 H 0.003260 0.000110 0.006117 -0.004987 0.000333 0.000010 4 H -0.063398 0.006117 0.000110 -0.000168 0.000010 0.000333 5 O -0.001101 0.000883 -0.001634 0.000843 -0.000051 0.000003 6 O -0.045189 -0.001634 0.000883 -0.000074 0.000003 -0.000051 7 C 0.001072 0.000599 0.000599 -0.000361 0.000001 0.000001 8 H -0.000426 0.000148 0.000148 -0.000002 0.000000 0.000000 9 H 0.002680 -0.001132 -0.001132 0.000073 0.000000 0.000000 10 C 0.009586 -0.039861 0.345612 0.370073 -0.042001 0.005510 11 C -0.051486 -0.033378 -0.025704 -0.035308 0.366294 -0.047075 12 C 0.345856 -0.025704 -0.033378 0.006780 -0.047075 0.366294 13 C 5.070683 0.345612 -0.039861 -0.000012 0.005510 -0.042001 14 C 0.345612 5.086346 0.357711 0.005163 -0.000176 0.003486 15 C -0.039861 0.357711 5.086346 -0.040591 0.003486 -0.000176 16 H -0.000012 0.005163 -0.040591 0.610160 -0.005887 -0.000131 17 H 0.005510 -0.000176 0.003486 -0.005887 0.593008 -0.006588 18 H -0.042001 0.003486 -0.000176 -0.000131 -0.006588 0.593008 19 H 0.370073 -0.040591 0.005163 0.000000 -0.000131 -0.005887 20 H -0.033520 0.362093 -0.032820 -0.000134 0.000019 -0.000181 21 H 0.001614 -0.030331 0.368586 -0.002395 0.000492 -0.000003 22 H 0.001505 -0.032820 0.362093 -0.001199 -0.000181 0.000019 23 H -0.030487 0.368586 -0.030331 -0.000145 -0.000003 0.000492 19 20 21 22 23 1 C 0.005512 0.002527 0.004507 -0.009895 0.000201 2 C -0.036973 -0.009895 0.000201 0.002527 0.004507 3 H -0.000168 -0.000040 -0.000159 0.000255 0.000008 4 H -0.004988 0.000255 0.000008 -0.000040 -0.000159 5 O -0.000074 -0.000389 0.000158 0.009468 -0.000019 6 O 0.000843 0.009468 -0.000019 -0.000389 0.000158 7 C -0.000361 -0.000485 0.000016 -0.000485 0.000016 8 H -0.000002 0.000120 -0.000002 0.000120 -0.000002 9 H 0.000073 0.000187 0.000022 0.000187 0.000022 10 C -0.000012 0.001505 -0.030487 -0.033520 0.001614 11 C 0.006780 0.000880 -0.004800 0.005134 0.002125 12 C -0.035308 0.005134 0.002125 0.000880 -0.004800 13 C 0.370073 -0.033520 0.001614 0.001505 -0.030487 14 C -0.040591 0.362093 -0.030331 -0.032820 0.368586 15 C 0.005163 -0.032820 0.368586 0.362093 -0.030331 16 H 0.000000 -0.000134 -0.002395 -0.001199 -0.000145 17 H -0.000131 0.000019 0.000492 -0.000181 -0.000003 18 H -0.005887 -0.000181 -0.000003 0.000019 0.000492 19 H 0.610160 -0.001199 -0.000145 -0.000134 -0.002395 20 H -0.001199 0.587376 0.004164 -0.010006 -0.035719 21 H -0.000145 0.004164 0.591226 -0.035719 -0.010652 22 H -0.000134 -0.010006 -0.035719 0.587377 0.004164 23 H -0.002395 -0.035719 -0.010652 0.004164 0.591226 Mulliken charges: 1 1 C 0.126705 2 C 0.126705 3 H 0.141174 4 H 0.141174 5 O -0.507655 6 O -0.507655 7 C 0.206265 8 H 0.143869 9 H 0.119688 10 C -0.148854 11 C -0.118138 12 C -0.118138 13 C -0.148854 14 C -0.280870 15 C -0.280870 16 H 0.129765 17 H 0.130708 18 H 0.130708 19 H 0.129765 20 H 0.150661 21 H 0.141593 22 H 0.150661 23 H 0.141593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267879 2 C 0.267879 5 O -0.507655 6 O -0.507655 7 C 0.469822 10 C -0.019089 11 C 0.012570 12 C 0.012570 13 C -0.019089 14 C 0.011384 15 C 0.011383 APT charges: 1 1 C 0.440092 2 C 0.440092 3 H -0.066605 4 H -0.066605 5 O -0.690660 6 O -0.690660 7 C 0.840708 8 H -0.075602 9 H -0.105354 10 C 0.045494 11 C -0.029049 12 C -0.029049 13 C 0.045495 14 C 0.072425 15 C 0.072425 16 H -0.046283 17 H 0.006840 18 H 0.006840 19 H -0.046283 20 H -0.023066 21 H -0.039063 22 H -0.023066 23 H -0.039063 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.373487 2 C 0.373486 5 O -0.690660 6 O -0.690660 7 C 0.659751 10 C -0.000789 11 C -0.022209 12 C -0.022209 13 C -0.000789 14 C 0.010296 15 C 0.010296 Electronic spatial extent (au): = 1323.7693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3910 Y= 0.0000 Z= 0.1094 Tot= 1.3953 Quadrupole moment (field-independent basis, Debye-Ang): XX= -64.4538 YY= -66.6830 ZZ= -63.5014 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4256 YY= -1.8036 ZZ= 1.3780 XY= 0.0000 XZ= 2.2532 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.0659 YYY= 0.0000 ZZZ= -2.8485 XYY= -8.7897 XXY= 0.0000 XXZ= 1.5957 XZZ= 5.9717 YZZ= 0.0000 YYZ= -2.2135 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.4434 YYYY= -446.1946 ZZZZ= -383.2674 XXXY= 0.0001 XXXZ= 18.3535 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -7.7355 ZZZY= 0.0000 XXYY= -234.1507 XXZZ= -209.5661 YYZZ= -135.8119 XXYZ= 0.0000 YYXZ= 4.0926 ZZXY= 0.0000 N-N= 6.768687190790D+02 E-N=-2.518930491982D+03 KE= 4.960158368779D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.151841 29.025950 2 O -19.151837 29.025931 3 O -10.276322 15.888569 4 O -10.237969 15.886711 5 O -10.237786 15.895177 6 O -10.192124 15.895090 7 O -10.192095 15.885740 8 O -10.185266 15.874784 9 O -10.184424 15.888901 10 O -10.182565 15.882783 11 O -10.182382 15.889138 12 O -1.082171 2.272943 13 O -0.991909 2.735944 14 O -0.862635 1.369791 15 O -0.752322 1.585995 16 O -0.749532 1.504893 17 O -0.741178 1.508255 18 O -0.641597 1.710364 19 O -0.618450 1.581320 20 O -0.592177 1.505042 21 O -0.587817 1.481143 22 O -0.527917 1.019615 23 O -0.509607 1.090722 24 O -0.497684 1.537238 25 O -0.485235 1.472969 26 O -0.448391 1.147459 27 O -0.437967 1.530196 28 O -0.433313 1.391670 29 O -0.405255 1.380333 30 O -0.405030 1.341526 31 O -0.394967 1.177231 32 O -0.386052 1.201229 33 O -0.376047 1.489359 34 O -0.351858 1.595367 35 O -0.335985 2.232414 36 O -0.323657 1.652470 37 O -0.307118 1.458170 38 O -0.299875 1.564619 39 O -0.262170 2.081661 40 O -0.261296 1.600081 41 O -0.237713 1.749123 42 V 0.012012 1.420335 43 V 0.081324 0.928673 44 V 0.101561 1.054924 45 V 0.109100 0.991142 46 V 0.130785 1.877693 47 V 0.135951 1.149807 48 V 0.140746 1.552058 49 V 0.144980 1.063853 50 V 0.154697 1.194168 51 V 0.171931 1.351004 52 V 0.173297 1.565958 53 V 0.176115 1.276113 54 V 0.201956 1.728782 55 V 0.205300 1.205886 56 V 0.210650 1.599186 57 V 0.220407 1.669849 58 V 0.223722 1.688243 59 V 0.227629 1.186593 60 V 0.239924 1.566044 61 V 0.246758 1.893851 62 V 0.255169 1.659171 63 V 0.280520 1.671566 64 V 0.317164 2.496011 65 V 0.345286 1.894871 66 V 0.398573 2.187213 67 V 0.422400 2.115584 68 V 0.487731 1.683721 69 V 0.500291 1.875478 70 V 0.516273 1.798024 71 V 0.538500 1.936040 72 V 0.551938 2.648618 73 V 0.555080 2.022815 74 V 0.564249 2.299479 75 V 0.595831 2.315253 76 V 0.595902 2.437358 77 V 0.611220 2.340895 78 V 0.622479 2.206601 79 V 0.635270 2.520976 80 V 0.640735 2.283353 81 V 0.667179 2.360128 82 V 0.675163 2.459871 83 V 0.678778 2.702405 84 V 0.710875 2.371163 85 V 0.711449 2.258080 86 V 0.768188 2.208209 87 V 0.784706 2.153032 88 V 0.807884 2.692647 89 V 0.811025 2.249147 90 V 0.825137 2.396170 91 V 0.831634 2.610516 92 V 0.845353 2.783767 93 V 0.848262 2.793349 94 V 0.852543 2.492020 95 V 0.864640 2.688552 96 V 0.867533 2.607049 97 V 0.880261 2.586301 98 V 0.899044 2.533491 99 V 0.916066 2.689543 100 V 0.920760 2.403273 101 V 0.933828 2.518033 102 V 0.940801 2.864081 103 V 0.948596 2.797506 104 V 0.963706 2.539235 105 V 1.026926 2.599368 106 V 1.031976 2.802035 107 V 1.087948 2.313068 108 V 1.106534 2.872575 109 V 1.112277 3.111975 110 V 1.160128 2.386073 111 V 1.174821 2.557730 112 V 1.198202 2.563126 113 V 1.213535 2.288159 114 V 1.256141 2.482563 115 V 1.304735 2.608902 116 V 1.330316 2.550765 117 V 1.373058 2.939158 118 V 1.392183 2.867940 119 V 1.485175 2.626460 120 V 1.489085 2.678721 121 V 1.532501 2.725749 122 V 1.583371 2.743512 123 V 1.608948 2.758068 124 V 1.626518 2.900686 125 V 1.638700 2.834591 126 V 1.671302 2.898006 127 V 1.699172 2.985542 128 V 1.712439 3.009432 129 V 1.743305 2.988753 130 V 1.766117 3.038287 131 V 1.771600 3.106590 132 V 1.781088 3.047560 133 V 1.835633 3.348680 134 V 1.837288 3.057142 135 V 1.871328 3.325252 136 V 1.905893 3.274087 137 V 1.925673 3.387311 138 V 1.932616 3.290201 139 V 1.997026 3.534626 140 V 2.011041 3.867278 141 V 2.014923 3.693459 142 V 2.021791 3.390731 143 V 2.051509 3.637783 144 V 2.056739 3.502700 145 V 2.072767 3.515724 146 V 2.096601 3.528291 147 V 2.125035 3.542670 148 V 2.129809 3.629884 149 V 2.187468 3.452601 150 V 2.210690 3.742016 151 V 2.216144 3.871043 152 V 2.244105 3.806879 153 V 2.262851 3.675202 154 V 2.310587 3.760067 155 V 2.366455 3.767632 156 V 2.373282 3.814778 157 V 2.391341 3.785476 158 V 2.412233 3.733486 159 V 2.441276 4.009483 160 V 2.463191 3.892826 161 V 2.468315 3.932334 162 V 2.488423 3.944819 163 V 2.544778 3.988406 164 V 2.572784 4.036068 165 V 2.623626 4.312804 166 V 2.669951 4.163054 167 V 2.676441 4.200037 168 V 2.695279 4.183163 169 V 2.706853 4.236301 170 V 2.727077 4.238690 171 V 2.777099 4.474047 172 V 2.821472 4.340314 173 V 2.825613 4.373816 174 V 2.869145 4.648308 175 V 2.898784 4.626223 176 V 2.926828 4.663995 177 V 2.990896 4.591703 178 V 3.155636 5.126469 179 V 4.018613 10.853651 180 V 4.174533 10.154211 181 V 4.214262 10.610200 182 V 4.268077 10.215220 183 V 4.274141 10.388346 184 V 4.414603 10.638420 185 V 4.428132 10.559577 186 V 4.560183 10.555213 187 V 4.564662 10.636763 188 V 4.712807 11.132539 189 V 5.031656 12.108597 Total kinetic energy from orbitals= 4.960158368779D+02 Exact polarizability: 96.208 0.000 87.408 6.483 0.000 78.992 Approx polarizability: 131.463 0.000 142.596 10.735 0.000 114.211 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 --- -8.6002 -0.0010 -0.0006 0.0001 3.4130 5.1849 Low frequencies --- 109.4829 160.0283 236.5473 Diagonal vibrational polarizability: 12.0901774 3.4761834 9.7724044 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 -- 109.4804 160.0266 236.5465 Red. masses -- 5.2692 2.3089 4.1911 Frc consts -- 0.0372 0.0348 0.1382 IR Inten -- 0.0524 7.8516 4.4462 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.05 0.00 0.00 0.04 0.00 0.00 -0.07 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.04 0.00 0.00 -0.07 3 1 0.20 -0.09 0.06 0.02 0.02 0.03 0.14 -0.01 -0.07 4 1 -0.20 -0.09 -0.06 0.02 -0.02 0.03 0.14 0.01 -0.07 5 8 -0.06 0.04 0.30 -0.04 -0.02 0.10 -0.10 -0.01 0.16 6 8 0.06 0.04 -0.30 -0.04 0.02 0.10 -0.10 0.01 0.16 7 6 0.00 0.16 0.00 0.20 0.00 -0.19 -0.06 0.00 0.10 8 1 0.00 0.06 0.00 0.10 0.00 -0.64 -0.07 0.00 0.02 9 1 0.00 0.42 0.00 0.66 0.00 -0.14 0.03 0.00 0.11 10 6 -0.06 -0.03 -0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 11 6 -0.02 0.08 -0.06 -0.01 0.00 -0.04 -0.09 0.00 0.06 12 6 0.02 0.08 0.06 -0.01 0.00 -0.04 -0.09 0.00 0.06 13 6 0.06 -0.03 0.08 -0.02 0.00 0.00 -0.01 0.00 -0.11 14 6 0.08 -0.14 0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 15 6 -0.08 -0.14 -0.05 -0.04 0.00 0.00 0.21 0.00 -0.12 16 1 -0.12 -0.03 -0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 17 1 -0.04 0.14 -0.11 0.00 0.00 -0.06 -0.17 0.00 0.21 18 1 0.04 0.14 0.11 0.00 0.00 -0.06 -0.17 0.00 0.21 19 1 0.12 -0.03 0.16 -0.02 0.00 -0.01 0.00 0.00 -0.12 20 1 0.13 -0.25 0.04 -0.03 -0.01 -0.01 0.28 0.01 -0.28 21 1 -0.14 -0.10 -0.11 -0.03 -0.01 0.00 0.30 0.01 0.02 22 1 -0.13 -0.25 -0.04 -0.03 0.01 -0.01 0.28 -0.01 -0.28 23 1 0.14 -0.10 0.11 -0.03 0.01 0.00 0.30 -0.01 0.02 4 5 6 A A A Frequencies -- 250.4461 349.8834 366.9419 Red. masses -- 1.8138 2.4548 4.5020 Frc consts -- 0.0670 0.1771 0.3572 IR Inten -- 0.0727 1.3677 0.0503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.07 0.01 -0.03 0.05 -0.18 0.05 2 6 0.01 0.01 0.01 0.07 -0.01 -0.03 -0.05 -0.18 -0.05 3 1 0.02 0.02 -0.02 0.11 0.00 -0.03 0.03 -0.28 0.09 4 1 -0.02 0.02 0.02 0.11 0.00 -0.03 -0.03 -0.28 -0.09 5 8 -0.04 -0.02 0.05 0.07 0.00 0.00 0.21 0.03 -0.08 6 8 0.04 -0.02 -0.05 0.07 0.00 0.00 -0.21 0.03 0.08 7 6 0.00 -0.02 0.00 0.07 0.00 0.01 0.00 0.12 0.00 8 1 0.00 -0.06 0.00 0.07 0.00 0.02 0.00 0.31 0.00 9 1 0.00 0.03 0.00 0.05 0.00 0.01 0.00 0.04 0.00 10 6 0.00 0.01 -0.01 0.03 0.00 -0.07 -0.09 -0.03 0.04 11 6 -0.01 0.03 0.03 -0.08 0.00 0.13 -0.03 0.17 0.01 12 6 0.01 0.03 -0.03 -0.08 0.00 0.13 0.03 0.17 -0.01 13 6 0.00 0.01 0.01 0.03 0.00 -0.07 0.09 -0.03 -0.04 14 6 -0.17 -0.01 0.02 -0.12 0.00 -0.06 -0.02 -0.05 -0.02 15 6 0.17 -0.01 -0.02 -0.12 0.00 -0.06 0.02 -0.05 0.02 16 1 -0.01 0.01 -0.02 0.04 0.00 -0.09 -0.32 -0.03 0.02 17 1 -0.03 0.03 0.04 -0.26 0.00 0.48 -0.08 0.24 0.02 18 1 0.03 0.03 -0.04 -0.26 0.00 0.48 0.08 0.24 -0.02 19 1 0.01 0.01 0.02 0.04 0.00 -0.09 0.32 -0.03 -0.02 20 1 -0.36 0.17 0.25 -0.18 -0.01 0.08 -0.10 -0.02 0.09 21 1 0.39 -0.21 0.18 -0.20 0.00 -0.19 0.11 -0.07 0.15 22 1 0.36 0.17 -0.25 -0.18 0.01 0.08 0.10 -0.02 -0.09 23 1 -0.39 -0.21 -0.18 -0.20 0.00 -0.19 -0.11 -0.07 -0.15 7 8 9 A A A Frequencies -- 397.3121 489.1883 584.4750 Red. masses -- 4.5433 4.1545 4.1203 Frc consts -- 0.4226 0.5858 0.8293 IR Inten -- 0.4110 1.9126 0.3575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 0.04 0.02 0.00 0.11 0.09 0.03 0.00 2 6 0.09 0.09 -0.04 0.02 0.00 0.11 -0.09 0.03 0.00 3 1 -0.18 0.07 0.06 0.03 0.03 0.10 0.10 0.04 0.00 4 1 0.18 0.07 -0.06 0.03 -0.03 0.10 -0.10 0.04 0.00 5 8 -0.08 0.09 -0.04 0.17 0.01 -0.04 0.06 -0.10 0.05 6 8 0.08 0.09 0.04 0.17 -0.01 -0.04 -0.06 -0.10 -0.05 7 6 0.00 0.04 0.00 0.13 0.00 0.06 0.00 -0.06 0.00 8 1 0.00 -0.05 0.00 0.15 0.00 0.16 0.00 0.04 0.00 9 1 0.00 0.01 0.00 0.02 0.00 0.05 0.00 -0.02 0.00 10 6 -0.10 -0.04 0.10 -0.17 0.02 0.00 0.19 0.09 0.02 11 6 -0.14 -0.02 0.21 -0.20 0.00 -0.08 0.09 0.13 0.18 12 6 0.14 -0.02 -0.21 -0.20 0.00 -0.08 -0.09 0.13 -0.18 13 6 0.10 -0.04 -0.10 -0.17 -0.02 0.00 -0.19 0.09 -0.02 14 6 0.03 -0.16 -0.09 0.04 0.00 -0.01 -0.03 -0.09 -0.03 15 6 -0.03 -0.16 0.09 0.04 0.00 -0.01 0.03 -0.09 0.03 16 1 -0.02 -0.04 -0.05 -0.22 0.03 0.00 0.09 0.10 -0.12 17 1 -0.26 0.01 0.41 -0.13 -0.04 -0.16 0.13 -0.04 0.35 18 1 0.26 0.01 -0.41 -0.13 0.04 -0.16 -0.13 -0.04 -0.35 19 1 0.02 -0.04 0.05 -0.22 -0.03 0.00 -0.09 0.10 0.12 20 1 0.01 -0.17 -0.05 0.19 -0.02 -0.29 0.10 -0.10 -0.28 21 1 -0.02 -0.09 0.15 0.23 -0.03 0.24 -0.14 -0.10 -0.23 22 1 -0.01 -0.17 0.05 0.19 0.02 -0.29 -0.10 -0.10 0.28 23 1 0.02 -0.09 -0.15 0.23 0.03 0.24 0.14 -0.10 0.23 10 11 12 A A A Frequencies -- 621.1415 638.7637 716.7936 Red. masses -- 3.7236 5.9242 1.5326 Frc consts -- 0.8464 1.4242 0.4639 IR Inten -- 0.3767 4.0512 37.2828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.12 0.10 0.05 -0.21 0.02 -0.01 -0.06 2 6 0.05 0.05 -0.12 0.10 -0.05 -0.21 0.02 0.01 -0.06 3 1 -0.20 -0.07 0.17 0.10 -0.19 -0.12 0.05 -0.06 -0.04 4 1 0.20 -0.07 -0.17 0.10 0.19 -0.12 0.05 0.06 -0.04 5 8 -0.04 0.02 -0.02 -0.02 0.00 0.03 0.01 0.01 0.01 6 8 0.04 0.02 0.02 -0.02 0.00 0.03 0.01 -0.01 0.01 7 6 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 0.00 0.02 8 1 0.00 -0.11 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 9 1 0.00 -0.04 0.00 0.03 0.00 0.01 0.04 0.00 0.02 10 6 0.02 0.03 0.13 0.03 0.30 0.01 -0.02 -0.03 0.02 11 6 0.16 0.06 -0.14 -0.14 0.01 -0.07 -0.04 0.00 0.12 12 6 -0.16 0.06 0.14 -0.14 -0.01 -0.07 -0.04 0.00 0.12 13 6 -0.02 0.03 -0.13 0.03 -0.30 0.01 -0.02 0.03 0.02 14 6 -0.01 -0.11 -0.14 0.01 -0.05 0.22 -0.01 0.01 -0.05 15 6 0.01 -0.11 0.14 0.01 0.05 0.22 -0.01 -0.01 -0.05 16 1 0.02 0.03 -0.05 0.10 0.29 0.04 -0.03 -0.03 0.03 17 1 0.31 -0.02 -0.33 0.03 -0.19 -0.13 0.30 0.02 -0.59 18 1 -0.31 -0.02 0.33 0.03 0.19 -0.13 0.30 -0.02 -0.59 19 1 -0.02 0.03 0.05 0.10 -0.29 0.04 -0.03 0.03 0.03 20 1 -0.07 -0.04 -0.08 -0.04 0.09 0.21 -0.05 0.01 0.04 21 1 0.07 -0.09 0.24 -0.07 -0.07 0.04 -0.06 0.05 -0.09 22 1 0.07 -0.04 0.08 -0.04 -0.09 0.21 -0.05 -0.01 0.04 23 1 -0.07 -0.09 -0.24 -0.07 0.07 0.04 -0.06 -0.05 -0.09 13 14 15 A A A Frequencies -- 743.6825 793.6457 797.0874 Red. masses -- 9.8871 5.1405 3.9078 Frc consts -- 3.2218 1.9077 1.4628 IR Inten -- 0.2091 5.0977 0.0242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.17 0.00 0.02 0.20 0.15 -0.03 0.11 0.18 2 6 -0.12 -0.17 0.00 -0.02 0.20 -0.15 -0.03 -0.11 0.18 3 1 -0.03 0.05 0.05 0.00 0.16 0.18 -0.17 0.25 0.13 4 1 -0.03 -0.05 0.05 0.00 0.16 -0.18 -0.17 -0.25 0.13 5 8 -0.05 0.48 -0.04 0.18 -0.15 0.05 -0.02 -0.06 -0.03 6 8 -0.05 -0.48 -0.04 -0.18 -0.15 -0.05 -0.02 0.06 -0.03 7 6 0.18 0.00 0.16 0.00 -0.04 0.00 -0.05 0.00 -0.04 8 1 0.16 0.00 -0.02 0.00 0.27 0.00 -0.04 0.00 0.00 9 1 0.44 0.00 0.23 0.00 0.03 0.00 -0.12 0.00 -0.05 10 6 0.04 0.04 -0.01 -0.08 0.11 0.01 0.08 0.20 0.02 11 6 0.03 0.00 0.00 -0.11 -0.10 -0.05 -0.03 0.01 0.03 12 6 0.03 0.00 0.00 0.11 -0.10 0.05 -0.03 -0.01 0.03 13 6 0.04 -0.04 -0.01 0.08 0.11 -0.01 0.08 -0.20 0.02 14 6 0.00 -0.01 -0.03 0.06 -0.02 0.02 0.03 -0.08 -0.16 15 6 0.00 0.01 -0.03 -0.06 -0.02 -0.02 0.03 0.08 -0.16 16 1 0.16 0.04 -0.07 0.22 0.11 -0.06 0.20 0.20 0.04 17 1 0.02 -0.01 0.04 -0.15 -0.03 -0.06 0.16 -0.15 -0.10 18 1 0.02 0.01 0.04 0.15 -0.03 0.06 0.16 0.15 -0.10 19 1 0.16 -0.04 -0.07 -0.22 0.11 0.06 0.20 -0.20 0.04 20 1 -0.01 -0.02 -0.01 -0.07 -0.07 0.31 -0.07 0.02 -0.06 21 1 -0.02 0.00 -0.07 0.09 -0.05 0.19 -0.08 0.13 -0.28 22 1 -0.01 0.02 -0.01 0.07 -0.07 -0.31 -0.07 -0.02 -0.06 23 1 -0.02 0.00 -0.07 -0.09 -0.05 -0.19 -0.08 -0.13 -0.28 16 17 18 A A A Frequencies -- 832.8972 835.1776 870.1575 Red. masses -- 1.5246 2.6299 2.1879 Frc consts -- 0.6231 1.0808 0.9760 IR Inten -- 7.4318 4.5486 7.1002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.03 -0.06 -0.06 0.09 0.02 0.10 0.05 2 6 -0.02 0.00 0.03 0.06 -0.06 -0.09 0.02 -0.10 0.05 3 1 0.01 0.08 0.00 -0.15 -0.24 0.17 0.01 0.28 -0.02 4 1 0.01 -0.08 0.00 0.15 -0.24 -0.17 0.01 -0.28 -0.02 5 8 0.01 0.00 0.00 -0.03 0.04 -0.03 -0.02 -0.02 -0.01 6 8 0.01 0.00 0.00 0.03 0.04 0.03 -0.02 0.02 -0.01 7 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 8 1 0.00 0.00 -0.01 0.00 -0.10 0.00 -0.02 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.07 0.00 -0.03 10 6 0.02 -0.05 -0.02 0.00 0.11 0.03 0.04 -0.03 -0.10 11 6 -0.06 -0.01 -0.04 0.06 -0.03 0.04 -0.03 0.00 0.03 12 6 -0.06 0.01 -0.04 -0.06 -0.03 -0.04 -0.03 0.00 0.03 13 6 0.02 0.05 -0.02 0.00 0.11 -0.03 0.04 0.03 -0.10 14 6 0.10 0.05 0.04 0.02 -0.01 0.18 -0.03 0.13 0.08 15 6 0.10 -0.05 0.04 -0.02 -0.01 -0.18 -0.03 -0.13 0.08 16 1 0.00 -0.05 -0.07 -0.03 0.11 0.14 0.19 -0.02 -0.38 17 1 -0.07 -0.01 -0.02 0.14 -0.20 0.13 0.07 0.01 -0.19 18 1 -0.07 0.01 -0.02 -0.14 -0.20 -0.13 0.07 -0.01 -0.19 19 1 0.00 0.05 -0.07 0.03 0.11 -0.14 0.19 0.02 -0.38 20 1 -0.19 0.34 0.34 0.01 -0.16 0.32 0.11 -0.03 -0.04 21 1 -0.23 0.28 -0.22 0.01 -0.16 -0.23 0.10 -0.31 0.15 22 1 -0.19 -0.34 0.34 -0.01 -0.16 -0.32 0.11 0.03 -0.04 23 1 -0.23 -0.28 -0.22 -0.01 -0.16 0.23 0.10 0.31 0.15 19 20 21 A A A Frequencies -- 952.3337 963.0756 964.0622 Red. masses -- 2.2666 2.4475 1.4015 Frc consts -- 1.2112 1.3375 0.7675 IR Inten -- 15.6061 0.2317 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 -0.02 0.01 -0.01 0.02 0.01 -0.02 2 6 -0.01 0.00 -0.12 -0.02 -0.01 -0.01 -0.02 0.01 0.02 3 1 0.07 -0.18 0.19 -0.02 -0.02 0.01 0.04 0.05 -0.03 4 1 -0.07 -0.18 -0.19 -0.02 0.02 0.01 -0.04 0.05 0.03 5 8 0.01 0.07 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.00 6 8 -0.01 0.07 0.00 0.01 0.02 -0.01 0.01 0.00 0.00 7 6 0.00 -0.15 0.00 0.04 0.00 0.03 0.00 0.00 0.00 8 1 0.00 -0.27 0.00 0.04 0.00 0.03 0.00 0.00 0.00 9 1 0.00 -0.08 0.00 0.02 0.00 0.02 0.00 -0.02 0.00 10 6 0.08 -0.05 -0.02 -0.13 0.11 -0.05 -0.03 -0.01 -0.01 11 6 -0.07 0.02 -0.08 0.14 0.04 0.07 0.09 0.00 -0.07 12 6 0.07 0.02 0.08 0.14 -0.04 0.07 -0.09 0.00 0.07 13 6 -0.08 -0.05 0.02 -0.13 -0.11 -0.05 0.03 -0.01 0.01 14 6 -0.05 0.01 0.02 0.01 0.08 0.01 0.04 0.01 -0.02 15 6 0.05 0.01 -0.02 0.01 -0.08 0.01 -0.04 0.01 0.02 16 1 0.24 -0.05 -0.02 -0.41 0.12 -0.24 -0.10 0.00 -0.04 17 1 -0.35 0.21 0.19 0.14 0.05 0.10 -0.20 -0.08 0.62 18 1 0.35 0.21 -0.19 0.14 -0.05 0.10 0.20 -0.08 -0.62 19 1 -0.24 -0.05 0.02 -0.41 -0.12 -0.24 0.10 0.00 0.04 20 1 0.03 0.06 -0.18 -0.06 0.37 -0.10 -0.03 0.01 0.12 21 1 -0.04 0.00 -0.17 -0.08 0.07 -0.04 0.05 0.02 0.15 22 1 -0.03 0.06 0.18 -0.06 -0.37 -0.10 0.03 0.01 -0.12 23 1 0.04 0.00 0.17 -0.08 -0.07 -0.04 -0.05 0.02 -0.15 22 23 24 A A A Frequencies -- 987.3210 999.6681 1025.0899 Red. masses -- 2.7187 4.8971 4.5524 Frc consts -- 1.5615 2.8834 2.8185 IR Inten -- 37.2150 15.9467 10.8530 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.05 0.05 0.25 -0.10 0.12 0.14 -0.08 -0.11 2 6 -0.09 0.05 -0.05 0.25 0.10 0.12 -0.14 -0.08 0.11 3 1 0.27 0.01 0.06 0.33 -0.06 0.10 0.30 -0.20 -0.07 4 1 -0.27 0.01 -0.06 0.33 0.06 0.10 -0.30 -0.20 0.07 5 8 0.03 0.08 0.02 -0.05 0.15 -0.01 -0.01 0.09 0.01 6 8 -0.03 0.08 -0.02 -0.05 -0.15 -0.01 0.01 0.09 -0.01 7 6 0.00 -0.21 0.00 -0.25 0.00 -0.21 0.00 -0.14 0.00 8 1 0.00 -0.30 0.00 -0.26 0.00 -0.25 0.00 -0.31 0.00 9 1 0.00 -0.13 0.00 -0.21 0.00 -0.20 0.00 -0.13 0.00 10 6 -0.05 -0.08 -0.04 -0.03 0.01 -0.01 -0.04 0.25 0.01 11 6 0.06 0.02 0.11 -0.02 0.01 0.02 -0.09 -0.09 -0.05 12 6 -0.06 0.02 -0.11 -0.02 -0.01 0.02 0.09 -0.09 0.05 13 6 0.05 -0.08 0.04 -0.03 -0.01 -0.01 0.04 0.25 -0.01 14 6 0.07 0.04 0.02 0.00 0.01 0.00 0.00 -0.07 -0.12 15 6 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.00 -0.07 0.12 16 1 -0.20 -0.08 -0.12 -0.29 0.02 0.03 -0.11 0.25 0.14 17 1 0.29 -0.11 -0.16 0.04 -0.04 -0.02 -0.07 -0.13 -0.05 18 1 -0.29 -0.11 0.16 0.04 0.04 -0.02 0.07 -0.13 0.05 19 1 0.20 -0.08 0.12 -0.29 -0.02 0.03 0.11 0.25 -0.14 20 1 -0.04 0.06 0.21 -0.01 0.07 -0.01 -0.02 -0.13 -0.04 21 1 0.08 0.07 0.23 0.00 0.06 0.03 -0.01 -0.10 0.08 22 1 0.04 0.06 -0.21 -0.01 -0.07 -0.01 0.02 -0.13 0.04 23 1 -0.08 0.07 -0.23 0.00 -0.06 0.03 0.01 -0.10 -0.08 25 26 27 A A A Frequencies -- 1029.7287 1052.0726 1066.8340 Red. masses -- 2.4706 2.1512 3.1603 Frc consts -- 1.5435 1.4029 2.1192 IR Inten -- 8.2497 1.1050 11.1754 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.01 0.06 0.05 -0.07 0.16 -0.04 0.06 2 6 -0.05 0.10 0.01 -0.06 0.05 0.07 -0.16 -0.04 -0.06 3 1 -0.12 -0.41 0.13 0.09 0.17 -0.12 -0.02 -0.05 0.06 4 1 -0.12 0.41 0.13 -0.09 0.17 0.12 0.02 -0.05 -0.06 5 8 0.02 0.02 0.01 0.00 0.01 0.02 -0.11 -0.04 -0.07 6 8 0.02 -0.02 0.01 0.00 0.01 -0.02 0.11 -0.04 0.07 7 6 -0.01 0.00 0.00 0.00 -0.05 0.00 0.00 0.15 0.00 8 1 -0.02 0.00 -0.04 0.00 0.01 0.00 0.00 -0.07 0.00 9 1 0.04 0.00 0.01 0.00 -0.07 0.00 0.00 -0.11 0.00 10 6 0.08 0.05 0.07 0.01 -0.05 0.17 0.10 0.00 -0.02 11 6 -0.04 -0.01 -0.03 0.00 0.04 -0.03 -0.04 0.02 0.02 12 6 -0.04 0.01 -0.03 0.00 0.04 0.03 0.04 0.02 -0.02 13 6 0.08 -0.05 0.07 -0.01 -0.05 -0.17 -0.10 0.00 0.02 14 6 -0.01 0.18 -0.06 0.02 -0.02 0.07 0.12 0.00 -0.01 15 6 -0.01 -0.18 -0.06 -0.02 -0.02 -0.07 -0.12 0.00 0.01 16 1 0.05 0.04 0.00 0.02 -0.06 0.54 0.35 -0.01 0.00 17 1 0.06 -0.20 0.06 -0.10 0.18 -0.05 -0.10 0.17 -0.10 18 1 0.06 0.20 0.06 0.10 0.18 0.05 0.10 0.17 0.10 19 1 0.05 -0.04 0.00 -0.02 -0.06 -0.54 -0.35 -0.01 0.00 20 1 0.03 0.15 -0.10 0.02 -0.11 0.14 -0.07 0.08 0.30 21 1 0.01 -0.36 -0.14 0.01 -0.12 -0.09 0.12 -0.06 0.33 22 1 0.03 -0.15 -0.10 -0.02 -0.11 -0.14 0.07 0.08 -0.30 23 1 0.01 0.36 -0.14 -0.01 -0.12 0.09 -0.12 -0.06 -0.33 28 29 30 A A A Frequencies -- 1092.1341 1117.6417 1138.0521 Red. masses -- 2.8697 2.7991 2.1715 Frc consts -- 2.0167 2.0600 1.6571 IR Inten -- 23.6712 12.4229 130.4225 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.06 -0.15 -0.04 -0.12 -0.08 0.04 -0.02 2 6 0.11 -0.13 -0.06 0.15 -0.04 0.12 -0.08 -0.04 -0.02 3 1 0.00 0.18 -0.08 -0.13 -0.22 -0.05 -0.02 -0.27 0.11 4 1 0.00 -0.18 -0.08 0.13 -0.22 0.05 -0.02 0.27 0.11 5 8 -0.04 -0.02 0.00 0.07 0.04 0.05 0.09 0.03 0.09 6 8 -0.04 0.02 0.00 -0.07 0.04 -0.05 0.09 -0.03 0.09 7 6 0.02 0.00 -0.01 0.00 -0.10 0.00 -0.07 0.00 -0.19 8 1 0.03 0.00 0.07 0.00 0.05 0.00 0.04 0.00 0.24 9 1 -0.10 0.00 -0.03 0.00 0.11 0.00 -0.40 0.00 -0.21 10 6 -0.06 -0.03 0.16 0.09 0.01 -0.01 -0.02 0.01 -0.01 11 6 0.01 -0.01 -0.03 0.00 0.03 0.01 0.02 0.01 0.01 12 6 0.01 0.01 -0.03 0.00 0.03 -0.01 0.02 -0.01 0.01 13 6 -0.06 0.03 0.16 -0.09 0.01 0.01 -0.02 -0.01 -0.01 14 6 -0.02 0.10 -0.07 0.12 0.00 -0.02 0.00 -0.02 0.01 15 6 -0.02 -0.10 -0.07 -0.12 0.00 0.02 0.00 0.02 0.01 16 1 0.26 -0.04 0.24 0.40 0.00 -0.04 0.29 0.01 -0.15 17 1 -0.18 0.17 0.06 -0.03 0.08 -0.01 -0.13 0.27 -0.08 18 1 -0.18 -0.17 0.06 0.03 0.08 0.01 -0.13 -0.27 -0.08 19 1 0.26 0.04 0.24 -0.40 0.00 0.04 0.29 -0.01 -0.15 20 1 -0.04 0.34 -0.21 -0.07 0.09 0.27 -0.01 0.06 -0.06 21 1 -0.02 0.10 0.08 0.10 -0.12 0.27 -0.02 0.14 0.07 22 1 -0.04 -0.34 -0.21 0.07 0.09 -0.27 -0.01 -0.06 -0.06 23 1 -0.02 -0.10 0.08 -0.10 -0.12 -0.27 -0.02 -0.14 0.07 31 32 33 A A A Frequencies -- 1154.9736 1169.3289 1191.1385 Red. masses -- 1.2941 1.0813 2.0109 Frc consts -- 1.0171 0.8711 1.6810 IR Inten -- 26.5024 8.2255 112.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 0.02 0.01 0.00 0.05 -0.05 0.04 2 6 0.02 0.04 0.03 0.02 -0.01 0.00 0.05 0.05 0.04 3 1 -0.04 -0.23 0.11 -0.06 -0.23 0.10 -0.07 -0.18 0.08 4 1 -0.04 0.23 0.11 -0.06 0.23 0.10 -0.07 0.18 0.08 5 8 -0.02 -0.01 -0.04 -0.01 -0.01 -0.01 -0.11 0.00 -0.02 6 8 -0.02 0.01 -0.04 -0.01 0.01 -0.01 -0.11 0.00 -0.02 7 6 -0.02 0.00 0.09 -0.01 0.00 0.03 0.21 0.00 -0.04 8 1 -0.11 0.00 -0.26 -0.04 0.00 -0.09 0.37 0.00 0.62 9 1 0.29 0.00 0.12 0.09 0.00 0.04 -0.49 0.00 -0.13 10 6 0.01 0.02 -0.03 -0.01 -0.02 0.02 0.02 0.01 -0.02 11 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 12 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.01 0.00 13 6 0.01 -0.02 -0.03 -0.01 0.02 0.02 0.02 -0.01 -0.02 14 6 0.00 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 16 1 0.24 0.02 -0.02 0.15 -0.02 -0.32 0.00 0.01 -0.09 17 1 -0.22 0.43 -0.14 0.16 -0.30 0.08 -0.05 0.10 -0.04 18 1 -0.22 -0.43 -0.14 0.16 0.30 0.08 -0.05 -0.10 -0.04 19 1 0.24 -0.02 -0.02 0.15 0.02 -0.32 0.00 -0.01 -0.09 20 1 -0.01 0.11 -0.08 -0.01 -0.01 -0.02 0.00 -0.04 0.03 21 1 0.00 0.06 0.04 0.01 0.34 0.25 0.01 0.05 0.04 22 1 -0.01 -0.11 -0.08 -0.01 0.01 -0.02 0.00 0.04 0.03 23 1 0.00 -0.06 0.04 0.01 -0.34 0.25 0.01 -0.05 0.04 34 35 36 A A A Frequencies -- 1208.3398 1219.0136 1268.7619 Red. masses -- 1.2829 1.0611 1.1828 Frc consts -- 1.1036 0.9290 1.1219 IR Inten -- 3.1988 0.0082 0.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.00 0.00 0.00 -0.01 0.00 0.03 2 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 3 1 0.06 0.05 -0.02 -0.02 -0.07 0.03 -0.05 0.15 -0.03 4 1 0.06 -0.05 -0.02 0.02 -0.07 -0.03 0.05 0.15 0.03 5 8 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.00 0.00 6 8 0.00 -0.01 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 7 6 0.02 0.00 -0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 8 1 0.03 0.00 0.05 0.00 0.71 0.00 0.00 0.03 0.00 9 1 -0.05 0.00 -0.02 0.00 -0.69 0.00 0.00 -0.01 0.00 10 6 0.01 -0.02 -0.07 0.00 0.00 0.00 0.04 0.01 -0.01 11 6 0.00 -0.04 0.02 0.00 0.00 0.00 -0.02 -0.01 -0.01 12 6 0.00 0.04 0.02 0.00 0.00 0.00 0.02 -0.01 0.01 13 6 0.01 0.02 -0.07 0.00 0.00 0.00 -0.04 0.01 0.01 14 6 -0.03 -0.03 0.04 0.00 0.00 0.00 0.07 0.00 -0.01 15 6 -0.03 0.03 0.04 0.00 0.00 0.00 -0.07 0.00 0.01 16 1 0.20 -0.03 0.31 0.00 0.00 -0.04 -0.34 0.01 0.06 17 1 0.13 -0.21 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 1 0.13 0.21 0.02 0.00 0.00 0.00 0.02 -0.02 0.01 19 1 0.20 0.03 0.31 0.00 0.00 0.04 0.34 0.01 -0.06 20 1 -0.02 0.40 -0.34 0.00 0.00 -0.01 -0.04 0.40 -0.13 21 1 -0.01 0.02 0.05 0.01 0.01 0.01 0.04 -0.39 -0.10 22 1 -0.02 -0.40 -0.34 0.00 0.00 0.01 0.04 0.40 0.13 23 1 -0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.04 -0.39 0.10 37 38 39 A A A Frequencies -- 1289.1538 1303.3106 1326.1980 Red. masses -- 1.4867 1.6368 1.2616 Frc consts -- 1.4558 1.6381 1.3073 IR Inten -- 3.0348 0.6020 0.2717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.05 -0.02 0.06 -0.01 0.03 -0.02 2 6 -0.02 0.06 -0.02 0.05 -0.02 -0.06 0.01 0.03 0.02 3 1 -0.19 0.29 -0.16 0.11 0.23 -0.04 0.33 -0.27 0.10 4 1 -0.19 -0.29 -0.16 -0.11 0.23 0.04 -0.33 -0.27 -0.10 5 8 0.01 0.02 0.02 0.00 0.00 0.00 -0.02 -0.02 -0.02 6 8 0.01 -0.02 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 8 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.11 0.00 9 1 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.10 0.00 10 6 0.11 0.02 0.02 0.02 0.00 -0.11 -0.08 -0.01 -0.01 11 6 -0.03 0.03 0.00 0.01 0.02 0.01 0.02 0.03 0.00 12 6 -0.03 -0.03 0.00 -0.01 0.02 -0.01 -0.02 0.03 0.00 13 6 0.11 -0.02 0.02 -0.02 0.00 0.11 0.08 -0.01 0.01 14 6 -0.04 0.02 -0.01 -0.01 0.02 -0.09 0.01 -0.01 -0.01 15 6 -0.04 -0.02 -0.01 0.01 0.02 0.09 -0.01 -0.01 0.01 16 1 -0.27 0.03 -0.08 0.04 -0.02 0.53 0.33 -0.02 0.14 17 1 -0.08 0.14 -0.07 0.04 -0.04 0.02 0.11 -0.13 0.05 18 1 -0.08 -0.14 -0.07 -0.04 -0.04 -0.02 -0.11 -0.13 -0.05 19 1 -0.27 -0.03 -0.08 -0.04 -0.02 -0.53 -0.33 -0.02 -0.14 20 1 0.00 0.10 -0.15 -0.02 -0.28 0.17 -0.01 0.22 -0.15 21 1 0.03 0.30 0.31 -0.03 -0.09 -0.05 0.00 -0.21 -0.11 22 1 0.00 -0.10 -0.15 0.02 -0.28 -0.17 0.01 0.22 0.15 23 1 0.03 -0.30 0.31 0.03 -0.09 0.05 0.00 -0.21 0.11 40 41 42 A A A Frequencies -- 1338.1152 1348.2329 1372.7463 Red. masses -- 1.3025 1.3190 1.6603 Frc consts -- 1.3741 1.4126 1.8434 IR Inten -- 0.7017 0.0024 0.3833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.03 0.01 -0.03 0.01 0.00 0.12 0.00 2 6 -0.01 -0.07 -0.03 -0.01 -0.03 -0.01 0.00 -0.12 0.00 3 1 -0.13 0.43 -0.17 0.07 0.14 -0.06 0.06 -0.34 0.20 4 1 0.13 0.43 0.17 -0.07 0.14 0.06 0.06 0.34 0.20 5 8 0.02 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 -0.01 6 8 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.01 0.02 -0.01 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.00 -0.13 0.00 0.00 -0.04 0.00 -0.02 0.00 -0.04 9 1 0.00 -0.18 0.00 0.00 -0.07 0.00 -0.01 0.00 0.00 10 6 -0.05 0.01 0.01 -0.04 -0.01 0.05 0.09 -0.05 0.01 11 6 -0.02 0.04 -0.01 0.03 -0.02 0.01 -0.02 0.01 -0.01 12 6 0.02 0.04 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 13 6 0.05 0.01 -0.01 0.04 -0.01 -0.05 0.09 0.05 0.01 14 6 0.00 -0.02 0.03 0.00 0.07 -0.06 -0.01 -0.05 0.02 15 6 0.00 -0.02 -0.03 0.00 0.07 0.06 -0.01 0.05 0.02 16 1 0.34 0.00 -0.04 0.13 0.00 -0.35 -0.48 -0.04 0.00 17 1 0.13 -0.22 0.07 -0.07 0.15 -0.04 -0.03 0.03 -0.03 18 1 -0.13 -0.22 -0.07 0.07 0.15 0.04 -0.03 -0.03 -0.03 19 1 -0.34 0.00 0.04 -0.13 0.00 0.35 -0.48 0.04 0.00 20 1 0.01 0.15 -0.12 0.00 -0.18 0.17 -0.01 0.18 -0.19 21 1 0.02 0.05 0.05 -0.03 -0.37 -0.29 0.00 -0.08 -0.05 22 1 -0.01 0.15 0.12 0.00 -0.18 -0.17 -0.01 -0.18 -0.19 23 1 -0.02 0.05 -0.05 0.03 -0.37 0.29 0.00 0.08 -0.05 43 44 45 A A A Frequencies -- 1379.7707 1394.6565 1397.2985 Red. masses -- 1.2490 1.4825 1.3175 Frc consts -- 1.4010 1.6989 1.5156 IR Inten -- 8.3387 0.2794 1.3908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.01 -0.06 -0.02 0.02 -0.03 -0.04 0.00 2 6 -0.06 -0.02 0.01 0.06 -0.02 -0.02 -0.03 0.04 0.00 3 1 0.57 -0.06 0.04 0.52 0.13 -0.05 0.42 0.13 -0.08 4 1 0.57 0.06 0.04 -0.52 0.13 0.05 0.42 -0.13 -0.08 5 8 -0.01 -0.02 -0.02 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 6 8 -0.01 0.02 -0.02 0.02 -0.01 0.03 -0.01 0.00 -0.01 7 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 1 0.02 0.00 0.03 0.00 0.21 0.00 0.02 0.00 0.03 9 1 0.00 0.00 0.00 0.00 0.18 0.00 0.01 0.00 0.00 10 6 0.02 0.03 -0.02 0.07 0.00 0.06 0.01 0.00 0.08 11 6 0.00 0.01 0.00 -0.07 0.03 -0.04 -0.01 0.01 -0.01 12 6 0.00 -0.01 0.00 0.07 0.03 0.04 -0.01 -0.01 -0.01 13 6 0.02 -0.03 -0.02 -0.07 0.00 -0.06 0.01 0.00 0.08 14 6 -0.01 0.06 -0.02 0.01 0.01 0.01 0.00 -0.06 0.01 15 6 -0.01 -0.06 -0.02 -0.01 0.01 -0.01 0.00 0.06 0.01 16 1 -0.02 0.03 0.21 -0.12 0.00 -0.19 0.08 0.00 -0.43 17 1 0.00 0.02 0.00 0.09 -0.25 0.05 -0.02 0.02 0.00 18 1 0.00 -0.02 0.00 -0.09 -0.25 -0.05 -0.02 -0.02 0.00 19 1 -0.02 -0.03 0.21 0.12 0.00 0.19 0.08 0.00 -0.43 20 1 0.01 -0.13 0.10 0.01 -0.10 0.10 0.01 0.14 -0.19 21 1 0.02 0.20 0.21 0.02 0.08 0.07 -0.03 -0.11 -0.15 22 1 0.01 0.13 0.10 -0.01 -0.10 -0.10 0.01 -0.14 -0.19 23 1 0.02 -0.20 0.21 -0.02 0.08 -0.07 -0.03 0.11 -0.15 46 47 48 A A A Frequencies -- 1410.6921 1457.6543 1523.2557 Red. masses -- 1.5028 1.2772 1.0745 Frc consts -- 1.7620 1.5989 1.4689 IR Inten -- 0.5820 9.1881 1.1251 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 -0.03 0.05 -0.02 0.01 0.00 0.00 0.00 2 6 -0.05 0.04 0.03 -0.05 -0.02 -0.01 0.00 0.00 0.00 3 1 -0.34 -0.20 0.07 -0.18 0.08 -0.03 0.01 0.00 0.00 4 1 0.34 -0.20 -0.07 0.18 0.08 0.03 -0.01 0.00 0.00 5 8 0.00 0.00 0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 6 8 0.00 0.00 -0.01 0.03 0.01 0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 8 1 0.00 -0.08 0.00 0.00 0.62 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 0.71 0.00 0.00 0.01 0.00 10 6 0.02 -0.05 0.00 -0.02 0.00 -0.01 0.00 0.00 -0.01 11 6 -0.09 0.06 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.09 0.06 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 13 6 -0.02 -0.05 0.00 0.02 0.00 0.01 0.00 0.00 0.01 14 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 15 6 0.00 0.04 0.03 0.00 0.00 0.00 0.00 0.04 -0.04 16 1 -0.05 -0.05 -0.02 0.05 0.00 0.00 0.00 0.01 0.01 17 1 0.20 -0.43 0.11 -0.01 0.02 0.00 -0.01 0.01 0.00 18 1 -0.20 -0.43 -0.11 0.01 0.02 0.00 0.01 0.01 0.00 19 1 0.05 -0.05 0.02 -0.05 0.00 0.00 0.00 0.01 -0.01 20 1 0.01 -0.16 0.11 0.00 -0.01 0.00 0.29 -0.27 -0.32 21 1 -0.01 -0.16 -0.11 0.00 -0.01 -0.01 0.32 -0.24 0.28 22 1 -0.01 -0.16 -0.11 0.00 -0.01 0.00 -0.29 -0.27 0.32 23 1 0.01 -0.16 0.11 0.00 -0.01 0.01 -0.32 -0.24 -0.28 49 50 51 A A A Frequencies -- 1541.0184 1589.9768 1688.4192 Red. masses -- 1.0980 1.0941 5.7199 Frc consts -- 1.5362 1.6296 9.6072 IR Inten -- 6.4695 4.8697 1.0695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 2 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 3 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.03 0.00 4 1 0.03 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.01 0.00 0.01 -0.07 0.00 -0.05 0.00 0.00 0.00 8 1 -0.02 0.00 -0.11 0.13 0.00 0.67 0.00 0.00 0.00 9 1 -0.11 0.00 -0.02 0.70 0.00 0.07 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 11 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.05 0.46 -0.02 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 -0.46 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 0.00 14 6 0.00 -0.04 -0.05 0.00 -0.01 -0.01 0.00 -0.01 0.01 15 6 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 0.01 0.01 16 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 -0.07 0.13 17 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.12 0.19 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.37 0.12 0.19 19 1 0.01 0.00 -0.03 0.00 0.00 0.00 0.25 0.07 0.13 20 1 -0.29 0.26 0.31 -0.05 0.05 0.04 0.04 -0.01 -0.06 21 1 0.32 -0.24 0.27 0.05 -0.04 0.05 -0.04 0.00 -0.05 22 1 -0.29 -0.26 0.31 -0.05 -0.05 0.04 0.04 0.01 -0.06 23 1 0.32 0.24 0.27 0.05 0.04 0.05 -0.04 0.00 -0.05 52 53 54 A A A Frequencies -- 2984.5643 3066.1376 3070.1677 Red. masses -- 1.0697 1.0607 1.0961 Frc consts -- 5.6140 5.8755 6.0872 IR Inten -- 101.5128 16.4200 88.7090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 0.00 0.01 0.01 0.00 0.03 0.07 0.00 0.05 0.11 4 1 0.00 -0.01 0.01 0.00 0.03 -0.07 0.00 -0.05 0.11 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.07 0.00 0.00 0.00 -0.08 0.00 0.04 8 1 0.19 0.00 -0.07 0.00 0.00 0.00 0.93 0.00 -0.24 9 1 -0.14 0.00 0.97 0.00 0.00 0.00 0.01 0.00 -0.17 10 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.02 0.00 20 1 -0.01 0.00 -0.01 0.40 0.16 0.19 -0.01 0.00 0.00 21 1 0.00 0.00 0.00 0.40 0.17 -0.26 0.03 0.01 -0.02 22 1 -0.01 0.00 -0.01 -0.40 0.16 -0.19 -0.01 0.00 0.00 23 1 0.00 0.00 0.00 -0.40 0.17 0.26 0.03 -0.01 -0.02 55 56 57 A A A Frequencies -- 3073.3411 3075.8188 3086.9230 Red. masses -- 1.0872 1.0626 1.0869 Frc consts -- 6.0506 5.9229 6.1023 IR Inten -- 1.6977 33.7162 75.6064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.02 -0.05 2 6 0.00 -0.02 0.05 0.00 0.00 0.00 0.00 0.02 -0.05 3 1 0.01 0.26 0.64 0.00 -0.02 -0.04 0.01 0.23 0.57 4 1 -0.01 0.26 -0.64 0.00 0.02 -0.04 0.01 -0.23 0.57 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 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 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.06 0.00 -0.02 -0.15 0.00 0.04 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 -0.01 15 6 0.00 0.00 -0.01 0.00 0.03 -0.04 0.00 0.01 -0.01 16 1 0.00 -0.13 0.00 0.00 0.21 0.00 0.00 -0.29 -0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 19 1 0.00 -0.13 0.00 0.00 -0.21 0.00 0.00 0.29 -0.01 20 1 -0.06 -0.02 -0.03 0.40 0.16 0.18 0.07 0.03 0.04 21 1 -0.06 -0.03 0.04 -0.38 -0.16 0.24 -0.09 -0.04 0.06 22 1 0.06 -0.02 0.03 0.40 -0.16 0.18 0.07 -0.03 0.04 23 1 0.06 -0.03 -0.04 -0.38 0.16 0.24 -0.09 0.04 0.06 58 59 60 A A A Frequencies -- 3095.4348 3099.2628 3100.0090 Red. masses -- 1.0860 1.1066 1.0877 Frc consts -- 6.1307 6.2628 6.1586 IR Inten -- 81.5857 0.1316 5.8271 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 3 1 0.00 0.05 0.13 0.00 0.00 0.00 0.00 0.12 0.29 4 1 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.12 0.29 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.02 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.05 0.00 14 6 0.00 0.00 -0.01 0.07 0.00 0.00 0.00 0.01 0.01 15 6 0.00 0.00 0.01 -0.07 0.00 0.00 0.00 -0.01 0.01 16 1 0.02 0.68 0.01 0.00 0.02 0.00 0.02 0.60 0.01 17 1 -0.04 -0.03 -0.02 0.00 0.00 0.00 -0.03 -0.03 -0.01 18 1 0.04 -0.03 0.02 0.00 0.00 0.00 -0.03 0.03 -0.01 19 1 -0.02 0.68 -0.01 0.00 0.02 0.00 0.02 -0.60 0.01 20 1 0.07 0.03 0.04 -0.43 -0.18 -0.22 -0.11 -0.04 -0.05 21 1 0.05 0.02 -0.03 0.37 0.17 -0.25 0.09 0.04 -0.06 22 1 -0.07 0.03 -0.04 0.43 -0.18 0.22 -0.11 0.04 -0.05 23 1 -0.05 0.02 0.03 -0.37 0.17 0.25 0.09 -0.04 -0.06 61 62 63 A A A Frequencies -- 3118.6779 3183.5000 3205.7704 Red. masses -- 1.1058 1.0857 1.1016 Frc consts -- 6.3367 6.4826 6.6704 IR Inten -- 41.3614 8.3423 31.6193 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 4 1 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 12 6 0.00 0.00 0.00 0.04 -0.03 0.02 -0.05 0.04 -0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.04 0.00 17 1 0.00 0.00 0.00 0.52 0.39 0.26 0.52 0.40 0.26 18 1 0.00 0.00 0.00 -0.52 0.39 -0.26 0.52 -0.40 0.26 19 1 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 20 1 -0.42 -0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.38 -0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.42 0.18 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.38 0.17 0.26 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 -- 897.321741528.020481667.53757 X 0.99994 0.00000 0.01113 Y 0.00000 1.00000 0.00000 Z -0.01113 0.00000 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09652 0.05668 0.05194 Rotational constants (GHZ): 2.01125 1.18110 1.08228 Zero-point vibrational energy 525838.4 (Joules/Mol) 125.67840 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.52 230.24 340.34 360.34 503.40 (Kelvin) 527.95 571.64 703.83 840.93 893.68 919.04 1031.30 1069.99 1141.88 1146.83 1198.35 1201.63 1251.96 1370.19 1385.65 1387.07 1420.53 1438.30 1474.87 1481.55 1513.70 1534.93 1571.34 1608.04 1637.40 1661.75 1682.40 1713.78 1738.53 1753.89 1825.46 1854.80 1875.17 1908.10 1925.25 1939.80 1975.07 1985.18 2006.60 2010.40 2029.67 2097.24 2191.62 2217.18 2287.62 2429.26 4294.12 4411.48 4417.28 4421.85 4425.41 4441.39 4453.63 4459.14 4460.22 4487.08 4580.34 4612.38 Zero-point correction= 0.200281 (Hartree/Particle) Thermal correction to Energy= 0.208325 Thermal correction to Enthalpy= 0.209270 Thermal correction to Gibbs Free Energy= 0.167563 Sum of electronic and zero-point Energies= -500.384599 Sum of electronic and thermal Energies= -500.376555 Sum of electronic and thermal Enthalpies= -500.375610 Sum of electronic and thermal Free Energies= -500.417317 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.726 33.759 87.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.215 Vibrational 128.949 27.797 17.596 Vibration 1 0.606 1.942 3.278 Vibration 2 0.622 1.891 2.549 Vibration 3 0.655 1.785 1.829 Vibration 4 0.663 1.762 1.727 Vibration 5 0.727 1.575 1.167 Vibration 6 0.740 1.540 1.093 Vibration 7 0.764 1.476 0.973 Vibration 8 0.845 1.274 0.686 Vibration 9 0.941 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.844624D-77 -77.073337 -177.467916 Total V=0 0.112063D+16 15.049464 34.652671 Vib (Bot) 0.211671D-90 -90.674339 -208.785381 Vib (Bot) 1 0.187097D+01 0.272066 0.626456 Vib (Bot) 2 0.126331D+01 0.101511 0.233739 Vib (Bot) 3 0.830228D+00 -0.080803 -0.186055 Vib (Bot) 4 0.779132D+00 -0.108389 -0.249575 Vib (Bot) 5 0.527357D+00 -0.277895 -0.639877 Vib (Bot) 6 0.497185D+00 -0.303482 -0.698793 Vib (Bot) 7 0.449486D+00 -0.347284 -0.799650 Vib (Bot) 8 0.339181D+00 -0.469568 -1.081221 Vib (Bot) 9 0.259547D+00 -0.585784 -1.348818 Vib (V=0) 0.280842D+02 1.448462 3.335206 Vib (V=0) 1 0.243663D+01 0.386789 0.890614 Vib (V=0) 2 0.185866D+01 0.269201 0.619857 Vib (V=0) 3 0.146916D+01 0.167070 0.384693 Vib (V=0) 4 0.142577D+01 0.154049 0.354711 Vib (V=0) 5 0.122671D+01 0.088741 0.204335 Vib (V=0) 6 0.120512D+01 0.081030 0.186578 Vib (V=0) 7 0.117234D+01 0.069053 0.159000 Vib (V=0) 8 0.110419D+01 0.043043 0.099111 Vib (V=0) 9 0.106335D+01 0.026677 0.061425 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.541281D+06 5.733423 13.201694 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132204 0.000187216 -0.000046844 2 6 -0.000132245 -0.000187075 -0.000046990 3 1 0.000012376 0.000014378 0.000037170 4 1 0.000012339 -0.000014394 0.000037186 5 8 0.000142770 -0.000039987 0.000051384 6 8 0.000142887 0.000039790 0.000051228 7 6 -0.000092298 0.000000098 -0.000121139 8 1 -0.000002416 0.000000004 0.000054827 9 1 0.000027036 -0.000000031 -0.000016723 10 6 0.000127462 -0.000057259 0.000060553 11 6 -0.000048582 0.000095763 -0.000030211 12 6 -0.000048591 -0.000095646 -0.000030380 13 6 0.000127341 0.000057062 0.000060674 14 6 -0.000019495 0.000062214 0.000016009 15 6 -0.000019445 -0.000062261 0.000015976 16 1 -0.000016586 0.000039078 -0.000019501 17 1 -0.000012105 -0.000033251 -0.000003841 18 1 -0.000012080 0.000033245 -0.000003798 19 1 -0.000016592 -0.000039045 -0.000019565 20 1 -0.000034316 -0.000006932 -0.000017911 21 1 0.000014515 0.000016616 -0.000005133 22 1 -0.000034322 0.000007031 -0.000017882 23 1 0.000014551 -0.000016611 -0.000005088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187216 RMS 0.000063772 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114509 RMS 0.000023975 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 --- 0.00336 0.00349 0.00385 0.01035 0.01352 Eigenvalues --- 0.01987 0.02284 0.02451 0.02763 0.03440 Eigenvalues --- 0.03852 0.04037 0.04108 0.04338 0.04516 Eigenvalues --- 0.04586 0.04917 0.05683 0.06113 0.06570 Eigenvalues --- 0.06857 0.06870 0.07967 0.08247 0.08575 Eigenvalues --- 0.08622 0.08872 0.09560 0.09873 0.10195 Eigenvalues --- 0.10739 0.11121 0.11245 0.11536 0.12612 Eigenvalues --- 0.17426 0.17993 0.19618 0.19845 0.22186 Eigenvalues --- 0.23006 0.23866 0.24790 0.25543 0.26849 Eigenvalues --- 0.27099 0.29636 0.30028 0.31804 0.32106 Eigenvalues --- 0.33351 0.33479 0.33684 0.33880 0.33927 Eigenvalues --- 0.34031 0.34174 0.34434 0.35096 0.35952 Eigenvalues --- 0.36048 0.39427 0.53327 Angle between quadratic step and forces= 64.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037065 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93895 -0.00011 0.00000 -0.00073 -0.00073 2.93822 R2 2.06809 -0.00004 0.00000 -0.00014 -0.00014 2.06795 R3 2.69799 0.00011 0.00000 0.00055 0.00055 2.69854 R4 2.93163 0.00000 0.00000 -0.00017 -0.00017 2.93146 R5 2.06809 -0.00004 0.00000 -0.00014 -0.00014 2.06795 R6 2.69799 0.00011 0.00000 0.00055 0.00055 2.69854 R7 2.93163 0.00000 0.00000 -0.00017 -0.00017 2.93146 R8 2.66953 -0.00005 0.00000 -0.00016 -0.00016 2.66936 R9 2.66953 -0.00005 0.00000 -0.00016 -0.00016 2.66936 R10 2.07266 -0.00001 0.00000 -0.00004 -0.00004 2.07263 R11 2.08346 -0.00002 0.00000 0.00000 0.00000 2.08345 R12 2.86158 0.00006 0.00000 0.00042 0.00042 2.86200 R13 2.93700 -0.00001 0.00000 -0.00013 -0.00013 2.93687 R14 2.06759 -0.00004 0.00000 -0.00012 -0.00012 2.06746 R15 2.53149 -0.00006 0.00000 -0.00010 -0.00010 2.53139 R16 2.05385 0.00003 0.00000 0.00008 0.00008 2.05393 R17 2.86158 0.00006 0.00000 0.00042 0.00042 2.86200 R18 2.05385 0.00003 0.00000 0.00008 0.00008 2.05393 R19 2.93700 -0.00001 0.00000 -0.00013 -0.00013 2.93687 R20 2.06759 -0.00004 0.00000 -0.00012 -0.00012 2.06746 R21 2.93731 0.00003 0.00000 0.00021 0.00021 2.93752 R22 2.06902 -0.00004 0.00000 -0.00010 -0.00010 2.06892 R23 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R24 2.06844 -0.00002 0.00000 -0.00006 -0.00006 2.06838 R25 2.06902 -0.00004 0.00000 -0.00010 -0.00010 2.06892 A1 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A2 1.83106 0.00001 0.00000 0.00007 0.00007 1.83113 A3 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A4 1.86971 -0.00001 0.00000 -0.00038 -0.00038 1.86932 A5 1.91036 -0.00001 0.00000 -0.00006 -0.00006 1.91030 A6 1.98806 0.00000 0.00000 0.00019 0.00019 1.98825 A7 1.95298 0.00000 0.00000 0.00004 0.00004 1.95302 A8 1.83106 0.00001 0.00000 0.00007 0.00007 1.83113 A9 1.91129 0.00001 0.00000 0.00013 0.00013 1.91142 A10 1.86971 -0.00001 0.00000 -0.00038 -0.00038 1.86932 A11 1.91036 -0.00001 0.00000 -0.00006 -0.00006 1.91030 A12 1.98806 0.00000 0.00000 0.00020 0.00020 1.98825 A13 1.90445 -0.00003 0.00000 -0.00044 -0.00044 1.90401 A14 1.90445 -0.00003 0.00000 -0.00044 -0.00044 1.90401 A15 1.89015 0.00004 0.00000 0.00012 0.00012 1.89027 A16 1.90328 0.00001 0.00000 0.00014 0.00014 1.90341 A17 1.92832 0.00000 0.00000 0.00005 0.00005 1.92838 A18 1.90328 0.00001 0.00000 0.00013 0.00013 1.90341 A19 1.92832 0.00000 0.00000 0.00006 0.00006 1.92838 A20 1.91008 -0.00004 0.00000 -0.00049 -0.00049 1.90958 A21 1.85631 -0.00001 0.00000 -0.00020 -0.00020 1.85611 A22 1.89958 0.00002 0.00000 0.00037 0.00037 1.89995 A23 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 A24 1.88624 0.00000 0.00000 -0.00018 -0.00018 1.88607 A25 1.96801 -0.00001 0.00000 -0.00030 -0.00030 1.96770 A26 1.93249 0.00000 0.00000 0.00024 0.00024 1.93273 A27 1.99689 -0.00001 0.00000 -0.00007 -0.00007 1.99683 A28 2.12424 -0.00002 0.00000 -0.00023 -0.00023 2.12401 A29 2.16195 0.00002 0.00000 0.00029 0.00029 2.16225 A30 1.99689 -0.00001 0.00000 -0.00007 -0.00007 1.99683 A31 2.16195 0.00002 0.00000 0.00029 0.00029 2.16225 A32 2.12424 -0.00002 0.00000 -0.00023 -0.00023 2.12401 A33 1.85631 -0.00001 0.00000 -0.00020 -0.00020 1.85611 A34 1.89958 0.00002 0.00000 0.00037 0.00037 1.89995 A35 1.91855 0.00000 0.00000 0.00007 0.00007 1.91862 A36 1.88624 0.00000 0.00000 -0.00017 -0.00017 1.88607 A37 1.96801 -0.00001 0.00000 -0.00030 -0.00030 1.96770 A38 1.93249 0.00000 0.00000 0.00024 0.00024 1.93273 A39 1.91094 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A40 1.90245 0.00000 0.00000 0.00005 0.00005 1.90250 A41 1.90199 0.00001 0.00000 0.00009 0.00009 1.90208 A42 1.94455 0.00000 0.00000 0.00001 0.00001 1.94456 A43 1.93642 0.00000 0.00000 -0.00012 -0.00012 1.93630 A44 1.86645 0.00000 0.00000 0.00001 0.00001 1.86646 A45 1.91094 -0.00001 0.00000 -0.00004 -0.00004 1.91089 A46 1.90199 0.00001 0.00000 0.00009 0.00009 1.90208 A47 1.90245 0.00000 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00513,0.00003432,-0.00000703,0.00001788,-0.00001455,0.00001661,0.00000 509|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 10 minutes 16.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 19:10:03 2018.