Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14616. 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 20-Feb-2018 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCo ptminofproduct_B3LYP__+pop_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultr afine pop=full gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 0.15106 0.61934 0. C 0.15106 -0.72203 0.00001 C 0.02781 -1.35373 -1.3708 C -1.28848 -0.82464 -2.00617 C -1.28849 0.72191 -2.00619 C 0.0278 1.25102 -1.37082 H 0.22894 1.25825 0.86498 H 0.22895 -1.36092 0.865 H 0.04484 -2.45979 -1.32519 H 0.04481 2.35708 -1.32523 H -2.14992 1.10452 -1.43053 H -1.40468 1.11399 -3.03031 H -2.14991 -1.20724 -1.4305 H -1.40468 -1.21675 -3.03028 C 3.07733 -0.05136 -1.13432 C 1.17954 0.72798 -2.27231 C 1.17954 -0.8307 -2.2723 H 2.85868 -0.05136 -0.05726 H 1.15671 1.18231 -3.28043 H 1.1567 -1.28504 -3.28042 H 4.14031 -0.05135 -1.41017 O 2.47449 1.10071 -1.75304 O 2.47449 -1.20342 -1.75304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3414 estimate D2E/DX2 ! ! R2 R(1,6) 1.5144 estimate D2E/DX2 ! ! R3 R(1,7) 1.0782 estimate D2E/DX2 ! ! R4 R(2,3) 1.5144 estimate D2E/DX2 ! ! R5 R(2,8) 1.0782 estimate D2E/DX2 ! ! R6 R(3,4) 1.5544 estimate D2E/DX2 ! ! R7 R(3,9) 1.1071 estimate D2E/DX2 ! ! R8 R(3,17) 1.5533 estimate D2E/DX2 ! ! R9 R(4,5) 1.5466 estimate D2E/DX2 ! ! R10 R(4,13) 1.1045 estimate D2E/DX2 ! ! R11 R(4,14) 1.1027 estimate D2E/DX2 ! ! R12 R(5,6) 1.5544 estimate D2E/DX2 ! ! R13 R(5,11) 1.1045 estimate D2E/DX2 ! ! R14 R(5,12) 1.1027 estimate D2E/DX2 ! ! R15 R(6,10) 1.1071 estimate D2E/DX2 ! ! R16 R(6,16) 1.5533 estimate D2E/DX2 ! ! R17 R(15,18) 1.099 estimate D2E/DX2 ! ! R18 R(15,21) 1.0982 estimate D2E/DX2 ! ! R19 R(15,22) 1.44 estimate D2E/DX2 ! ! R20 R(15,23) 1.44 estimate D2E/DX2 ! ! R21 R(16,17) 1.5587 estimate D2E/DX2 ! ! R22 R(16,19) 1.106 estimate D2E/DX2 ! ! R23 R(16,22) 1.4441 estimate D2E/DX2 ! ! R24 R(17,20) 1.106 estimate D2E/DX2 ! ! R25 R(17,23) 1.4441 estimate D2E/DX2 ! ! A1 A(2,1,6) 114.6535 estimate D2E/DX2 ! ! A2 A(2,1,7) 126.3404 estimate D2E/DX2 ! ! A3 A(6,1,7) 119.0062 estimate D2E/DX2 ! ! A4 A(1,2,3) 114.6535 estimate D2E/DX2 ! ! A5 A(1,2,8) 126.3403 estimate D2E/DX2 ! ! A6 A(3,2,8) 119.0061 estimate D2E/DX2 ! ! A7 A(2,3,4) 107.2737 estimate D2E/DX2 ! ! A8 A(2,3,9) 112.2218 estimate D2E/DX2 ! ! A9 A(2,3,17) 108.9378 estimate D2E/DX2 ! ! A10 A(4,3,9) 111.71 estimate D2E/DX2 ! ! A11 A(4,3,17) 106.0237 estimate D2E/DX2 ! ! A12 A(9,3,17) 110.4201 estimate D2E/DX2 ! ! A13 A(3,4,5) 109.9001 estimate D2E/DX2 ! ! A14 A(3,4,13) 109.2384 estimate D2E/DX2 ! ! A15 A(3,4,14) 110.3531 estimate D2E/DX2 ! ! A16 A(5,4,13) 110.2682 estimate D2E/DX2 ! ! A17 A(5,4,14) 110.8278 estimate D2E/DX2 ! ! A18 A(13,4,14) 106.1826 estimate D2E/DX2 ! ! A19 A(4,5,6) 109.9002 estimate D2E/DX2 ! ! A20 A(4,5,11) 110.2683 estimate D2E/DX2 ! ! A21 A(4,5,12) 110.8277 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.2383 estimate D2E/DX2 ! ! A23 A(6,5,12) 110.353 estimate D2E/DX2 ! ! A24 A(11,5,12) 106.1827 estimate D2E/DX2 ! ! A25 A(1,6,5) 107.2739 estimate D2E/DX2 ! ! A26 A(1,6,10) 112.222 estimate D2E/DX2 ! ! A27 A(1,6,16) 108.9376 estimate D2E/DX2 ! ! A28 A(5,6,10) 111.7098 estimate D2E/DX2 ! ! A29 A(5,6,16) 106.0238 estimate D2E/DX2 ! ! A30 A(10,6,16) 110.4202 estimate D2E/DX2 ! ! A31 A(18,15,21) 116.0237 estimate D2E/DX2 ! ! A32 A(18,15,22) 109.7426 estimate D2E/DX2 ! ! A33 A(18,15,23) 109.7425 estimate D2E/DX2 ! ! A34 A(21,15,22) 107.2954 estimate D2E/DX2 ! ! A35 A(21,15,23) 107.2956 estimate D2E/DX2 ! ! A36 A(22,15,23) 106.2731 estimate D2E/DX2 ! ! A37 A(6,16,17) 109.6775 estimate D2E/DX2 ! ! A38 A(6,16,19) 112.0473 estimate D2E/DX2 ! ! A39 A(6,16,22) 111.672 estimate D2E/DX2 ! ! A40 A(17,16,19) 114.2547 estimate D2E/DX2 ! ! A41 A(17,16,22) 104.9574 estimate D2E/DX2 ! ! A42 A(19,16,22) 103.9006 estimate D2E/DX2 ! ! A43 A(3,17,16) 109.6775 estimate D2E/DX2 ! ! A44 A(3,17,20) 112.0473 estimate D2E/DX2 ! ! A45 A(3,17,23) 111.6719 estimate D2E/DX2 ! ! A46 A(16,17,20) 114.2546 estimate D2E/DX2 ! ! A47 A(16,17,23) 104.9575 estimate D2E/DX2 ! ! A48 A(20,17,23) 103.9007 estimate D2E/DX2 ! ! A49 A(15,22,16) 108.8694 estimate D2E/DX2 ! ! A50 A(15,23,17) 108.8693 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9927 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.993 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 57.6607 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.2805 estimate D2E/DX2 ! ! D7 D(2,1,6,16) -56.6895 estimate D2E/DX2 ! ! D8 D(7,1,6,5) -122.3458 estimate D2E/DX2 ! ! D9 D(7,1,6,10) 0.713 estimate D2E/DX2 ! ! D10 D(7,1,6,16) 123.304 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -57.6607 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 179.2803 estimate D2E/DX2 ! ! D13 D(1,2,3,17) 56.6894 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 122.3459 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -0.713 estimate D2E/DX2 ! ! D16 D(8,2,3,17) -123.3039 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 54.7506 estimate D2E/DX2 ! ! D18 D(2,3,4,13) -66.3497 estimate D2E/DX2 ! ! D19 D(2,3,4,14) 177.2716 estimate D2E/DX2 ! ! D20 D(9,3,4,5) 178.1248 estimate D2E/DX2 ! ! D21 D(9,3,4,13) 57.0245 estimate D2E/DX2 ! ! D22 D(9,3,4,14) -59.3542 estimate D2E/DX2 ! ! D23 D(17,3,4,5) -61.5395 estimate D2E/DX2 ! ! D24 D(17,3,4,13) 177.3602 estimate D2E/DX2 ! ! D25 D(17,3,4,14) 60.9814 estimate D2E/DX2 ! ! D26 D(2,3,17,16) -53.768 estimate D2E/DX2 ! ! D27 D(2,3,17,20) 178.2427 estimate D2E/DX2 ! ! D28 D(2,3,17,23) 62.1489 estimate D2E/DX2 ! ! D29 D(4,3,17,16) 61.3928 estimate D2E/DX2 ! ! D30 D(4,3,17,20) -66.5965 estimate D2E/DX2 ! ! D31 D(4,3,17,23) 177.3097 estimate D2E/DX2 ! ! D32 D(9,3,17,16) -177.4365 estimate D2E/DX2 ! ! D33 D(9,3,17,20) 54.5742 estimate D2E/DX2 ! ! D34 D(9,3,17,23) -61.5196 estimate D2E/DX2 ! ! D35 D(3,4,5,6) -0.0004 estimate D2E/DX2 ! ! D36 D(3,4,5,11) -120.4801 estimate D2E/DX2 ! ! D37 D(3,4,5,12) 122.2393 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 120.4792 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -0.0004 estimate D2E/DX2 ! ! D40 D(13,4,5,12) -117.2811 estimate D2E/DX2 ! ! D41 D(14,4,5,6) -122.2402 estimate D2E/DX2 ! ! D42 D(14,4,5,11) 117.2801 estimate D2E/DX2 ! ! D43 D(14,4,5,12) -0.0005 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -54.75 estimate D2E/DX2 ! ! D45 D(4,5,6,10) -178.1243 estimate D2E/DX2 ! ! D46 D(4,5,6,16) 61.54 estimate D2E/DX2 ! ! D47 D(11,5,6,1) 66.3504 estimate D2E/DX2 ! ! D48 D(11,5,6,10) -57.0239 estimate D2E/DX2 ! ! D49 D(11,5,6,16) -177.3596 estimate D2E/DX2 ! ! D50 D(12,5,6,1) -177.2709 estimate D2E/DX2 ! ! D51 D(12,5,6,10) 59.3548 estimate D2E/DX2 ! ! D52 D(12,5,6,16) -60.9809 estimate D2E/DX2 ! ! D53 D(1,6,16,17) 53.7688 estimate D2E/DX2 ! ! D54 D(1,6,16,19) -178.2417 estimate D2E/DX2 ! ! D55 D(1,6,16,22) -62.148 estimate D2E/DX2 ! ! D56 D(5,6,16,17) -61.392 estimate D2E/DX2 ! ! D57 D(5,6,16,19) 66.5974 estimate D2E/DX2 ! ! D58 D(5,6,16,22) -177.3088 estimate D2E/DX2 ! ! D59 D(10,6,16,17) 177.4375 estimate D2E/DX2 ! ! D60 D(10,6,16,19) -54.5731 estimate D2E/DX2 ! ! D61 D(10,6,16,22) 61.5207 estimate D2E/DX2 ! ! D62 D(18,15,22,16) -94.1683 estimate D2E/DX2 ! ! D63 D(21,15,22,16) 138.9641 estimate D2E/DX2 ! ! D64 D(23,15,22,16) 24.4278 estimate D2E/DX2 ! ! D65 D(18,15,23,17) 94.168 estimate D2E/DX2 ! ! D66 D(21,15,23,17) -138.9644 estimate D2E/DX2 ! ! D67 D(22,15,23,17) -24.4281 estimate D2E/DX2 ! ! D68 D(6,16,17,3) -0.0006 estimate D2E/DX2 ! ! D69 D(6,16,17,20) 126.7529 estimate D2E/DX2 ! ! D70 D(6,16,17,23) -120.0989 estimate D2E/DX2 ! ! D71 D(19,16,17,3) -126.7541 estimate D2E/DX2 ! ! D72 D(19,16,17,20) -0.0007 estimate D2E/DX2 ! ! D73 D(19,16,17,23) 113.1475 estimate D2E/DX2 ! ! D74 D(22,16,17,3) 120.0978 estimate D2E/DX2 ! ! D75 D(22,16,17,20) -113.1487 estimate D2E/DX2 ! ! D76 D(22,16,17,23) -0.0005 estimate D2E/DX2 ! ! D77 D(6,16,22,15) 103.8849 estimate D2E/DX2 ! ! D78 D(17,16,22,15) -14.8794 estimate D2E/DX2 ! ! D79 D(19,16,22,15) -135.154 estimate D2E/DX2 ! ! D80 D(3,17,23,15) -103.884 estimate D2E/DX2 ! ! D81 D(16,17,23,15) 14.8803 estimate D2E/DX2 ! ! D82 D(20,17,23,15) 135.1548 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 0.151057 0.619335 0.000000 2 6 0 0.151063 -0.722026 0.000010 3 6 0 0.027805 -1.353732 -1.370797 4 6 0 -1.288485 -0.824643 -2.006172 5 6 0 -1.288488 0.721907 -2.006190 6 6 0 0.027795 1.251018 -1.370818 7 1 0 0.228938 1.258248 0.864978 8 1 0 0.228953 -1.360925 0.864998 9 1 0 0.044835 -2.459789 -1.325190 10 1 0 0.044811 2.357076 -1.325232 11 1 0 -2.149916 1.104515 -1.430532 12 1 0 -1.404679 1.113985 -3.030306 13 1 0 -2.149908 -1.207239 -1.430498 14 1 0 -1.404684 -1.216746 -3.030278 15 6 0 3.077333 -0.051358 -1.134320 16 6 0 1.179539 0.727977 -2.272306 17 6 0 1.179540 -0.830696 -2.272301 18 1 0 2.858675 -0.051362 -0.057259 19 1 0 1.156708 1.182313 -3.280426 20 1 0 1.156698 -1.285037 -3.280418 21 1 0 4.140312 -0.051353 -1.410172 22 8 0 2.474488 1.100707 -1.753035 23 8 0 2.474493 -1.203423 -1.753040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341361 0.000000 3 C 2.405674 1.514383 0.000000 4 C 2.860433 2.471355 1.554431 0.000000 5 C 2.471358 2.860435 2.538627 1.546550 0.000000 6 C 1.514384 2.405674 2.604750 2.538629 1.554431 7 H 1.078175 2.162341 3.444065 3.858045 3.291481 8 H 2.162341 1.078176 2.244837 3.291479 3.858048 9 H 3.353866 2.187981 1.107128 2.217021 3.516348 10 H 2.187984 3.353867 3.711127 3.516347 2.217018 11 H 2.752508 3.267600 3.284664 2.189766 1.104459 12 H 3.442056 3.869636 3.300850 2.195593 1.102742 13 H 3.267589 2.752499 2.183451 1.104459 2.189765 14 H 3.869639 3.442055 2.196512 1.102742 2.195594 15 C 3.209299 3.209292 3.324413 4.518679 4.518682 16 C 2.496588 2.885081 2.544154 2.927900 2.482340 17 C 2.885086 2.496592 1.553309 2.482339 2.927892 18 H 2.790037 2.790024 3.381623 4.647059 4.647068 19 H 3.476992 3.924167 3.369366 3.410361 2.795467 20 H 3.924167 3.476995 2.219408 2.795458 3.410340 21 H 4.283989 4.283984 4.313984 5.515889 5.515890 22 O 2.950116 3.434214 3.486637 4.234503 3.790457 23 O 3.434232 2.950128 2.480924 3.790456 4.234502 6 7 8 9 10 6 C 0.000000 7 H 2.244837 0.000000 8 H 3.444065 2.619173 0.000000 9 H 3.711127 4.319089 2.457300 0.000000 10 H 1.107128 2.457305 4.319091 4.816865 0.000000 11 H 2.183450 3.309373 4.123939 4.187158 2.529194 12 H 2.196511 4.226435 4.895644 4.216678 2.559995 13 H 3.284658 4.123923 3.309366 2.529203 4.187149 14 H 3.300858 4.895645 4.226433 2.559997 4.216684 15 C 3.324424 3.718281 3.718267 3.877243 3.877266 16 C 1.553308 3.320750 3.887133 3.513749 2.199664 17 C 2.544154 3.887139 3.320753 2.199663 3.513750 18 H 3.381643 3.079142 3.079115 3.914826 3.914864 19 H 2.219407 4.248635 4.951094 4.280668 2.537551 20 H 3.369357 4.951095 4.248640 2.537558 4.280658 21 H 4.313991 4.710648 4.710638 4.751917 4.751934 22 O 2.480925 3.452724 4.237471 4.331674 2.768539 23 O 3.486647 4.237494 3.452735 2.768528 4.331689 11 12 13 14 15 11 H 0.000000 12 H 1.764864 0.000000 13 H 2.311754 2.915962 0.000000 14 H 2.915958 2.330731 1.764864 0.000000 15 C 5.361708 5.004120 5.361700 5.004125 0.000000 16 C 3.454799 2.720616 3.941944 3.321849 2.346060 17 C 3.941940 3.321828 3.454800 2.720621 2.346058 18 H 5.320518 5.326653 5.320502 5.326649 1.099032 19 H 3.789713 2.574477 4.479498 3.518350 3.133132 20 H 4.479479 3.518311 3.789710 2.574473 3.133136 21 H 6.395578 5.893197 6.395573 5.893205 1.098189 22 O 4.635638 4.084059 5.178386 4.695734 1.439960 23 O 5.178392 4.695718 4.635637 4.084058 1.439960 16 17 18 19 20 16 C 0.000000 17 C 1.558673 0.000000 18 H 2.886746 2.886740 0.000000 19 H 1.106006 2.251453 3.848045 0.000000 20 H 2.251452 1.106005 3.848043 2.467350 0.000000 21 H 3.180693 3.180694 1.863590 3.731176 3.731186 22 O 1.444113 2.382613 2.085790 2.018942 3.124299 23 O 2.382614 1.444112 2.085788 3.124292 2.018942 21 22 23 21 H 0.000000 22 O 2.054207 0.000000 23 O 2.054210 2.304130 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 -0.600718 0.670693 1.469711 2 6 0 -0.600712 -0.670668 1.469721 3 6 0 -0.723970 -1.302374 0.098914 4 6 0 -2.040260 -0.773285 -0.536461 5 6 0 -2.040263 0.773265 -0.536479 6 6 0 -0.723980 1.302376 0.098893 7 1 0 -0.522837 1.309606 2.334689 8 1 0 -0.522822 -1.309567 2.334709 9 1 0 -0.706940 -2.408431 0.144521 10 1 0 -0.706964 2.408434 0.144479 11 1 0 -2.901691 1.155873 0.039179 12 1 0 -2.156454 1.165343 -1.560595 13 1 0 -2.901683 -1.155881 0.039213 14 1 0 -2.156459 -1.165388 -1.560567 15 6 0 2.325558 0.000000 0.335391 16 6 0 0.427764 0.779335 -0.802595 17 6 0 0.427765 -0.779338 -0.802590 18 1 0 2.106900 -0.000004 1.412452 19 1 0 0.404933 1.233671 -1.810715 20 1 0 0.404923 -1.233679 -1.810707 21 1 0 3.388537 0.000005 0.059539 22 8 0 1.722713 1.152065 -0.283324 23 8 0 1.722718 -1.152065 -0.283329 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269752 1.1689851 1.0615640 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.135192314841 1.267426016378 2.777351215353 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.135192314841 1.267426016378 2.777351215353 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.135192314841 1.267426016378 2.777351215353 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.135192314841 1.267426016378 2.777351215353 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.135181122534 -1.267378918956 2.777370112614 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.135181122534 -1.267378918956 2.777370112614 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.135181122534 -1.267378918956 2.777370112614 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.135181122534 -1.267378918956 2.777370112614 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.368105055003 -2.461130242036 0.186920301572 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.368105055003 -2.461130242036 0.186920301572 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.368105055003 -2.461130242036 0.186920301572 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.368105055003 -2.461130242036 0.186920301572 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.855532608851 -1.461296788793 -1.013764440110 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.855532608851 -1.461296788793 -1.013764440110 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.855532608851 -1.461296788793 -1.013764440110 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.855532608851 -1.461296788793 -1.013764440110 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.855538109638 1.461259162021 -1.013798455181 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 C5 Shell 18 SP 3 bf 62 - 65 -3.855538109638 1.461259162021 -1.013798455181 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 C5 Shell 19 SP 1 bf 66 - 69 -3.855538109638 1.461259162021 -1.013798455181 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.855538109638 1.461259162021 -1.013798455181 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.368123668654 2.461133902599 0.186880617323 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 C6 Shell 22 SP 3 bf 77 - 80 -1.368123668654 2.461133902599 0.186880617323 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 C6 Shell 23 SP 1 bf 81 - 84 -1.368123668654 2.461133902599 0.186880617323 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.368123668654 2.461133902599 0.186880617323 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -0.988018484320 2.474796600639 4.411922746324 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -0.988018484320 2.474796600639 4.411922746324 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -0.987990423609 -2.474723064011 4.411960540847 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -0.987990423609 -2.474723064011 4.411960540847 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.335923139390 -4.551275061251 0.273105041314 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.335923139390 -4.551275061251 0.273105041314 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.335967968347 4.551280607833 0.273025672817 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.335967968347 4.551280607833 0.273025672817 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.483401071178 2.184283592066 0.074037511024 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.483401071178 2.184283592066 0.074037511024 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -4.075107236054 2.202179217402 -2.949097223487 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -4.075107236054 2.202179217402 -2.949097223487 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483386205077 -2.184298354538 0.074101761713 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483386205077 -2.184298354538 0.074101761713 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -4.075116938459 -2.202264062024 -2.949044311155 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -4.075116938459 -2.202264062024 -2.949044311155 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.394667841368 -0.000000391484 0.633797068298 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 42 SP 3 bf 108 - 111 4.394667841368 -0.000000391484 0.633797068298 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 43 SP 1 bf 112 - 115 4.394667841368 -0.000000391484 0.633797068298 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.394667841368 -0.000000391484 0.633797068298 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.808357009590 1.472729530924 -1.516684814760 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.808357009590 1.472729530924 -1.516684814760 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.808357009590 1.472729530924 -1.516684814760 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.808357009590 1.472729530924 -1.516684814760 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.808358729605 -1.472735569799 -1.516675366129 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 C17 Shell 50 SP 3 bf 138 - 141 0.808358729605 -1.472735569799 -1.516675366129 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 C17 Shell 51 SP 1 bf 142 - 145 0.808358729605 -1.472735569799 -1.516675366129 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.808358729605 -1.472735569799 -1.516675366129 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 3.981464104604 -0.000007926581 2.669147386710 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 3.981464104604 -0.000007926581 2.669147386710 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.765212721720 2.331300145721 -3.421755523844 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.765212721720 2.331300145721 -3.421755523844 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.765193555808 -2.331315628254 -3.421740406035 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.765193555808 -2.331315628254 -3.421740406035 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.403407036378 0.000008941407 0.112512335090 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.403407036378 0.000008941407 0.112512335090 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.255456016228 2.177087011438 -0.535404836010 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 O22 Shell 62 SP 3 bf 161 - 164 3.255456016228 2.177087011438 -0.535404836010 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 O22 Shell 63 SP 1 bf 165 - 168 3.255456016228 2.177087011438 -0.535404836010 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.255456016228 2.177087011438 -0.535404836010 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.255465213981 -2.177087663129 -0.535414284641 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 O23 Shell 66 SP 3 bf 176 - 179 3.255465213981 -2.177087663129 -0.535414284641 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 O23 Shell 67 SP 1 bf 180 - 183 3.255465213981 -2.177087663129 -0.535414284641 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.255465213981 -2.177087663129 -0.535414284641 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 673.3987723553 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.89D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.580888777 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 Alpha occ. eigenvalues -- -10.19463 -10.19460 -10.18920 -10.18901 -10.18418 Alpha occ. eigenvalues -- -10.18334 -1.06221 -0.97497 -0.86205 -0.74932 Alpha occ. eigenvalues -- -0.74902 -0.74085 -0.63566 -0.60869 -0.59304 Alpha occ. eigenvalues -- -0.59200 -0.52571 -0.49654 -0.49607 -0.47689 Alpha occ. eigenvalues -- -0.46110 -0.43033 -0.42452 -0.41246 -0.39980 Alpha occ. eigenvalues -- -0.38817 -0.38002 -0.37524 -0.34914 -0.34171 Alpha occ. eigenvalues -- -0.31701 -0.30648 -0.30442 -0.26333 -0.25403 Alpha occ. eigenvalues -- -0.23231 Alpha virt. eigenvalues -- 0.01465 0.07642 0.09035 0.11845 0.12090 Alpha virt. eigenvalues -- 0.13805 0.13863 0.14088 0.15923 0.16034 Alpha virt. eigenvalues -- 0.16434 0.18111 0.18347 0.19329 0.20298 Alpha virt. eigenvalues -- 0.20975 0.22030 0.22512 0.23267 0.23914 Alpha virt. eigenvalues -- 0.25365 0.28706 0.30579 0.34319 0.40799 Alpha virt. eigenvalues -- 0.41238 0.48275 0.50694 0.52659 0.53344 Alpha virt. eigenvalues -- 0.53517 0.56052 0.56511 0.58067 0.59861 Alpha virt. eigenvalues -- 0.60460 0.61549 0.63635 0.64230 0.65560 Alpha virt. eigenvalues -- 0.68561 0.68664 0.70674 0.73101 0.74873 Alpha virt. eigenvalues -- 0.79250 0.80417 0.81912 0.82143 0.84076 Alpha virt. eigenvalues -- 0.84228 0.85031 0.85276 0.85969 0.86771 Alpha virt. eigenvalues -- 0.88540 0.89105 0.90077 0.91517 0.93341 Alpha virt. eigenvalues -- 0.94735 0.95283 0.97226 0.98338 1.01663 Alpha virt. eigenvalues -- 1.06264 1.10889 1.11574 1.14435 1.17300 Alpha virt. eigenvalues -- 1.19062 1.21365 1.26272 1.28298 1.30350 Alpha virt. eigenvalues -- 1.39417 1.39421 1.47805 1.48992 1.50923 Alpha virt. eigenvalues -- 1.58534 1.62195 1.64342 1.68474 1.70447 Alpha virt. eigenvalues -- 1.70815 1.71070 1.74900 1.75294 1.76028 Alpha virt. eigenvalues -- 1.80417 1.82720 1.83030 1.86334 1.86746 Alpha virt. eigenvalues -- 1.92176 1.95438 1.96249 1.96578 1.98463 Alpha virt. eigenvalues -- 2.02644 2.03327 2.05959 2.06120 2.10108 Alpha virt. eigenvalues -- 2.10349 2.13526 2.20951 2.21997 2.22748 Alpha virt. eigenvalues -- 2.24041 2.27068 2.29011 2.30059 2.36057 Alpha virt. eigenvalues -- 2.39371 2.40474 2.43588 2.43880 2.46795 Alpha virt. eigenvalues -- 2.47783 2.54224 2.59414 2.61433 2.65742 Alpha virt. eigenvalues -- 2.66302 2.69374 2.69575 2.70087 2.74812 Alpha virt. eigenvalues -- 2.77576 2.84216 2.86884 2.89209 2.92709 Alpha virt. eigenvalues -- 2.97417 3.13478 4.00059 4.17348 4.18048 Alpha virt. eigenvalues -- 4.26864 4.30017 4.42955 4.43197 4.56434 Alpha virt. eigenvalues -- 4.56630 4.71903 4.98235 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14338 -19.14337 -10.27060 -10.23983 -10.23965 1 1 C 1S -0.00001 -0.00001 -0.00006 -0.00012 -0.00021 2 2S -0.00002 -0.00006 -0.00013 -0.00027 -0.00058 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00004 4 2PY 0.00000 0.00004 0.00004 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00002 0.00016 0.00024 6 3S 0.00018 0.00023 0.00100 -0.00004 0.00293 7 3PX 0.00003 0.00003 0.00004 -0.00002 0.00005 8 3PY -0.00007 -0.00007 0.00010 -0.00043 -0.00226 9 3PZ -0.00005 -0.00019 -0.00053 -0.00039 -0.00102 10 4XX -0.00004 -0.00001 -0.00011 -0.00009 -0.00016 11 4YY -0.00004 0.00001 -0.00005 -0.00009 -0.00020 12 4ZZ -0.00003 0.00000 -0.00002 -0.00008 -0.00015 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00003 -0.00003 0.00008 16 2 C 1S 0.00001 -0.00001 -0.00006 -0.00012 0.00021 17 2S 0.00001 -0.00006 -0.00013 -0.00027 0.00058 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00004 19 2PY -0.00001 -0.00004 -0.00004 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00002 0.00016 -0.00024 21 3S -0.00016 0.00024 0.00100 -0.00004 -0.00293 22 3PX -0.00003 0.00003 0.00004 -0.00002 -0.00005 23 3PY -0.00007 0.00007 -0.00010 0.00043 -0.00226 24 3PZ 0.00004 -0.00019 -0.00053 -0.00039 0.00102 25 4XX 0.00004 -0.00001 -0.00011 -0.00009 0.00016 26 4YY 0.00004 0.00000 -0.00005 -0.00009 0.00020 27 4ZZ 0.00003 0.00000 -0.00002 -0.00008 0.00015 28 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00003 0.00003 0.00008 31 3 C 1S 0.00001 0.00001 0.00005 0.00134 -0.00132 32 2S 0.00006 0.00007 0.00020 -0.00024 0.00047 33 2PX 0.00005 0.00005 -0.00003 -0.00007 -0.00021 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00002 0.00001 0.00000 -0.00001 0.00030 36 3S 0.00014 -0.00004 -0.00135 0.00343 -0.00607 37 3PX -0.00023 -0.00032 -0.00021 0.00181 -0.00276 38 3PY -0.00003 -0.00016 -0.00075 0.00049 -0.00163 39 3PZ -0.00009 -0.00024 -0.00046 -0.00055 0.00019 40 4XX 0.00002 -0.00001 0.00001 -0.00021 0.00012 41 4YY 0.00003 0.00001 0.00002 -0.00012 0.00021 42 4ZZ 0.00002 0.00002 0.00004 -0.00025 0.00026 43 4XY -0.00002 -0.00003 -0.00003 0.00002 -0.00008 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00002 0.00002 -0.00001 -0.00007 0.00007 47 2S 0.00011 0.00009 -0.00005 -0.00016 0.00019 48 2PX 0.00003 0.00003 0.00001 -0.00010 0.00014 49 2PY -0.00001 0.00002 -0.00002 -0.00002 -0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00002 51 3S -0.00067 -0.00046 0.00020 0.00045 -0.00042 52 3PX -0.00044 -0.00025 0.00024 0.00040 -0.00083 53 3PY -0.00008 0.00008 0.00011 -0.00009 0.00040 54 3PZ 0.00012 0.00001 -0.00002 -0.00040 0.00080 55 4XX 0.00001 0.00002 0.00003 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00002 -0.00005 0.00008 57 4ZZ 0.00003 0.00005 -0.00001 -0.00005 0.00008 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00003 59 4XZ -0.00001 0.00000 0.00002 -0.00004 0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S -0.00002 0.00002 -0.00001 -0.00007 -0.00007 62 2S -0.00011 0.00010 -0.00005 -0.00016 -0.00019 63 2PX -0.00003 0.00003 0.00001 -0.00010 -0.00014 64 2PY -0.00001 -0.00002 0.00002 0.00002 -0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00002 66 3S 0.00065 -0.00050 0.00020 0.00045 0.00042 67 3PX 0.00043 -0.00027 0.00024 0.00040 0.00083 68 3PY -0.00008 -0.00007 -0.00011 0.00009 0.00040 69 3PZ -0.00012 0.00002 -0.00002 -0.00040 -0.00080 70 4XX -0.00001 0.00002 0.00003 0.00001 0.00000 71 4YY -0.00003 0.00004 -0.00002 -0.00005 -0.00008 72 4ZZ -0.00003 0.00005 -0.00001 -0.00005 -0.00008 73 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00003 74 4XZ 0.00001 0.00000 0.00002 -0.00004 -0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00001 0.00001 0.00005 0.00134 0.00132 77 2S -0.00006 0.00007 0.00020 -0.00024 -0.00047 78 2PX -0.00005 0.00005 -0.00003 -0.00007 0.00021 79 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 80 2PZ -0.00002 0.00001 0.00000 -0.00001 -0.00030 81 3S -0.00014 -0.00003 -0.00135 0.00343 0.00607 82 3PX 0.00021 -0.00033 -0.00021 0.00181 0.00276 83 3PY -0.00002 0.00016 0.00075 -0.00048 -0.00163 84 3PZ 0.00007 -0.00025 -0.00046 -0.00055 -0.00019 85 4XX -0.00002 -0.00001 0.00001 -0.00021 -0.00012 86 4YY -0.00003 0.00001 0.00002 -0.00012 -0.00021 87 4ZZ -0.00001 0.00002 0.00004 -0.00025 -0.00026 88 4XY -0.00002 0.00003 0.00003 -0.00002 -0.00008 89 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 91 7 H 1S 0.00000 0.00000 0.00001 0.00009 0.00009 92 2S -0.00001 0.00009 0.00000 0.00027 0.00062 93 8 H 1S 0.00000 0.00000 0.00001 0.00009 -0.00009 94 2S 0.00001 0.00009 0.00000 0.00027 -0.00062 95 9 H 1S 0.00001 0.00001 0.00001 -0.00017 0.00015 96 2S -0.00003 -0.00006 -0.00021 0.00005 -0.00002 97 10 H 1S -0.00001 0.00001 0.00001 -0.00017 -0.00015 98 2S 0.00003 -0.00006 -0.00021 0.00005 0.00002 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 100 2S 0.00013 -0.00006 0.00009 0.00041 0.00059 101 12 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00010 102 2S -0.00004 0.00004 0.00000 -0.00036 -0.00049 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00013 -0.00005 0.00009 0.00041 -0.00059 105 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00010 106 2S 0.00004 0.00003 0.00000 -0.00036 0.00049 107 15 C 1S 0.00000 0.00003 0.99307 0.00008 0.00000 108 2S 0.00001 0.00033 0.04861 -0.00070 0.00000 109 2PX 0.00000 -0.00017 -0.00070 0.00006 0.00000 110 2PY -0.00041 0.00001 0.00000 0.00000 -0.00018 111 2PZ -0.00001 -0.00021 -0.00055 -0.00008 0.00000 112 3S -0.00007 -0.00294 -0.01442 0.00287 0.00000 113 3PX 0.00001 0.00057 0.00115 -0.00176 0.00000 114 3PY 0.00111 -0.00003 0.00000 0.00000 -0.00002 115 3PZ 0.00002 0.00079 0.00023 -0.00023 0.00000 116 4XX 0.00000 0.00012 -0.00870 0.00004 0.00000 117 4YY 0.00001 0.00041 -0.00876 -0.00007 0.00000 118 4ZZ 0.00000 0.00013 -0.00873 -0.00012 0.00000 119 4XY 0.00014 0.00000 0.00000 0.00000 0.00001 120 4XZ 0.00000 0.00009 -0.00003 0.00019 0.00000 121 4YZ 0.00018 0.00000 0.00000 0.00000 -0.00002 122 16 C 1S -0.00001 0.00000 -0.00021 0.70215 0.70267 123 2S -0.00008 0.00014 -0.00042 0.03506 0.03644 124 2PX -0.00024 0.00020 -0.00001 0.00037 0.00025 125 2PY -0.00009 0.00010 0.00015 -0.00010 0.00003 126 2PZ -0.00010 0.00007 -0.00003 0.00039 0.00046 127 3S 0.00151 -0.00115 0.00126 -0.01064 -0.02557 128 3PX 0.00130 -0.00075 0.00063 0.00022 -0.00001 129 3PY 0.00026 -0.00039 -0.00049 -0.00072 0.00484 130 3PZ 0.00039 -0.00006 0.00088 -0.00159 -0.00470 131 4XX -0.00019 0.00014 0.00008 -0.00613 -0.00585 132 4YY -0.00010 0.00001 -0.00008 -0.00639 -0.00577 133 4ZZ -0.00005 0.00003 -0.00008 -0.00607 -0.00569 134 4XY -0.00006 0.00008 -0.00004 0.00005 -0.00001 135 4XZ -0.00006 0.00005 0.00013 0.00006 0.00004 136 4YZ -0.00003 0.00004 -0.00001 -0.00012 0.00001 137 17 C 1S 0.00001 0.00000 -0.00021 0.70232 -0.70251 138 2S 0.00009 0.00014 -0.00042 0.03507 -0.03644 139 2PX 0.00025 0.00019 -0.00001 0.00037 -0.00025 140 2PY -0.00009 -0.00009 -0.00015 0.00010 0.00003 141 2PZ 0.00010 0.00006 -0.00003 0.00039 -0.00046 142 3S -0.00157 -0.00108 0.00126 -0.01064 0.02557 143 3PX -0.00134 -0.00068 0.00063 0.00022 0.00001 144 3PY 0.00028 0.00037 0.00049 0.00072 0.00484 145 3PZ -0.00039 -0.00004 0.00088 -0.00159 0.00470 146 4XX 0.00020 0.00013 0.00008 -0.00613 0.00585 147 4YY 0.00010 0.00001 -0.00008 -0.00639 0.00577 148 4ZZ 0.00005 0.00002 -0.00008 -0.00607 0.00569 149 4XY -0.00006 -0.00007 0.00004 -0.00005 -0.00001 150 4XZ 0.00006 0.00005 0.00013 0.00006 -0.00004 151 4YZ -0.00003 -0.00004 0.00001 0.00012 0.00001 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00020 0.00000 153 2S 0.00000 -0.00004 0.00288 -0.00057 0.00000 154 19 H 1S -0.00007 0.00008 0.00005 -0.00020 0.00013 155 2S 0.00001 0.00010 0.00024 0.00150 0.00097 156 20 H 1S 0.00008 0.00008 0.00005 -0.00020 -0.00013 157 2S 0.00000 0.00010 0.00024 0.00150 -0.00097 158 21 H 1S 0.00000 0.00018 -0.00020 0.00000 0.00000 159 2S 0.00000 0.00011 0.00232 0.00038 0.00000 160 22 O 1S -0.68487 0.71863 -0.00010 -0.00007 -0.00018 161 2S -0.01770 0.01864 -0.00015 -0.00012 -0.00066 162 2PX 0.00024 -0.00025 -0.00009 0.00008 0.00006 163 2PY 0.00055 -0.00056 0.00002 0.00000 0.00002 164 2PZ -0.00007 0.00009 -0.00005 0.00006 -0.00001 165 3S -0.00907 0.00949 0.00201 0.00122 0.00548 166 3PX 0.00036 -0.00019 0.00064 -0.00060 -0.00151 167 3PY 0.00020 -0.00040 -0.00003 0.00034 -0.00063 168 3PZ 0.00008 -0.00006 0.00033 -0.00035 -0.00001 169 4XX 0.00569 -0.00594 -0.00025 -0.00036 -0.00055 170 4YY 0.00567 -0.00602 -0.00052 -0.00004 -0.00048 171 4ZZ 0.00566 -0.00593 -0.00010 -0.00017 -0.00041 172 4XY -0.00001 -0.00001 0.00015 -0.00008 -0.00009 173 4XZ 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 174 4YZ -0.00003 0.00002 0.00023 0.00000 -0.00009 175 23 O 1S 0.71863 0.68488 -0.00010 -0.00007 0.00018 176 2S 0.01858 0.01777 -0.00015 -0.00012 0.00066 177 2PX -0.00025 -0.00023 -0.00009 0.00008 -0.00006 178 2PY 0.00058 0.00053 -0.00002 0.00000 0.00002 179 2PZ 0.00007 0.00009 -0.00005 0.00006 0.00001 180 3S 0.00952 0.00904 0.00201 0.00122 -0.00548 181 3PX -0.00036 -0.00018 0.00064 -0.00060 0.00151 182 3PY 0.00022 0.00039 0.00003 -0.00034 -0.00063 183 3PZ -0.00008 -0.00006 0.00033 -0.00035 0.00001 184 4XX -0.00596 -0.00566 -0.00025 -0.00036 0.00055 185 4YY -0.00595 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4.947612 0.358598 -0.031780 -0.031491 -0.042519 3 C -0.042519 0.358598 5.078266 0.324312 -0.043304 0.006082 4 C -0.031491 -0.031780 0.324312 5.119589 0.350658 -0.043304 5 C -0.031780 -0.031491 -0.043304 0.350658 5.119589 0.324312 6 C 0.358598 -0.042519 0.006082 -0.043304 0.324312 5.078266 7 H 0.369107 -0.046767 0.005174 -0.000074 0.003129 -0.044145 8 H -0.046767 0.369107 -0.044145 0.003128 -0.000074 0.005174 9 H 0.005949 -0.036209 0.369027 -0.035482 0.005143 0.000119 10 H -0.036209 0.005949 0.000119 0.005143 -0.035482 0.369027 11 H -0.004830 0.002185 0.001584 -0.031501 0.365775 -0.025617 12 H 0.005333 0.000990 0.001162 -0.033267 0.360638 -0.035463 13 H 0.002185 -0.004830 -0.025618 0.365775 -0.031501 0.001584 14 H 0.000990 0.005333 -0.035463 0.360638 -0.033267 0.001163 15 C -0.000447 -0.000447 -0.000438 -0.000067 -0.000067 -0.000438 16 C -0.026557 -0.027348 -0.047076 -0.015260 -0.036225 0.340614 17 C -0.027348 -0.026557 0.340614 -0.036225 -0.015260 -0.047076 18 H 0.001988 0.001989 0.002877 -0.000109 -0.000109 0.002877 19 H 0.005470 0.000678 0.002813 0.000281 0.000327 -0.057022 20 H 0.000678 0.005470 -0.057022 0.000327 0.000281 0.002813 21 H 0.000435 0.000435 -0.000392 0.000013 0.000013 -0.000392 22 O 0.005846 -0.001083 0.000027 0.000216 0.002985 -0.050814 23 O -0.001083 0.005846 -0.050814 0.002985 0.000216 0.000027 7 8 9 10 11 12 1 C 0.369107 -0.046767 0.005949 -0.036209 -0.004830 0.005333 2 C -0.046767 0.369107 -0.036209 0.005949 0.002185 0.000990 3 C 0.005174 -0.044145 0.369027 0.000119 0.001584 0.001162 4 C -0.000074 0.003128 -0.035482 0.005143 -0.031501 -0.033267 5 C 0.003129 -0.000074 0.005143 -0.035482 0.365775 0.360638 6 C -0.044145 0.005174 0.000119 0.369027 -0.025617 -0.035463 7 H 0.589128 -0.006060 -0.000128 -0.005897 0.000596 -0.000189 8 H -0.006060 0.589128 -0.005897 -0.000128 -0.000019 0.000019 9 H -0.000128 -0.005897 0.604998 0.000002 -0.000131 -0.000145 10 H -0.005897 -0.000128 0.000002 0.604998 -0.002447 -0.001911 11 H 0.000596 -0.000019 -0.000131 -0.002447 0.590333 -0.037339 12 H -0.000189 0.000019 -0.000145 -0.001911 -0.037339 0.608076 13 H -0.000019 0.000596 -0.002447 -0.000131 -0.010913 0.004491 14 H 0.000019 -0.000189 -0.001911 -0.000145 0.004491 -0.008949 15 C -0.000157 -0.000157 -0.000357 -0.000357 0.000002 -0.000004 16 C 0.002319 0.000099 0.005011 -0.035647 0.003856 -0.004650 17 C 0.000099 0.002319 -0.035648 0.005011 0.000212 0.001408 18 H 0.000418 0.000418 0.000105 0.000105 0.000002 -0.000003 19 H -0.000168 0.000017 -0.000145 -0.003872 -0.000217 0.005101 20 H 0.000017 -0.000168 -0.003872 -0.000145 0.000020 -0.000351 21 H -0.000003 -0.000003 -0.000002 -0.000002 0.000000 0.000000 22 O 0.000197 -0.000030 -0.000059 0.000564 -0.000063 0.000057 23 O -0.000030 0.000197 0.000564 -0.000059 0.000001 0.000001 13 14 15 16 17 18 1 C 0.002185 0.000990 -0.000447 -0.026557 -0.027348 0.001988 2 C -0.004830 0.005333 -0.000447 -0.027348 -0.026557 0.001989 3 C -0.025618 -0.035463 -0.000438 -0.047076 0.340614 0.002877 4 C 0.365775 0.360638 -0.000067 -0.015260 -0.036225 -0.000109 5 C -0.031501 -0.033267 -0.000067 -0.036225 -0.015260 -0.000109 6 C 0.001584 0.001163 -0.000438 0.340614 -0.047076 0.002877 7 H -0.000019 0.000019 -0.000157 0.002319 0.000099 0.000418 8 H 0.000596 -0.000189 -0.000157 0.000099 0.002319 0.000418 9 H -0.002447 -0.001911 -0.000357 0.005011 -0.035648 0.000105 10 H -0.000131 -0.000145 -0.000357 -0.035647 0.005011 0.000105 11 H -0.010913 0.004491 0.000002 0.003856 0.000212 0.000002 12 H 0.004491 -0.008949 -0.000004 -0.004650 0.001408 -0.000003 13 H 0.590333 -0.037339 0.000002 0.000212 0.003856 0.000002 14 H -0.037339 0.608076 -0.000004 0.001408 -0.004650 -0.000003 15 C 0.000002 -0.000004 4.664978 -0.054742 -0.054742 0.353329 16 C 0.000212 0.001408 -0.054742 4.900706 0.324447 0.000773 17 C 0.003856 -0.004650 -0.054742 0.324447 4.900707 0.000773 18 H 0.000002 -0.000003 0.353329 0.000773 0.000773 0.656796 19 H 0.000020 -0.000351 0.006335 0.365950 -0.032264 -0.000474 20 H -0.000217 0.005101 0.006335 -0.032264 0.365950 -0.000474 21 H 0.000000 0.000000 0.363686 0.003501 0.003501 -0.058041 22 O 0.000001 0.000001 0.254595 0.239134 -0.036114 -0.049101 23 O -0.000063 0.000057 0.254595 -0.036114 0.239134 -0.049101 19 20 21 22 23 1 C 0.005470 0.000678 0.000435 0.005846 -0.001083 2 C 0.000678 0.005470 0.000435 -0.001083 0.005846 3 C 0.002813 -0.057022 -0.000392 0.000027 -0.050814 4 C 0.000281 0.000327 0.000013 0.000216 0.002985 5 C 0.000327 0.000281 0.000013 0.002985 0.000216 6 C -0.057022 0.002813 -0.000392 -0.050814 0.000027 7 H -0.000168 0.000017 -0.000003 0.000197 -0.000030 8 H 0.000017 -0.000168 -0.000003 -0.000030 0.000197 9 H -0.000145 -0.003872 -0.000002 -0.000059 0.000564 10 H -0.003872 -0.000145 -0.000002 0.000564 -0.000059 11 H -0.000217 0.000020 0.000000 -0.000063 0.000001 12 H 0.005101 -0.000351 0.000000 0.000057 0.000001 13 H 0.000020 -0.000217 0.000000 0.000001 -0.000063 14 H -0.000351 0.005101 0.000000 0.000001 0.000057 15 C 0.006335 0.006335 0.363686 0.254595 0.254595 16 C 0.365950 -0.032264 0.003501 0.239134 -0.036114 17 C -0.032264 0.365950 0.003501 -0.036114 0.239134 18 H -0.000474 -0.000474 -0.058041 -0.049101 -0.049101 19 H 0.615748 -0.004911 0.000139 -0.042969 0.002222 20 H -0.004911 0.615748 0.000139 0.002222 -0.042969 21 H 0.000139 0.000139 0.608216 -0.033378 -0.033377 22 O -0.042969 0.002222 -0.033378 8.276370 -0.048555 23 O 0.002222 -0.042969 -0.033377 -0.048555 8.276369 Mulliken charges: 1 1 C -0.115223 2 C -0.115225 3 C -0.143862 4 C -0.274504 5 C -0.274504 6 C -0.143863 7 H 0.133436 8 H 0.133436 9 H 0.131517 10 H 0.131517 11 H 0.144021 12 H 0.134996 13 H 0.144021 14 H 0.134996 15 C 0.208569 16 C 0.127855 17 C 0.127854 18 H 0.134962 19 H 0.137294 20 H 0.137294 21 H 0.145513 22 O -0.520048 23 O -0.520048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018212 2 C 0.018210 3 C -0.012346 4 C 0.004513 5 C 0.004513 6 C -0.012346 15 C 0.489044 16 C 0.265148 17 C 0.265148 22 O -0.520048 23 O -0.520048 Electronic spatial extent (au): = 1341.5604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7073 Y= 0.0000 Z= 0.1973 Tot= 1.7186 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.1531 YY= -66.7136 ZZ= -61.9957 XY= 0.0000 XZ= 2.0725 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1990 YY= -1.7595 ZZ= 2.9584 XY= 0.0000 XZ= 2.0725 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.7887 YYY= 0.0001 ZZZ= -1.9864 XYY= -6.9864 XXY= 0.0001 XXZ= 3.6054 XZZ= 5.4072 YZZ= 0.0000 YYZ= 1.8671 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -888.8143 YYYY= -449.8646 ZZZZ= -349.8674 XXXY= 0.0001 XXXZ= 5.3568 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= -2.1473 ZZZY= 0.0000 XXYY= -251.4219 XXZZ= -221.3299 YYZZ= -127.8342 XXYZ= 0.0000 YYXZ= -1.2562 ZZXY= 0.0000 N-N= 6.733987723553D+02 E-N=-2.512016306491D+03 KE= 4.958021155709D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.143376 29.026996 2 O -19.143372 29.026833 3 O -10.270600 15.889598 4 O -10.239827 15.887616 5 O -10.239648 15.895893 6 O -10.194631 15.894947 7 O -10.194604 15.886116 8 O -10.189199 15.882903 9 O -10.189009 15.889558 10 O -10.184179 15.875337 11 O -10.183344 15.888555 12 O -1.062214 2.255719 13 O -0.974970 2.721637 14 O -0.862055 1.367267 15 O -0.749317 1.502979 16 O -0.749017 1.588054 17 O -0.740848 1.500470 18 O -0.635660 1.702873 19 O -0.608694 1.633247 20 O -0.593036 1.371589 21 O -0.591995 1.504983 22 O -0.525712 0.966524 23 O -0.496537 1.162444 24 O -0.496071 1.535470 25 O -0.476890 1.404425 26 O -0.461100 1.153862 27 O -0.430331 1.516335 28 O -0.424516 1.176350 29 O -0.412462 1.269339 30 O -0.399803 1.305179 31 O -0.388175 1.491394 32 O -0.380021 1.268840 33 O -0.375240 1.496254 34 O -0.349137 1.575717 35 O -0.341707 1.545794 36 O -0.317008 2.237288 37 O -0.306484 1.454291 38 O -0.304422 1.567276 39 O -0.263332 1.625693 40 O -0.254032 2.189782 41 O -0.232307 1.765630 42 V 0.014653 1.386284 43 V 0.076416 0.914729 44 V 0.090354 1.350629 45 V 0.118447 0.915340 46 V 0.120896 1.818648 47 V 0.138051 1.111943 48 V 0.138634 1.073246 49 V 0.140884 1.173857 50 V 0.159229 1.440200 51 V 0.160342 1.268320 52 V 0.164336 1.640091 53 V 0.181114 1.309662 54 V 0.183474 1.195605 55 V 0.193290 1.293637 56 V 0.202985 1.864566 57 V 0.209750 1.605640 58 V 0.220299 1.615861 59 V 0.225122 1.275630 60 V 0.232667 2.130832 61 V 0.239144 1.404396 62 V 0.253650 1.723365 63 V 0.287059 2.018963 64 V 0.305786 2.089845 65 V 0.343192 1.933153 66 V 0.407987 2.414155 67 V 0.412381 1.914173 68 V 0.482746 1.607566 69 V 0.506937 2.122233 70 V 0.526590 1.947103 71 V 0.533436 1.863250 72 V 0.535170 2.535544 73 V 0.560525 2.156381 74 V 0.565111 2.151891 75 V 0.580666 1.930776 76 V 0.598615 2.466518 77 V 0.604602 2.212050 78 V 0.615489 2.524654 79 V 0.636351 2.137599 80 V 0.642301 2.751908 81 V 0.655605 2.567162 82 V 0.685611 2.595709 83 V 0.686638 2.198545 84 V 0.706739 2.310107 85 V 0.731014 2.093284 86 V 0.748733 2.239095 87 V 0.792503 2.422666 88 V 0.804168 2.459039 89 V 0.819117 2.390416 90 V 0.821426 2.793096 91 V 0.840758 2.596990 92 V 0.842277 2.616803 93 V 0.850305 2.702112 94 V 0.852762 2.619083 95 V 0.859693 2.396292 96 V 0.867709 2.727350 97 V 0.885401 2.435879 98 V 0.891053 2.855403 99 V 0.900766 2.620576 100 V 0.915169 2.574286 101 V 0.933415 2.637063 102 V 0.947350 2.710469 103 V 0.952834 2.742721 104 V 0.972264 2.646123 105 V 0.983376 2.472717 106 V 1.016629 2.588757 107 V 1.062642 2.431434 108 V 1.108895 2.953589 109 V 1.115740 2.581901 110 V 1.144354 2.618058 111 V 1.173001 2.460669 112 V 1.190621 2.700273 113 V 1.213648 2.298677 114 V 1.262716 2.375937 115 V 1.282976 2.652973 116 V 1.303504 2.449180 117 V 1.394168 2.986090 118 V 1.394206 2.855727 119 V 1.478053 2.625327 120 V 1.489916 2.640404 121 V 1.509229 2.693473 122 V 1.585339 2.838606 123 V 1.621949 2.816932 124 V 1.643417 2.805839 125 V 1.684740 2.915490 126 V 1.704470 2.920767 127 V 1.708145 3.022994 128 V 1.710702 3.001273 129 V 1.748997 3.081535 130 V 1.752940 3.012619 131 V 1.760283 3.011978 132 V 1.804172 3.119933 133 V 1.827197 3.128884 134 V 1.830301 3.007371 135 V 1.863340 3.133812 136 V 1.867463 3.528771 137 V 1.921759 3.403065 138 V 1.954379 3.383327 139 V 1.962486 3.270932 140 V 1.965784 3.689639 141 V 1.984628 3.644019 142 V 2.026439 3.627600 143 V 2.033270 3.577037 144 V 2.059592 3.697341 145 V 2.061196 3.435340 146 V 2.101084 3.471506 147 V 2.103488 3.448358 148 V 2.135256 3.676438 149 V 2.209514 3.850531 150 V 2.219971 3.608415 151 V 2.227477 3.694362 152 V 2.240408 3.929032 153 V 2.270679 3.666060 154 V 2.290109 3.603420 155 V 2.300593 3.685910 156 V 2.360569 3.795238 157 V 2.393712 3.832595 158 V 2.404742 3.767075 159 V 2.435880 3.868860 160 V 2.438802 3.878610 161 V 2.467947 3.905413 162 V 2.477831 3.933097 163 V 2.542239 4.019851 164 V 2.594145 4.087609 165 V 2.614334 4.249843 166 V 2.657419 4.208727 167 V 2.663017 4.129196 168 V 2.693737 4.168711 169 V 2.695748 4.199952 170 V 2.700869 4.188579 171 V 2.748116 4.371914 172 V 2.775758 4.305670 173 V 2.842158 4.448485 174 V 2.868844 4.656396 175 V 2.892088 4.605651 176 V 2.927095 4.640292 177 V 2.974170 4.520276 178 V 3.134777 5.056564 179 V 4.000585 10.711038 180 V 4.173480 10.585750 181 V 4.180482 10.210115 182 V 4.268639 10.215706 183 V 4.300169 10.339558 184 V 4.429555 10.540727 185 V 4.431975 10.746221 186 V 4.564339 10.571631 187 V 4.566296 10.657413 188 V 4.719027 11.136258 189 V 4.982350 11.915047 Total kinetic energy from orbitals= 4.958021155709D+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 0.000463531 -0.003001925 -0.006795570 2 6 0.000464094 0.003002018 -0.006795080 3 6 -0.001099002 -0.001539935 -0.004345856 4 6 -0.008734676 -0.008352519 -0.000707122 5 6 -0.008734173 0.008352355 -0.000707260 6 6 -0.001099049 0.001539653 -0.004345421 7 1 0.000523718 -0.000146314 0.007343009 8 1 0.000523527 0.000146561 0.007342821 9 1 0.000208437 0.008748590 -0.001304948 10 1 0.000208878 -0.008748582 -0.001304432 11 1 0.005083931 -0.001275924 -0.003091574 12 1 0.001657552 -0.000833141 0.002904171 13 1 0.005084144 0.001275739 -0.003091649 14 1 0.001657720 0.000833378 0.002904376 15 6 -0.020143779 0.000000110 -0.023211243 16 6 0.013457463 0.006315251 0.003768835 17 6 0.013456991 -0.006315124 0.003769486 18 1 0.007710672 0.000000165 -0.001498427 19 1 -0.006647338 -0.005498531 0.005069682 20 1 -0.006647162 0.005498212 0.005069656 21 1 -0.001513830 -0.000000276 0.008217411 22 8 0.002058976 -0.012043833 0.005404701 23 8 0.002059376 0.012044073 0.005404433 ------------------------------------------------------------------- Cartesian Forces: Max 0.023211243 RMS 0.006500088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014015732 RMS 0.002961774 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 --- 0.00364 0.00621 0.01207 0.01318 0.01623 Eigenvalues --- 0.01902 0.01918 0.02697 0.03167 0.03627 Eigenvalues --- 0.03986 0.04479 0.04520 0.04908 0.04913 Eigenvalues --- 0.04916 0.05037 0.05515 0.06869 0.07308 Eigenvalues --- 0.07634 0.07751 0.07843 0.07857 0.08367 Eigenvalues --- 0.08525 0.08781 0.09458 0.10154 0.10227 Eigenvalues --- 0.11379 0.11858 0.12318 0.16000 0.16000 Eigenvalues --- 0.16725 0.18435 0.20528 0.23537 0.24174 Eigenvalues --- 0.25533 0.25753 0.27095 0.27429 0.28072 Eigenvalues --- 0.30085 0.32906 0.32906 0.33027 0.33027 Eigenvalues --- 0.33194 0.33194 0.33381 0.33381 0.33789 Eigenvalues --- 0.33883 0.35833 0.36038 0.36216 0.36216 Eigenvalues --- 0.39000 0.39087 0.50958 RFO step: Lambda=-7.60356510D-03 EMin= 3.63884293D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03191040 RMS(Int)= 0.00079573 Iteration 2 RMS(Cart)= 0.00076659 RMS(Int)= 0.00031468 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00031468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53480 -0.00473 0.00000 -0.01003 -0.01036 2.52445 R2 2.86177 -0.00008 0.00000 -0.00165 -0.00179 2.85998 R3 2.03746 0.00584 0.00000 0.01580 0.01580 2.05326 R4 2.86177 -0.00008 0.00000 -0.00165 -0.00179 2.85998 R5 2.03746 0.00584 0.00000 0.01580 0.01580 2.05326 R6 2.93745 0.00092 0.00000 0.00471 0.00470 2.94215 R7 2.09217 -0.00879 0.00000 -0.02611 -0.02611 2.06606 R8 2.93533 -0.00285 0.00000 -0.01027 -0.01016 2.92517 R9 2.92256 0.00291 0.00000 0.01424 0.01422 2.93678 R10 2.08713 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R11 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R12 2.93745 0.00092 0.00000 0.00471 0.00470 2.94215 R13 2.08712 -0.00602 0.00000 -0.01773 -0.01773 2.06940 R14 2.08388 -0.00317 0.00000 -0.00928 -0.00928 2.07460 R15 2.09217 -0.00879 0.00000 -0.02611 -0.02611 2.06606 R16 2.93533 -0.00285 0.00000 -0.01027 -0.01016 2.92517 R17 2.07687 -0.00300 0.00000 -0.00869 -0.00869 2.06818 R18 2.07528 -0.00353 0.00000 -0.01019 -0.01019 2.06509 R19 2.72113 -0.01402 0.00000 -0.03413 -0.03399 2.68714 R20 2.72113 -0.01402 0.00000 -0.03413 -0.03399 2.68714 R21 2.94547 -0.00408 0.00000 -0.01630 -0.01612 2.92934 R22 2.09005 -0.00674 0.00000 -0.01996 -0.01996 2.07009 R23 2.72898 -0.00610 0.00000 -0.01553 -0.01558 2.71340 R24 2.09005 -0.00674 0.00000 -0.01996 -0.01996 2.07009 R25 2.72898 -0.00610 0.00000 -0.01553 -0.01558 2.71340 A1 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99518 A2 2.20506 -0.00452 0.00000 -0.02426 -0.02428 2.18078 A3 2.07705 0.00461 0.00000 0.03019 0.03018 2.10722 A4 2.00108 -0.00010 0.00000 -0.00593 -0.00590 1.99518 A5 2.20505 -0.00452 0.00000 -0.02426 -0.02428 2.18078 A6 2.07705 0.00461 0.00000 0.03019 0.03018 2.10722 A7 1.87228 0.00145 0.00000 0.01383 0.01384 1.88612 A8 1.95864 0.00058 0.00000 0.00286 0.00277 1.96141 A9 1.90132 -0.00119 0.00000 0.00091 0.00098 1.90230 A10 1.94971 -0.00169 0.00000 -0.01086 -0.01083 1.93888 A11 1.85046 0.00146 0.00000 0.00681 0.00670 1.85716 A12 1.92719 -0.00051 0.00000 -0.01249 -0.01256 1.91463 A13 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A14 1.90657 0.00021 0.00000 0.00163 0.00168 1.90825 A15 1.92603 -0.00037 0.00000 -0.01053 -0.01057 1.91546 A16 1.92454 0.00121 0.00000 0.01305 0.01299 1.93753 A17 1.93431 0.00068 0.00000 0.00217 0.00206 1.93637 A18 1.85324 -0.00006 0.00000 0.00515 0.00511 1.85834 A19 1.91812 -0.00160 0.00000 -0.01081 -0.01082 1.90730 A20 1.92454 0.00121 0.00000 0.01305 0.01299 1.93753 A21 1.93431 0.00068 0.00000 0.00217 0.00206 1.93637 A22 1.90657 0.00021 0.00000 0.00163 0.00168 1.90825 A23 1.92602 -0.00037 0.00000 -0.01052 -0.01057 1.91546 A24 1.85324 -0.00006 0.00000 0.00515 0.00511 1.85834 A25 1.87228 0.00145 0.00000 0.01383 0.01384 1.88612 A26 1.95864 0.00058 0.00000 0.00286 0.00276 1.96141 A27 1.90132 -0.00119 0.00000 0.00091 0.00098 1.90230 A28 1.94970 -0.00169 0.00000 -0.01085 -0.01083 1.93887 A29 1.85046 0.00146 0.00000 0.00681 0.00670 1.85716 A30 1.92720 -0.00051 0.00000 -0.01249 -0.01256 1.91463 A31 2.02500 -0.00734 0.00000 -0.07053 -0.07052 1.95448 A32 1.91537 0.00086 0.00000 0.00902 0.00874 1.92411 A33 1.91537 0.00086 0.00000 0.00902 0.00874 1.92411 A34 1.87266 0.00102 0.00000 0.01710 0.01643 1.88909 A35 1.87266 0.00102 0.00000 0.01710 0.01642 1.88909 A36 1.85482 0.00460 0.00000 0.02645 0.02613 1.88094 A37 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A38 1.95559 -0.00292 0.00000 -0.03970 -0.04114 1.91445 A39 1.94904 0.00292 0.00000 0.03663 0.03653 1.98558 A40 1.99412 -0.00023 0.00000 -0.02965 -0.03096 1.96316 A41 1.83185 -0.00146 0.00000 0.00245 0.00220 1.83405 A42 1.81341 0.00194 0.00000 0.04133 0.04212 1.85553 A43 1.91423 0.00013 0.00000 -0.00344 -0.00355 1.91068 A44 1.95559 -0.00292 0.00000 -0.03970 -0.04114 1.91445 A45 1.94904 0.00292 0.00000 0.03664 0.03653 1.98558 A46 1.99412 -0.00023 0.00000 -0.02965 -0.03096 1.96316 A47 1.83185 -0.00146 0.00000 0.00244 0.00220 1.83405 A48 1.81341 0.00194 0.00000 0.04133 0.04212 1.85553 A49 1.90013 -0.00074 0.00000 -0.01069 -0.01046 1.88967 A50 1.90013 -0.00074 0.00000 -0.01069 -0.01046 1.88967 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14147 -0.00006 0.00000 0.00237 0.00228 -3.13944 D3 -3.14147 0.00006 0.00000 -0.00236 -0.00228 3.13943 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00637 0.00104 0.00000 0.00753 0.00758 1.01395 D6 -3.12904 0.00028 0.00000 0.00528 0.00536 -3.12368 D7 -0.98942 -0.00083 0.00000 -0.00803 -0.00806 -0.99748 D8 -2.13534 0.00098 0.00000 0.00970 0.00975 -2.12559 D9 0.01244 0.00022 0.00000 0.00745 0.00753 0.01997 D10 2.15206 -0.00089 0.00000 -0.00586 -0.00589 2.14617 D11 -1.00637 -0.00104 0.00000 -0.00753 -0.00758 -1.01395 D12 3.12903 -0.00028 0.00000 -0.00528 -0.00535 3.12368 D13 0.98942 0.00083 0.00000 0.00803 0.00806 0.99748 D14 2.13534 -0.00098 0.00000 -0.00970 -0.00975 2.12559 D15 -0.01244 -0.00022 0.00000 -0.00746 -0.00753 -0.01997 D16 -2.15206 0.00089 0.00000 0.00586 0.00589 -2.14617 D17 0.95558 0.00017 0.00000 0.00506 0.00511 0.96069 D18 -1.15802 -0.00045 0.00000 -0.00531 -0.00518 -1.16320 D19 3.09397 -0.00029 0.00000 -0.00646 -0.00629 3.08769 D20 3.10886 0.00081 0.00000 0.01117 0.01105 3.11991 D21 0.99527 0.00019 0.00000 0.00080 0.00075 0.99602 D22 -1.03593 0.00034 0.00000 -0.00035 -0.00035 -1.03628 D23 -1.07407 0.00014 0.00000 -0.00587 -0.00609 -1.08016 D24 3.09552 -0.00048 0.00000 -0.01624 -0.01639 3.07913 D25 1.06433 -0.00032 0.00000 -0.01739 -0.01749 1.04684 D26 -0.93843 -0.00086 0.00000 -0.00924 -0.00920 -0.94763 D27 3.11092 0.00160 0.00000 0.06336 0.06271 -3.10955 D28 1.08470 -0.00085 0.00000 0.01328 0.01342 1.09812 D29 1.07151 0.00100 0.00000 0.01075 0.01089 1.08240 D30 -1.16233 0.00346 0.00000 0.08335 0.08280 -1.07953 D31 3.09464 0.00102 0.00000 0.03327 0.03351 3.12815 D32 -3.09685 -0.00044 0.00000 -0.00520 -0.00508 -3.10193 D33 0.95250 0.00202 0.00000 0.06740 0.06682 1.01932 D34 -1.07372 -0.00043 0.00000 0.01732 0.01753 -1.05619 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D36 -2.10277 0.00000 0.00000 -0.00341 -0.00335 -2.10612 D37 2.13348 -0.00109 0.00000 -0.01915 -0.01914 2.11434 D38 2.10276 0.00000 0.00000 0.00341 0.00335 2.10611 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 -2.04694 -0.00109 0.00000 -0.01574 -0.01579 -2.06273 D41 -2.13349 0.00109 0.00000 0.01915 0.01914 -2.11435 D42 2.04692 0.00109 0.00000 0.01574 0.01579 2.06272 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 -0.95557 -0.00017 0.00000 -0.00506 -0.00511 -0.96068 D45 -3.10886 -0.00081 0.00000 -0.01117 -0.01105 -3.11990 D46 1.07408 -0.00014 0.00000 0.00587 0.00609 1.08017 D47 1.15803 0.00045 0.00000 0.00531 0.00518 1.16321 D48 -0.99526 -0.00019 0.00000 -0.00081 -0.00076 -0.99601 D49 -3.09551 0.00048 0.00000 0.01624 0.01638 -3.07913 D50 -3.09396 0.00029 0.00000 0.00646 0.00628 -3.08768 D51 1.03594 -0.00034 0.00000 0.00035 0.00035 1.03628 D52 -1.06432 0.00032 0.00000 0.01739 0.01749 -1.04683 D53 0.93844 0.00086 0.00000 0.00923 0.00919 0.94764 D54 -3.11090 -0.00160 0.00000 -0.06337 -0.06272 3.10956 D55 -1.08469 0.00085 0.00000 -0.01329 -0.01342 -1.09811 D56 -1.07149 -0.00100 0.00000 -0.01075 -0.01090 -1.08239 D57 1.16234 -0.00346 0.00000 -0.08335 -0.08281 1.07954 D58 -3.09462 -0.00102 0.00000 -0.03327 -0.03351 -3.12814 D59 3.09687 0.00044 0.00000 0.00519 0.00508 3.10195 D60 -0.95248 -0.00202 0.00000 -0.06741 -0.06683 -1.01931 D61 1.07374 0.00043 0.00000 -0.01733 -0.01754 1.05620 D62 -1.64355 -0.00378 0.00000 -0.04779 -0.04796 -1.69150 D63 2.42538 0.00414 0.00000 0.02277 0.02317 2.44855 D64 0.42635 0.00031 0.00000 -0.01731 -0.01715 0.40920 D65 1.64354 0.00378 0.00000 0.04779 0.04796 1.69150 D66 -2.42539 -0.00414 0.00000 -0.02277 -0.02317 -2.44856 D67 -0.42635 -0.00031 0.00000 0.01731 0.01715 -0.40921 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D69 2.21226 -0.00401 0.00000 -0.07956 -0.07921 2.13304 D70 -2.09612 -0.00268 0.00000 -0.04287 -0.04274 -2.13886 D71 -2.21228 0.00401 0.00000 0.07957 0.07922 -2.13306 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 1.97480 0.00133 0.00000 0.03669 0.03648 2.01127 D74 2.09610 0.00268 0.00000 0.04287 0.04274 2.13885 D75 -1.97482 -0.00133 0.00000 -0.03669 -0.03647 -2.01129 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.81313 0.00154 0.00000 0.03114 0.03125 1.84438 D78 -0.25969 0.00074 0.00000 0.01464 0.01437 -0.24533 D79 -2.35888 0.00077 0.00000 0.02817 0.02893 -2.32995 D80 -1.81312 -0.00154 0.00000 -0.03114 -0.03125 -1.84437 D81 0.25971 -0.00074 0.00000 -0.01464 -0.01437 0.24534 D82 2.35890 -0.00077 0.00000 -0.02817 -0.02893 2.32996 Item Value Threshold Converged? Maximum Force 0.014016 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.177296 0.001800 NO RMS Displacement 0.031951 0.001200 NO Predicted change in Energy=-4.141213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129742 0.616594 0.015669 2 6 0 0.129747 -0.719285 0.015679 3 6 0 0.022297 -1.342473 -1.359307 4 6 0 -1.289805 -0.828406 -2.021213 5 6 0 -1.289807 0.725671 -2.021230 6 6 0 0.022289 1.239758 -1.359327 7 1 0 0.197208 1.239024 0.903695 8 1 0 0.197220 -1.341701 0.903714 9 1 0 0.043227 -2.435011 -1.323968 10 1 0 0.043209 2.332298 -1.324006 11 1 0 -2.151403 1.118341 -1.471085 12 1 0 -1.367997 1.118115 -3.043535 13 1 0 -2.151396 -1.221066 -1.471053 14 1 0 -1.368001 -1.220872 -3.043509 15 6 0 3.095059 -0.051356 -1.179360 16 6 0 1.186942 0.723710 -2.238745 17 6 0 1.186944 -0.826430 -2.238738 18 1 0 2.952497 -0.051356 -0.094251 19 1 0 1.101516 1.142573 -3.247336 20 1 0 1.101509 -1.245302 -3.247324 21 1 0 4.153054 -0.051353 -1.452951 22 8 0 2.486419 1.097367 -1.755562 23 8 0 2.486424 -1.200081 -1.755563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335879 0.000000 3 C 2.395839 1.513438 0.000000 4 C 2.872634 2.485149 1.556919 0.000000 5 C 2.485151 2.872635 2.537120 1.554077 0.000000 6 C 1.513438 2.395838 2.582231 2.537122 1.556919 7 H 1.086536 2.151301 3.437426 3.878216 3.321133 8 H 2.151301 1.086536 2.269772 3.321131 3.878218 9 H 3.333827 2.178499 1.093310 2.200978 3.500438 10 H 2.178499 3.333827 3.675000 3.500439 2.200977 11 H 2.768720 3.284963 3.285281 2.198822 1.095078 12 H 3.442888 3.870151 3.289990 2.200046 1.097832 13 H 3.284954 2.768713 2.179947 1.095079 2.198821 14 H 3.870153 3.442887 2.187294 1.097832 2.200046 15 C 3.266091 3.266086 3.337848 4.532058 4.532059 16 C 2.492294 2.877902 2.529609 2.930983 2.486283 17 C 2.877906 2.492296 1.547934 2.486283 2.930977 18 H 2.902789 2.902779 3.442879 4.723781 4.723787 19 H 3.445025 3.880479 3.302245 3.332649 2.719479 20 H 3.880478 3.445026 2.176867 2.719473 3.332632 21 H 4.334748 4.334744 4.328846 5.527336 5.527336 22 O 2.987026 3.462863 3.490234 4.247239 3.803764 23 O 3.462877 2.987037 2.499843 3.803764 4.247237 6 7 8 9 10 6 C 0.000000 7 H 2.269772 0.000000 8 H 3.437425 2.580725 0.000000 9 H 3.675000 4.299387 2.486284 0.000000 10 H 1.093310 2.486285 4.299387 4.767309 0.000000 11 H 2.179948 3.342173 4.148193 4.179038 2.512299 12 H 2.187293 4.247953 4.907278 4.192037 2.534269 13 H 3.285277 4.148181 3.342165 2.512303 4.179031 14 H 3.289997 4.907279 4.247951 2.534269 4.192043 15 C 3.337855 3.794962 3.794952 3.875100 3.875115 16 C 1.547934 3.334673 3.888512 3.481727 2.175415 17 C 2.529609 3.888516 3.334676 2.175414 3.481728 18 H 3.442893 3.201967 3.201949 3.957002 3.957027 19 H 2.176867 4.249486 4.921442 4.197432 2.496929 20 H 3.302238 4.921442 4.249489 2.496932 4.197425 21 H 4.328851 4.782005 4.781997 4.752804 4.752815 22 O 2.499843 3.511723 4.273317 4.316614 2.771384 23 O 3.490241 4.273335 3.511733 2.771379 4.316624 11 12 13 14 15 11 H 0.000000 12 H 1.756794 0.000000 13 H 2.339407 2.925437 0.000000 14 H 2.925433 2.338988 1.756794 0.000000 15 C 5.383183 4.976110 5.383177 4.976115 0.000000 16 C 3.448128 2.707574 3.939036 3.310103 2.316016 17 C 3.939034 3.310087 3.448128 2.707579 2.316014 18 H 5.414209 5.360280 5.414196 5.360279 1.094434 19 H 3.706364 2.478028 4.395839 3.424315 3.110660 20 H 4.395825 3.424285 3.706362 2.478027 3.110663 21 H 6.412074 5.863413 6.412070 5.863420 1.092797 22 O 4.646586 4.063967 5.192822 4.678632 1.421976 23 O 5.192827 4.678618 4.646586 4.063968 1.421976 16 17 18 19 20 16 C 0.000000 17 C 1.550141 0.000000 18 H 2.883880 2.883876 0.000000 19 H 1.095445 2.213943 3.846237 0.000000 20 H 2.213943 1.095445 3.846236 2.387876 0.000000 21 H 3.164808 3.164809 1.813120 3.735928 3.735936 22 O 1.435870 2.371306 2.072860 2.036023 3.103455 23 O 2.371306 1.435870 2.072860 3.103448 2.036023 21 22 23 21 H 0.000000 22 O 2.046657 0.000000 23 O 2.046656 2.297448 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 -0.631255 0.667951 1.479332 2 6 0 -0.631251 -0.667928 1.479341 3 6 0 -0.730685 -1.291115 0.103752 4 6 0 -2.038906 -0.777046 -0.565791 5 6 0 -2.038907 0.777031 -0.565807 6 6 0 -0.730691 1.291116 0.103734 7 1 0 -0.568966 1.290380 2.367737 8 1 0 -0.568957 -1.290345 2.367755 9 1 0 -0.709963 -2.383653 0.139212 10 1 0 -0.709977 2.383656 0.139177 11 1 0 -2.903695 1.169701 -0.020693 12 1 0 -2.111136 1.169475 -1.588550 13 1 0 -2.903690 -1.169706 -0.020663 14 1 0 -2.111142 -1.169512 -1.588526 15 6 0 2.340976 0.000000 0.301609 16 6 0 0.439069 0.775068 -0.768880 17 6 0 0.439069 -0.775073 -0.768874 18 1 0 2.192091 -0.000002 1.385868 19 1 0 0.359523 1.193932 -1.777952 20 1 0 0.359514 -1.193944 -1.777942 21 1 0 3.400548 0.000002 0.034189 22 8 0 1.735707 1.148724 -0.278130 23 8 0 1.735710 -1.148724 -0.278133 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0391302 1.1590833 1.0567449 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.1544864052 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= 9.05D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.003069 0.000000 Ang= -0.35 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=164757868. 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) = -500.585293265 A.U. after 11 cycles NFock= 11 Conv=0.26D-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 0.000044010 0.003887151 -0.001279213 2 6 0.000044245 -0.003887222 -0.001278935 3 6 -0.000116744 -0.000414534 0.000883976 4 6 -0.000739792 -0.001044011 -0.000623893 5 6 -0.000739720 0.001044084 -0.000623916 6 6 -0.000116917 0.000414534 0.000884008 7 1 0.000089287 -0.001079944 0.000857544 8 1 0.000089202 0.001079948 0.000857527 9 1 -0.000086557 -0.000379683 -0.000025626 10 1 -0.000086416 0.000379675 -0.000025577 11 1 0.000690714 -0.000213620 0.000187111 12 1 0.000556422 -0.000227552 0.000033722 13 1 0.000690753 0.000213605 0.000187097 14 1 0.000556501 0.000227561 0.000033713 15 6 -0.007246033 -0.000000051 -0.008427596 16 6 0.005348557 0.002335462 0.001616117 17 6 0.005348290 -0.002335408 0.001616209 18 1 0.002037127 0.000000035 0.002531887 19 1 -0.001187229 -0.000410851 -0.000781559 20 1 -0.001187119 0.000410781 -0.000781576 21 1 0.002179724 -0.000000024 0.002025006 22 8 -0.003084200 -0.005467747 0.001066952 23 8 -0.003084104 0.005467810 0.001067023 ------------------------------------------------------------------- Cartesian Forces: Max 0.008427596 RMS 0.002243203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053336 RMS 0.000915913 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= -4.40D-03 DEPred=-4.14D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.12D-01 DXNew= 5.0454D-01 9.3581D-01 Trust test= 1.06D+00 RLast= 3.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00366 0.00626 0.01177 0.01313 0.01619 Eigenvalues --- 0.01863 0.01959 0.02899 0.03153 0.03704 Eigenvalues --- 0.04214 0.04485 0.04571 0.04869 0.04893 Eigenvalues --- 0.04934 0.05012 0.05471 0.06583 0.07022 Eigenvalues --- 0.07456 0.07570 0.07730 0.07739 0.08344 Eigenvalues --- 0.08369 0.08824 0.09281 0.09749 0.10087 Eigenvalues --- 0.11664 0.12082 0.12382 0.15458 0.16000 Eigenvalues --- 0.16860 0.18496 0.20632 0.23437 0.24215 Eigenvalues --- 0.25529 0.25745 0.27026 0.27418 0.28050 Eigenvalues --- 0.30101 0.31995 0.32906 0.32982 0.33027 Eigenvalues --- 0.33187 0.33194 0.33359 0.33381 0.33845 Eigenvalues --- 0.34374 0.34767 0.35893 0.36216 0.36248 Eigenvalues --- 0.38950 0.39034 0.51774 RFO step: Lambda=-5.07214266D-04 EMin= 3.65832684D-03 Quartic linear search produced a step of 0.17037. Iteration 1 RMS(Cart)= 0.00721098 RMS(Int)= 0.00008169 Iteration 2 RMS(Cart)= 0.00005028 RMS(Int)= 0.00006314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52445 0.00257 -0.00176 0.00621 0.00439 2.52883 R2 2.85998 -0.00047 -0.00030 -0.00169 -0.00202 2.85797 R3 2.05326 0.00009 0.00269 -0.00139 0.00131 2.05456 R4 2.85998 -0.00047 -0.00030 -0.00169 -0.00202 2.85797 R5 2.05326 0.00009 0.00269 -0.00139 0.00131 2.05456 R6 2.94215 -0.00008 0.00080 -0.00104 -0.00024 2.94191 R7 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R8 2.92517 -0.00015 -0.00173 0.00075 -0.00096 2.92421 R9 2.93678 0.00115 0.00242 0.00262 0.00505 2.94183 R10 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R11 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R12 2.94215 -0.00008 0.00080 -0.00104 -0.00024 2.94191 R13 2.06940 -0.00053 -0.00302 0.00002 -0.00300 2.06640 R14 2.07460 -0.00015 -0.00158 0.00045 -0.00113 2.07347 R15 2.06606 0.00038 -0.00445 0.00411 -0.00034 2.06572 R16 2.92517 -0.00015 -0.00173 0.00075 -0.00096 2.92421 R17 2.06818 0.00225 -0.00148 0.00869 0.00721 2.07539 R18 2.06509 0.00160 -0.00174 0.00661 0.00487 2.06996 R19 2.68714 -0.00398 -0.00579 -0.00936 -0.01511 2.67204 R20 2.68714 -0.00398 -0.00579 -0.00936 -0.01511 2.67204 R21 2.92934 0.00011 -0.00275 0.00525 0.00250 2.93185 R22 2.07009 0.00065 -0.00340 0.00443 0.00103 2.07112 R23 2.71340 -0.00505 -0.00265 -0.01311 -0.01578 2.69762 R24 2.07009 0.00065 -0.00340 0.00443 0.00103 2.07112 R25 2.71340 -0.00505 -0.00265 -0.01311 -0.01578 2.69762 A1 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A2 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16795 A3 2.10722 0.00143 0.00514 0.00589 0.01103 2.11826 A4 1.99518 -0.00003 -0.00100 0.00279 0.00179 1.99697 A5 2.18078 -0.00140 -0.00414 -0.00868 -0.01282 2.16795 A6 2.10722 0.00143 0.00514 0.00589 0.01103 2.11826 A7 1.88612 0.00029 0.00236 0.00013 0.00247 1.88859 A8 1.96141 -0.00001 0.00047 0.00272 0.00317 1.96458 A9 1.90230 -0.00003 0.00017 -0.00150 -0.00132 1.90099 A10 1.93888 0.00019 -0.00185 0.00174 -0.00011 1.93877 A11 1.85716 -0.00084 0.00114 -0.00788 -0.00676 1.85040 A12 1.91463 0.00035 -0.00214 0.00410 0.00194 1.91657 A13 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A14 1.90825 -0.00025 0.00029 -0.00367 -0.00337 1.90488 A15 1.91546 -0.00019 -0.00180 -0.00207 -0.00388 1.91158 A16 1.93753 -0.00001 0.00221 -0.00104 0.00117 1.93870 A17 1.93637 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A18 1.85834 0.00031 0.00087 0.00500 0.00586 1.86420 A19 1.90730 0.00017 -0.00184 0.00314 0.00129 1.90859 A20 1.93753 -0.00001 0.00221 -0.00104 0.00117 1.93870 A21 1.93637 -0.00003 0.00035 -0.00148 -0.00115 1.93522 A22 1.90825 -0.00025 0.00029 -0.00367 -0.00337 1.90488 A23 1.91546 -0.00019 -0.00180 -0.00207 -0.00388 1.91158 A24 1.85834 0.00031 0.00087 0.00500 0.00586 1.86420 A25 1.88612 0.00029 0.00236 0.00013 0.00247 1.88859 A26 1.96141 -0.00001 0.00047 0.00272 0.00317 1.96458 A27 1.90230 -0.00003 0.00017 -0.00150 -0.00132 1.90098 A28 1.93887 0.00019 -0.00184 0.00174 -0.00011 1.93877 A29 1.85716 -0.00084 0.00114 -0.00788 -0.00676 1.85040 A30 1.91463 0.00035 -0.00214 0.00410 0.00194 1.91657 A31 1.95448 -0.00240 -0.01201 -0.01940 -0.03140 1.92308 A32 1.92411 0.00046 0.00149 0.00394 0.00534 1.92944 A33 1.92411 0.00046 0.00149 0.00394 0.00534 1.92945 A34 1.88909 0.00062 0.00280 0.00623 0.00885 1.89793 A35 1.88909 0.00062 0.00280 0.00623 0.00885 1.89793 A36 1.88094 0.00033 0.00445 -0.00022 0.00415 1.88510 A37 1.91068 0.00037 -0.00061 0.00247 0.00185 1.91253 A38 1.91445 -0.00037 -0.00701 0.00027 -0.00702 1.90743 A39 1.98558 0.00005 0.00622 -0.00601 0.00021 1.98578 A40 1.96316 -0.00019 -0.00527 -0.00186 -0.00738 1.95578 A41 1.83405 -0.00065 0.00038 -0.00265 -0.00233 1.83172 A42 1.85553 0.00078 0.00718 0.00759 0.01492 1.87045 A43 1.91068 0.00037 -0.00061 0.00247 0.00185 1.91253 A44 1.91445 -0.00037 -0.00701 0.00027 -0.00702 1.90743 A45 1.98558 0.00005 0.00622 -0.00601 0.00021 1.98578 A46 1.96316 -0.00019 -0.00527 -0.00186 -0.00738 1.95578 A47 1.83405 -0.00065 0.00037 -0.00265 -0.00234 1.83172 A48 1.85553 0.00078 0.00718 0.00759 0.01492 1.87045 A49 1.88967 0.00053 -0.00178 0.00362 0.00190 1.89157 A50 1.88967 0.00053 -0.00178 0.00362 0.00190 1.89157 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13944 -0.00003 0.00039 -0.00118 -0.00080 -3.14024 D3 3.13943 0.00003 -0.00039 0.00118 0.00080 3.14024 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.01395 -0.00041 0.00129 -0.00598 -0.00468 1.00926 D6 -3.12368 0.00002 0.00091 -0.00191 -0.00098 -3.12466 D7 -0.99748 0.00044 -0.00137 0.00403 0.00266 -0.99482 D8 -2.12559 -0.00043 0.00166 -0.00709 -0.00543 -2.13102 D9 0.01997 0.00000 0.00128 -0.00302 -0.00172 0.01825 D10 2.14617 0.00042 -0.00100 0.00293 0.00192 2.14809 D11 -1.01395 0.00041 -0.00129 0.00598 0.00468 -1.00926 D12 3.12368 -0.00002 -0.00091 0.00191 0.00098 3.12466 D13 0.99748 -0.00044 0.00137 -0.00403 -0.00266 0.99482 D14 2.12559 0.00043 -0.00166 0.00709 0.00543 2.13101 D15 -0.01997 0.00000 -0.00128 0.00302 0.00172 -0.01825 D16 -2.14617 -0.00042 0.00100 -0.00293 -0.00192 -2.14809 D17 0.96069 -0.00027 0.00087 -0.00556 -0.00468 0.95600 D18 -1.16320 -0.00020 -0.00088 -0.00395 -0.00481 -1.16802 D19 3.08769 -0.00032 -0.00107 -0.00669 -0.00773 3.07995 D20 3.11991 0.00004 0.00188 -0.00093 0.00092 3.12083 D21 0.99602 0.00010 0.00013 0.00067 0.00079 0.99681 D22 -1.03628 -0.00001 -0.00006 -0.00207 -0.00213 -1.03841 D23 -1.08016 0.00006 -0.00104 0.00018 -0.00089 -1.08105 D24 3.07913 0.00012 -0.00279 0.00179 -0.00102 3.07811 D25 1.04684 0.00000 -0.00298 -0.00095 -0.00394 1.04289 D26 -0.94763 0.00020 -0.00157 0.00416 0.00260 -0.94502 D27 -3.10955 0.00044 0.01068 0.00467 0.01523 -3.09432 D28 1.09812 -0.00033 0.00229 -0.00126 0.00104 1.09917 D29 1.08240 0.00008 0.00186 -0.00061 0.00128 1.08368 D30 -1.07953 0.00031 0.01411 -0.00010 0.01391 -1.06562 D31 3.12815 -0.00046 0.00571 -0.00603 -0.00028 3.12786 D32 -3.10193 0.00000 -0.00087 -0.00090 -0.00174 -3.10368 D33 1.01932 0.00024 0.01138 -0.00039 0.01088 1.03021 D34 -1.05619 -0.00053 0.00299 -0.00632 -0.00330 -1.05949 D35 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10612 0.00021 -0.00057 0.00317 0.00262 -2.10350 D37 2.11434 -0.00015 -0.00326 -0.00146 -0.00471 2.10962 D38 2.10611 -0.00021 0.00057 -0.00317 -0.00261 2.10349 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D40 -2.06273 -0.00036 -0.00269 -0.00463 -0.00733 -2.07006 D41 -2.11435 0.00015 0.00326 0.00146 0.00472 -2.10963 D42 2.06272 0.00036 0.00269 0.00463 0.00733 2.07005 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D44 -0.96068 0.00027 -0.00087 0.00556 0.00468 -0.95600 D45 -3.11990 -0.00004 -0.00188 0.00093 -0.00092 -3.12083 D46 1.08017 -0.00006 0.00104 -0.00019 0.00089 1.08106 D47 1.16321 0.00020 0.00088 0.00395 0.00481 1.16802 D48 -0.99601 -0.00010 -0.00013 -0.00068 -0.00079 -0.99681 D49 -3.07913 -0.00012 0.00279 -0.00179 0.00102 -3.07811 D50 -3.08768 0.00032 0.00107 0.00669 0.00773 -3.07995 D51 1.03628 0.00001 0.00006 0.00206 0.00213 1.03841 D52 -1.04683 0.00000 0.00298 0.00095 0.00394 -1.04289 D53 0.94764 -0.00020 0.00157 -0.00417 -0.00261 0.94503 D54 3.10956 -0.00044 -0.01068 -0.00467 -0.01524 3.09433 D55 -1.09811 0.00033 -0.00229 0.00125 -0.00105 -1.09916 D56 -1.08239 -0.00008 -0.00186 0.00061 -0.00128 -1.08367 D57 1.07954 -0.00031 -0.01411 0.00010 -0.01391 1.06563 D58 -3.12814 0.00046 -0.00571 0.00602 0.00028 -3.12786 D59 3.10195 0.00000 0.00087 0.00090 0.00174 3.10368 D60 -1.01931 -0.00024 -0.01139 0.00039 -0.01089 -1.03020 D61 1.05620 0.00053 -0.00299 0.00631 0.00330 1.05950 D62 -1.69150 -0.00108 -0.00817 -0.01029 -0.01852 -1.71002 D63 2.44855 0.00119 0.00395 0.00719 0.01126 2.45981 D64 0.40920 -0.00005 -0.00292 -0.00331 -0.00621 0.40299 D65 1.69150 0.00108 0.00817 0.01029 0.01852 1.71002 D66 -2.44856 -0.00119 -0.00395 -0.00719 -0.01125 -2.45981 D67 -0.40921 0.00005 0.00292 0.00331 0.00622 -0.40299 D68 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.13304 -0.00034 -0.01350 0.00084 -0.01259 2.12045 D70 -2.13886 0.00012 -0.00728 0.00739 0.00013 -2.13873 D71 -2.13306 0.00034 0.01350 -0.00083 0.01260 -2.12046 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D73 2.01127 0.00045 0.00621 0.00656 0.01273 2.02400 D74 2.13885 -0.00012 0.00728 -0.00739 -0.00013 2.13872 D75 -2.01129 -0.00045 -0.00621 -0.00656 -0.01272 -2.02401 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D77 1.84438 0.00018 0.00532 -0.00005 0.00529 1.84967 D78 -0.24533 0.00013 0.00245 0.00205 0.00445 -0.24088 D79 -2.32995 0.00029 0.00493 0.00188 0.00695 -2.32299 D80 -1.84437 -0.00018 -0.00532 0.00004 -0.00529 -1.84966 D81 0.24534 -0.00013 -0.00245 -0.00205 -0.00445 0.24089 D82 2.32996 -0.00029 -0.00493 -0.00188 -0.00696 2.32300 Item Value Threshold Converged? Maximum Force 0.005053 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.029423 0.001800 NO RMS Displacement 0.007224 0.001200 NO Predicted change in Energy=-3.570520D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.129776 0.617753 0.016949 2 6 0 0.129780 -0.720447 0.016959 3 6 0 0.022594 -1.345660 -1.355953 4 6 0 -1.285173 -0.829741 -2.024662 5 6 0 -1.285176 0.727008 -2.024677 6 6 0 0.022588 1.242945 -1.355972 7 1 0 0.198537 1.229102 0.913379 8 1 0 0.198545 -1.331782 0.913398 9 1 0 0.042391 -2.438084 -1.322039 10 1 0 0.042377 2.335370 -1.322075 11 1 0 -2.146699 1.120299 -1.478027 12 1 0 -1.352948 1.118066 -3.047617 13 1 0 -2.146693 -1.223024 -1.478000 14 1 0 -1.352949 -1.220818 -3.047595 15 6 0 3.086098 -0.051354 -1.189002 16 6 0 1.185313 0.724372 -2.235560 17 6 0 1.185315 -0.827094 -2.235551 18 1 0 2.964869 -0.051351 -0.097463 19 1 0 1.085945 1.135961 -3.246459 20 1 0 1.085943 -1.238696 -3.246444 21 1 0 4.149639 -0.051352 -1.451160 22 8 0 2.478406 1.092638 -1.755868 23 8 0 2.478412 -1.195351 -1.755863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338201 0.000000 3 C 2.398195 1.512371 0.000000 4 C 2.874977 2.486414 1.556792 0.000000 5 C 2.486415 2.874979 2.540356 1.556748 0.000000 6 C 1.512371 2.398195 2.588605 2.540356 1.556792 7 H 1.087227 2.146867 3.436601 3.882308 3.329516 8 H 2.146868 1.087227 2.276204 3.329514 3.882310 9 H 3.337464 2.179640 1.093130 2.200653 3.503419 10 H 2.179640 3.337464 3.681239 3.503419 2.200653 11 H 2.769448 3.287200 3.286592 2.200839 1.093493 12 H 3.440980 3.869139 3.289953 2.201132 1.097236 13 H 3.287194 2.769443 2.176176 1.093493 2.200838 14 H 3.869140 3.440980 2.183886 1.097236 2.201132 15 C 3.262187 3.262184 3.329889 4.517990 4.517990 16 C 2.489844 2.876716 2.531927 2.926268 2.479474 17 C 2.876717 2.489845 1.547425 2.479474 2.926265 18 H 2.915226 2.915221 3.451958 4.731051 4.731055 19 H 3.439859 3.874326 3.295933 3.313454 2.698557 20 H 3.874325 3.439859 2.171661 2.698553 3.313444 21 H 4.331552 4.331550 4.326291 5.520143 5.520143 22 O 2.980681 3.456333 3.483711 4.234657 3.790844 23 O 3.456342 2.980689 2.492702 3.790844 4.234657 6 7 8 9 10 6 C 0.000000 7 H 2.276204 0.000000 8 H 3.436601 2.560885 0.000000 9 H 3.681239 4.297643 2.499093 0.000000 10 H 1.093130 2.499093 4.297643 4.773454 0.000000 11 H 2.176176 3.351238 4.151119 4.180734 2.508540 12 H 2.183885 4.255458 4.909025 4.191753 2.531058 13 H 3.286589 4.151111 3.351232 2.508542 4.180730 14 H 3.289957 4.909026 4.255457 2.531058 4.191757 15 C 3.329893 3.794415 3.794411 3.870186 3.870193 16 C 1.547425 3.338308 3.888113 3.484526 2.176252 17 C 2.531927 3.888115 3.338309 2.176252 3.484526 18 H 3.451966 3.211535 3.211526 3.966984 3.966998 19 H 2.171662 4.254459 4.917484 4.191205 2.496171 20 H 3.295929 4.917484 4.254460 2.496171 4.191202 21 H 4.326294 4.779311 4.779308 4.752121 4.752126 22 O 2.492700 3.513020 4.266212 4.311425 2.768898 23 O 3.483715 4.266223 3.513028 2.768897 4.311430 11 12 13 14 15 11 H 0.000000 12 H 1.758880 0.000000 13 H 2.343322 2.928212 0.000000 14 H 2.928209 2.338884 1.758880 0.000000 15 C 5.370147 4.952487 5.370143 4.952490 0.000000 16 C 3.439901 2.693919 3.933002 3.299385 2.304348 17 C 3.933001 3.299375 3.439901 2.693923 2.304347 18 H 5.422808 5.358590 5.422800 5.358590 1.098250 19 H 3.684778 2.447051 4.375180 3.397376 3.105392 20 H 4.375172 3.397359 3.684776 2.447051 3.105394 21 H 6.404480 5.847622 6.404477 5.847626 1.095375 22 O 4.633526 4.043332 5.179869 4.658318 1.413982 23 O 5.179873 4.658309 4.633527 4.043334 1.413982 16 17 18 19 20 16 C 0.000000 17 C 1.551466 0.000000 18 H 2.887910 2.887908 0.000000 19 H 1.095991 2.210293 3.854379 0.000000 20 H 2.210293 1.095991 3.854379 2.374657 0.000000 21 H 3.162951 3.162951 1.798937 3.744200 3.744204 22 O 1.427521 2.363800 2.072598 2.040266 3.097723 23 O 2.363800 1.427520 2.072599 3.097718 2.040265 21 22 23 21 H 0.000000 22 O 2.048067 0.000000 23 O 2.048066 2.287989 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 -0.629810 0.669107 1.480692 2 6 0 -0.629808 -0.669094 1.480697 3 6 0 -0.728907 -1.294302 0.107176 4 6 0 -2.032713 -0.778379 -0.569222 5 6 0 -2.032714 0.778370 -0.569231 6 6 0 -0.728911 1.294303 0.107165 7 1 0 -0.566329 1.280452 2.377513 8 1 0 -0.566325 -1.280432 2.377524 9 1 0 -0.709312 -2.386726 0.141202 10 1 0 -0.709320 2.386728 0.141182 11 1 0 -2.897441 1.171660 -0.027663 12 1 0 -2.094460 1.169431 -1.592551 13 1 0 -2.897438 -1.171662 -0.027645 14 1 0 -2.094464 -1.169453 -1.592537 15 6 0 2.333562 0.000000 0.292170 16 6 0 0.438974 0.775731 -0.765561 17 6 0 0.438974 -0.775734 -0.765558 18 1 0 2.205907 -0.000001 1.382976 19 1 0 0.345562 1.187325 -1.777027 20 1 0 0.345557 -1.187333 -1.777020 21 1 0 3.398628 0.000001 0.036280 22 8 0 1.729221 1.143994 -0.278261 23 8 0 1.729223 -1.143995 -0.278264 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0388051 1.1641905 1.0614416 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 675.1306375936 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000120 0.000000 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=164757868. 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) = -500.585670321 A.U. after 10 cycles NFock= 10 Conv=0.47D-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 -0.000155747 0.001027107 -0.000225975 2 6 -0.000155670 -0.001027124 -0.000225945 3 6 -0.000287220 0.000620317 0.000757246 4 6 0.000021991 0.000314461 -0.000027654 5 6 0.000022011 -0.000314429 -0.000027663 6 6 -0.000287293 -0.000620307 0.000757222 7 1 0.000026805 -0.000409391 -0.000181635 8 1 0.000026807 0.000409400 -0.000181641 9 1 0.000008165 -0.000483676 0.000035340 10 1 0.000008213 0.000483672 0.000035335 11 1 -0.000459361 -0.000082670 0.000175095 12 1 -0.000016610 -0.000056678 -0.000164837 13 1 -0.000459387 0.000082654 0.000175069 14 1 -0.000016574 0.000056655 -0.000164861 15 6 0.000249530 -0.000000047 -0.000768821 16 6 0.001293736 0.001195345 0.000412760 17 6 0.001293622 -0.001195330 0.000412617 18 1 0.000109830 -0.000000019 0.000758255 19 1 0.000101250 0.000151649 -0.000569516 20 1 0.000101284 -0.000151617 -0.000569534 21 1 0.000703656 0.000000033 -0.000119482 22 8 -0.001064524 -0.000984811 -0.000145785 23 8 -0.001064517 0.000984805 -0.000145588 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293736 RMS 0.000527954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839053 RMS 0.000254873 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= -3.77D-04 DEPred=-3.57D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 8.4853D-01 2.5799D-01 Trust test= 1.06D+00 RLast= 8.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01163 0.01269 0.01620 Eigenvalues --- 0.01843 0.01963 0.02915 0.03161 0.03711 Eigenvalues --- 0.04252 0.04478 0.04623 0.04842 0.04889 Eigenvalues --- 0.04941 0.05010 0.05487 0.06542 0.06947 Eigenvalues --- 0.07468 0.07569 0.07740 0.07809 0.08304 Eigenvalues --- 0.08388 0.08822 0.09077 0.09865 0.10130 Eigenvalues --- 0.11743 0.12149 0.12375 0.14943 0.16000 Eigenvalues --- 0.16847 0.18518 0.20503 0.23418 0.24223 Eigenvalues --- 0.25540 0.25597 0.27291 0.27650 0.28065 Eigenvalues --- 0.30086 0.32573 0.32906 0.33027 0.33097 Eigenvalues --- 0.33184 0.33194 0.33358 0.33381 0.33845 Eigenvalues --- 0.34074 0.35488 0.35886 0.36216 0.36471 Eigenvalues --- 0.37850 0.39045 0.51521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.21623464D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07294 -0.07294 Iteration 1 RMS(Cart)= 0.00577227 RMS(Int)= 0.00002424 Iteration 2 RMS(Cart)= 0.00002874 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52883 0.00035 0.00032 0.00050 0.00082 2.52965 R2 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R3 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R4 2.85797 -0.00049 -0.00015 -0.00169 -0.00184 2.85613 R5 2.05456 -0.00038 0.00010 -0.00093 -0.00084 2.05373 R6 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R7 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R8 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R9 2.94183 -0.00027 0.00037 -0.00131 -0.00094 2.94088 R10 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R11 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R12 2.94191 0.00045 -0.00002 0.00166 0.00164 2.94355 R13 2.06640 0.00042 -0.00022 0.00115 0.00093 2.06733 R14 2.07347 0.00014 -0.00008 0.00033 0.00025 2.07372 R15 2.06572 0.00048 -0.00002 0.00126 0.00123 2.06695 R16 2.92421 0.00084 -0.00007 0.00327 0.00320 2.92741 R17 2.07539 0.00074 0.00053 0.00218 0.00271 2.07810 R18 2.06996 0.00071 0.00036 0.00207 0.00243 2.07239 R19 2.67204 -0.00005 -0.00110 -0.00044 -0.00154 2.67050 R20 2.67204 -0.00005 -0.00110 -0.00044 -0.00154 2.67050 R21 2.93185 0.00063 0.00018 0.00271 0.00289 2.93474 R22 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R23 2.69762 -0.00072 -0.00115 -0.00205 -0.00320 2.69442 R24 2.07112 0.00057 0.00008 0.00160 0.00167 2.07280 R25 2.69762 -0.00072 -0.00115 -0.00205 -0.00320 2.69442 A1 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A2 2.16795 -0.00028 -0.00094 -0.00191 -0.00284 2.16511 A3 2.11826 0.00021 0.00080 0.00181 0.00262 2.12087 A4 1.99697 0.00007 0.00013 0.00010 0.00023 1.99720 A5 2.16795 -0.00028 -0.00094 -0.00191 -0.00284 2.16511 A6 2.11826 0.00021 0.00080 0.00181 0.00262 2.12087 A7 1.88859 -0.00017 0.00018 -0.00058 -0.00040 1.88818 A8 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A9 1.90099 0.00010 -0.00010 0.00042 0.00033 1.90132 A10 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A11 1.85040 0.00011 -0.00049 0.00115 0.00065 1.85106 A12 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A13 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A14 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A15 1.91158 0.00001 -0.00028 0.00044 0.00016 1.91174 A16 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A17 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A18 1.86420 0.00004 0.00043 0.00050 0.00092 1.86512 A19 1.90859 0.00005 0.00009 -0.00003 0.00006 1.90865 A20 1.93870 -0.00022 0.00009 -0.00195 -0.00187 1.93683 A21 1.93522 -0.00003 -0.00008 -0.00095 -0.00103 1.93419 A22 1.90488 0.00016 -0.00025 0.00208 0.00183 1.90671 A23 1.91158 0.00001 -0.00028 0.00044 0.00016 1.91174 A24 1.86420 0.00004 0.00043 0.00050 0.00092 1.86512 A25 1.88859 -0.00017 0.00018 -0.00058 -0.00040 1.88819 A26 1.96458 0.00001 0.00023 -0.00036 -0.00013 1.96445 A27 1.90098 0.00010 -0.00010 0.00043 0.00033 1.90132 A28 1.93877 0.00006 -0.00001 -0.00020 -0.00021 1.93856 A29 1.85040 0.00011 -0.00049 0.00115 0.00065 1.85106 A30 1.91657 -0.00010 0.00014 -0.00033 -0.00019 1.91638 A31 1.92308 -0.00013 -0.00229 -0.00165 -0.00394 1.91914 A32 1.92944 0.00011 0.00039 0.00008 0.00047 1.92992 A33 1.92945 0.00011 0.00039 0.00008 0.00047 1.92992 A34 1.89793 0.00027 0.00065 0.00134 0.00199 1.89992 A35 1.89793 0.00027 0.00065 0.00134 0.00199 1.89992 A36 1.88510 -0.00062 0.00030 -0.00113 -0.00085 1.88424 A37 1.91253 -0.00016 0.00013 -0.00096 -0.00083 1.91170 A38 1.90743 0.00001 -0.00051 0.00030 -0.00022 1.90721 A39 1.98578 0.00044 0.00001 0.00321 0.00323 1.98901 A40 1.95578 0.00007 -0.00054 -0.00084 -0.00137 1.95441 A41 1.83172 -0.00026 -0.00017 -0.00079 -0.00098 1.83074 A42 1.87045 -0.00010 0.00109 -0.00094 0.00015 1.87060 A43 1.91253 -0.00016 0.00013 -0.00096 -0.00083 1.91170 A44 1.90743 0.00001 -0.00051 0.00030 -0.00022 1.90721 A45 1.98578 0.00044 0.00002 0.00321 0.00323 1.98901 A46 1.95578 0.00007 -0.00054 -0.00084 -0.00137 1.95441 A47 1.83172 -0.00026 -0.00017 -0.00079 -0.00098 1.83074 A48 1.87045 -0.00010 0.00109 -0.00094 0.00015 1.87060 A49 1.89157 0.00062 0.00014 0.00440 0.00451 1.89608 A50 1.89157 0.00062 0.00014 0.00440 0.00451 1.89608 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14024 0.00001 -0.00006 -0.00138 -0.00144 3.14151 D3 3.14024 -0.00001 0.00006 0.00138 0.00144 -3.14151 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00926 0.00001 -0.00034 0.00041 0.00007 1.00933 D6 -3.12466 -0.00003 -0.00007 -0.00050 -0.00057 -3.12523 D7 -0.99482 -0.00008 0.00019 -0.00086 -0.00066 -0.99548 D8 -2.13102 0.00002 -0.00040 -0.00093 -0.00133 -2.13234 D9 0.01825 -0.00002 -0.00013 -0.00183 -0.00196 0.01629 D10 2.14809 -0.00007 0.00014 -0.00220 -0.00206 2.14603 D11 -1.00926 -0.00001 0.00034 -0.00041 -0.00007 -1.00933 D12 3.12466 0.00003 0.00007 0.00050 0.00057 3.12523 D13 0.99482 0.00008 -0.00019 0.00086 0.00066 0.99548 D14 2.13101 -0.00002 0.00040 0.00093 0.00133 2.13234 D15 -0.01825 0.00002 0.00013 0.00184 0.00196 -0.01629 D16 -2.14809 0.00007 -0.00014 0.00220 0.00206 -2.14603 D17 0.95600 -0.00001 -0.00034 0.00028 -0.00006 0.95595 D18 -1.16802 0.00012 -0.00035 0.00141 0.00106 -1.16696 D19 3.07995 -0.00001 -0.00056 -0.00063 -0.00119 3.07876 D20 3.12083 -0.00008 0.00007 -0.00070 -0.00063 3.12020 D21 0.99681 0.00006 0.00006 0.00042 0.00048 0.99729 D22 -1.03841 -0.00008 -0.00016 -0.00161 -0.00176 -1.04017 D23 -1.08105 -0.00010 -0.00007 -0.00052 -0.00058 -1.08164 D24 3.07811 0.00004 -0.00007 0.00061 0.00053 3.07864 D25 1.04289 -0.00010 -0.00029 -0.00142 -0.00171 1.04118 D26 -0.94502 0.00005 0.00019 -0.00024 -0.00005 -0.94507 D27 -3.09432 0.00007 0.00111 0.00123 0.00234 -3.09198 D28 1.09917 -0.00010 0.00008 0.00012 0.00018 1.09935 D29 1.08368 -0.00004 0.00009 -0.00011 -0.00001 1.08367 D30 -1.06562 -0.00003 0.00101 0.00136 0.00238 -1.06325 D31 3.12786 -0.00020 -0.00002 0.00025 0.00022 3.12808 D32 -3.10368 0.00004 -0.00013 0.00014 0.00002 -3.10366 D33 1.03021 0.00005 0.00079 0.00161 0.00240 1.03261 D34 -1.05949 -0.00012 -0.00024 0.00050 0.00025 -1.05924 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10350 -0.00009 0.00019 -0.00132 -0.00113 -2.10464 D37 2.10962 0.00002 -0.00034 -0.00007 -0.00042 2.10921 D38 2.10349 0.00009 -0.00019 0.00133 0.00114 2.10463 D39 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.07006 0.00011 -0.00053 0.00125 0.00072 -2.06934 D41 -2.10963 -0.00002 0.00034 0.00008 0.00042 -2.10921 D42 2.07005 -0.00011 0.00053 -0.00125 -0.00071 2.06934 D43 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95600 0.00001 0.00034 -0.00029 0.00006 -0.95594 D45 -3.12083 0.00008 -0.00007 0.00070 0.00063 -3.12020 D46 1.08106 0.00010 0.00006 0.00051 0.00058 1.08164 D47 1.16802 -0.00012 0.00035 -0.00141 -0.00106 1.16696 D48 -0.99681 -0.00006 -0.00006 -0.00043 -0.00048 -0.99729 D49 -3.07811 -0.00004 0.00007 -0.00061 -0.00053 -3.07864 D50 -3.07995 0.00001 0.00056 0.00062 0.00119 -3.07876 D51 1.03841 0.00008 0.00016 0.00160 0.00176 1.04017 D52 -1.04289 0.00010 0.00029 0.00142 0.00171 -1.04118 D53 0.94503 -0.00005 -0.00019 0.00024 0.00004 0.94507 D54 3.09433 -0.00007 -0.00111 -0.00123 -0.00234 3.09198 D55 -1.09916 0.00010 -0.00008 -0.00012 -0.00019 -1.09935 D56 -1.08367 0.00004 -0.00009 0.00011 0.00001 -1.08366 D57 1.06563 0.00003 -0.00101 -0.00136 -0.00238 1.06325 D58 -3.12786 0.00020 0.00002 -0.00025 -0.00022 -3.12808 D59 3.10368 -0.00004 0.00013 -0.00014 -0.00002 3.10366 D60 -1.03020 -0.00005 -0.00079 -0.00161 -0.00241 -1.03261 D61 1.05950 0.00012 0.00024 -0.00050 -0.00025 1.05925 D62 -1.71002 -0.00009 -0.00135 -0.01251 -0.01386 -1.72388 D63 2.45981 -0.00016 0.00082 -0.01138 -0.01056 2.44925 D64 0.40299 -0.00028 -0.00045 -0.01309 -0.01354 0.38945 D65 1.71002 0.00009 0.00135 0.01251 0.01386 1.72387 D66 -2.45981 0.00016 -0.00082 0.01138 0.01056 -2.44926 D67 -0.40299 0.00028 0.00045 0.01309 0.01354 -0.38945 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12045 -0.00005 -0.00092 -0.00084 -0.00176 2.11870 D70 -2.13873 -0.00028 0.00001 -0.00283 -0.00282 -2.14155 D71 -2.12046 0.00005 0.00092 0.00084 0.00176 -2.11870 D72 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02400 -0.00023 0.00093 -0.00199 -0.00106 2.02294 D74 2.13872 0.00028 -0.00001 0.00283 0.00282 2.14154 D75 -2.02401 0.00023 -0.00093 0.00199 0.00107 -2.02295 D76 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.84967 -0.00005 0.00039 0.00749 0.00788 1.85755 D78 -0.24088 0.00007 0.00032 0.00740 0.00774 -0.23315 D79 -2.32299 0.00017 0.00051 0.00922 0.00974 -2.31326 D80 -1.84966 0.00005 -0.00039 -0.00749 -0.00789 -1.85755 D81 0.24089 -0.00007 -0.00032 -0.00740 -0.00774 0.23315 D82 2.32300 -0.00017 -0.00051 -0.00922 -0.00974 2.31327 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.045518 0.001800 NO RMS Displacement 0.005772 0.001200 NO Predicted change in Energy=-3.094194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123551 0.617969 0.018316 2 6 0 0.123554 -0.720663 0.018326 3 6 0 0.020129 -1.345788 -1.353841 4 6 0 -1.286755 -0.829490 -2.026000 5 6 0 -1.286758 0.726758 -2.026013 6 6 0 0.020123 1.243073 -1.353860 7 1 0 0.191299 1.226510 0.916197 8 1 0 0.191306 -1.329190 0.916216 9 1 0 0.039304 -2.438861 -1.319419 10 1 0 0.039293 2.336146 -1.319455 11 1 0 -2.151197 1.118316 -1.481742 12 1 0 -1.351719 1.116810 -3.049660 13 1 0 -2.151191 -1.221042 -1.481720 14 1 0 -1.351718 -1.219560 -3.049640 15 6 0 3.094411 -0.051353 -1.194121 16 6 0 1.186854 0.725136 -2.231502 17 6 0 1.186856 -0.827860 -2.231492 18 1 0 2.988957 -0.051348 -0.099504 19 1 0 1.088322 1.135660 -3.243875 20 1 0 1.088322 -1.238397 -3.243859 21 1 0 4.156350 -0.051352 -1.467886 22 8 0 2.478797 1.091622 -1.752390 23 8 0 2.478803 -1.194336 -1.752380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338632 0.000000 3 C 2.397885 1.511397 0.000000 4 C 2.874601 2.485978 1.557661 0.000000 5 C 2.485978 2.874602 2.540713 1.556249 0.000000 6 C 1.511397 2.397885 2.588861 2.540713 1.557661 7 H 1.086785 2.145284 3.434980 3.881791 3.330316 8 H 2.145284 1.086785 2.276562 3.330315 3.881792 9 H 3.337790 2.179189 1.093782 2.201764 3.504121 10 H 2.179189 3.337790 3.682144 3.504121 2.201764 11 H 2.770379 3.287331 3.286766 2.199415 1.093984 12 H 3.440602 3.868498 3.289705 2.200042 1.097366 13 H 3.287327 2.770376 2.178657 1.093984 2.199415 14 H 3.868499 3.440602 2.184865 1.097366 2.200042 15 C 3.277805 3.277803 3.339503 4.526824 4.526825 16 C 2.490739 2.877963 2.533824 2.928795 2.482133 17 C 2.877964 2.490740 1.549120 2.482133 2.928793 18 H 2.944897 2.944893 3.473164 4.753799 4.753801 19 H 3.441029 3.875393 3.297097 3.314518 2.700258 20 H 3.875392 3.441029 2.173646 2.700255 3.314512 21 H 4.349742 4.349741 4.335539 5.526698 5.526698 22 O 2.984449 3.459333 3.484948 4.236145 3.793073 23 O 3.459339 2.984454 2.495365 3.793074 4.236145 6 7 8 9 10 6 C 0.000000 7 H 2.276562 0.000000 8 H 3.434980 2.555700 0.000000 9 H 3.682144 4.296047 2.500507 0.000000 10 H 1.093782 2.500507 4.296047 4.775006 0.000000 11 H 2.178657 3.353969 4.150640 4.180688 2.511511 12 H 2.184864 4.256872 4.908362 4.191834 2.532845 13 H 3.286763 4.150635 3.353965 2.511512 4.180686 14 H 3.289707 4.908362 4.256872 2.532845 4.191836 15 C 3.339506 3.809780 3.809778 3.879377 3.879382 16 C 1.549120 3.339238 3.888380 3.487068 2.178090 17 C 2.533824 3.888382 3.339239 2.178090 3.487068 18 H 3.473170 3.239052 3.239046 3.986083 3.986091 19 H 2.173647 4.256653 4.917975 4.192990 2.499004 20 H 3.297095 4.917975 4.256654 2.499004 4.192988 21 H 4.335541 4.799834 4.799832 4.761545 4.761548 22 O 2.495364 3.517413 4.267834 4.313108 2.772626 23 O 3.484951 4.267841 3.517419 2.772625 4.313112 11 12 13 14 15 11 H 0.000000 12 H 1.759981 0.000000 13 H 2.339359 2.926285 0.000000 14 H 2.926283 2.336369 1.759981 0.000000 15 C 5.382123 4.957389 5.382120 4.957390 0.000000 16 C 3.443735 2.695764 3.936029 3.300839 2.306050 17 C 3.936029 3.300834 3.443735 2.695766 2.306050 18 H 5.449759 5.376754 5.449754 5.376753 1.099684 19 H 3.687803 2.447831 4.376491 3.396849 3.104011 20 H 4.376487 3.396839 3.687801 2.447830 3.104012 21 H 6.415097 5.848542 6.415095 5.848545 1.096660 22 O 4.637974 4.044305 5.182516 4.658033 1.413165 23 O 5.182519 4.658028 4.637975 4.044306 1.413165 16 17 18 19 20 16 C 0.000000 17 C 1.552996 0.000000 18 H 2.897571 2.897569 0.000000 19 H 1.096876 2.211343 3.861148 0.000000 20 H 2.211343 1.096876 3.861148 2.374057 0.000000 21 H 3.162903 3.162903 1.798687 3.738440 3.738443 22 O 1.425826 2.362851 2.073325 2.039581 3.096271 23 O 2.362850 1.425826 2.073325 3.096267 2.039580 21 22 23 21 H 0.000000 22 O 2.049760 0.000000 23 O 2.049760 2.285958 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 -0.636772 0.669320 1.480461 2 6 0 -0.636770 -0.669312 1.480465 3 6 0 -0.730977 -1.294430 0.107631 4 6 0 -2.033317 -0.778127 -0.573288 5 6 0 -2.033317 0.778121 -0.573294 6 6 0 -0.730979 1.294431 0.107624 7 1 0 -0.575054 1.277857 2.378779 8 1 0 -0.575051 -1.277843 2.378787 9 1 0 -0.712035 -2.387503 0.142176 10 1 0 -0.712040 2.387504 0.142162 11 1 0 -2.901391 1.169678 -0.034840 12 1 0 -2.091401 1.168177 -1.597353 13 1 0 -2.901389 -1.169680 -0.034828 14 1 0 -2.091403 -1.168192 -1.597343 15 6 0 2.342164 0.000000 0.288003 16 6 0 0.441619 0.776497 -0.762164 17 6 0 0.441620 -0.776499 -0.762161 18 1 0 2.229360 0.000000 1.381887 19 1 0 0.349890 1.187025 -1.775174 20 1 0 0.349887 -1.187032 -1.775169 21 1 0 3.405919 0.000001 0.021378 22 8 0 1.730316 1.142979 -0.274383 23 8 0 1.730319 -1.142979 -0.274384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0401077 1.1612066 1.0588884 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.8120554845 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= 9.02D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000679 0.000000 Ang= -0.08 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=164757868. 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) = -500.585700963 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000130462 0.000141238 -0.000073544 2 6 0.000130459 -0.000141257 -0.000073566 3 6 -0.000093306 -0.000003062 0.000341468 4 6 0.000250151 0.000136490 -0.000057753 5 6 0.000250163 -0.000136483 -0.000057794 6 6 -0.000093326 0.000003054 0.000341453 7 1 -0.000002952 -0.000024540 -0.000076401 8 1 -0.000002941 0.000024541 -0.000076404 9 1 -0.000004878 -0.000090306 -0.000029269 10 1 -0.000004867 0.000090306 -0.000029285 11 1 -0.000018696 0.000070425 0.000044329 12 1 -0.000038221 0.000046805 -0.000024230 13 1 -0.000018716 -0.000070423 0.000044303 14 1 -0.000038199 -0.000046817 -0.000024233 15 6 0.000247719 -0.000000013 0.000265662 16 6 0.000248772 0.000267747 -0.000243285 17 6 0.000248725 -0.000267722 -0.000243359 18 1 -0.000110399 -0.000000013 0.000057062 19 1 0.000014149 0.000033962 -0.000067101 20 1 0.000014166 -0.000033930 -0.000067112 21 1 -0.000060553 0.000000023 -0.000269688 22 8 -0.000523850 0.000193719 0.000159310 23 8 -0.000523864 -0.000193740 0.000159437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523864 RMS 0.000163929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384974 RMS 0.000088066 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= -3.06D-05 DEPred=-3.09D-05 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 8.4853D-01 1.2550D-01 Trust test= 9.90D-01 RLast= 4.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.01048 0.01164 0.01620 Eigenvalues --- 0.01839 0.01966 0.03038 0.03160 0.03711 Eigenvalues --- 0.04257 0.04479 0.04607 0.04833 0.04886 Eigenvalues --- 0.04944 0.05005 0.05550 0.06534 0.06856 Eigenvalues --- 0.07468 0.07565 0.07737 0.07813 0.08226 Eigenvalues --- 0.08376 0.08839 0.09666 0.10131 0.10208 Eigenvalues --- 0.11744 0.12147 0.12400 0.15073 0.16000 Eigenvalues --- 0.16865 0.18519 0.21741 0.23583 0.24232 Eigenvalues --- 0.25351 0.25540 0.27287 0.28067 0.28759 Eigenvalues --- 0.29826 0.32497 0.32906 0.33027 0.33094 Eigenvalues --- 0.33193 0.33194 0.33349 0.33381 0.33762 Eigenvalues --- 0.33929 0.34902 0.35906 0.36216 0.36246 Eigenvalues --- 0.37219 0.39072 0.51353 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.99054302D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98489 0.03443 -0.01932 Iteration 1 RMS(Cart)= 0.00125930 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52965 0.00013 0.00007 0.00019 0.00026 2.52991 R2 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R3 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R4 2.85613 -0.00012 -0.00001 -0.00064 -0.00065 2.85548 R5 2.05373 -0.00008 0.00004 -0.00030 -0.00026 2.05347 R6 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R7 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R8 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92761 R9 2.94088 0.00007 0.00011 -0.00034 -0.00023 2.94065 R10 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R11 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R12 2.94355 -0.00011 -0.00003 -0.00025 -0.00028 2.94327 R13 2.06733 0.00006 -0.00007 0.00032 0.00024 2.06758 R14 2.07372 0.00004 -0.00003 0.00015 0.00012 2.07384 R15 2.06695 0.00009 -0.00003 0.00035 0.00032 2.06727 R16 2.92741 -0.00010 -0.00007 0.00026 0.00019 2.92761 R17 2.07810 0.00007 0.00010 0.00041 0.00051 2.07861 R18 2.07239 0.00001 0.00006 0.00024 0.00030 2.07269 R19 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R20 2.67050 0.00021 -0.00027 0.00042 0.00015 2.67065 R21 2.93474 0.00025 0.00000 0.00177 0.00178 2.93652 R22 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07315 R23 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 R24 2.07280 0.00007 -0.00001 0.00036 0.00036 2.07315 R25 2.69442 -0.00038 -0.00026 -0.00112 -0.00138 2.69304 A1 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A2 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A3 2.12087 -0.00004 0.00017 0.00003 0.00021 2.12108 A4 1.99720 0.00003 0.00003 0.00019 0.00022 1.99743 A5 2.16511 0.00001 -0.00020 -0.00023 -0.00043 2.16468 A6 2.12087 -0.00004 0.00017 0.00003 0.00021 2.12108 A7 1.88818 0.00005 0.00005 0.00070 0.00076 1.88894 A8 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A9 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A10 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A11 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A12 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A13 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A14 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A15 1.91174 0.00000 -0.00008 0.00023 0.00016 1.91190 A16 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A17 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A18 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A19 1.90865 0.00003 0.00002 0.00021 0.00024 1.90889 A20 1.93683 0.00000 0.00005 -0.00011 -0.00006 1.93678 A21 1.93419 0.00003 -0.00001 0.00021 0.00020 1.93440 A22 1.90671 -0.00006 -0.00009 -0.00030 -0.00039 1.90632 A23 1.91174 0.00000 -0.00008 0.00024 0.00016 1.91190 A24 1.86512 -0.00001 0.00010 -0.00026 -0.00016 1.86496 A25 1.88819 0.00005 0.00005 0.00070 0.00076 1.88894 A26 1.96445 0.00001 0.00006 0.00027 0.00034 1.96479 A27 1.90132 -0.00006 -0.00003 -0.00083 -0.00086 1.90046 A28 1.93856 0.00003 0.00000 -0.00002 -0.00002 1.93854 A29 1.85106 -0.00005 -0.00014 -0.00006 -0.00020 1.85086 A30 1.91638 0.00001 0.00004 -0.00010 -0.00006 1.91632 A31 1.91914 0.00019 -0.00055 0.00142 0.00087 1.92001 A32 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A33 1.92992 -0.00005 0.00010 -0.00013 -0.00004 1.92988 A34 1.89992 -0.00009 0.00014 -0.00087 -0.00072 1.89920 A35 1.89992 -0.00009 0.00014 -0.00086 -0.00072 1.89920 A36 1.88424 0.00009 0.00009 0.00053 0.00062 1.88486 A37 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A38 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A39 1.98901 -0.00024 -0.00004 -0.00204 -0.00208 1.98693 A40 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A41 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A42 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A43 1.91170 0.00000 0.00005 -0.00023 -0.00018 1.91152 A44 1.90721 0.00009 -0.00013 0.00092 0.00079 1.90800 A45 1.98901 -0.00024 -0.00004 -0.00204 -0.00208 1.98693 A46 1.95441 -0.00002 -0.00012 0.00061 0.00049 1.95490 A47 1.83074 0.00008 -0.00003 0.00006 0.00003 1.83077 A48 1.87060 0.00008 0.00029 0.00065 0.00094 1.87154 A49 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 A50 1.89608 -0.00012 -0.00003 0.00093 0.00090 1.89698 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14151 0.00004 0.00001 0.00002 0.00003 3.14154 D3 -3.14151 -0.00004 -0.00001 -0.00002 -0.00003 -3.14154 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00933 -0.00010 -0.00009 -0.00093 -0.00102 1.00831 D6 -3.12523 -0.00002 -0.00001 -0.00027 -0.00028 -3.12550 D7 -0.99548 -0.00003 0.00006 -0.00080 -0.00074 -0.99622 D8 -2.13234 -0.00006 -0.00008 -0.00091 -0.00099 -2.13333 D9 0.01629 0.00002 0.00000 -0.00025 -0.00025 0.01604 D10 2.14603 0.00000 0.00007 -0.00078 -0.00071 2.14532 D11 -1.00933 0.00010 0.00009 0.00093 0.00102 -1.00831 D12 3.12523 0.00002 0.00001 0.00027 0.00028 3.12551 D13 0.99548 0.00003 -0.00006 0.00080 0.00074 0.99622 D14 2.13234 0.00006 0.00008 0.00091 0.00099 2.13333 D15 -0.01629 -0.00002 0.00000 0.00025 0.00025 -0.01604 D16 -2.14603 0.00000 -0.00007 0.00078 0.00071 -2.14532 D17 0.95595 -0.00009 -0.00009 -0.00084 -0.00093 0.95501 D18 -1.16696 -0.00008 -0.00011 -0.00066 -0.00077 -1.16773 D19 3.07876 -0.00003 -0.00013 -0.00030 -0.00043 3.07833 D20 3.12020 -0.00002 0.00003 -0.00003 0.00000 3.12020 D21 0.99729 0.00000 0.00001 0.00016 0.00016 0.99746 D22 -1.04017 0.00004 -0.00001 0.00051 0.00050 -1.03967 D23 -1.08164 -0.00002 -0.00001 -0.00020 -0.00021 -1.08184 D24 3.07864 0.00000 -0.00003 -0.00001 -0.00004 3.07861 D25 1.04118 0.00004 -0.00005 0.00035 0.00030 1.04148 D26 -0.94507 -0.00001 0.00005 -0.00048 -0.00043 -0.94550 D27 -3.09198 -0.00004 0.00026 -0.00169 -0.00144 -3.09341 D28 1.09935 -0.00005 0.00002 -0.00184 -0.00182 1.09753 D29 1.08367 -0.00001 0.00002 -0.00010 -0.00007 1.08359 D30 -1.06325 -0.00004 0.00023 -0.00131 -0.00108 -1.06432 D31 3.12808 -0.00005 -0.00001 -0.00146 -0.00147 3.12662 D32 -3.10366 0.00000 -0.00003 -0.00021 -0.00024 -3.10390 D33 1.03261 -0.00003 0.00017 -0.00142 -0.00125 1.03137 D34 -1.05924 -0.00004 -0.00007 -0.00157 -0.00163 -1.06088 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10464 0.00005 0.00007 0.00031 0.00037 -2.10426 D37 2.10921 0.00004 -0.00008 0.00057 0.00048 2.10969 D38 2.10463 -0.00005 -0.00007 -0.00030 -0.00037 2.10426 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06934 -0.00001 -0.00015 0.00026 0.00011 -2.06923 D41 -2.10921 -0.00004 0.00008 -0.00056 -0.00048 -2.10969 D42 2.06934 0.00001 0.00015 -0.00026 -0.00011 2.06923 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95594 0.00009 0.00009 0.00084 0.00093 -0.95501 D45 -3.12020 0.00002 -0.00003 0.00003 0.00000 -3.12019 D46 1.08164 0.00002 0.00001 0.00020 0.00020 1.08184 D47 1.16696 0.00008 0.00011 0.00066 0.00076 1.16773 D48 -0.99729 0.00000 -0.00001 -0.00016 -0.00017 -0.99746 D49 -3.07864 0.00000 0.00003 0.00001 0.00004 -3.07860 D50 -3.07876 0.00003 0.00013 0.00030 0.00043 -3.07833 D51 1.04017 -0.00004 0.00001 -0.00051 -0.00050 1.03967 D52 -1.04118 -0.00004 0.00005 -0.00035 -0.00030 -1.04147 D53 0.94507 0.00001 -0.00005 0.00048 0.00043 0.94550 D54 3.09198 0.00004 -0.00026 0.00169 0.00143 3.09342 D55 -1.09935 0.00005 -0.00002 0.00184 0.00182 -1.09752 D56 -1.08366 0.00001 -0.00002 0.00010 0.00007 -1.08359 D57 1.06325 0.00004 -0.00023 0.00131 0.00108 1.06433 D58 -3.12808 0.00005 0.00001 0.00146 0.00147 -3.12661 D59 3.10366 0.00000 0.00003 0.00021 0.00024 3.10390 D60 -1.03261 0.00003 -0.00017 0.00142 0.00125 -1.03136 D61 1.05925 0.00004 0.00007 0.00157 0.00163 1.06088 D62 -1.72388 -0.00001 -0.00015 -0.00563 -0.00578 -1.72966 D63 2.44925 -0.00016 0.00038 -0.00675 -0.00637 2.44288 D64 0.38945 -0.00005 0.00008 -0.00554 -0.00545 0.38400 D65 1.72387 0.00001 0.00015 0.00563 0.00578 1.72965 D66 -2.44926 0.00016 -0.00038 0.00675 0.00637 -2.44289 D67 -0.38945 0.00005 -0.00008 0.00554 0.00545 -0.38400 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11870 0.00010 -0.00022 0.00142 0.00120 2.11990 D70 -2.14155 0.00023 0.00005 0.00252 0.00257 -2.13898 D71 -2.11870 -0.00010 0.00022 -0.00141 -0.00120 -2.11990 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02294 0.00013 0.00026 0.00111 0.00137 2.02431 D74 2.14154 -0.00023 -0.00005 -0.00252 -0.00257 2.13897 D75 -2.02295 -0.00013 -0.00026 -0.00110 -0.00137 -2.02431 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85755 -0.00004 -0.00002 0.00190 0.00188 1.85943 D78 -0.23315 0.00004 -0.00003 0.00329 0.00325 -0.22989 D79 -2.31326 -0.00001 -0.00001 0.00224 0.00223 -2.31103 D80 -1.85755 0.00004 0.00002 -0.00190 -0.00188 -1.85943 D81 0.23315 -0.00004 0.00003 -0.00329 -0.00326 0.22990 D82 2.31327 0.00001 0.00001 -0.00224 -0.00223 2.31104 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.005804 0.001800 NO RMS Displacement 0.001260 0.001200 NO Predicted change in Energy=-5.025290D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124473 0.618038 0.017646 2 6 0 0.124476 -0.720732 0.017656 3 6 0 0.019689 -1.346025 -1.353955 4 6 0 -1.286762 -0.829429 -2.026379 5 6 0 -1.286765 0.726697 -2.026391 6 6 0 0.019684 1.243309 -1.353974 7 1 0 0.193123 1.226113 0.915607 8 1 0 0.193129 -1.328794 0.915626 9 1 0 0.038609 -2.439276 -1.319645 10 1 0 0.038599 2.336561 -1.319681 11 1 0 -2.151282 1.118244 -1.481977 12 1 0 -1.351916 1.116981 -3.050007 13 1 0 -2.151277 -1.220969 -1.481957 14 1 0 -1.351913 -1.219730 -3.049988 15 6 0 3.093586 -0.051352 -1.193001 16 6 0 1.186642 0.725606 -2.231632 17 6 0 1.186645 -0.828331 -2.231621 18 1 0 2.991435 -0.051347 -0.097800 19 1 0 1.089412 1.136700 -3.244104 20 1 0 1.089414 -1.239438 -3.244088 21 1 0 4.154602 -0.051352 -1.470957 22 8 0 2.476642 1.091944 -1.749346 23 8 0 2.476647 -1.194658 -1.749334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338770 0.000000 3 C 2.397876 1.511055 0.000000 4 C 2.874853 2.486260 1.557511 0.000000 5 C 2.486260 2.874854 2.540703 1.556127 0.000000 6 C 1.511055 2.397876 2.589333 2.540703 1.557511 7 H 1.086647 2.145049 3.434658 3.882086 3.330891 8 H 2.145049 1.086647 2.276263 3.330891 3.882087 9 H 3.338097 2.179252 1.093954 2.201747 3.504212 10 H 2.179252 3.338097 3.682794 3.504211 2.201747 11 H 2.770945 3.287827 3.286659 2.199363 1.094114 12 H 3.440808 3.868783 3.290029 2.200130 1.097431 13 H 3.287825 2.770944 2.178329 1.094114 2.199363 14 H 3.868783 3.440808 2.184896 1.097431 2.200130 15 C 3.275573 3.275572 3.339300 4.526298 4.526299 16 C 2.489783 2.877392 2.534512 2.928821 2.481908 17 C 2.877393 2.489784 1.549223 2.481908 2.928820 18 H 2.946332 2.946330 3.476404 4.756868 4.756870 19 H 3.440804 3.875595 3.298620 3.315829 2.701323 20 H 3.875595 3.440804 2.174460 2.701321 3.315826 21 H 4.348098 4.348097 4.334440 5.524703 5.524703 22 O 2.979856 3.455542 3.483769 4.234576 3.791226 23 O 3.455546 2.979859 2.493166 3.791226 4.234576 6 7 8 9 10 6 C 0.000000 7 H 2.276263 0.000000 8 H 3.434658 2.554906 0.000000 9 H 3.682794 4.295963 2.500697 0.000000 10 H 1.093954 2.500697 4.295963 4.775837 0.000000 11 H 2.178329 3.355038 4.151236 4.180661 2.511219 12 H 2.184896 4.257364 4.908688 4.192217 2.532772 13 H 3.286657 4.151233 3.355036 2.511219 4.180660 14 H 3.290030 4.908688 4.257363 2.532771 4.192218 15 C 3.339302 3.806682 3.806680 3.879575 3.879578 16 C 1.549222 3.338067 3.887526 3.488005 2.178263 17 C 2.534512 3.887527 3.338068 2.178263 3.488005 18 H 3.476408 3.238741 3.238737 3.989272 3.989277 19 H 2.174460 4.256116 4.917859 4.194679 2.499456 20 H 3.298619 4.917859 4.256117 2.499456 4.194678 21 H 4.334441 4.798011 4.798010 4.760932 4.760934 22 O 2.493165 3.512040 4.263388 4.312559 2.770872 23 O 3.483771 4.263392 3.512044 2.770872 4.312561 11 12 13 14 15 11 H 0.000000 12 H 1.760030 0.000000 13 H 2.339213 2.926393 0.000000 14 H 2.926392 2.336711 1.760030 0.000000 15 C 5.381460 4.957415 5.381458 4.957416 0.000000 16 C 3.443528 2.695772 3.936099 3.301258 2.306264 17 C 3.936099 3.301255 3.443528 2.695773 2.306264 18 H 5.452653 5.380075 5.452650 5.380074 1.099954 19 H 3.688839 2.449111 4.377880 3.398604 3.104063 20 H 4.377877 3.398599 3.688838 2.449110 3.104064 21 H 6.413443 5.846378 6.413442 5.846379 1.096820 22 O 4.635715 4.043538 5.180608 4.657611 1.413247 23 O 5.180610 4.657608 4.635716 4.043538 1.413247 16 17 18 19 20 16 C 0.000000 17 C 1.553937 0.000000 18 H 2.900719 2.900718 0.000000 19 H 1.097065 2.212673 3.863725 0.000000 20 H 2.212673 1.097065 3.863725 2.376138 0.000000 21 H 3.160866 3.160866 1.799588 3.735091 3.735093 22 O 1.425097 2.363078 2.073579 2.039782 3.097418 23 O 2.363078 1.425097 2.073579 3.097416 2.039782 21 22 23 21 H 0.000000 22 O 2.049433 0.000000 23 O 2.049433 2.286602 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 -0.633720 0.669388 1.480114 2 6 0 -0.633719 -0.669382 1.480116 3 6 0 -0.730901 -1.294667 0.107942 4 6 0 -2.033604 -0.778065 -0.571712 5 6 0 -2.033604 0.778061 -0.571716 6 6 0 -0.730903 1.294667 0.107937 7 1 0 -0.570049 1.277458 2.378445 8 1 0 -0.570047 -1.277448 2.378450 9 1 0 -0.712173 -2.387918 0.142350 10 1 0 -0.712176 2.387919 0.142341 11 1 0 -2.901126 1.169606 -0.032101 12 1 0 -2.093078 1.168351 -1.595674 13 1 0 -2.901124 -1.169607 -0.032094 14 1 0 -2.093079 -1.168360 -1.595668 15 6 0 2.342058 0.000000 0.285944 16 6 0 0.440903 0.776968 -0.763239 17 6 0 0.440903 -0.776969 -0.763238 18 1 0 2.233836 0.000000 1.380561 19 1 0 0.349289 1.188067 -1.776233 20 1 0 0.349287 -1.188071 -1.776230 21 1 0 3.404599 0.000001 0.013874 22 8 0 1.728209 1.143301 -0.273807 23 8 0 1.728211 -1.143301 -0.273807 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0400942 1.1622030 1.0594401 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9022299822 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= 9.00D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000434 0.000000 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585707259 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 0.000024043 -0.000095887 0.000004339 2 6 0.000024052 0.000095879 0.000004318 3 6 -0.000077257 -0.000026389 -0.000000626 4 6 0.000059441 0.000033593 0.000040327 5 6 0.000059440 -0.000033598 0.000040304 6 6 -0.000077248 0.000026376 -0.000000634 7 1 0.000011905 0.000044540 -0.000011727 8 1 0.000011910 -0.000044538 -0.000011729 9 1 0.000004556 0.000022537 -0.000017148 10 1 0.000004555 -0.000022534 -0.000017153 11 1 0.000006860 0.000023108 -0.000016419 12 1 -0.000010089 0.000025541 0.000014109 13 1 0.000006852 -0.000023104 -0.000016435 14 1 -0.000010081 -0.000025545 0.000014106 15 6 0.000416090 0.000000006 0.000185161 16 6 -0.000023731 -0.000052191 -0.000167666 17 6 -0.000023753 0.000052208 -0.000167707 18 1 -0.000073618 -0.000000010 -0.000135040 19 1 0.000001873 -0.000042682 0.000021927 20 1 0.000001881 0.000042699 0.000021915 21 1 -0.000081916 0.000000011 -0.000078368 22 8 -0.000127870 0.000130807 0.000147035 23 8 -0.000127894 -0.000130827 0.000147111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416090 RMS 0.000083128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133185 RMS 0.000032538 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= -6.30D-06 DEPred=-5.03D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4698D-02 Trust test= 1.25D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00366 0.00626 0.00724 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.02959 0.03160 0.03710 Eigenvalues --- 0.04255 0.04476 0.04615 0.04852 0.04891 Eigenvalues --- 0.04943 0.05016 0.05472 0.06535 0.06676 Eigenvalues --- 0.07456 0.07566 0.07740 0.07888 0.08383 Eigenvalues --- 0.08481 0.08780 0.09214 0.10140 0.10353 Eigenvalues --- 0.11746 0.12151 0.12553 0.15298 0.16000 Eigenvalues --- 0.16852 0.18523 0.21828 0.23902 0.24229 Eigenvalues --- 0.25540 0.25941 0.27251 0.28068 0.28835 Eigenvalues --- 0.29993 0.32700 0.32906 0.33027 0.33088 Eigenvalues --- 0.33194 0.33201 0.33363 0.33381 0.33873 Eigenvalues --- 0.34489 0.35557 0.35918 0.36216 0.37126 Eigenvalues --- 0.39083 0.39424 0.52161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-5.38992727D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39619 -0.35636 -0.06306 0.02323 Iteration 1 RMS(Cart)= 0.00121286 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52991 -0.00004 0.00003 0.00002 0.00005 2.52996 R2 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R3 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R4 2.85548 0.00000 -0.00028 0.00009 -0.00020 2.85528 R5 2.05347 0.00002 -0.00017 0.00012 -0.00005 2.05342 R6 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R7 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R8 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R9 2.94065 0.00001 -0.00025 0.00005 -0.00019 2.94046 R10 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R11 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R12 2.94327 -0.00007 -0.00004 -0.00032 -0.00036 2.94291 R13 2.06758 -0.00001 0.00020 -0.00012 0.00008 2.06765 R14 2.07384 0.00000 0.00008 -0.00005 0.00003 2.07388 R15 2.06727 -0.00002 0.00019 -0.00012 0.00006 2.06733 R16 2.92761 -0.00001 0.00023 -0.00003 0.00019 2.92780 R17 2.07861 -0.00013 0.00014 -0.00038 -0.00024 2.07837 R18 2.07269 -0.00006 0.00010 -0.00013 -0.00003 2.07266 R19 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R20 2.67065 0.00013 0.00035 0.00008 0.00043 2.67108 R21 2.93652 -0.00006 0.00076 -0.00056 0.00020 2.93672 R22 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R23 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 R24 2.07315 -0.00004 0.00018 -0.00016 0.00003 2.07318 R25 2.69304 0.00006 -0.00031 0.00003 -0.00027 2.69277 A1 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A2 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A3 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A4 1.99743 0.00000 0.00006 -0.00005 0.00000 1.99743 A5 2.16468 0.00004 0.00001 0.00015 0.00017 2.16484 A6 2.12108 -0.00004 -0.00007 -0.00010 -0.00017 2.12091 A7 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A8 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A9 1.90046 -0.00003 -0.00030 -0.00032 -0.00061 1.89985 A10 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A11 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A12 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A13 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A14 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A15 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A16 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A17 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A18 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A19 1.90889 0.00000 0.00007 0.00000 0.00006 1.90895 A20 1.93678 0.00002 -0.00012 0.00028 0.00016 1.93693 A21 1.93440 0.00001 0.00007 0.00017 0.00024 1.93463 A22 1.90632 -0.00001 0.00000 -0.00008 -0.00009 1.90623 A23 1.91190 -0.00001 0.00016 -0.00026 -0.00010 1.91180 A24 1.86496 -0.00001 -0.00016 -0.00012 -0.00028 1.86468 A25 1.88894 0.00001 0.00023 0.00015 0.00038 1.88932 A26 1.96479 0.00001 0.00005 0.00014 0.00019 1.96498 A27 1.90046 -0.00003 -0.00030 -0.00031 -0.00061 1.89985 A28 1.93854 0.00000 -0.00001 -0.00002 -0.00003 1.93851 A29 1.85086 0.00002 0.00010 0.00017 0.00027 1.85113 A30 1.91632 0.00000 -0.00008 -0.00012 -0.00020 1.91612 A31 1.92001 0.00009 0.00092 0.00018 0.00110 1.92111 A32 1.92988 -0.00004 -0.00012 -0.00060 -0.00072 1.92916 A33 1.92988 -0.00004 -0.00012 -0.00061 -0.00072 1.92916 A34 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A35 1.89920 0.00002 -0.00041 0.00048 0.00007 1.89927 A36 1.88486 -0.00005 0.00011 0.00010 0.00020 1.88506 A37 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A38 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A39 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A40 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A41 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A42 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A43 1.91152 0.00000 -0.00015 0.00007 -0.00008 1.91144 A44 1.90800 0.00003 0.00047 0.00003 0.00050 1.90850 A45 1.98693 -0.00007 -0.00070 -0.00047 -0.00117 1.98575 A46 1.95490 -0.00002 0.00031 -0.00039 -0.00008 1.95482 A47 1.83077 0.00003 0.00003 0.00016 0.00018 1.83096 A48 1.87154 0.00003 0.00003 0.00059 0.00062 1.87215 A49 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 A50 1.89698 0.00001 0.00049 0.00059 0.00107 1.89805 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14154 0.00000 -0.00003 -0.00058 -0.00061 3.14093 D3 -3.14154 0.00000 0.00003 0.00058 0.00061 -3.14093 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00831 -0.00001 -0.00029 -0.00007 -0.00036 1.00795 D6 -3.12550 0.00000 -0.00011 0.00010 -0.00001 -3.12551 D7 -0.99622 -0.00002 -0.00038 -0.00018 -0.00056 -0.99678 D8 -2.13333 0.00000 -0.00032 -0.00063 -0.00095 -2.13428 D9 0.01604 0.00000 -0.00014 -0.00046 -0.00060 0.01544 D10 2.14532 -0.00002 -0.00041 -0.00074 -0.00115 2.14417 D11 -1.00831 0.00001 0.00029 0.00007 0.00036 -1.00795 D12 3.12551 0.00000 0.00011 -0.00010 0.00001 3.12551 D13 0.99622 0.00002 0.00038 0.00018 0.00056 0.99678 D14 2.13333 0.00000 0.00032 0.00063 0.00095 2.13428 D15 -0.01604 0.00000 0.00014 0.00046 0.00060 -0.01544 D16 -2.14532 0.00002 0.00041 0.00074 0.00115 -2.14417 D17 0.95501 -0.00001 -0.00026 -0.00003 -0.00030 0.95472 D18 -1.16773 -0.00002 -0.00015 -0.00032 -0.00047 -1.16820 D19 3.07833 0.00000 -0.00004 0.00001 -0.00003 3.07830 D20 3.12020 0.00001 -0.00005 0.00023 0.00018 3.12038 D21 0.99746 -0.00001 0.00007 -0.00006 0.00001 0.99747 D22 -1.03967 0.00002 0.00018 0.00027 0.00045 -1.03922 D23 -1.08184 0.00001 -0.00008 0.00018 0.00009 -1.08175 D24 3.07861 0.00000 0.00003 -0.00012 -0.00009 3.07852 D25 1.04148 0.00002 0.00014 0.00022 0.00036 1.04183 D26 -0.94550 -0.00002 -0.00023 -0.00023 -0.00046 -0.94596 D27 -3.09341 -0.00001 -0.00083 0.00018 -0.00065 -3.09406 D28 1.09753 -0.00002 -0.00074 -0.00028 -0.00102 1.09651 D29 1.08359 -0.00001 -0.00006 -0.00012 -0.00018 1.08341 D30 -1.06432 0.00000 -0.00066 0.00029 -0.00036 -1.06469 D31 3.12662 -0.00001 -0.00057 -0.00017 -0.00074 3.12588 D32 -3.10390 -0.00001 -0.00005 -0.00012 -0.00017 -3.10408 D33 1.03137 0.00000 -0.00065 0.00030 -0.00036 1.03101 D34 -1.06088 0.00000 -0.00056 -0.00016 -0.00073 -1.06160 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10426 0.00000 0.00004 -0.00007 -0.00003 -2.10429 D37 2.10969 0.00000 0.00028 -0.00022 0.00007 2.10976 D38 2.10426 0.00000 -0.00004 0.00007 0.00003 2.10429 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06923 0.00000 0.00024 -0.00014 0.00010 -2.06914 D41 -2.10969 0.00000 -0.00028 0.00022 -0.00007 -2.10976 D42 2.06923 0.00000 -0.00024 0.00014 -0.00010 2.06913 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95501 0.00001 0.00026 0.00003 0.00029 -0.95472 D45 -3.12019 -0.00001 0.00005 -0.00023 -0.00018 -3.12038 D46 1.08184 -0.00001 0.00008 -0.00018 -0.00009 1.08175 D47 1.16773 0.00002 0.00015 0.00032 0.00047 1.16820 D48 -0.99746 0.00001 -0.00007 0.00006 -0.00001 -0.99747 D49 -3.07860 0.00000 -0.00003 0.00012 0.00008 -3.07852 D50 -3.07833 0.00000 0.00004 -0.00001 0.00003 -3.07830 D51 1.03967 -0.00002 -0.00018 -0.00027 -0.00045 1.03922 D52 -1.04147 -0.00002 -0.00014 -0.00022 -0.00036 -1.04183 D53 0.94550 0.00002 0.00023 0.00023 0.00046 0.94596 D54 3.09342 0.00001 0.00083 -0.00018 0.00064 3.09406 D55 -1.09752 0.00002 0.00074 0.00027 0.00101 -1.09651 D56 -1.08359 0.00001 0.00006 0.00012 0.00018 -1.08341 D57 1.06433 0.00000 0.00066 -0.00029 0.00036 1.06469 D58 -3.12661 0.00001 0.00057 0.00017 0.00073 -3.12588 D59 3.10390 0.00001 0.00005 0.00012 0.00017 3.10408 D60 -1.03136 0.00000 0.00065 -0.00030 0.00035 -1.03101 D61 1.06088 0.00000 0.00056 0.00016 0.00072 1.06160 D62 -1.72966 0.00003 -0.00241 -0.00258 -0.00499 -1.73464 D63 2.44288 -0.00007 -0.00320 -0.00273 -0.00594 2.43695 D64 0.38400 -0.00007 -0.00255 -0.00363 -0.00618 0.37782 D65 1.72965 -0.00003 0.00241 0.00258 0.00499 1.73464 D66 -2.44289 0.00007 0.00321 0.00273 0.00594 -2.43695 D67 -0.38400 0.00007 0.00256 0.00363 0.00618 -0.37782 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.11990 0.00002 0.00070 -0.00017 0.00053 2.12042 D70 -2.13898 0.00006 0.00090 0.00043 0.00133 -2.13765 D71 -2.11990 -0.00002 -0.00070 0.00017 -0.00053 -2.12042 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02431 0.00004 0.00020 0.00060 0.00080 2.02511 D74 2.13897 -0.00006 -0.00090 -0.00043 -0.00133 2.13765 D75 -2.02431 -0.00004 -0.00020 -0.00060 -0.00080 -2.02512 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.85943 0.00002 0.00094 0.00204 0.00298 1.86241 D78 -0.22989 0.00003 0.00149 0.00211 0.00360 -0.22629 D79 -2.31103 0.00003 0.00111 0.00219 0.00330 -2.30773 D80 -1.85943 -0.00002 -0.00094 -0.00204 -0.00298 -1.86241 D81 0.22990 -0.00003 -0.00149 -0.00211 -0.00360 0.22629 D82 2.31104 -0.00003 -0.00111 -0.00219 -0.00330 2.30773 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008266 0.001800 NO RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-1.513377D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.124131 0.618051 0.017440 2 6 0 0.124134 -0.720746 0.017450 3 6 0 0.018963 -1.346001 -1.354033 4 6 0 -1.287132 -0.829378 -2.026690 5 6 0 -1.287134 0.726646 -2.026702 6 6 0 0.018958 1.243285 -1.354052 7 1 0 0.193572 1.226261 0.915219 8 1 0 0.193577 -1.328942 0.915239 9 1 0 0.037867 -2.439292 -1.319933 10 1 0 0.037858 2.336576 -1.319969 11 1 0 -2.151787 1.118367 -1.482544 12 1 0 -1.352091 1.117178 -3.050253 13 1 0 -2.151782 -1.221093 -1.482526 14 1 0 -1.352087 -1.219926 -3.050235 15 6 0 3.094736 -0.051352 -1.192739 16 6 0 1.186526 0.725660 -2.231127 17 6 0 1.186528 -0.828385 -2.231115 18 1 0 2.995809 -0.051345 -0.097371 19 1 0 1.090401 1.136682 -3.243751 20 1 0 1.090405 -1.239422 -3.243733 21 1 0 4.154608 -0.051352 -1.474964 22 8 0 2.475413 1.092214 -1.746465 23 8 0 2.475418 -1.194928 -1.746450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338798 0.000000 3 C 2.397811 1.510950 0.000000 4 C 2.874923 2.486359 1.557322 0.000000 5 C 2.486359 2.874923 2.540520 1.556024 0.000000 6 C 1.510950 2.397811 2.589286 2.540520 1.557322 7 H 1.086623 2.145145 3.434607 3.882392 3.331217 8 H 2.145145 1.086623 2.276043 3.331217 3.882392 9 H 3.338167 2.179320 1.093986 2.201579 3.504043 10 H 2.179320 3.338167 3.682783 3.504043 2.201579 11 H 2.771294 3.288181 3.286606 2.199416 1.094155 12 H 3.440800 3.868851 3.290016 2.200223 1.097448 13 H 3.288180 2.771294 2.178130 1.094155 2.199416 14 H 3.868851 3.440799 2.184669 1.097448 2.200223 15 C 3.276756 3.276756 3.341034 4.527865 4.527866 16 C 2.489240 2.876954 2.534615 2.928979 2.482093 17 C 2.876954 2.489240 1.549326 2.482093 2.928978 18 H 2.950899 2.950898 3.480940 4.761427 4.761427 19 H 3.440643 3.875454 3.298898 3.316518 2.702224 20 H 3.875454 3.440643 2.174929 2.702223 3.316516 21 H 4.349726 4.349726 4.335239 5.524695 5.524695 22 O 2.977368 3.453511 3.483252 4.234122 3.790638 23 O 3.453513 2.977369 2.492184 3.790638 4.234122 6 7 8 9 10 6 C 0.000000 7 H 2.276043 0.000000 8 H 3.434607 2.555203 0.000000 9 H 3.682783 4.296095 2.500623 0.000000 10 H 1.093986 2.500623 4.296095 4.775868 0.000000 11 H 2.178130 3.355834 4.152038 4.180665 2.510978 12 H 2.184668 4.257458 4.908943 4.192192 2.532345 13 H 3.286606 4.152037 3.355833 2.510978 4.180665 14 H 3.290017 4.908943 4.257457 2.532345 4.192192 15 C 3.341035 3.806907 3.806906 3.881094 3.881095 16 C 1.549326 3.337072 3.886766 3.488067 2.178233 17 C 2.534615 3.886766 3.337073 2.178233 3.488067 18 H 3.480941 3.241936 3.241934 3.993291 3.993293 19 H 2.174929 4.255509 4.917396 4.194817 2.499706 20 H 3.298898 4.917396 4.255509 2.499706 4.194817 21 H 4.335240 4.799487 4.799486 4.761707 4.761707 22 O 2.492184 3.508466 4.260685 4.312203 2.769840 23 O 3.483253 4.260687 3.508467 2.769840 4.312204 11 12 13 14 15 11 H 0.000000 12 H 1.759894 0.000000 13 H 2.339459 2.926566 0.000000 14 H 2.926566 2.337104 1.759894 0.000000 15 C 5.383143 4.958839 5.383143 4.958840 0.000000 16 C 3.443679 2.696076 3.936312 3.301635 2.307220 17 C 3.936311 3.301634 3.443679 2.696077 2.307219 18 H 5.457533 5.384161 5.457532 5.384160 1.099826 19 H 3.689711 2.450222 4.378672 3.399529 3.104099 20 H 4.378671 3.399527 3.689710 2.450222 3.104099 21 H 6.413962 5.845573 6.413962 5.845574 1.096804 22 O 4.634794 4.043547 5.179961 4.657850 1.413477 23 O 5.179961 4.657849 4.634795 4.043547 1.413477 16 17 18 19 20 16 C 0.000000 17 C 1.554044 0.000000 18 H 2.903473 2.903472 0.000000 19 H 1.097081 2.212726 3.865448 0.000000 20 H 2.212726 1.097081 3.865448 2.376104 0.000000 21 H 3.159911 3.159911 1.800160 3.732210 3.732211 22 O 1.424953 2.363220 2.073174 2.040122 3.097836 23 O 2.363220 1.424953 2.073174 3.097835 2.040122 21 22 23 21 H 0.000000 22 O 2.049671 0.000000 23 O 2.049671 2.287142 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 -0.632566 0.669400 1.479909 2 6 0 -0.632566 -0.669398 1.479911 3 6 0 -0.731210 -1.294643 0.107939 4 6 0 -2.034089 -0.778013 -0.570923 5 6 0 -2.034089 0.778011 -0.570924 6 6 0 -0.731211 1.294643 0.107936 7 1 0 -0.567397 1.277604 2.378013 8 1 0 -0.567396 -1.277600 2.378015 9 1 0 -0.712471 -2.387934 0.142120 10 1 0 -0.712472 2.387934 0.142116 11 1 0 -2.901320 1.169729 -0.030885 12 1 0 -2.094173 1.168550 -1.594770 13 1 0 -2.901320 -1.169730 -0.030882 14 1 0 -2.094174 -1.168554 -1.594768 15 6 0 2.343762 0.000000 0.283874 16 6 0 0.440516 0.777022 -0.763576 17 6 0 0.440516 -0.777022 -0.763575 18 1 0 2.239624 0.000000 1.378759 19 1 0 0.349212 1.188051 -1.776643 20 1 0 0.349211 -1.188053 -1.776642 21 1 0 3.404965 0.000000 0.006696 22 8 0 1.727083 1.143571 -0.272784 23 8 0 1.727084 -1.143571 -0.272785 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0404772 1.1623280 1.0593468 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9088744736 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000235 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709200 A.U. after 7 cycles NFock= 7 Conv=0.78D-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 0.000014403 -0.000121525 0.000036614 2 6 0.000014411 0.000121533 0.000036611 3 6 -0.000011085 -0.000040796 -0.000101126 4 6 -0.000019330 -0.000026578 0.000028154 5 6 -0.000019334 0.000026570 0.000028146 6 6 -0.000011067 0.000040788 -0.000101117 7 1 0.000004156 0.000033611 0.000013991 8 1 0.000004156 -0.000033612 0.000013992 9 1 0.000003049 0.000043093 0.000003970 10 1 0.000003046 -0.000043093 0.000003971 11 1 0.000014866 -0.000007338 -0.000019124 12 1 -0.000003036 -0.000002583 0.000007322 13 1 0.000014864 0.000007338 -0.000019128 14 1 -0.000003035 0.000002583 0.000007322 15 6 -0.000026018 0.000000014 -0.000003101 16 6 -0.000045156 -0.000166939 -0.000032768 17 6 -0.000045157 0.000166948 -0.000032785 18 1 0.000027132 -0.000000005 -0.000056442 19 1 -0.000001560 -0.000024802 0.000025749 20 1 -0.000001559 0.000024807 0.000025740 21 1 -0.000044429 0.000000003 -0.000007966 22 8 0.000065350 0.000092391 0.000070974 23 8 0.000065334 -0.000092408 0.000071004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166948 RMS 0.000050381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110822 RMS 0.000021240 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= -1.94D-06 DEPred=-1.51D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1390D-02 Trust test= 1.28D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00516 0.00626 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03040 0.03160 0.03710 Eigenvalues --- 0.04255 0.04474 0.04638 0.04842 0.04894 Eigenvalues --- 0.04943 0.05014 0.05515 0.06535 0.06882 Eigenvalues --- 0.07492 0.07567 0.07741 0.07924 0.08388 Eigenvalues --- 0.08444 0.08792 0.09271 0.10145 0.10582 Eigenvalues --- 0.11747 0.12150 0.12700 0.15075 0.16000 Eigenvalues --- 0.16846 0.18526 0.21788 0.24096 0.24228 Eigenvalues --- 0.25540 0.25928 0.27389 0.28068 0.28672 Eigenvalues --- 0.30307 0.32832 0.32906 0.33027 0.33156 Eigenvalues --- 0.33194 0.33212 0.33381 0.33385 0.33900 Eigenvalues --- 0.34224 0.35735 0.35931 0.36216 0.37022 Eigenvalues --- 0.39095 0.39550 0.52341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.56106467D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34876 -0.40167 0.04029 0.01260 0.00002 Iteration 1 RMS(Cart)= 0.00072128 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52996 -0.00008 -0.00001 -0.00009 -0.00009 2.52987 R2 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R3 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R4 2.85528 0.00005 -0.00001 0.00015 0.00014 2.85542 R5 2.05342 0.00003 0.00001 0.00004 0.00005 2.05347 R6 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R7 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R8 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R9 2.94046 -0.00001 -0.00004 -0.00004 -0.00009 2.94037 R10 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R11 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R12 2.94291 -0.00001 -0.00013 0.00003 -0.00010 2.94281 R13 2.06765 -0.00002 0.00000 -0.00004 -0.00003 2.06762 R14 2.07388 -0.00001 0.00000 0.00000 0.00000 2.07388 R15 2.06733 -0.00004 -0.00001 -0.00007 -0.00008 2.06725 R16 2.92780 -0.00002 0.00002 -0.00003 -0.00001 2.92779 R17 2.07837 -0.00006 -0.00015 -0.00001 -0.00016 2.07822 R18 2.07266 -0.00004 -0.00006 -0.00003 -0.00009 2.07257 R19 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R20 2.67108 0.00000 0.00016 -0.00006 0.00011 2.67119 R21 2.93672 -0.00011 -0.00006 -0.00039 -0.00045 2.93627 R22 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R23 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 R24 2.07318 -0.00003 -0.00003 -0.00002 -0.00005 2.07314 R25 2.69277 0.00007 0.00002 0.00001 0.00003 2.69280 A1 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A2 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A3 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A4 1.99743 -0.00001 -0.00001 -0.00005 -0.00007 1.99736 A5 2.16484 0.00002 0.00012 0.00007 0.00019 2.16503 A6 2.12091 -0.00002 -0.00010 -0.00002 -0.00012 2.12079 A7 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A8 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A9 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A10 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A11 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A12 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A13 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A14 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A15 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A16 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A17 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A18 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A19 1.90895 -0.00001 0.00001 -0.00004 -0.00003 1.90891 A20 1.93693 0.00001 0.00008 -0.00005 0.00004 1.93697 A21 1.93463 0.00000 0.00008 -0.00008 0.00000 1.93463 A22 1.90623 0.00001 -0.00003 0.00011 0.00008 1.90632 A23 1.91180 0.00000 -0.00004 0.00005 0.00001 1.91181 A24 1.86468 0.00000 -0.00010 0.00001 -0.00009 1.86458 A25 1.88932 0.00001 0.00010 0.00008 0.00017 1.88949 A26 1.96498 0.00000 0.00005 -0.00010 -0.00005 1.96494 A27 1.89985 -0.00002 -0.00017 -0.00016 -0.00033 1.89952 A28 1.93851 -0.00001 -0.00001 0.00002 0.00001 1.93852 A29 1.85113 0.00002 0.00010 0.00016 0.00026 1.85139 A30 1.91612 0.00000 -0.00006 0.00001 -0.00005 1.91607 A31 1.92111 0.00000 0.00039 -0.00027 0.00012 1.92123 A32 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A33 1.92916 0.00000 -0.00026 0.00016 -0.00009 1.92907 A34 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A35 1.89927 -0.00002 0.00004 -0.00026 -0.00022 1.89905 A36 1.88506 0.00004 0.00005 0.00045 0.00050 1.88556 A37 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A38 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A39 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A40 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A41 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A42 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A43 1.91144 0.00001 -0.00001 0.00003 0.00002 1.91146 A44 1.90850 0.00000 0.00013 -0.00002 0.00011 1.90862 A45 1.98575 -0.00002 -0.00034 -0.00009 -0.00043 1.98532 A46 1.95482 -0.00001 -0.00003 -0.00008 -0.00012 1.95471 A47 1.83096 0.00003 0.00008 0.00019 0.00027 1.83123 A48 1.87215 0.00000 0.00016 -0.00003 0.00014 1.87229 A49 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 A50 1.89805 -0.00005 0.00027 -0.00014 0.00013 1.89818 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14093 0.00000 -0.00019 -0.00002 -0.00022 3.14072 D3 -3.14093 0.00000 0.00019 0.00002 0.00022 -3.14072 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00795 0.00001 -0.00007 0.00003 -0.00004 1.00791 D6 -3.12551 0.00000 0.00002 0.00004 0.00006 -3.12545 D7 -0.99678 -0.00001 -0.00015 -0.00012 -0.00027 -0.99705 D8 -2.13428 0.00001 -0.00026 0.00001 -0.00025 -2.13454 D9 0.01544 0.00000 -0.00017 0.00002 -0.00015 0.01529 D10 2.14417 -0.00001 -0.00034 -0.00014 -0.00048 2.14370 D11 -1.00795 -0.00001 0.00007 -0.00003 0.00004 -1.00791 D12 3.12551 0.00000 -0.00002 -0.00004 -0.00006 3.12545 D13 0.99678 0.00001 0.00015 0.00012 0.00027 0.99705 D14 2.13428 -0.00001 0.00026 -0.00001 0.00025 2.13454 D15 -0.01544 0.00000 0.00017 -0.00002 0.00015 -0.01529 D16 -2.14417 0.00001 0.00034 0.00014 0.00048 -2.14370 D17 0.95472 0.00001 -0.00005 0.00004 -0.00001 0.95471 D18 -1.16820 0.00000 -0.00014 0.00005 -0.00009 -1.16828 D19 3.07830 0.00000 0.00003 -0.00005 -0.00002 3.07828 D20 3.12038 0.00001 0.00007 -0.00002 0.00006 3.12044 D21 0.99747 0.00000 -0.00001 -0.00001 -0.00002 0.99745 D22 -1.03922 0.00000 0.00015 -0.00011 0.00004 -1.03918 D23 -1.08175 0.00002 0.00005 0.00010 0.00015 -1.08160 D24 3.07852 0.00001 -0.00003 0.00011 0.00008 3.07860 D25 1.04183 0.00001 0.00013 0.00001 0.00014 1.04197 D26 -0.94596 -0.00002 -0.00014 -0.00015 -0.00029 -0.94626 D27 -3.09406 -0.00001 -0.00018 -0.00006 -0.00024 -3.09430 D28 1.09651 0.00000 -0.00026 0.00005 -0.00021 1.09630 D29 1.08341 0.00000 -0.00006 -0.00006 -0.00012 1.08329 D30 -1.06469 0.00001 -0.00010 0.00004 -0.00006 -1.06475 D31 3.12588 0.00002 -0.00018 0.00015 -0.00003 3.12585 D32 -3.10408 0.00000 -0.00005 0.00006 0.00002 -3.10406 D33 1.03101 0.00001 -0.00009 0.00016 0.00007 1.03108 D34 -1.06160 0.00002 -0.00017 0.00027 0.00010 -1.06150 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10429 -0.00001 -0.00002 -0.00009 -0.00010 -2.10440 D37 2.10976 -0.00001 0.00000 -0.00001 -0.00001 2.10975 D38 2.10429 0.00001 0.00002 0.00009 0.00010 2.10440 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06914 0.00000 0.00002 0.00008 0.00010 -2.06904 D41 -2.10976 0.00001 0.00000 0.00001 0.00001 -2.10975 D42 2.06913 0.00000 -0.00002 -0.00008 -0.00009 2.06904 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95472 -0.00001 0.00005 -0.00004 0.00001 -0.95471 D45 -3.12038 -0.00001 -0.00007 0.00002 -0.00006 -3.12044 D46 1.08175 -0.00002 -0.00005 -0.00010 -0.00015 1.08160 D47 1.16820 0.00000 0.00014 -0.00005 0.00008 1.16828 D48 -0.99747 0.00000 0.00001 0.00001 0.00002 -0.99745 D49 -3.07852 -0.00001 0.00003 -0.00011 -0.00008 -3.07860 D50 -3.07830 0.00000 -0.00003 0.00005 0.00002 -3.07828 D51 1.03922 0.00000 -0.00015 0.00011 -0.00004 1.03918 D52 -1.04183 -0.00001 -0.00013 -0.00001 -0.00014 -1.04197 D53 0.94596 0.00002 0.00014 0.00015 0.00029 0.94626 D54 3.09406 0.00001 0.00018 0.00006 0.00024 3.09430 D55 -1.09651 0.00000 0.00026 -0.00005 0.00021 -1.09630 D56 -1.08341 0.00000 0.00006 0.00006 0.00012 -1.08329 D57 1.06469 -0.00001 0.00010 -0.00004 0.00006 1.06475 D58 -3.12588 -0.00002 0.00018 -0.00015 0.00003 -3.12585 D59 3.10408 0.00000 0.00005 -0.00006 -0.00002 3.10406 D60 -1.03101 -0.00001 0.00009 -0.00016 -0.00007 -1.03108 D61 1.06160 -0.00002 0.00017 -0.00027 -0.00010 1.06150 D62 -1.73464 -0.00003 -0.00126 -0.00186 -0.00312 -1.73776 D63 2.43695 -0.00001 -0.00160 -0.00147 -0.00307 2.43387 D64 0.37782 -0.00001 -0.00170 -0.00127 -0.00297 0.37485 D65 1.73464 0.00003 0.00126 0.00186 0.00312 1.73776 D66 -2.43695 0.00001 0.00160 0.00147 0.00307 -2.43388 D67 -0.37782 0.00001 0.00170 0.00127 0.00297 -0.37485 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12042 0.00000 0.00014 -0.00006 0.00008 2.12051 D70 -2.13765 0.00001 0.00036 -0.00002 0.00034 -2.13730 D71 -2.12042 0.00000 -0.00014 0.00006 -0.00008 -2.12051 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02511 0.00001 0.00022 0.00004 0.00026 2.02537 D74 2.13765 -0.00001 -0.00036 0.00002 -0.00034 2.13730 D75 -2.02512 -0.00001 -0.00022 -0.00004 -0.00026 -2.02537 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86241 0.00002 0.00084 0.00091 0.00175 1.86416 D78 -0.22629 0.00001 0.00099 0.00080 0.00178 -0.22451 D79 -2.30773 0.00001 0.00091 0.00081 0.00172 -2.30601 D80 -1.86241 -0.00002 -0.00084 -0.00091 -0.00175 -1.86416 D81 0.22629 -0.00001 -0.00099 -0.00080 -0.00179 0.22451 D82 2.30773 -0.00001 -0.00091 -0.00081 -0.00172 2.30601 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.005559 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-3.125220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123821 0.618027 0.017485 2 6 0 0.123823 -0.720722 0.017495 3 6 0 0.018608 -1.345914 -1.354093 4 6 0 -1.287373 -0.829355 -2.026899 5 6 0 -1.287376 0.726624 -2.026911 6 6 0 0.018603 1.243197 -1.354112 7 1 0 0.193473 1.226423 0.915154 8 1 0 0.193477 -1.329105 0.915173 9 1 0 0.037574 -2.439161 -1.320023 10 1 0 0.037565 2.336446 -1.320058 11 1 0 -2.152127 1.118374 -1.482968 12 1 0 -1.352194 1.117156 -3.050472 13 1 0 -2.152122 -1.221100 -1.482951 14 1 0 -1.352190 -1.219903 -3.050454 15 6 0 3.095271 -0.051352 -1.192795 16 6 0 1.186533 0.725541 -2.230672 17 6 0 1.186536 -0.828266 -2.230661 18 1 0 2.998751 -0.051344 -0.097295 19 1 0 1.090927 1.136435 -3.243371 20 1 0 1.090931 -1.239175 -3.243353 21 1 0 4.154443 -0.051352 -1.477457 22 8 0 2.474968 1.092469 -1.745042 23 8 0 2.474972 -1.195182 -1.745025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511022 0.000000 4 C 2.875046 2.486528 1.557269 0.000000 5 C 2.486528 2.875046 2.540411 1.555979 0.000000 6 C 1.511022 2.397781 2.589111 2.540411 1.557269 7 H 1.086650 2.145231 3.434672 3.882628 3.331435 8 H 2.145231 1.086650 2.276056 3.331435 3.882628 9 H 3.338078 2.179318 1.093943 2.201507 3.503909 10 H 2.179318 3.338078 3.682565 3.503909 2.201507 11 H 2.771578 3.288406 3.286550 2.199388 1.094137 12 H 3.440946 3.868959 3.289911 2.200184 1.097449 13 H 3.288405 2.771578 2.178130 1.094137 2.199388 14 H 3.868959 3.440946 2.184630 1.097449 2.200184 15 C 3.277554 3.277553 3.341820 4.528640 4.528640 16 C 2.489001 2.876679 2.534436 2.929067 2.482286 17 C 2.876679 2.489001 1.549318 2.482286 2.929067 18 H 2.954057 2.954057 3.483777 4.764402 4.764402 19 H 3.440526 3.875250 3.298681 3.316692 2.702600 20 H 3.875250 3.440526 2.174989 2.702599 3.316691 21 H 4.350728 4.350728 4.335463 5.524539 5.524539 22 O 2.976489 3.452836 3.483139 4.234154 3.790583 23 O 3.452836 2.976489 2.491841 3.790583 4.234154 6 7 8 9 10 6 C 0.000000 7 H 2.276056 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682565 4.296141 2.500526 0.000000 10 H 1.093943 2.500526 4.296141 4.775607 0.000000 11 H 2.178130 3.356263 4.152480 4.180597 2.510974 12 H 2.184630 4.257607 4.909138 4.192052 2.532278 13 H 3.286550 4.152480 3.356263 2.510974 4.180597 14 H 3.289911 4.909138 4.257607 2.532277 4.192052 15 C 3.341820 3.807438 3.807438 3.881666 3.881667 16 C 1.549318 3.336656 3.886395 3.487797 2.178155 17 C 2.534436 3.886395 3.336656 2.178155 3.487797 18 H 3.483778 3.244584 3.244583 3.995661 3.995661 19 H 2.174989 4.255214 4.917091 4.194486 2.499746 20 H 3.298680 4.917091 4.255215 2.499746 4.194485 21 H 4.335463 4.800685 4.800685 4.761831 4.761831 22 O 2.491841 3.507108 4.259807 4.312070 2.769300 23 O 3.483139 4.259808 3.507108 2.769300 4.312070 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.339473 2.926508 0.000000 14 H 2.926508 2.337059 1.759819 0.000000 15 C 5.384017 4.959467 5.384016 4.959467 0.000000 16 C 3.443839 2.696399 3.936384 3.301804 2.307386 17 C 3.936384 3.301804 3.443839 2.696399 2.307386 18 H 5.460757 5.386777 5.460757 5.386777 1.099744 19 H 3.690087 2.450800 4.378860 3.399759 3.103722 20 H 4.378860 3.399759 3.690087 2.450800 3.103722 21 H 6.414133 5.844898 6.414133 5.844898 1.096758 22 O 4.634583 4.043751 5.179889 4.658143 1.413534 23 O 5.179890 4.658143 4.634583 4.043751 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553807 0.000000 18 H 2.904992 2.904992 0.000000 19 H 1.097056 2.212413 3.866316 0.000000 20 H 2.212413 1.097056 3.866316 2.375610 0.000000 21 H 3.159016 3.159016 1.800131 3.730203 3.730203 22 O 1.424969 2.363283 2.073096 2.040218 3.097912 23 O 2.363283 1.424969 2.073096 3.097912 2.040218 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049528 2.287651 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 -0.632218 0.669375 1.479901 2 6 0 -0.632218 -0.669374 1.479901 3 6 0 -0.731375 -1.294555 0.107858 4 6 0 -2.034369 -0.777990 -0.570708 5 6 0 -2.034369 0.777989 -0.570708 6 6 0 -0.731375 1.294555 0.107857 7 1 0 -0.566532 1.277764 2.377874 8 1 0 -0.566532 -1.277763 2.377874 9 1 0 -0.712561 -2.387804 0.142004 10 1 0 -0.712562 2.387804 0.142002 11 1 0 -2.901514 1.169737 -0.030589 12 1 0 -2.094664 1.168529 -1.594543 13 1 0 -2.901514 -1.169737 -0.030588 14 1 0 -2.094664 -1.168530 -1.594542 15 6 0 2.344548 0.000000 0.282756 16 6 0 0.440416 0.776903 -0.763538 17 6 0 0.440416 -0.776903 -0.763538 18 1 0 2.243189 0.000000 1.377819 19 1 0 0.349285 1.187805 -1.776646 20 1 0 0.349285 -1.187805 -1.776646 21 1 0 3.404967 0.000000 0.002776 22 8 0 1.726693 1.143826 -0.272218 23 8 0 1.726693 -1.143826 -0.272218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406873 1.1622976 1.0592408 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 674.9066257126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000088 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=164757868. 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) = -500.585709603 A.U. after 7 cycles NFock= 7 Conv=0.41D-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 0.000001264 -0.000043671 0.000021197 2 6 0.000001270 0.000043673 0.000021200 3 6 0.000002166 -0.000024133 -0.000058691 4 6 -0.000011628 -0.000032008 0.000011112 5 6 -0.000011632 0.000032005 0.000011108 6 6 0.000002175 0.000024129 -0.000058685 7 1 0.000001161 0.000010976 0.000005515 8 1 0.000001159 -0.000010976 0.000005514 9 1 0.000002369 0.000015229 0.000005309 10 1 0.000002367 -0.000015229 0.000005309 11 1 0.000009757 -0.000003267 -0.000003640 12 1 0.000003095 -0.000002679 0.000004457 13 1 0.000009757 0.000003268 -0.000003640 14 1 0.000003094 0.000002680 0.000004458 15 6 -0.000004749 0.000000010 -0.000061595 16 6 -0.000055759 -0.000082177 -0.000014259 17 6 -0.000055754 0.000082180 -0.000014260 18 1 0.000010210 -0.000000002 -0.000002628 19 1 -0.000008435 -0.000006873 0.000005083 20 1 -0.000008434 0.000006875 0.000005080 21 1 0.000015903 0.000000001 0.000024697 22 8 0.000045328 -0.000012034 0.000043677 23 8 0.000045318 0.000012023 0.000043683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082180 RMS 0.000026896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000066778 RMS 0.000011608 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= -4.03D-07 DEPred=-3.13D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 8.84D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00365 0.00465 0.00625 0.01164 0.01621 Eigenvalues --- 0.01839 0.01963 0.03012 0.03159 0.03710 Eigenvalues --- 0.04255 0.04473 0.04594 0.04838 0.04894 Eigenvalues --- 0.04942 0.05011 0.05547 0.06535 0.06875 Eigenvalues --- 0.07564 0.07568 0.07741 0.07959 0.08391 Eigenvalues --- 0.08445 0.08786 0.09667 0.10147 0.10450 Eigenvalues --- 0.11750 0.12153 0.12470 0.14618 0.16000 Eigenvalues --- 0.16845 0.18528 0.20201 0.24228 0.24781 Eigenvalues --- 0.25540 0.25814 0.27426 0.28067 0.28580 Eigenvalues --- 0.30132 0.32891 0.32906 0.33027 0.33194 Eigenvalues --- 0.33198 0.33228 0.33340 0.33381 0.33902 Eigenvalues --- 0.34494 0.35084 0.35938 0.36216 0.36341 Eigenvalues --- 0.39101 0.39354 0.51257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-4.18821223D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12735 -0.02848 -0.18798 0.08332 0.00580 Iteration 1 RMS(Cart)= 0.00014505 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 -0.00003 -0.00001 -0.00005 2.52982 R2 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R3 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R4 2.85542 0.00003 0.00007 0.00005 0.00011 2.85553 R5 2.05347 0.00001 0.00003 0.00000 0.00003 2.05350 R6 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R7 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R8 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R9 2.94037 0.00002 0.00000 0.00008 0.00007 2.94045 R10 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R11 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R12 2.94281 -0.00001 -0.00003 -0.00002 -0.00005 2.94276 R13 2.06762 -0.00001 -0.00002 -0.00001 -0.00004 2.06758 R14 2.07388 0.00000 -0.00001 0.00000 -0.00001 2.07387 R15 2.06725 -0.00002 -0.00004 -0.00001 -0.00005 2.06720 R16 2.92779 -0.00001 -0.00002 -0.00005 -0.00007 2.92772 R17 2.07822 0.00000 -0.00010 0.00009 -0.00001 2.07820 R18 2.07257 0.00001 -0.00005 0.00008 0.00002 2.07259 R19 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R20 2.67119 -0.00002 0.00005 -0.00009 -0.00004 2.67115 R21 2.93627 -0.00007 -0.00021 -0.00013 -0.00034 2.93593 R22 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R23 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 R24 2.07314 -0.00001 -0.00004 0.00003 -0.00002 2.07312 R25 2.69280 0.00006 0.00012 0.00004 0.00016 2.69296 A1 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A2 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A3 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A4 1.99736 0.00000 -0.00003 0.00000 -0.00003 1.99734 A5 2.16503 0.00001 0.00010 -0.00002 0.00008 2.16511 A6 2.12079 0.00000 -0.00007 0.00001 -0.00005 2.12074 A7 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A8 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A9 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A10 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A11 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A12 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A13 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A14 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A15 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A16 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A17 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A18 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A19 1.90891 -0.00001 -0.00002 0.00000 -0.00002 1.90889 A20 1.93697 0.00001 0.00004 -0.00001 0.00003 1.93700 A21 1.93463 0.00000 0.00001 -0.00002 -0.00001 1.93462 A22 1.90632 0.00000 0.00003 -0.00002 0.00001 1.90632 A23 1.91181 0.00000 -0.00002 0.00001 -0.00001 1.91179 A24 1.86458 0.00000 -0.00003 0.00004 0.00001 1.86460 A25 1.88949 0.00000 -0.00001 0.00001 0.00000 1.88949 A26 1.96494 0.00000 -0.00002 -0.00004 -0.00005 1.96488 A27 1.89952 -0.00001 -0.00003 -0.00005 -0.00008 1.89944 A28 1.93852 0.00000 0.00000 0.00004 0.00004 1.93856 A29 1.85139 0.00000 0.00007 0.00000 0.00008 1.85146 A30 1.91607 0.00000 -0.00002 0.00003 0.00001 1.91608 A31 1.92123 -0.00002 0.00007 -0.00022 -0.00015 1.92108 A32 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A33 1.92907 0.00000 -0.00008 0.00000 -0.00008 1.92899 A34 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A35 1.89905 0.00002 0.00003 0.00011 0.00014 1.89919 A36 1.88556 -0.00002 0.00003 0.00001 0.00005 1.88561 A37 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A38 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A39 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A40 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A41 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A42 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A43 1.91146 0.00001 0.00002 0.00004 0.00005 1.91152 A44 1.90862 -0.00001 -0.00001 -0.00003 -0.00003 1.90858 A45 1.98532 0.00000 0.00000 -0.00010 -0.00010 1.98522 A46 1.95471 0.00000 -0.00006 0.00002 -0.00004 1.95466 A47 1.83123 0.00000 0.00006 0.00000 0.00005 1.83128 A48 1.87229 0.00001 -0.00001 0.00008 0.00008 1.87237 A49 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 A50 1.89818 0.00001 0.00002 0.00006 0.00008 1.89825 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 -0.00008 0.00006 -0.00003 3.14069 D3 -3.14072 0.00000 0.00008 -0.00006 0.00003 -3.14069 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00005 -0.00001 0.00004 1.00795 D6 -3.12545 0.00001 0.00004 0.00003 0.00007 -3.12538 D7 -0.99705 0.00001 -0.00002 0.00001 -0.00001 -0.99705 D8 -2.13454 0.00000 -0.00003 0.00005 0.00002 -2.13452 D9 0.01529 0.00000 -0.00004 0.00008 0.00004 0.01533 D10 2.14370 0.00000 -0.00010 0.00007 -0.00003 2.14366 D11 -1.00791 -0.00001 -0.00005 0.00001 -0.00004 -1.00795 D12 3.12545 -0.00001 -0.00004 -0.00003 -0.00007 3.12538 D13 0.99705 -0.00001 0.00002 -0.00001 0.00001 0.99705 D14 2.13454 0.00000 0.00003 -0.00005 -0.00002 2.13452 D15 -0.01529 0.00000 0.00004 -0.00008 -0.00004 -0.01533 D16 -2.14370 0.00000 0.00010 -0.00007 0.00003 -2.14366 D17 0.95471 0.00001 0.00005 -0.00001 0.00004 0.95475 D18 -1.16828 0.00000 0.00000 0.00001 0.00002 -1.16827 D19 3.07828 0.00000 0.00004 -0.00003 0.00001 3.07828 D20 3.12044 0.00000 0.00003 -0.00002 0.00001 3.12045 D21 0.99745 0.00000 -0.00002 0.00000 -0.00002 0.99743 D22 -1.03918 0.00000 0.00002 -0.00004 -0.00003 -1.03921 D23 -1.08160 0.00001 0.00005 0.00004 0.00009 -1.08150 D24 3.07860 0.00000 0.00000 0.00007 0.00007 3.07867 D25 1.04197 0.00000 0.00004 0.00002 0.00006 1.04203 D26 -0.94626 0.00000 -0.00004 0.00000 -0.00005 -0.94630 D27 -3.09430 0.00000 0.00002 -0.00003 -0.00001 -3.09431 D28 1.09630 0.00000 0.00003 -0.00005 -0.00001 1.09629 D29 1.08329 0.00000 -0.00003 -0.00002 -0.00004 1.08325 D30 -1.06475 0.00000 0.00004 -0.00004 0.00000 -1.06475 D31 3.12585 0.00000 0.00005 -0.00006 -0.00001 3.12584 D32 -3.10406 0.00000 0.00001 0.00005 0.00006 -3.10400 D33 1.03108 0.00000 0.00007 0.00003 0.00010 1.03118 D34 -1.06150 0.00000 0.00009 0.00001 0.00010 -1.06141 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10440 0.00000 -0.00004 0.00003 -0.00001 -2.10441 D37 2.10975 0.00000 -0.00003 0.00000 -0.00004 2.10971 D38 2.10440 0.00000 0.00004 -0.00003 0.00001 2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06904 0.00000 0.00001 -0.00004 -0.00003 -2.06907 D41 -2.10975 0.00000 0.00004 0.00000 0.00004 -2.10971 D42 2.06904 0.00000 -0.00001 0.00004 0.00003 2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 -0.00005 0.00001 -0.00004 -0.95475 D45 -3.12044 0.00000 -0.00003 0.00002 -0.00001 -3.12045 D46 1.08160 -0.00001 -0.00005 -0.00004 -0.00009 1.08150 D47 1.16828 0.00000 0.00000 -0.00001 -0.00002 1.16827 D48 -0.99745 0.00000 0.00002 0.00000 0.00002 -0.99743 D49 -3.07860 0.00000 0.00000 -0.00007 -0.00007 -3.07867 D50 -3.07828 0.00000 -0.00004 0.00003 -0.00001 -3.07828 D51 1.03918 0.00000 -0.00002 0.00004 0.00003 1.03921 D52 -1.04197 0.00000 -0.00004 -0.00002 -0.00006 -1.04203 D53 0.94626 0.00000 0.00004 0.00000 0.00005 0.94630 D54 3.09430 0.00000 -0.00002 0.00003 0.00001 3.09431 D55 -1.09630 0.00000 -0.00003 0.00005 0.00001 -1.09629 D56 -1.08329 0.00000 0.00003 0.00002 0.00004 -1.08325 D57 1.06475 0.00000 -0.00004 0.00004 0.00000 1.06476 D58 -3.12585 0.00000 -0.00005 0.00006 0.00001 -3.12584 D59 3.10406 0.00000 -0.00001 -0.00005 -0.00006 3.10400 D60 -1.03108 0.00000 -0.00007 -0.00003 -0.00010 -1.03118 D61 1.06150 0.00000 -0.00009 -0.00001 -0.00010 1.06141 D62 -1.73776 0.00000 -0.00029 -0.00028 -0.00058 -1.73834 D63 2.43387 0.00001 -0.00035 -0.00008 -0.00043 2.43345 D64 0.37485 -0.00001 -0.00042 -0.00027 -0.00069 0.37416 D65 1.73776 0.00000 0.00030 0.00028 0.00058 1.73834 D66 -2.43388 -0.00001 0.00035 0.00008 0.00043 -2.43345 D67 -0.37485 0.00001 0.00042 0.00027 0.00070 -0.37416 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 -0.00003 0.00000 -0.00003 2.12047 D70 -2.13730 0.00000 -0.00004 0.00010 0.00007 -2.13724 D71 -2.12051 0.00000 0.00003 0.00000 0.00003 -2.12047 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00010 0.00010 2.02547 D74 2.13730 0.00000 0.00004 -0.00010 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00010 -0.00010 -2.02547 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86416 0.00001 0.00030 0.00015 0.00045 1.86461 D78 -0.22451 0.00000 0.00025 0.00016 0.00041 -0.22410 D79 -2.30601 0.00001 0.00029 0.00010 0.00039 -2.30562 D80 -1.86416 -0.00001 -0.00030 -0.00015 -0.00045 -1.86461 D81 0.22451 0.00000 -0.00025 -0.00016 -0.00041 0.22410 D82 2.30601 -0.00001 -0.00029 -0.00010 -0.00040 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001196 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-4.976181D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.0767 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,13) 109.2239 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5384 -DE/DX = 0.0 ! ! A16 A(5,4,13) 110.98 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8463 -DE/DX = 0.0 ! ! A18 A(13,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,12) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.5384 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,10) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8345 -DE/DX = 0.0 ! ! A28 A(5,6,10) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0767 -DE/DX = 0.0 ! ! A30 A(10,6,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5275 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5275 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0349 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3556 -DE/DX = 0.0 ! ! A39 A(6,16,22) 113.7505 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2744 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7505 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2744 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7489 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1265 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2999 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.8247 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7489 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 57.1265 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2999 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -122.8247 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -66.9377 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 176.3722 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,13) 57.1495 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -59.5406 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(17,3,4,13) 176.3907 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -177.2902 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 62.8135 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 62.068 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,17,23) 179.0979 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) -60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 120.8797 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 120.5731 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) -118.5473 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 118.5473 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 66.9377 -DE/DX = 0.0 ! ! D48 D(11,5,6,10) -57.1495 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -176.3907 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D51 D(12,5,6,10) 59.5406 -DE/DX = 0.0 ! ! D52 D(12,5,6,16) -59.7006 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 54.2165 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) -62.8135 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -62.068 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) -179.0979 -DE/DX = 0.0 ! ! D59 D(10,6,16,17) 177.8496 -DE/DX = 0.0 ! ! D60 D(10,6,16,19) -59.0767 -DE/DX = 0.0 ! ! D61 D(10,6,16,22) 60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -99.5664 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 139.4508 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 21.4773 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 99.5664 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -139.4508 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -21.4774 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(6,16,17,23) -122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4962 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 116.0454 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) 122.4585 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -116.0454 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,22,15) 106.8083 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -12.8632 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -132.1249 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) -106.8083 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 12.8632 -DE/DX = 0.0 ! ! D82 D(20,17,23,15) 132.1249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123821 0.618027 0.017485 2 6 0 0.123823 -0.720722 0.017495 3 6 0 0.018608 -1.345914 -1.354093 4 6 0 -1.287373 -0.829355 -2.026899 5 6 0 -1.287376 0.726624 -2.026911 6 6 0 0.018603 1.243197 -1.354112 7 1 0 0.193473 1.226423 0.915154 8 1 0 0.193477 -1.329105 0.915173 9 1 0 0.037574 -2.439161 -1.320023 10 1 0 0.037565 2.336446 -1.320058 11 1 0 -2.152127 1.118374 -1.482968 12 1 0 -1.352194 1.117156 -3.050472 13 1 0 -2.152122 -1.221100 -1.482951 14 1 0 -1.352190 -1.219903 -3.050454 15 6 0 3.095271 -0.051352 -1.192795 16 6 0 1.186533 0.725541 -2.230672 17 6 0 1.186536 -0.828266 -2.230661 18 1 0 2.998751 -0.051344 -0.097295 19 1 0 1.090927 1.136435 -3.243371 20 1 0 1.090931 -1.239175 -3.243353 21 1 0 4.154443 -0.051352 -1.477457 22 8 0 2.474968 1.092469 -1.745042 23 8 0 2.474972 -1.195182 -1.745025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511022 0.000000 4 C 2.875046 2.486528 1.557269 0.000000 5 C 2.486528 2.875046 2.540411 1.555979 0.000000 6 C 1.511022 2.397781 2.589111 2.540411 1.557269 7 H 1.086650 2.145231 3.434672 3.882628 3.331435 8 H 2.145231 1.086650 2.276056 3.331435 3.882628 9 H 3.338078 2.179318 1.093943 2.201507 3.503909 10 H 2.179318 3.338078 3.682565 3.503909 2.201507 11 H 2.771578 3.288406 3.286550 2.199388 1.094137 12 H 3.440946 3.868959 3.289911 2.200184 1.097449 13 H 3.288405 2.771578 2.178130 1.094137 2.199388 14 H 3.868959 3.440946 2.184630 1.097449 2.200184 15 C 3.277554 3.277553 3.341820 4.528640 4.528640 16 C 2.489001 2.876679 2.534436 2.929067 2.482286 17 C 2.876679 2.489001 1.549318 2.482286 2.929067 18 H 2.954057 2.954057 3.483777 4.764402 4.764402 19 H 3.440526 3.875250 3.298681 3.316692 2.702600 20 H 3.875250 3.440526 2.174989 2.702599 3.316691 21 H 4.350728 4.350728 4.335463 5.524539 5.524539 22 O 2.976489 3.452836 3.483139 4.234154 3.790583 23 O 3.452836 2.976489 2.491841 3.790583 4.234154 6 7 8 9 10 6 C 0.000000 7 H 2.276056 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682565 4.296141 2.500526 0.000000 10 H 1.093943 2.500526 4.296141 4.775607 0.000000 11 H 2.178130 3.356263 4.152480 4.180597 2.510974 12 H 2.184630 4.257607 4.909138 4.192052 2.532278 13 H 3.286550 4.152480 3.356263 2.510974 4.180597 14 H 3.289911 4.909138 4.257607 2.532277 4.192052 15 C 3.341820 3.807438 3.807438 3.881666 3.881667 16 C 1.549318 3.336656 3.886395 3.487797 2.178155 17 C 2.534436 3.886395 3.336656 2.178155 3.487797 18 H 3.483778 3.244584 3.244583 3.995661 3.995661 19 H 2.174989 4.255214 4.917091 4.194486 2.499746 20 H 3.298680 4.917091 4.255215 2.499746 4.194485 21 H 4.335463 4.800685 4.800685 4.761831 4.761831 22 O 2.491841 3.507108 4.259807 4.312070 2.769300 23 O 3.483139 4.259808 3.507108 2.769300 4.312070 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.339473 2.926508 0.000000 14 H 2.926508 2.337059 1.759819 0.000000 15 C 5.384017 4.959467 5.384016 4.959467 0.000000 16 C 3.443839 2.696399 3.936384 3.301804 2.307386 17 C 3.936384 3.301804 3.443839 2.696399 2.307386 18 H 5.460757 5.386777 5.460757 5.386777 1.099744 19 H 3.690087 2.450800 4.378860 3.399759 3.103722 20 H 4.378860 3.399759 3.690087 2.450800 3.103722 21 H 6.414133 5.844898 6.414133 5.844898 1.096758 22 O 4.634583 4.043751 5.179889 4.658143 1.413534 23 O 5.179890 4.658143 4.634583 4.043751 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553807 0.000000 18 H 2.904992 2.904992 0.000000 19 H 1.097056 2.212413 3.866316 0.000000 20 H 2.212413 1.097056 3.866316 2.375610 0.000000 21 H 3.159016 3.159016 1.800131 3.730203 3.730203 22 O 1.424969 2.363283 2.073096 2.040218 3.097912 23 O 2.363283 1.424969 2.073096 3.097912 2.040218 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049528 2.287651 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 -0.632218 0.669375 1.479901 2 6 0 -0.632218 -0.669374 1.479901 3 6 0 -0.731375 -1.294555 0.107858 4 6 0 -2.034369 -0.777990 -0.570708 5 6 0 -2.034369 0.777989 -0.570708 6 6 0 -0.731375 1.294555 0.107857 7 1 0 -0.566532 1.277764 2.377874 8 1 0 -0.566532 -1.277763 2.377874 9 1 0 -0.712561 -2.387804 0.142004 10 1 0 -0.712562 2.387804 0.142002 11 1 0 -2.901514 1.169737 -0.030589 12 1 0 -2.094664 1.168529 -1.594543 13 1 0 -2.901514 -1.169737 -0.030588 14 1 0 -2.094664 -1.168530 -1.594542 15 6 0 2.344548 0.000000 0.282756 16 6 0 0.440416 0.776903 -0.763538 17 6 0 0.440416 -0.776903 -0.763538 18 1 0 2.243189 0.000000 1.377819 19 1 0 0.349285 1.187805 -1.776646 20 1 0 0.349285 -1.187805 -1.776646 21 1 0 3.404967 0.000000 0.002776 22 8 0 1.726693 1.143826 -0.272218 23 8 0 1.726693 -1.143826 -0.272218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406873 1.1622976 1.0592408 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 23 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 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-0.00379 88 4XY 0.00546 89 4XZ 0.01077 90 4YZ 0.00647 91 7 H 1S 0.53063 92 2S 0.33829 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53453 96 2S 0.33361 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53091 100 2S 0.32221 101 12 H 1S 0.53121 102 2S 0.33293 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33293 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71839 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10518 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96182 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941697 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082384 0.327552 -0.043914 0.008009 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043914 5 C -0.029883 -0.030771 -0.043914 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008009 -0.043914 0.327552 5.082384 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 11 H -0.004543 0.002201 0.001518 -0.030269 0.367223 -0.025572 12 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 13 H 0.002201 -0.004543 -0.025572 0.367223 -0.030269 0.001518 14 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343219 17 C -0.028431 -0.026687 0.343219 -0.033795 -0.016249 -0.048107 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 20 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049862 23 O -0.000935 0.005344 -0.049862 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 -0.036686 -0.004543 0.005205 2 C -0.047095 0.367828 -0.036686 0.006232 0.002201 0.000968 3 C 0.005446 -0.042708 0.369219 0.000148 0.001518 0.001133 4 C -0.000116 0.003026 -0.036562 0.005288 -0.030269 -0.032473 5 C 0.003026 -0.000116 0.005288 -0.036562 0.367223 0.360620 6 C -0.042708 0.005446 0.000148 0.369219 -0.025572 -0.036319 7 H 0.592201 -0.006758 -0.000137 -0.005661 0.000506 -0.000170 8 H -0.006758 0.592201 -0.005661 -0.000137 -0.000009 0.000018 9 H -0.000137 -0.005661 0.606830 0.000001 -0.000133 -0.000157 10 H -0.005661 -0.000137 0.000001 0.606830 -0.002562 -0.001858 11 H 0.000506 -0.000009 -0.000133 -0.002562 0.583397 -0.036783 12 H -0.000170 0.000018 -0.000157 -0.001858 -0.036783 0.605968 13 H -0.000009 0.000506 -0.002562 -0.000133 -0.009863 0.004279 14 H 0.000018 -0.000170 -0.001858 -0.000157 0.004279 -0.008683 15 C -0.000082 -0.000082 -0.000365 -0.000365 0.000002 -0.000008 16 C 0.002309 0.000063 0.005480 -0.037270 0.003783 -0.005205 17 C 0.000063 0.002309 -0.037270 0.005480 0.000220 0.001435 18 H 0.000313 0.000313 0.000090 0.000090 0.000001 -0.000003 19 H -0.000173 0.000019 -0.000193 -0.003932 -0.000230 0.006535 20 H 0.000019 -0.000173 -0.003932 -0.000193 0.000020 -0.000441 21 H -0.000003 -0.000003 -0.000004 -0.000004 0.000000 0.000000 22 O 0.000132 -0.000027 -0.000065 0.000432 -0.000061 0.000069 23 O -0.000027 0.000132 0.000432 -0.000065 0.000001 0.000001 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.001422 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.001422 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343219 0.002649 4 C 0.367223 0.360620 -0.000047 -0.016249 -0.033795 -0.000086 5 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 -0.000086 6 C 0.001518 0.001133 0.000408 0.343219 -0.048107 0.002649 7 H -0.000009 0.000018 -0.000082 0.002309 0.000063 0.000313 8 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 0.000313 9 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 0.000090 10 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 0.000090 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000001 12 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 -0.000003 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000001 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 -0.000003 15 C 0.000002 -0.000008 4.639605 -0.059601 -0.059601 0.358832 16 C 0.000220 0.001435 -0.059601 4.892629 0.331143 0.001235 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892629 0.001235 18 H 0.000001 -0.000003 0.358832 0.001235 0.001235 0.673620 19 H 0.000020 -0.000441 0.006309 0.365725 -0.034798 -0.000527 20 H -0.000230 0.006535 0.006309 -0.034798 0.365725 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069858 22 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.049626 23 O -0.000061 0.000069 0.264797 -0.036360 0.246286 -0.049626 19 20 21 22 23 1 C 0.005960 0.000872 0.000368 0.005344 -0.000935 2 C 0.000872 0.005960 0.000368 -0.000935 0.005344 3 C 0.002838 -0.064674 -0.000444 0.000024 -0.049862 4 C 0.000491 0.000160 0.000014 0.000215 0.002811 5 C 0.000160 0.000491 0.000014 0.002811 0.000215 6 C -0.064674 0.002838 -0.000444 -0.049862 0.000024 7 H -0.000173 0.000019 -0.000003 0.000132 -0.000027 8 H 0.000019 -0.000173 -0.000003 -0.000027 0.000132 9 H -0.000193 -0.003932 -0.000004 -0.000065 0.000432 10 H -0.003932 -0.000193 -0.000004 0.000432 -0.000065 11 H -0.000230 0.000020 0.000000 -0.000061 0.000001 12 H 0.006535 -0.000441 0.000000 0.000069 0.000001 13 H 0.000020 -0.000230 0.000000 0.000001 -0.000061 14 H -0.000441 0.006535 0.000000 0.000001 0.000069 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365725 -0.034798 0.003252 0.246286 -0.036360 17 C -0.034798 0.365725 0.003252 -0.036360 0.246286 18 H -0.000527 -0.000527 -0.069858 -0.049626 -0.049626 19 H 0.627300 -0.005568 0.000260 -0.041649 0.002296 20 H -0.005568 0.627300 0.000260 0.002296 -0.041649 21 H 0.000260 0.000260 0.627351 -0.034085 -0.034085 22 O -0.041649 0.002296 -0.034085 8.247638 -0.048661 23 O 0.002296 -0.041649 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C -0.113997 2 C -0.113997 3 C -0.147984 4 C -0.276459 5 C -0.276459 6 C -0.147984 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.131865 11 H 0.146875 12 H 0.135870 13 H 0.146875 14 H 0.135870 15 C 0.211412 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8810 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7025 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= 5.4139 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066257126D+02 E-N=-2.515053782858D+03 KE= 4.960199761317D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271091 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487952 18 O -0.639410 1.697249 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149505 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272571 33 O -0.377141 1.418578 34 O -0.348714 1.567188 35 O -0.344940 1.574100 36 O -0.325571 2.237085 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612206 40 O -0.257652 2.138168 41 O -0.232181 1.732967 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288848 45 V 0.116761 0.925706 46 V 0.126804 1.647529 47 V 0.139418 1.036994 48 V 0.145294 1.227535 49 V 0.145501 1.326052 50 V 0.161939 1.279272 51 V 0.163583 1.437121 52 V 0.165199 1.462192 53 V 0.184129 1.231465 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720931 57 V 0.211609 1.642417 58 V 0.224739 1.678890 59 V 0.228396 1.345006 60 V 0.238405 2.262706 61 V 0.239835 1.342937 62 V 0.256816 1.671845 63 V 0.284357 1.908816 64 V 0.316901 2.134024 65 V 0.344926 1.940993 66 V 0.412314 2.084161 67 V 0.414580 2.306817 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955138 71 V 0.535601 1.884547 72 V 0.540798 2.627002 73 V 0.559943 2.117037 74 V 0.564685 2.336906 75 V 0.581442 1.864691 76 V 0.596312 2.428202 77 V 0.607634 2.275308 78 V 0.616797 2.488707 79 V 0.637086 2.072865 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258096 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520581 94 V 0.856024 2.398294 95 V 0.857284 2.699940 96 V 0.876614 2.743623 97 V 0.888610 2.396609 98 V 0.889500 2.818867 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964050 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655763 108 V 1.107316 2.604106 109 V 1.108403 2.749576 110 V 1.147202 2.600382 111 V 1.178598 2.470603 112 V 1.195583 2.769835 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671126 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698775 122 V 1.566465 2.836014 123 V 1.618788 2.806168 124 V 1.636166 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707863 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834618 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147533 136 V 1.878027 3.566521 137 V 1.928308 3.416689 138 V 1.957435 3.268097 139 V 1.959291 3.421991 140 V 1.999321 3.447029 141 V 2.013071 3.952873 142 V 2.026601 3.614266 143 V 2.043208 3.410279 144 V 2.045764 3.629242 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626204 149 V 2.218586 3.817088 150 V 2.222345 3.630896 151 V 2.245368 3.718373 152 V 2.250940 3.954304 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676159 156 V 2.364173 3.797312 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454274 3.866001 161 V 2.483784 3.936188 162 V 2.494379 3.967508 163 V 2.546862 4.033788 164 V 2.589886 4.107258 165 V 2.630360 4.334966 166 V 2.667283 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205267 171 V 2.743157 4.380075 172 V 2.819705 4.336331 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937284 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105369 179 V 4.028667 10.807891 180 V 4.182259 10.211086 181 V 4.204136 10.679780 182 V 4.275298 10.184720 183 V 4.293749 10.399079 184 V 4.418463 10.691721 185 V 4.422060 10.511257 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199761317D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d)|C9H12O2|LH3115|20- Feb-2018|0||# opt=noeigen freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,0.12382 0967,0.618026612,0.0174846719|C,0.1238234345,-0.720722155,0.0174946463 |C,0.0186076316,-1.345913657,-1.3540925773|C,-1.287372967,-0.829354961 7,-2.0268990943|C,-1.2873757773,0.7266238012,-2.0269107462|C,0.0186028 91,1.2431972843,-1.3541118824|H,0.1934727458,1.2264226871,0.9151541376 |H,0.1934774731,-1.3291045868,0.9151731841|H,0.0375736484,-2.439161465 8,-1.3200225699|H,0.0375649443,2.336445669,-1.3200581589|H,-2.15212668 26,1.1183736627,-1.482968141|H,-1.352194078,1.1171560162,-3.050471987| H,-2.1521224111,-1.221099802,-1.4829505506|H,-1.3521899224,-1.21990275 35,-3.0504544774|C,3.0952705262,-0.0513516716,-1.1927951418|C,1.186533 0784,0.7255407441,-2.2306719451|C,1.1865358104,-0.8282659252,-2.230660 5191|H,2.9987505728,-0.0513439803,-0.097294862|H,1.0909271082,1.136434 6987,-3.2433705958|H,1.0909309905,-1.2391751375,-3.2433530794|H,4.1544 427995,-0.0513517818,-1.4774570992|O,2.4749677183,1.0924688537,-1.7450 417758|O,2.4749719284,-1.1951823258,-1.7450254369||Version=EM64W-G09Re vD.01|State=1-A|HF=-500.5857096|RMSD=4.117e-009|RMSF=2.690e-005|Dipole =-0.6590047,-0.000001,0.0375864|Quadrupole=-0.695323,-1.3340866,2.0294 096,0.0000117,1.4609141,0.0000265|PG=C01 [X(C9H12O2)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 10 minutes 11.0 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:09:01 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.123820967,0.618026612,0.0174846719 C,0,0.1238234345,-0.720722155,0.0174946463 C,0,0.0186076316,-1.345913657,-1.3540925773 C,0,-1.287372967,-0.8293549617,-2.0268990943 C,0,-1.2873757773,0.7266238012,-2.0269107462 C,0,0.018602891,1.2431972843,-1.3541118824 H,0,0.1934727458,1.2264226871,0.9151541376 H,0,0.1934774731,-1.3291045868,0.9151731841 H,0,0.0375736484,-2.4391614658,-1.3200225699 H,0,0.0375649443,2.336445669,-1.3200581589 H,0,-2.1521266826,1.1183736627,-1.482968141 H,0,-1.352194078,1.1171560162,-3.050471987 H,0,-2.1521224111,-1.221099802,-1.4829505506 H,0,-1.3521899224,-1.2199027535,-3.0504544774 C,0,3.0952705262,-0.0513516716,-1.1927951418 C,0,1.1865330784,0.7255407441,-2.2306719451 C,0,1.1865358104,-0.8282659252,-2.2306605191 H,0,2.9987505728,-0.0513439803,-0.097294862 H,0,1.0909271082,1.1364346987,-3.2433705958 H,0,1.0909309905,-1.2391751375,-3.2433530794 H,0,4.1544427995,-0.0513517818,-1.4774570992 O,0,2.4749677183,1.0924688537,-1.7450417758 O,0,2.4749719284,-1.1951823258,-1.7450254369 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.511 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0866 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.511 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0866 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5573 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(3,17) 1.5493 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.556 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0941 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0974 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5573 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0941 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0974 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.5493 calculate D2E/DX2 analytically ! ! R17 R(15,18) 1.0997 calculate D2E/DX2 analytically ! ! R18 R(15,21) 1.0968 calculate D2E/DX2 analytically ! ! R19 R(15,22) 1.4135 calculate D2E/DX2 analytically ! ! R20 R(15,23) 1.4135 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.5538 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0971 calculate D2E/DX2 analytically ! ! R23 R(16,22) 1.425 calculate D2E/DX2 analytically ! ! R24 R(17,20) 1.0971 calculate D2E/DX2 analytically ! ! R25 R(17,23) 1.425 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 114.4405 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 124.0472 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.5123 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 114.4405 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 124.0472 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.5123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 108.2597 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 112.5825 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 108.8345 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 111.069 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 106.0767 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 109.7826 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.3728 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 109.2239 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.5384 calculate D2E/DX2 analytically ! ! A16 A(5,4,13) 110.98 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.8463 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 106.8328 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.3728 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 110.98 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.8463 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 109.2239 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 109.5384 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 106.8328 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 108.2597 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 112.5825 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.8345 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 111.069 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.0767 calculate D2E/DX2 analytically ! ! A30 A(10,6,16) 109.7826 calculate D2E/DX2 analytically ! ! A31 A(18,15,21) 110.0784 calculate D2E/DX2 analytically ! ! A32 A(18,15,22) 110.5275 calculate D2E/DX2 analytically ! ! A33 A(18,15,23) 110.5275 calculate D2E/DX2 analytically ! ! A34 A(21,15,22) 108.8076 calculate D2E/DX2 analytically ! ! A35 A(21,15,23) 108.8076 calculate D2E/DX2 analytically ! ! A36 A(22,15,23) 108.0349 calculate D2E/DX2 analytically ! ! A37 A(6,16,17) 109.5188 calculate D2E/DX2 analytically ! ! A38 A(6,16,19) 109.3556 calculate D2E/DX2 analytically ! ! A39 A(6,16,22) 113.7505 calculate D2E/DX2 analytically ! ! A40 A(17,16,19) 111.9965 calculate D2E/DX2 analytically ! ! A41 A(17,16,22) 104.9215 calculate D2E/DX2 analytically ! ! A42 A(19,16,22) 107.2744 calculate D2E/DX2 analytically ! ! A43 A(3,17,16) 109.5188 calculate D2E/DX2 analytically ! ! A44 A(3,17,20) 109.3556 calculate D2E/DX2 analytically ! ! A45 A(3,17,23) 113.7505 calculate D2E/DX2 analytically ! ! A46 A(16,17,20) 111.9965 calculate D2E/DX2 analytically ! ! A47 A(16,17,23) 104.9215 calculate D2E/DX2 analytically ! ! A48 A(20,17,23) 107.2744 calculate D2E/DX2 analytically ! ! A49 A(15,22,16) 108.7575 calculate D2E/DX2 analytically ! ! A50 A(15,23,17) 108.7575 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9498 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9498 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 57.7489 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.0752 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -57.1265 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) -122.2999 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,10) 0.8761 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) 122.8247 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -57.7489 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 179.0752 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) 57.1265 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 122.2999 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -0.8761 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) -122.8247 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 54.7007 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,13) -66.9377 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) 176.3722 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 178.7878 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,13) 57.1495 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) -59.5406 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) -61.971 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,13) 176.3907 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) 59.7006 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) -54.2164 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -177.2902 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) 62.8135 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) 62.068 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) -61.0057 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,23) 179.0979 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -177.8495 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 59.0767 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,23) -60.8196 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) -120.5731 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,12) 120.8797 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 120.5731 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(13,4,5,12) -118.5473 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) -120.8797 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) 118.5473 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -54.7007 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,10) -178.7878 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,16) 61.971 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,1) 66.9377 calculate D2E/DX2 analytically ! ! D48 D(11,5,6,10) -57.1495 calculate D2E/DX2 analytically ! ! D49 D(11,5,6,16) -176.3907 calculate D2E/DX2 analytically ! ! D50 D(12,5,6,1) -176.3722 calculate D2E/DX2 analytically ! ! D51 D(12,5,6,10) 59.5406 calculate D2E/DX2 analytically ! ! D52 D(12,5,6,16) -59.7006 calculate D2E/DX2 analytically ! ! D53 D(1,6,16,17) 54.2165 calculate D2E/DX2 analytically ! ! D54 D(1,6,16,19) 177.2902 calculate D2E/DX2 analytically ! ! D55 D(1,6,16,22) -62.8135 calculate D2E/DX2 analytically ! ! D56 D(5,6,16,17) -62.068 calculate D2E/DX2 analytically ! ! D57 D(5,6,16,19) 61.0058 calculate D2E/DX2 analytically ! ! D58 D(5,6,16,22) -179.0979 calculate D2E/DX2 analytically ! ! D59 D(10,6,16,17) 177.8496 calculate D2E/DX2 analytically ! ! D60 D(10,6,16,19) -59.0767 calculate D2E/DX2 analytically ! ! D61 D(10,6,16,22) 60.8196 calculate D2E/DX2 analytically ! ! D62 D(18,15,22,16) -99.5664 calculate D2E/DX2 analytically ! ! D63 D(21,15,22,16) 139.4508 calculate D2E/DX2 analytically ! ! D64 D(23,15,22,16) 21.4773 calculate D2E/DX2 analytically ! ! D65 D(18,15,23,17) 99.5664 calculate D2E/DX2 analytically ! ! D66 D(21,15,23,17) -139.4508 calculate D2E/DX2 analytically ! ! D67 D(22,15,23,17) -21.4774 calculate D2E/DX2 analytically ! ! D68 D(6,16,17,3) 0.0 calculate D2E/DX2 analytically ! ! D69 D(6,16,17,20) 121.4961 calculate D2E/DX2 analytically ! ! D70 D(6,16,17,23) -122.4585 calculate D2E/DX2 analytically ! ! D71 D(19,16,17,3) -121.4962 calculate D2E/DX2 analytically ! ! D72 D(19,16,17,20) 0.0 calculate D2E/DX2 analytically ! ! D73 D(19,16,17,23) 116.0454 calculate D2E/DX2 analytically ! ! D74 D(22,16,17,3) 122.4585 calculate D2E/DX2 analytically ! ! D75 D(22,16,17,20) -116.0454 calculate D2E/DX2 analytically ! ! D76 D(22,16,17,23) 0.0 calculate D2E/DX2 analytically ! ! D77 D(6,16,22,15) 106.8083 calculate D2E/DX2 analytically ! ! D78 D(17,16,22,15) -12.8632 calculate D2E/DX2 analytically ! ! D79 D(19,16,22,15) -132.1249 calculate D2E/DX2 analytically ! ! D80 D(3,17,23,15) -106.8083 calculate D2E/DX2 analytically ! ! D81 D(16,17,23,15) 12.8632 calculate D2E/DX2 analytically ! ! D82 D(20,17,23,15) 132.1249 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 0.123821 0.618027 0.017485 2 6 0 0.123823 -0.720722 0.017495 3 6 0 0.018608 -1.345914 -1.354093 4 6 0 -1.287373 -0.829355 -2.026899 5 6 0 -1.287376 0.726624 -2.026911 6 6 0 0.018603 1.243197 -1.354112 7 1 0 0.193473 1.226423 0.915154 8 1 0 0.193477 -1.329105 0.915173 9 1 0 0.037574 -2.439161 -1.320023 10 1 0 0.037565 2.336446 -1.320058 11 1 0 -2.152127 1.118374 -1.482968 12 1 0 -1.352194 1.117156 -3.050472 13 1 0 -2.152122 -1.221100 -1.482951 14 1 0 -1.352190 -1.219903 -3.050454 15 6 0 3.095271 -0.051352 -1.192795 16 6 0 1.186533 0.725541 -2.230672 17 6 0 1.186536 -0.828266 -2.230661 18 1 0 2.998751 -0.051344 -0.097295 19 1 0 1.090927 1.136435 -3.243371 20 1 0 1.090931 -1.239175 -3.243353 21 1 0 4.154443 -0.051352 -1.477457 22 8 0 2.474968 1.092469 -1.745042 23 8 0 2.474972 -1.195182 -1.745025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338749 0.000000 3 C 2.397781 1.511022 0.000000 4 C 2.875046 2.486528 1.557269 0.000000 5 C 2.486528 2.875046 2.540411 1.555979 0.000000 6 C 1.511022 2.397781 2.589111 2.540411 1.557269 7 H 1.086650 2.145231 3.434672 3.882628 3.331435 8 H 2.145231 1.086650 2.276056 3.331435 3.882628 9 H 3.338078 2.179318 1.093943 2.201507 3.503909 10 H 2.179318 3.338078 3.682565 3.503909 2.201507 11 H 2.771578 3.288406 3.286550 2.199388 1.094137 12 H 3.440946 3.868959 3.289911 2.200184 1.097449 13 H 3.288405 2.771578 2.178130 1.094137 2.199388 14 H 3.868959 3.440946 2.184630 1.097449 2.200184 15 C 3.277554 3.277553 3.341820 4.528640 4.528640 16 C 2.489001 2.876679 2.534436 2.929067 2.482286 17 C 2.876679 2.489001 1.549318 2.482286 2.929067 18 H 2.954057 2.954057 3.483777 4.764402 4.764402 19 H 3.440526 3.875250 3.298681 3.316692 2.702600 20 H 3.875250 3.440526 2.174989 2.702599 3.316691 21 H 4.350728 4.350728 4.335463 5.524539 5.524539 22 O 2.976489 3.452836 3.483139 4.234154 3.790583 23 O 3.452836 2.976489 2.491841 3.790583 4.234154 6 7 8 9 10 6 C 0.000000 7 H 2.276056 0.000000 8 H 3.434672 2.555527 0.000000 9 H 3.682565 4.296141 2.500526 0.000000 10 H 1.093943 2.500526 4.296141 4.775607 0.000000 11 H 2.178130 3.356263 4.152480 4.180597 2.510974 12 H 2.184630 4.257607 4.909138 4.192052 2.532278 13 H 3.286550 4.152480 3.356263 2.510974 4.180597 14 H 3.289911 4.909138 4.257607 2.532277 4.192052 15 C 3.341820 3.807438 3.807438 3.881666 3.881667 16 C 1.549318 3.336656 3.886395 3.487797 2.178155 17 C 2.534436 3.886395 3.336656 2.178155 3.487797 18 H 3.483778 3.244584 3.244583 3.995661 3.995661 19 H 2.174989 4.255214 4.917091 4.194486 2.499746 20 H 3.298680 4.917091 4.255215 2.499746 4.194485 21 H 4.335463 4.800685 4.800685 4.761831 4.761831 22 O 2.491841 3.507108 4.259807 4.312070 2.769300 23 O 3.483139 4.259808 3.507108 2.769300 4.312070 11 12 13 14 15 11 H 0.000000 12 H 1.759819 0.000000 13 H 2.339473 2.926508 0.000000 14 H 2.926508 2.337059 1.759819 0.000000 15 C 5.384017 4.959467 5.384016 4.959467 0.000000 16 C 3.443839 2.696399 3.936384 3.301804 2.307386 17 C 3.936384 3.301804 3.443839 2.696399 2.307386 18 H 5.460757 5.386777 5.460757 5.386777 1.099744 19 H 3.690087 2.450800 4.378860 3.399759 3.103722 20 H 4.378860 3.399759 3.690087 2.450800 3.103722 21 H 6.414133 5.844898 6.414133 5.844898 1.096758 22 O 4.634583 4.043751 5.179889 4.658143 1.413534 23 O 5.179890 4.658143 4.634583 4.043751 1.413534 16 17 18 19 20 16 C 0.000000 17 C 1.553807 0.000000 18 H 2.904992 2.904992 0.000000 19 H 1.097056 2.212413 3.866316 0.000000 20 H 2.212413 1.097056 3.866316 2.375610 0.000000 21 H 3.159016 3.159016 1.800131 3.730203 3.730203 22 O 1.424969 2.363283 2.073096 2.040218 3.097912 23 O 2.363283 1.424969 2.073096 3.097912 2.040218 21 22 23 21 H 0.000000 22 O 2.049528 0.000000 23 O 2.049528 2.287651 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 -0.632218 0.669375 1.479901 2 6 0 -0.632218 -0.669374 1.479901 3 6 0 -0.731375 -1.294555 0.107858 4 6 0 -2.034369 -0.777990 -0.570708 5 6 0 -2.034369 0.777989 -0.570708 6 6 0 -0.731375 1.294555 0.107857 7 1 0 -0.566532 1.277764 2.377874 8 1 0 -0.566532 -1.277763 2.377874 9 1 0 -0.712561 -2.387804 0.142004 10 1 0 -0.712562 2.387804 0.142002 11 1 0 -2.901514 1.169737 -0.030589 12 1 0 -2.094664 1.168529 -1.594543 13 1 0 -2.901514 -1.169737 -0.030588 14 1 0 -2.094664 -1.168530 -1.594542 15 6 0 2.344548 0.000000 0.282756 16 6 0 0.440416 0.776903 -0.763538 17 6 0 0.440416 -0.776903 -0.763538 18 1 0 2.243189 0.000000 1.377819 19 1 0 0.349285 1.187805 -1.776646 20 1 0 0.349285 -1.187805 -1.776646 21 1 0 3.404967 0.000000 0.002776 22 8 0 1.726693 1.143826 -0.272218 23 8 0 1.726693 -1.143826 -0.272218 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0406873 1.1622976 1.0592408 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.194719639049 1.264935070927 2.796607453079 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.194719639049 1.264935070927 2.796607453079 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.194719639049 1.264935070927 2.796607453079 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.194719639049 1.264935070927 2.796607453079 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.194719371932 -1.264933459525 2.796608179595 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.194719371932 -1.264933459525 2.796608179595 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.194719371932 -1.264933459525 2.796608179595 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.194719371932 -1.264933459525 2.796608179595 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -1.382097648791 -2.446355265533 0.203822375677 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -1.382097648791 -2.446355265533 0.203822375677 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -1.382097648791 -2.446355265533 0.203822375677 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -1.382097648791 -2.446355265533 0.203822375677 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -3.844400566296 -1.470187406553 -1.078481398370 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -3.844400566296 -1.470187406553 -1.078481398370 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -3.844400566296 -1.470187406553 -1.078481398370 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -3.844400566296 -1.470187406553 -1.078481398370 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 -3.844400767388 1.470186324090 -1.078482353806 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 C5 Shell 18 SP 3 bf 62 - 65 -3.844400767388 1.470186324090 -1.078482353806 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 C5 Shell 19 SP 1 bf 66 - 69 -3.844400767388 1.470186324090 -1.078482353806 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 -3.844400767388 1.470186324090 -1.078482353806 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 -1.382098105849 2.446355341465 0.203820942903 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 C6 Shell 22 SP 3 bf 77 - 80 -1.382098105849 2.446355341465 0.203820942903 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 C6 Shell 23 SP 1 bf 81 - 84 -1.382098105849 2.446355341465 0.203820942903 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 -1.382098105849 2.446355341465 0.203820942903 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 -1.070590470913 2.414624652302 4.493530087316 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 -1.070590470913 2.414624652302 4.493530087316 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 -1.070589928804 -2.414622020708 4.493531486411 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 -1.070589928804 -2.414622020708 4.493531486411 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 -1.346545379971 -4.512294742938 0.268348254808 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 -1.346545379971 -4.512294742938 0.268348254808 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 -1.346546147510 4.512294860491 0.268345648783 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 -1.346546147510 4.512294860491 0.268345648783 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 -5.483067107723 2.210481748488 -0.057803989636 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 -5.483067107723 2.210481748488 -0.057803989636 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 -3.958341835512 2.208199325752 -3.013249753202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 -3.958341835512 2.208199325752 -3.013249753202 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.483066718748 -2.210482395070 -0.057802418101 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.483066718748 -2.210482395070 -0.057802418101 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.958341657061 -2.208201705610 -3.013248302388 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.958341657061 -2.208201705610 -3.013248302388 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.430553446722 0.000000070543 0.534330787527 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 42 SP 3 bf 108 - 111 4.430553446722 0.000000070543 0.534330787527 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 43 SP 1 bf 112 - 115 4.430553446722 0.000000070543 0.534330787527 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.430553446722 0.000000070543 0.534330787527 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 0.832264944102 1.468134284113 -1.442877769116 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 0.832264944102 1.468134284113 -1.442877769116 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 0.832264944102 1.468134284113 -1.442877769116 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 0.832264944102 1.468134284113 -1.442877769116 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 0.832265006156 -1.468134784378 -1.442877211765 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 C17 Shell 50 SP 3 bf 138 - 141 0.832265006156 -1.468134784378 -1.442877211765 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 C17 Shell 51 SP 1 bf 142 - 145 0.832265006156 -1.468134784378 -1.442877211765 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 0.832265006156 -1.468134784378 -1.442877211765 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 4.239013042067 0.000000091110 2.603700284526 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 4.239013042067 0.000000091110 2.603700284526 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.660053558128 2.244625351270 -3.357374806664 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.660053558128 2.244625351270 -3.357374806664 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.660053095960 -2.244626637965 -3.357373867805 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.660053095960 -2.244626637965 -3.357373867805 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 6.434455969919 0.000000240664 0.005245515225 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 6.434455969919 0.000000240664 0.005245515225 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.262976636984 2.161517119840 -0.514417090139 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 O22 Shell 62 SP 3 bf 161 - 164 3.262976636984 2.161517119840 -0.514417090139 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 O22 Shell 63 SP 1 bf 165 - 168 3.262976636984 2.161517119840 -0.514417090139 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.262976636984 2.161517119840 -0.514417090139 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.262977087279 -2.161517097176 -0.514417181563 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 O23 Shell 66 SP 3 bf 176 - 179 3.262977087279 -2.161517097176 -0.514417181563 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 O23 Shell 67 SP 1 bf 180 - 183 3.262977087279 -2.161517097176 -0.514417181563 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.262977087279 -2.161517097176 -0.514417181563 0.8000000000D+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 674.9066257126 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.99D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex2\ex2_endo_IRCoptminofproduct_B3LYP__+pop_test1.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=164757868. 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) = -500.585709603 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 7.50D+01 3.70D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D+01 7.78D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.26D-01 5.76D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.89D-04 2.18D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 5.61D-07 9.30D-05. 51 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 4.19D-10 2.61D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.41D-13 8.42D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 2.77D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 401 with 72 vectors. Isotropic polarizability for W= 0.000000 88.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 Alpha occ. eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 Alpha occ. eigenvalues -- -10.18134 -1.07900 -0.98864 -0.86326 -0.75195 Alpha occ. eigenvalues -- -0.75089 -0.74210 -0.63941 -0.61384 -0.59422 Alpha occ. eigenvalues -- -0.59284 -0.52868 -0.49917 -0.49711 -0.48278 Alpha occ. eigenvalues -- -0.46344 -0.43817 -0.42541 -0.41012 -0.40008 Alpha occ. eigenvalues -- -0.39243 -0.38053 -0.37714 -0.34871 -0.34494 Alpha occ. eigenvalues -- -0.32557 -0.30906 -0.30232 -0.26194 -0.25765 Alpha occ. eigenvalues -- -0.23218 Alpha virt. eigenvalues -- 0.01747 0.07617 0.09739 0.11676 0.12680 Alpha virt. eigenvalues -- 0.13942 0.14529 0.14550 0.16194 0.16358 Alpha virt. eigenvalues -- 0.16520 0.18413 0.18544 0.19513 0.20679 Alpha virt. eigenvalues -- 0.21161 0.22474 0.22840 0.23841 0.23983 Alpha virt. eigenvalues -- 0.25682 0.28436 0.31690 0.34493 0.41231 Alpha virt. eigenvalues -- 0.41458 0.48269 0.50701 0.52716 0.53560 Alpha virt. eigenvalues -- 0.54080 0.55994 0.56469 0.58144 0.59631 Alpha virt. eigenvalues -- 0.60763 0.61680 0.63709 0.63901 0.65524 Alpha virt. eigenvalues -- 0.68625 0.68655 0.70833 0.73029 0.75259 Alpha virt. eigenvalues -- 0.79419 0.80298 0.81774 0.82567 0.83885 Alpha virt. eigenvalues -- 0.84188 0.85425 0.85602 0.85728 0.87661 Alpha virt. eigenvalues -- 0.88861 0.88950 0.89936 0.91902 0.93155 Alpha virt. eigenvalues -- 0.94839 0.96236 0.96405 0.97722 1.00864 Alpha virt. eigenvalues -- 1.07007 1.10732 1.10840 1.14720 1.17860 Alpha virt. eigenvalues -- 1.19558 1.21593 1.27200 1.28479 1.30088 Alpha virt. eigenvalues -- 1.38527 1.39304 1.47963 1.49597 1.50325 Alpha virt. eigenvalues -- 1.56646 1.61879 1.63617 1.68134 1.70706 Alpha virt. eigenvalues -- 1.70786 1.71253 1.74657 1.74988 1.76173 Alpha virt. eigenvalues -- 1.79894 1.83462 1.85149 1.86530 1.87803 Alpha virt. eigenvalues -- 1.92831 1.95743 1.95929 1.99932 2.01307 Alpha virt. eigenvalues -- 2.02660 2.04321 2.04576 2.05992 2.11050 Alpha virt. eigenvalues -- 2.11796 2.13719 2.21859 2.22234 2.24537 Alpha virt. eigenvalues -- 2.25094 2.28206 2.28517 2.31064 2.36417 Alpha virt. eigenvalues -- 2.41737 2.42058 2.44679 2.45427 2.48378 Alpha virt. eigenvalues -- 2.49438 2.54686 2.58989 2.63036 2.66728 Alpha virt. eigenvalues -- 2.67462 2.69678 2.69986 2.70300 2.74316 Alpha virt. eigenvalues -- 2.81971 2.84354 2.87859 2.88833 2.93728 Alpha virt. eigenvalues -- 2.97039 3.14581 4.02867 4.18226 4.20414 Alpha virt. eigenvalues -- 4.27530 4.29375 4.41846 4.42206 4.56475 Alpha virt. eigenvalues -- 4.57010 4.72382 4.98117 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.14800 -19.14800 -10.27034 -10.23773 -10.23754 1 1 C 1S -0.00001 -0.00001 -0.00005 -0.00012 -0.00020 2 2S 0.00000 -0.00006 -0.00010 -0.00028 -0.00057 3 2PX -0.00003 0.00002 -0.00006 -0.00001 0.00003 4 2PY 0.00000 0.00004 0.00003 0.00007 -0.00006 5 2PZ 0.00002 0.00000 0.00000 0.00016 0.00023 6 3S 0.00009 0.00025 0.00091 0.00003 0.00294 7 3PX 0.00003 0.00003 0.00005 -0.00001 0.00009 8 3PY -0.00002 -0.00005 0.00012 -0.00040 -0.00207 9 3PZ -0.00001 -0.00019 -0.00044 -0.00041 -0.00107 10 4XX -0.00004 -0.00001 -0.00010 -0.00009 -0.00016 11 4YY -0.00003 0.00000 -0.00004 -0.00009 -0.00020 12 4ZZ -0.00002 0.00000 -0.00002 -0.00008 -0.00014 13 4XY -0.00002 0.00000 0.00001 -0.00006 -0.00009 14 4XZ 0.00001 -0.00002 0.00001 -0.00008 -0.00011 15 4YZ 0.00000 -0.00001 -0.00002 -0.00003 0.00007 16 2 C 1S 0.00001 -0.00001 -0.00005 -0.00012 0.00020 17 2S 0.00000 -0.00006 -0.00010 -0.00028 0.00057 18 2PX 0.00003 0.00002 -0.00006 -0.00001 -0.00003 19 2PY 0.00000 -0.00004 -0.00003 -0.00007 -0.00006 20 2PZ -0.00002 0.00000 0.00000 0.00016 -0.00023 21 3S -0.00008 0.00025 0.00091 0.00003 -0.00294 22 3PX -0.00003 0.00003 0.00005 -0.00001 -0.00009 23 3PY -0.00002 0.00005 -0.00012 0.00040 -0.00207 24 3PZ 0.00001 -0.00019 -0.00044 -0.00041 0.00107 25 4XX 0.00004 -0.00001 -0.00010 -0.00009 0.00016 26 4YY 0.00003 0.00000 -0.00004 -0.00009 0.00020 27 4ZZ 0.00002 0.00000 -0.00002 -0.00008 0.00014 28 4XY -0.00002 0.00000 -0.00001 0.00006 -0.00009 29 4XZ -0.00001 -0.00002 0.00001 -0.00008 0.00011 30 4YZ 0.00000 0.00001 0.00002 0.00003 0.00007 31 3 C 1S 0.00001 0.00001 0.00004 0.00138 -0.00137 32 2S 0.00005 0.00006 0.00017 -0.00022 0.00041 33 2PX 0.00004 0.00005 -0.00002 -0.00008 -0.00020 34 2PY 0.00002 0.00001 0.00003 -0.00004 0.00002 35 2PZ 0.00001 0.00001 0.00001 -0.00002 0.00029 36 3S 0.00011 -0.00001 -0.00110 0.00326 -0.00560 37 3PX -0.00018 -0.00030 -0.00020 0.00182 -0.00267 38 3PY -0.00005 -0.00016 -0.00067 0.00046 -0.00144 39 3PZ -0.00006 -0.00027 -0.00051 -0.00050 0.00020 40 4XX 0.00003 0.00000 0.00000 -0.00021 0.00014 41 4YY 0.00003 0.00001 0.00001 -0.00011 0.00020 42 4ZZ 0.00001 0.00002 0.00003 -0.00024 0.00024 43 4XY -0.00002 -0.00003 -0.00004 0.00002 -0.00007 44 4XZ 0.00002 0.00000 -0.00003 0.00006 -0.00006 45 4YZ 0.00000 -0.00001 -0.00003 0.00003 -0.00002 46 4 C 1S 0.00002 0.00002 -0.00002 -0.00007 0.00008 47 2S 0.00011 0.00010 -0.00006 -0.00018 0.00024 48 2PX 0.00003 0.00003 -0.00001 -0.00010 0.00014 49 2PY -0.00001 0.00002 -0.00003 -0.00002 -0.00004 50 2PZ -0.00002 -0.00001 0.00004 0.00008 -0.00003 51 3S -0.00066 -0.00047 0.00016 0.00054 -0.00079 52 3PX -0.00045 -0.00027 0.00025 0.00044 -0.00097 53 3PY -0.00012 0.00007 0.00014 -0.00009 0.00025 54 3PZ 0.00013 0.00002 -0.00002 -0.00038 0.00078 55 4XX 0.00001 0.00001 0.00002 0.00001 0.00000 56 4YY 0.00003 0.00004 -0.00003 -0.00006 0.00009 57 4ZZ 0.00003 0.00005 -0.00001 -0.00006 0.00009 58 4XY 0.00000 0.00002 0.00001 -0.00002 -0.00004 59 4XZ -0.00001 0.00000 0.00002 -0.00003 0.00005 60 4YZ 0.00000 0.00000 0.00001 -0.00002 0.00005 61 5 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00008 62 2S -0.00011 0.00010 -0.00006 -0.00018 -0.00024 63 2PX -0.00003 0.00003 -0.00001 -0.00010 -0.00014 64 2PY -0.00001 -0.00002 0.00003 0.00002 -0.00004 65 2PZ 0.00002 -0.00001 0.00004 0.00008 0.00003 66 3S 0.00066 -0.00048 0.00016 0.00054 0.00079 67 3PX 0.00045 -0.00027 0.00025 0.00044 0.00097 68 3PY -0.00012 -0.00007 -0.00014 0.00009 0.00025 69 3PZ -0.00013 0.00002 -0.00002 -0.00038 -0.00078 70 4XX -0.00001 0.00001 0.00002 0.00001 0.00000 71 4YY -0.00003 0.00004 -0.00003 -0.00006 -0.00009 72 4ZZ -0.00003 0.00005 -0.00001 -0.00006 -0.00009 73 4XY 0.00000 -0.00002 -0.00001 0.00002 -0.00004 74 4XZ 0.00001 0.00000 0.00002 -0.00003 -0.00005 75 4YZ 0.00000 0.00000 -0.00001 0.00002 0.00005 76 6 C 1S -0.00001 0.00001 0.00004 0.00138 0.00137 77 2S -0.00005 0.00006 0.00017 -0.00022 -0.00041 78 2PX -0.00004 0.00005 -0.00002 -0.00008 0.00020 79 2PY 0.00002 -0.00001 -0.00003 0.00004 0.00002 80 2PZ -0.00001 0.00001 0.00001 -0.00002 -0.00029 81 3S -0.00011 -0.00001 -0.00110 0.00326 0.00560 82 3PX 0.00018 -0.00030 -0.00020 0.00182 0.00267 83 3PY -0.00005 0.00017 0.00067 -0.00046 -0.00144 84 3PZ 0.00006 -0.00027 -0.00051 -0.00050 -0.00020 85 4XX -0.00003 0.00000 0.00000 -0.00021 -0.00014 86 4YY -0.00003 0.00001 0.00001 -0.00011 -0.00020 87 4ZZ -0.00001 0.00002 0.00003 -0.00024 -0.00024 88 4XY -0.00002 0.00003 0.00004 -0.00002 -0.00007 89 4XZ -0.00002 0.00000 -0.00003 0.00006 0.00006 90 4YZ 0.00000 0.00001 0.00003 -0.00003 -0.00002 91 7 H 1S 0.00000 0.00000 0.00000 0.00008 0.00008 92 2S -0.00002 0.00008 -0.00001 0.00025 0.00057 93 8 H 1S 0.00000 0.00000 0.00000 0.00008 -0.00008 94 2S 0.00002 0.00008 -0.00001 0.00025 -0.00057 95 9 H 1S 0.00001 0.00001 0.00001 -0.00016 0.00014 96 2S -0.00003 -0.00006 -0.00021 0.00006 0.00002 97 10 H 1S -0.00001 0.00001 0.00001 -0.00016 -0.00014 98 2S 0.00003 -0.00006 -0.00021 0.00006 -0.00002 99 11 H 1S 0.00001 0.00001 0.00002 0.00000 0.00003 100 2S 0.00014 -0.00006 0.00011 0.00041 0.00062 101 12 H 1S -0.00006 0.00004 -0.00003 -0.00005 -0.00012 102 2S -0.00004 0.00003 0.00001 -0.00041 -0.00053 103 13 H 1S -0.00001 0.00001 0.00002 0.00000 -0.00003 104 2S -0.00014 -0.00006 0.00011 0.00041 -0.00062 105 14 H 1S 0.00006 0.00004 -0.00003 -0.00005 0.00012 106 2S 0.00004 0.00003 0.00001 -0.00041 0.00053 107 15 C 1S 0.00000 0.00002 0.99304 0.00006 0.00000 108 2S 0.00000 0.00040 0.04870 -0.00069 0.00000 109 2PX 0.00000 -0.00019 -0.00080 0.00002 0.00000 110 2PY -0.00044 0.00000 0.00000 0.00000 -0.00016 111 2PZ 0.00000 -0.00021 -0.00058 -0.00010 0.00000 112 3S 0.00000 -0.00295 -0.01382 0.00293 0.00000 113 3PX 0.00000 0.00061 0.00078 -0.00182 0.00000 114 3PY 0.00122 0.00000 0.00000 0.00000 -0.00006 115 3PZ 0.00000 0.00072 -0.00013 -0.00027 0.00000 116 4XX 0.00000 0.00009 -0.00874 0.00009 0.00000 117 4YY 0.00000 0.00037 -0.00872 -0.00003 0.00000 118 4ZZ 0.00000 0.00008 -0.00879 -0.00011 0.00000 119 4XY 0.00012 0.00000 0.00000 0.00000 0.00000 120 4XZ 0.00000 0.00007 0.00005 0.00020 0.00000 121 4YZ 0.00015 0.00000 0.00000 0.00000 -0.00004 122 16 C 1S -0.00001 -0.00001 -0.00018 0.70221 0.70257 123 2S -0.00011 0.00017 -0.00039 0.03513 0.03645 124 2PX -0.00026 0.00020 0.00002 0.00041 0.00029 125 2PY -0.00009 0.00010 0.00016 -0.00008 0.00005 126 2PZ -0.00011 0.00007 -0.00002 0.00038 0.00042 127 3S 0.00157 -0.00120 0.00121 -0.01053 -0.02515 128 3PX 0.00142 -0.00074 0.00080 0.00035 0.00035 129 3PY 0.00030 -0.00041 -0.00052 -0.00067 0.00479 130 3PZ 0.00047 -0.00007 0.00087 -0.00144 -0.00404 131 4XX -0.00018 0.00011 0.00012 -0.00611 -0.00583 132 4YY -0.00010 0.00000 -0.00007 -0.00643 -0.00583 133 4ZZ -0.00004 0.00001 -0.00007 -0.00609 -0.00574 134 4XY -0.00006 0.00007 -0.00004 0.00006 -0.00001 135 4XZ -0.00005 0.00004 0.00014 0.00009 0.00008 136 4YZ -0.00002 0.00004 -0.00001 -0.00010 0.00002 137 17 C 1S 0.00001 -0.00001 -0.00018 0.70223 -0.70255 138 2S 0.00011 0.00017 -0.00039 0.03514 -0.03645 139 2PX 0.00026 0.00020 0.00002 0.00041 -0.00029 140 2PY -0.00009 -0.00010 -0.00016 0.00008 0.00005 141 2PZ 0.00011 0.00007 -0.00002 0.00038 -0.00042 142 3S -0.00157 -0.00120 0.00121 -0.01053 0.02515 143 3PX -0.00142 -0.00074 0.00080 0.00035 -0.00035 144 3PY 0.00030 0.00041 0.00052 0.00067 0.00479 145 3PZ -0.00047 -0.00007 0.00087 -0.00144 0.00404 146 4XX 0.00018 0.00011 0.00012 -0.00611 0.00583 147 4YY 0.00010 0.00000 -0.00007 -0.00643 0.00583 148 4ZZ 0.00004 0.00001 -0.00007 -0.00609 0.00574 149 4XY -0.00006 -0.00007 0.00004 -0.00006 -0.00001 150 4XZ 0.00005 0.00004 0.00014 0.00009 -0.00008 151 4YZ -0.00002 -0.00004 0.00001 0.00010 0.00002 152 18 H 1S 0.00000 0.00015 -0.00003 -0.00018 0.00000 153 2S 0.00000 -0.00004 0.00287 -0.00048 0.00000 154 19 H 1S -0.00005 0.00008 0.00006 -0.00019 0.00019 155 2S 0.00002 0.00010 0.00025 0.00155 0.00120 156 20 H 1S 0.00005 0.00008 0.00006 -0.00019 -0.00019 157 2S -0.00002 0.00010 0.00025 0.00155 -0.00120 158 21 H 1S 0.00000 0.00017 -0.00018 -0.00001 0.00000 159 2S 0.00000 0.00010 0.00232 0.00039 0.00000 160 22 O 1S -0.70098 0.70290 -0.00008 -0.00006 -0.00017 161 2S -0.01811 0.01823 -0.00003 -0.00006 -0.00059 162 2PX 0.00024 -0.00023 -0.00010 0.00009 0.00006 163 2PY 0.00059 -0.00056 0.00002 -0.00001 0.00003 164 2PZ -0.00005 0.00008 -0.00005 0.00006 -0.00001 165 3S -0.00953 0.00943 0.00131 0.00086 0.00504 166 3PX 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-0.00002 0.00045 186 4ZZ -0.00584 -0.00581 0.00001 -0.00012 0.00035 187 4XY -0.00001 0.00000 -0.00017 0.00009 -0.00012 188 4XZ 0.00000 -0.00004 -0.00016 -0.00021 0.00028 189 4YZ -0.00002 -0.00002 -0.00022 0.00000 -0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -10.19232 -10.19229 -10.18888 -10.18870 -10.18219 1 1 C 1S -0.00821 0.00867 -0.00103 -0.00086 0.70186 2 2S -0.00022 0.00022 -0.00037 -0.00048 0.03493 3 2PX 0.00003 -0.00002 0.00004 0.00000 0.00006 4 2PY 0.00007 0.00000 0.00009 -0.00004 0.00010 5 2PZ 0.00022 0.00001 0.00012 0.00015 -0.00031 6 3S -0.01109 0.00312 0.00051 0.00287 -0.00733 7 3PX 0.00047 -0.00004 -0.00010 -0.00019 -0.00012 8 3PY 0.00127 0.00053 -0.00035 -0.00147 -0.00031 9 3PZ 0.00658 -0.00145 -0.00061 -0.00139 0.00128 10 4XX 0.00013 -0.00021 -0.00010 -0.00010 -0.00666 11 4YY 0.00012 -0.00011 -0.00008 -0.00013 -0.00654 12 4ZZ 0.00009 -0.00021 -0.00008 -0.00007 -0.00656 13 4XY -0.00002 0.00002 0.00004 0.00005 0.00001 14 4XZ -0.00002 0.00000 0.00007 0.00008 0.00004 15 4YZ 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2S 0.00000 -0.00077 0.00000 0.00000 0.00000 177 2PX -0.00018 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 -0.00636 0.00000 0.00000 0.00002 179 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 180 3S 0.00000 -0.00601 0.00000 -0.00003 -0.00031 181 3PX -0.00156 0.00000 0.00000 0.00000 0.00000 182 3PY 0.00000 -0.02523 0.00000 -0.00010 0.00008 183 3PZ 0.00000 0.00000 0.00039 0.00000 0.00000 184 4XX 0.00000 -0.00010 0.00000 0.00000 0.00000 185 4YY 0.00000 0.00008 0.00000 0.00000 0.00003 186 4ZZ 0.00000 -0.00002 0.00000 0.00000 0.00000 187 4XY -0.00004 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00003 0.00000 0.00000 171 172 173 174 175 171 4ZZ 0.00070 172 4XY 0.00000 0.00149 173 4XZ 0.00000 0.00000 0.00051 174 4YZ 0.00000 0.00000 0.00000 0.00133 175 23 O 1S 0.00000 0.00000 0.00000 0.00000 2.07570 176 2S 0.00000 0.00000 0.00000 0.00000 -0.04133 177 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 178 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 179 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 180 3S 0.00002 0.00000 0.00000 0.00000 -0.04166 181 3PX 0.00000 -0.00004 0.00000 0.00000 0.00000 182 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 184 4XX 0.00000 0.00000 0.00000 0.00000 -0.00055 185 4YY 0.00000 0.00000 0.00000 0.00000 -0.00042 186 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 176 177 178 179 180 176 2S 0.49751 177 2PX 0.00000 0.59357 178 2PY 0.00000 0.00000 0.66305 179 2PZ 0.00000 0.00000 0.00000 0.77395 180 3S 0.45674 0.00000 0.00000 0.00000 0.77606 181 3PX 0.00000 0.17782 0.00000 0.00000 0.00000 182 3PY 0.00000 0.00000 0.21461 0.00000 0.00000 183 3PZ 0.00000 0.00000 0.00000 0.26392 0.00000 184 4XX -0.00029 0.00000 0.00000 0.00000 -0.00132 185 4YY -0.00473 0.00000 0.00000 0.00000 -0.01321 186 4ZZ -0.00506 0.00000 0.00000 0.00000 -0.00727 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 181 182 183 184 185 181 3PX 0.22228 182 3PY 0.00000 0.27957 183 3PZ 0.00000 0.00000 0.36459 184 4XX 0.00000 0.00000 0.00000 0.00111 185 4YY 0.00000 0.00000 0.00000 -0.00010 0.00279 186 4ZZ 0.00000 0.00000 0.00000 -0.00001 -0.00003 187 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 188 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 189 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 189 186 4ZZ 0.00070 187 4XY 0.00000 0.00149 188 4XZ 0.00000 0.00000 0.00051 189 4YZ 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99210 2 2S 0.70555 3 2PX 0.57244 4 2PY 0.76837 5 2PZ 0.71952 6 3S 0.52502 7 3PX 0.42257 8 3PY 0.19649 9 3PZ 0.20269 10 4XX -0.02404 11 4YY 0.00293 12 4ZZ 0.00779 13 4XY 0.00574 14 4XZ 0.00254 15 4YZ 0.01428 16 2 C 1S 1.99210 17 2S 0.70555 18 2PX 0.57244 19 2PY 0.76837 20 2PZ 0.71952 21 3S 0.52502 22 3PX 0.42257 23 3PY 0.19649 24 3PZ 0.20269 25 4XX -0.02404 26 4YY 0.00293 27 4ZZ 0.00779 28 4XY 0.00574 29 4XZ 0.00254 30 4YZ 0.01428 31 3 C 1S 1.99291 32 2S 0.68139 33 2PX 0.68370 34 2PY 0.72317 35 2PZ 0.69257 36 3S 0.58887 37 3PX 0.23186 38 3PY 0.29443 39 3PZ 0.23490 40 4XX -0.00571 41 4YY 0.01097 42 4ZZ -0.00379 43 4XY 0.00546 44 4XZ 0.01077 45 4YZ 0.00647 46 4 C 1S 1.99223 47 2S 0.68010 48 2PX 0.69711 49 2PY 0.68298 50 2PZ 0.71298 51 3S 0.59657 52 3PX 0.29641 53 3PY 0.27492 54 3PZ 0.31778 55 4XX 0.00155 56 4YY -0.00242 57 4ZZ 0.00533 58 4XY 0.00710 59 4XZ 0.00687 60 4YZ 0.00696 61 5 C 1S 1.99223 62 2S 0.68010 63 2PX 0.69711 64 2PY 0.68298 65 2PZ 0.71298 66 3S 0.59657 67 3PX 0.29641 68 3PY 0.27492 69 3PZ 0.31778 70 4XX 0.00155 71 4YY -0.00242 72 4ZZ 0.00533 73 4XY 0.00710 74 4XZ 0.00687 75 4YZ 0.00696 76 6 C 1S 1.99291 77 2S 0.68139 78 2PX 0.68370 79 2PY 0.72317 80 2PZ 0.69257 81 3S 0.58887 82 3PX 0.23186 83 3PY 0.29443 84 3PZ 0.23490 85 4XX -0.00571 86 4YY 0.01097 87 4ZZ -0.00379 88 4XY 0.00546 89 4XZ 0.01077 90 4YZ 0.00647 91 7 H 1S 0.53063 92 2S 0.33829 93 8 H 1S 0.53063 94 2S 0.33829 95 9 H 1S 0.53453 96 2S 0.33361 97 10 H 1S 0.53453 98 2S 0.33361 99 11 H 1S 0.53091 100 2S 0.32221 101 12 H 1S 0.53121 102 2S 0.33293 103 13 H 1S 0.53091 104 2S 0.32221 105 14 H 1S 0.53121 106 2S 0.33293 107 15 C 1S 1.99195 108 2S 0.70945 109 2PX 0.71839 110 2PY 0.53872 111 2PZ 0.73217 112 3S 0.44131 113 3PX 0.23053 114 3PY 0.10518 115 3PZ 0.24303 116 4XX 0.01302 117 4YY 0.00460 118 4ZZ 0.01385 119 4XY 0.01904 120 4XZ 0.00722 121 4YZ 0.02011 122 16 C 1S 1.99261 123 2S 0.69756 124 2PX 0.60435 125 2PY 0.70764 126 2PZ 0.71347 127 3S 0.48199 128 3PX 0.13255 129 3PY 0.23491 130 3PZ 0.25930 131 4XX 0.00637 132 4YY -0.00086 133 4ZZ 0.00668 134 4XY 0.01078 135 4XZ 0.01509 136 4YZ 0.00783 137 17 C 1S 1.99261 138 2S 0.69756 139 2PX 0.60435 140 2PY 0.70764 141 2PZ 0.71347 142 3S 0.48199 143 3PX 0.13255 144 3PY 0.23491 145 3PZ 0.25930 146 4XX 0.00637 147 4YY -0.00086 148 4ZZ 0.00668 149 4XY 0.01078 150 4XZ 0.01509 151 4YZ 0.00783 152 18 H 1S 0.54247 153 2S 0.33106 154 19 H 1S 0.53916 155 2S 0.32744 156 20 H 1S 0.53916 157 2S 0.32744 158 21 H 1S 0.54209 159 2S 0.31911 160 22 O 1S 1.99232 161 2S 0.89334 162 2PX 0.87749 163 2PY 0.96182 164 2PZ 1.07858 165 3S 1.01987 166 3PX 0.47568 167 3PY 0.56538 168 3PZ 0.63507 169 4XX 0.00631 170 4YY -0.00268 171 4ZZ -0.01086 172 4XY 0.00775 173 4XZ 0.00335 174 4YZ 0.00529 175 23 O 1S 1.99232 176 2S 0.89334 177 2PX 0.87749 178 2PY 0.96182 179 2PZ 1.07858 180 3S 1.01987 181 3PX 0.47568 182 3PY 0.56538 183 3PZ 0.63507 184 4XX 0.00631 185 4YY -0.00268 186 4ZZ -0.01086 187 4XY 0.00775 188 4XZ 0.00335 189 4YZ 0.00529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.941697 0.664726 -0.045469 -0.030771 -0.029883 0.360505 2 C 0.664726 4.941697 0.360505 -0.029883 -0.030771 -0.045469 3 C -0.045469 0.360505 5.082384 0.327552 -0.043914 0.008009 4 C -0.030771 -0.029883 0.327552 5.111681 0.351543 -0.043914 5 C -0.029883 -0.030771 -0.043914 0.351543 5.111681 0.327552 6 C 0.360505 -0.045469 0.008009 -0.043914 0.327552 5.082384 7 H 0.367828 -0.047095 0.005446 -0.000116 0.003026 -0.042708 8 H -0.047095 0.367828 -0.042708 0.003026 -0.000116 0.005446 9 H 0.006232 -0.036686 0.369219 -0.036562 0.005288 0.000148 10 H -0.036686 0.006232 0.000148 0.005288 -0.036562 0.369219 11 H -0.004543 0.002201 0.001518 -0.030269 0.367223 -0.025572 12 H 0.005205 0.000968 0.001133 -0.032473 0.360620 -0.036319 13 H 0.002201 -0.004543 -0.025572 0.367222 -0.030269 0.001518 14 H 0.000968 0.005205 -0.036319 0.360620 -0.032473 0.001133 15 C 0.001171 0.001171 0.000408 -0.000047 -0.000047 0.000408 16 C -0.026687 -0.028431 -0.048107 -0.016249 -0.033795 0.343219 17 C -0.028431 -0.026687 0.343219 -0.033795 -0.016249 -0.048107 18 H 0.001422 0.001422 0.002649 -0.000086 -0.000086 0.002649 19 H 0.005960 0.000872 0.002838 0.000491 0.000160 -0.064674 20 H 0.000872 0.005960 -0.064674 0.000160 0.000491 0.002838 21 H 0.000368 0.000368 -0.000444 0.000014 0.000014 -0.000444 22 O 0.005344 -0.000935 0.000024 0.000215 0.002811 -0.049862 23 O -0.000935 0.005344 -0.049862 0.002811 0.000215 0.000024 7 8 9 10 11 12 1 C 0.367828 -0.047095 0.006232 -0.036686 -0.004543 0.005205 2 C -0.047095 0.367828 -0.036686 0.006232 0.002201 0.000968 3 C 0.005446 -0.042708 0.369219 0.000148 0.001518 0.001133 4 C -0.000116 0.003026 -0.036562 0.005288 -0.030269 -0.032473 5 C 0.003026 -0.000116 0.005288 -0.036562 0.367223 0.360620 6 C -0.042708 0.005446 0.000148 0.369219 -0.025572 -0.036319 7 H 0.592201 -0.006758 -0.000137 -0.005661 0.000506 -0.000170 8 H -0.006758 0.592201 -0.005661 -0.000137 -0.000009 0.000018 9 H -0.000137 -0.005661 0.606830 0.000001 -0.000133 -0.000157 10 H -0.005661 -0.000137 0.000001 0.606830 -0.002562 -0.001858 11 H 0.000506 -0.000009 -0.000133 -0.002562 0.583397 -0.036783 12 H -0.000170 0.000018 -0.000157 -0.001858 -0.036783 0.605968 13 H -0.000009 0.000506 -0.002562 -0.000133 -0.009863 0.004279 14 H 0.000018 -0.000170 -0.001858 -0.000157 0.004279 -0.008683 15 C -0.000082 -0.000082 -0.000365 -0.000365 0.000002 -0.000008 16 C 0.002309 0.000063 0.005480 -0.037270 0.003783 -0.005205 17 C 0.000063 0.002309 -0.037270 0.005480 0.000220 0.001435 18 H 0.000313 0.000313 0.000090 0.000090 0.000001 -0.000003 19 H -0.000173 0.000019 -0.000193 -0.003932 -0.000230 0.006535 20 H 0.000019 -0.000173 -0.003932 -0.000193 0.000020 -0.000441 21 H -0.000003 -0.000003 -0.000004 -0.000004 0.000000 0.000000 22 O 0.000132 -0.000027 -0.000065 0.000432 -0.000061 0.000069 23 O -0.000027 0.000132 0.000432 -0.000065 0.000001 0.000001 13 14 15 16 17 18 1 C 0.002201 0.000968 0.001171 -0.026687 -0.028431 0.001422 2 C -0.004543 0.005205 0.001171 -0.028431 -0.026687 0.001422 3 C -0.025572 -0.036319 0.000408 -0.048107 0.343219 0.002649 4 C 0.367222 0.360620 -0.000047 -0.016249 -0.033795 -0.000086 5 C -0.030269 -0.032473 -0.000047 -0.033795 -0.016249 -0.000086 6 C 0.001518 0.001133 0.000408 0.343219 -0.048107 0.002649 7 H -0.000009 0.000018 -0.000082 0.002309 0.000063 0.000313 8 H 0.000506 -0.000170 -0.000082 0.000063 0.002309 0.000313 9 H -0.002562 -0.001858 -0.000365 0.005480 -0.037270 0.000090 10 H -0.000133 -0.000157 -0.000365 -0.037270 0.005480 0.000090 11 H -0.009863 0.004279 0.000002 0.003783 0.000220 0.000001 12 H 0.004279 -0.008683 -0.000008 -0.005205 0.001435 -0.000003 13 H 0.583397 -0.036783 0.000002 0.000220 0.003783 0.000001 14 H -0.036783 0.605968 -0.000008 0.001435 -0.005205 -0.000003 15 C 0.000002 -0.000008 4.639605 -0.059601 -0.059601 0.358832 16 C 0.000220 0.001435 -0.059601 4.892629 0.331143 0.001235 17 C 0.003783 -0.005205 -0.059601 0.331143 4.892629 0.001235 18 H 0.000001 -0.000003 0.358832 0.001235 0.001235 0.673620 19 H 0.000020 -0.000441 0.006309 0.365725 -0.034798 -0.000527 20 H -0.000230 0.006535 0.006309 -0.034798 0.365725 -0.000527 21 H 0.000000 0.000000 0.364983 0.003252 0.003252 -0.069858 22 O 0.000001 0.000001 0.264797 0.246286 -0.036360 -0.049626 23 O -0.000061 0.000069 0.264797 -0.036360 0.246286 -0.049626 19 20 21 22 23 1 C 0.005960 0.000872 0.000368 0.005344 -0.000935 2 C 0.000872 0.005960 0.000368 -0.000935 0.005344 3 C 0.002838 -0.064674 -0.000444 0.000024 -0.049862 4 C 0.000491 0.000160 0.000014 0.000215 0.002811 5 C 0.000160 0.000491 0.000014 0.002811 0.000215 6 C -0.064674 0.002838 -0.000444 -0.049862 0.000024 7 H -0.000173 0.000019 -0.000003 0.000132 -0.000027 8 H 0.000019 -0.000173 -0.000003 -0.000027 0.000132 9 H -0.000193 -0.003932 -0.000004 -0.000065 0.000432 10 H -0.003932 -0.000193 -0.000004 0.000432 -0.000065 11 H -0.000230 0.000020 0.000000 -0.000061 0.000001 12 H 0.006535 -0.000441 0.000000 0.000069 0.000001 13 H 0.000020 -0.000230 0.000000 0.000001 -0.000061 14 H -0.000441 0.006535 0.000000 0.000001 0.000069 15 C 0.006309 0.006309 0.364983 0.264797 0.264797 16 C 0.365725 -0.034798 0.003252 0.246286 -0.036360 17 C -0.034798 0.365725 0.003252 -0.036360 0.246286 18 H -0.000527 -0.000527 -0.069858 -0.049626 -0.049626 19 H 0.627300 -0.005568 0.000260 -0.041649 0.002296 20 H -0.005568 0.627300 0.000260 0.002296 -0.041649 21 H 0.000260 0.000260 0.627351 -0.034085 -0.034085 22 O -0.041649 0.002296 -0.034085 8.247638 -0.048661 23 O 0.002296 -0.041649 -0.034085 -0.048661 8.247638 Mulliken charges: 1 1 C -0.113998 2 C -0.113998 3 C -0.147983 4 C -0.276459 5 C -0.276459 6 C -0.147983 7 H 0.131078 8 H 0.131078 9 H 0.131865 10 H 0.131865 11 H 0.146875 12 H 0.135870 13 H 0.146875 14 H 0.135870 15 C 0.211413 16 C 0.129724 17 C 0.129724 18 H 0.126467 19 H 0.133402 20 H 0.133402 21 H 0.138806 22 O -0.508716 23 O -0.508716 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017080 2 C 0.017080 3 C -0.016118 4 C 0.006286 5 C 0.006286 6 C -0.016118 15 C 0.476685 16 C 0.263126 17 C 0.263126 22 O -0.508716 23 O -0.508716 APT charges: 1 1 C -0.035101 2 C -0.035101 3 C 0.049085 4 C 0.091033 5 C 0.091033 6 C 0.049085 7 H 0.011830 8 H 0.011830 9 H -0.043183 10 H -0.043183 11 H -0.040329 12 H -0.042335 13 H -0.040329 14 H -0.042335 15 C 0.839483 16 C 0.434934 17 C 0.434934 18 H -0.093062 19 H -0.070861 20 H -0.070861 21 H -0.079991 22 O -0.688287 23 O -0.688287 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023270 2 C -0.023270 3 C 0.005902 4 C 0.008369 5 C 0.008369 6 C 0.005902 15 C 0.666430 16 C 0.364072 17 C 0.364072 22 O -0.688287 23 O -0.688287 Electronic spatial extent (au): = 1343.1037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6754 Y= 0.0000 Z= 0.0881 Tot= 1.6777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8811 YY= -66.7229 ZZ= -62.1816 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9525 YY= -1.7944 ZZ= 2.7469 XY= 0.0000 XZ= 1.9487 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 21.3698 YYY= 0.0000 ZZZ= -1.2827 XYY= -6.8158 XXY= 0.0000 XXZ= 3.2842 XZZ= 5.0456 YZZ= 0.0000 YYZ= 1.6155 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -894.7026 YYYY= -445.6100 ZZZZ= -349.6682 XXXY= 0.0000 XXXZ= 5.4138 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.3190 ZZZY= 0.0000 XXYY= -250.0532 XXZZ= -222.8157 YYZZ= -128.5712 XXYZ= 0.0000 YYXZ= -0.8283 ZZXY= 0.0000 N-N= 6.749066257126D+02 E-N=-2.515053780374D+03 KE= 4.960199752430D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.148004 29.025979 2 O -19.147999 29.025868 3 O -10.270338 15.888441 4 O -10.237730 15.886682 5 O -10.237544 15.894772 6 O -10.192321 15.894564 7 O -10.192293 15.885559 8 O -10.188883 15.882878 9 O -10.188703 15.889439 10 O -10.182187 15.875087 11 O -10.181336 15.888670 12 O -1.079004 2.271090 13 O -0.988643 2.734628 14 O -0.863257 1.364114 15 O -0.751948 1.611600 16 O -0.750885 1.498670 17 O -0.742102 1.487953 18 O -0.639410 1.697248 19 O -0.613844 1.655556 20 O -0.594222 1.496208 21 O -0.592836 1.385347 22 O -0.528678 1.004352 23 O -0.499175 1.573286 24 O -0.497108 1.188452 25 O -0.482779 1.455074 26 O -0.463443 1.149506 27 O -0.438168 1.470879 28 O -0.425411 1.185421 29 O -0.410118 1.247951 30 O -0.400080 1.349450 31 O -0.392427 1.552674 32 O -0.380534 1.272571 33 O -0.377141 1.418578 34 O -0.348714 1.567188 35 O -0.344940 1.574099 36 O -0.325571 2.237086 37 O -0.309059 1.459702 38 O -0.302317 1.580023 39 O -0.261941 1.612204 40 O -0.257652 2.138168 41 O -0.232181 1.732969 42 V 0.017470 1.384898 43 V 0.076171 0.907067 44 V 0.097385 1.288847 45 V 0.116761 0.925706 46 V 0.126804 1.647528 47 V 0.139418 1.036994 48 V 0.145294 1.227535 49 V 0.145501 1.326053 50 V 0.161939 1.279272 51 V 0.163583 1.437121 52 V 0.165199 1.462192 53 V 0.184129 1.231465 54 V 0.185444 1.244470 55 V 0.195132 1.330528 56 V 0.206792 1.720930 57 V 0.211609 1.642418 58 V 0.224739 1.678889 59 V 0.228396 1.345006 60 V 0.238405 2.262707 61 V 0.239835 1.342937 62 V 0.256816 1.671846 63 V 0.284357 1.908816 64 V 0.316901 2.134024 65 V 0.344926 1.940992 66 V 0.412314 2.084156 67 V 0.414580 2.306823 68 V 0.482693 1.591793 69 V 0.507010 2.120538 70 V 0.527164 1.955138 71 V 0.535601 1.884548 72 V 0.540798 2.627002 73 V 0.559943 2.117038 74 V 0.564685 2.336906 75 V 0.581442 1.864691 76 V 0.596312 2.428202 77 V 0.607634 2.275309 78 V 0.616797 2.488707 79 V 0.637086 2.072865 80 V 0.639006 2.727390 81 V 0.655241 2.555912 82 V 0.686248 2.595891 83 V 0.686549 2.258097 84 V 0.708335 2.306678 85 V 0.730287 2.110505 86 V 0.752589 2.250409 87 V 0.794190 2.417480 88 V 0.802983 2.483149 89 V 0.817738 2.356044 90 V 0.825673 2.815878 91 V 0.838850 2.570427 92 V 0.841881 2.706109 93 V 0.854249 2.520582 94 V 0.856024 2.398294 95 V 0.857284 2.699939 96 V 0.876614 2.743623 97 V 0.888610 2.396609 98 V 0.889500 2.818866 99 V 0.899358 2.612436 100 V 0.919023 2.545507 101 V 0.931548 2.697233 102 V 0.948392 2.792774 103 V 0.962358 2.762708 104 V 0.964050 2.503741 105 V 0.977223 2.597606 106 V 1.008643 2.595915 107 V 1.070069 2.655762 108 V 1.107316 2.604106 109 V 1.108403 2.749577 110 V 1.147202 2.600382 111 V 1.178598 2.470603 112 V 1.195583 2.769835 113 V 1.215934 2.252885 114 V 1.272005 2.385673 115 V 1.284792 2.421369 116 V 1.300879 2.671126 117 V 1.385274 2.960369 118 V 1.393039 2.854087 119 V 1.479626 2.625837 120 V 1.495971 2.645313 121 V 1.503248 2.698776 122 V 1.566465 2.836014 123 V 1.618788 2.806168 124 V 1.636166 2.820496 125 V 1.681341 2.894474 126 V 1.707063 3.007276 127 V 1.707863 2.953002 128 V 1.712531 3.023378 129 V 1.746573 3.099277 130 V 1.749883 3.004563 131 V 1.761733 3.038214 132 V 1.798944 3.075328 133 V 1.834618 3.160424 134 V 1.851491 3.053067 135 V 1.865302 3.147534 136 V 1.878027 3.566520 137 V 1.928308 3.416689 138 V 1.957435 3.268097 139 V 1.959291 3.421991 140 V 1.999321 3.447028 141 V 2.013071 3.952874 142 V 2.026601 3.614266 143 V 2.043208 3.410278 144 V 2.045764 3.629242 145 V 2.059921 3.704475 146 V 2.110503 3.472697 147 V 2.117960 3.452021 148 V 2.137187 3.626204 149 V 2.218586 3.817088 150 V 2.222345 3.630896 151 V 2.245368 3.718373 152 V 2.250940 3.954305 153 V 2.282065 3.635578 154 V 2.285167 3.656072 155 V 2.310644 3.676159 156 V 2.364173 3.797313 157 V 2.417372 3.754904 158 V 2.420579 3.906936 159 V 2.446787 3.920772 160 V 2.454274 3.866001 161 V 2.483784 3.936188 162 V 2.494379 3.967508 163 V 2.546862 4.033788 164 V 2.589886 4.107258 165 V 2.630360 4.334966 166 V 2.667283 4.166695 167 V 2.674616 4.225479 168 V 2.696778 4.184090 169 V 2.699856 4.172212 170 V 2.702999 4.205267 171 V 2.743157 4.380075 172 V 2.819705 4.336331 173 V 2.843540 4.520621 174 V 2.878589 4.677369 175 V 2.888331 4.567136 176 V 2.937284 4.677535 177 V 2.970389 4.504518 178 V 3.145814 5.105369 179 V 4.028667 10.807890 180 V 4.182259 10.211086 181 V 4.204136 10.679780 182 V 4.275298 10.184721 183 V 4.293749 10.399078 184 V 4.418463 10.691721 185 V 4.422060 10.511257 186 V 4.564749 10.565205 187 V 4.570098 10.684283 188 V 4.723816 11.154863 189 V 4.981174 11.893041 Total kinetic energy from orbitals= 4.960199752430D+02 Exact polarizability: 91.661 0.000 87.263 4.524 0.000 85.071 Approx polarizability: 121.204 0.000 141.886 5.895 0.000 125.786 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 --- -5.8818 -0.0010 -0.0004 -0.0004 8.7551 9.7015 Low frequencies --- 82.0109 179.8717 221.6564 Diagonal vibrational polarizability: 11.8385763 3.6653112 7.4609684 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 -- 82.0107 179.8671 221.6559 Red. masses -- 4.7992 2.3097 1.8454 Frc consts -- 0.0190 0.0440 0.0534 IR Inten -- 0.0565 6.1521 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 -0.03 0.07 0.00 -0.02 -0.03 -0.07 0.02 2 6 0.06 0.12 0.03 0.07 0.00 -0.02 0.03 -0.07 -0.02 3 6 0.06 0.03 0.07 0.03 0.00 -0.02 0.00 -0.01 -0.04 4 6 0.00 -0.07 0.11 -0.01 0.00 0.05 -0.08 0.00 0.13 5 6 0.00 -0.07 -0.11 -0.01 0.00 0.05 0.08 0.00 -0.13 6 6 -0.06 0.03 -0.07 0.03 0.00 -0.02 0.00 -0.01 0.04 7 1 -0.10 0.17 -0.07 0.10 0.00 -0.02 -0.04 -0.09 0.04 8 1 0.10 0.17 0.07 0.10 0.00 -0.02 0.04 -0.09 -0.04 9 1 0.12 0.04 0.13 0.03 0.00 -0.02 0.01 -0.01 -0.08 10 1 -0.12 0.04 -0.13 0.03 0.00 -0.02 -0.01 -0.01 0.08 11 1 -0.05 0.00 -0.25 0.02 0.00 0.09 -0.01 0.19 -0.42 12 1 0.10 -0.22 -0.17 -0.06 0.00 0.05 0.38 -0.17 -0.22 13 1 0.05 0.00 0.25 0.02 0.00 0.09 0.01 0.19 0.42 14 1 -0.10 -0.22 0.17 -0.06 0.00 0.05 -0.38 -0.17 0.22 15 6 0.00 -0.15 0.00 -0.19 0.00 0.21 0.00 0.03 0.00 16 6 0.03 0.04 0.05 0.00 0.00 -0.05 0.01 0.04 0.02 17 6 -0.03 0.04 -0.05 0.00 0.00 -0.05 -0.01 0.04 -0.02 18 1 0.00 -0.40 0.00 -0.64 0.00 0.16 0.00 0.07 0.00 19 1 0.18 0.10 0.05 0.00 0.02 -0.04 -0.03 0.06 0.03 20 1 -0.18 0.10 -0.05 0.00 -0.02 -0.04 0.03 0.06 -0.03 21 1 0.00 -0.06 0.00 -0.09 0.00 0.62 0.00 -0.01 0.00 22 8 -0.04 -0.03 0.28 0.02 -0.02 -0.07 0.03 0.02 -0.05 23 8 0.04 -0.03 -0.28 0.02 0.02 -0.07 -0.03 0.02 0.05 4 5 6 A A A Frequencies -- 223.0786 340.8102 349.4032 Red. masses -- 4.2793 4.5558 2.5006 Frc consts -- 0.1255 0.3118 0.1799 IR Inten -- 5.9133 0.1465 1.0231 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.00 -0.12 0.04 -0.06 -0.03 0.12 0.00 0.07 2 6 0.20 0.00 -0.12 -0.04 -0.06 0.03 0.12 0.00 0.07 3 6 -0.02 0.00 -0.11 -0.06 -0.05 0.04 -0.03 0.00 0.07 4 6 -0.09 0.00 0.04 -0.04 0.16 0.04 0.09 0.00 -0.13 5 6 -0.09 0.00 0.04 0.04 0.16 -0.04 0.09 0.00 -0.13 6 6 -0.02 0.00 -0.11 0.06 -0.05 -0.04 -0.03 0.00 0.07 7 1 0.44 0.00 -0.14 0.09 -0.03 -0.05 0.37 0.00 0.05 8 1 0.44 0.00 -0.14 -0.09 -0.03 0.05 0.37 0.00 0.05 9 1 -0.02 0.00 -0.12 -0.29 -0.06 0.03 -0.04 0.00 0.08 10 1 -0.02 0.00 -0.12 0.29 -0.06 -0.03 -0.04 0.00 0.08 11 1 -0.02 0.00 0.14 0.04 0.26 -0.12 -0.05 0.00 -0.35 12 1 -0.21 0.00 0.05 0.16 0.12 -0.06 0.34 0.00 -0.15 13 1 -0.02 0.00 0.14 -0.04 0.26 0.12 -0.05 0.00 -0.35 14 1 -0.21 0.00 0.05 -0.16 0.12 0.06 0.34 0.00 -0.15 15 6 0.01 0.00 0.04 0.00 0.12 0.00 -0.08 0.00 -0.02 16 6 0.00 0.00 -0.06 -0.06 -0.18 -0.05 -0.08 0.01 0.04 17 6 0.00 0.00 -0.06 0.06 -0.18 0.05 -0.08 -0.01 0.04 18 1 0.25 0.00 0.06 0.00 0.02 0.00 -0.07 0.00 -0.02 19 1 0.14 0.01 -0.07 -0.05 -0.27 -0.09 -0.12 0.00 0.04 20 1 0.14 -0.01 -0.07 0.05 -0.27 0.09 -0.12 0.00 0.04 21 1 -0.04 0.00 -0.18 0.00 0.32 0.00 -0.08 0.00 -0.02 22 8 -0.10 0.02 0.20 -0.21 0.04 0.10 -0.07 0.00 -0.01 23 8 -0.10 -0.02 0.20 0.21 0.04 -0.10 -0.07 0.00 -0.01 7 8 9 A A A Frequencies -- 408.3576 482.8100 568.3996 Red. masses -- 4.3969 3.6530 4.1833 Frc consts -- 0.4320 0.5017 0.7963 IR Inten -- 0.3751 1.2704 1.0320 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.03 -0.05 -0.03 0.00 0.00 0.14 0.16 0.14 2 6 -0.26 -0.03 0.05 -0.03 0.00 0.00 -0.14 0.16 -0.14 3 6 -0.13 -0.05 0.05 0.15 -0.02 -0.01 0.03 0.05 -0.16 4 6 -0.09 -0.12 -0.01 0.19 -0.01 0.07 -0.04 -0.08 -0.04 5 6 0.09 -0.12 0.01 0.19 0.01 0.07 0.04 -0.08 0.04 6 6 0.13 -0.05 -0.05 0.15 0.02 -0.01 -0.03 0.05 0.16 7 1 0.52 0.00 -0.09 -0.49 0.00 0.03 0.29 0.03 0.22 8 1 -0.52 0.00 0.09 -0.49 0.00 0.03 -0.29 0.03 -0.22 9 1 -0.01 -0.05 0.04 0.22 -0.01 -0.01 0.06 0.06 0.05 10 1 0.01 -0.05 -0.04 0.22 0.01 -0.01 -0.06 0.06 -0.05 11 1 0.15 -0.06 0.06 0.18 -0.02 0.08 -0.10 -0.07 -0.19 12 1 0.05 -0.12 0.02 0.14 -0.02 0.06 0.30 -0.09 0.03 13 1 -0.15 -0.06 -0.06 0.18 0.02 0.08 0.10 -0.07 0.19 14 1 -0.05 -0.12 -0.02 0.14 0.02 0.06 -0.30 -0.09 -0.03 15 6 0.00 0.04 0.00 -0.12 0.00 -0.04 0.00 0.00 0.00 16 6 0.08 0.07 -0.05 -0.03 0.00 -0.10 -0.09 -0.04 0.08 17 6 -0.08 0.07 0.05 -0.03 0.00 -0.10 0.09 -0.04 -0.08 18 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 19 1 0.15 0.04 -0.06 -0.04 0.04 -0.09 -0.21 0.03 0.12 20 1 -0.15 0.04 0.06 -0.04 -0.04 -0.09 0.21 0.03 -0.12 21 1 0.00 -0.02 0.00 -0.14 0.00 -0.15 0.00 0.13 0.00 22 8 0.05 0.10 0.06 -0.16 0.01 0.05 -0.10 -0.07 -0.03 23 8 -0.05 0.10 -0.06 -0.16 -0.01 0.05 0.10 -0.07 0.03 10 11 12 A A A Frequencies -- 641.3393 652.8397 733.9138 Red. masses -- 5.7697 4.1347 1.7529 Frc consts -- 1.3982 1.0383 0.5563 IR Inten -- 1.0191 0.0465 38.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.23 0.16 -0.10 -0.07 -0.13 0.00 0.03 2 6 0.04 0.01 0.23 -0.16 -0.10 0.07 -0.13 0.00 0.03 3 6 0.02 0.30 0.00 0.15 0.07 0.03 -0.01 0.03 -0.01 4 6 -0.12 0.04 -0.07 0.17 0.08 0.08 0.07 0.01 0.03 5 6 -0.12 -0.04 -0.07 -0.17 0.08 -0.08 0.07 -0.01 0.03 6 6 0.02 -0.30 0.00 -0.15 0.07 -0.03 -0.01 -0.03 -0.01 7 1 -0.23 0.22 0.10 0.38 -0.09 -0.10 0.66 0.03 -0.05 8 1 -0.23 -0.22 0.10 -0.38 -0.09 0.10 0.66 -0.03 -0.05 9 1 0.06 0.30 -0.04 0.13 0.06 -0.16 -0.01 0.03 -0.01 10 1 0.06 -0.30 -0.04 -0.13 0.06 0.16 -0.01 -0.03 -0.01 11 1 -0.09 0.09 -0.11 -0.28 -0.01 -0.19 0.09 -0.06 0.11 12 1 0.04 0.03 -0.05 -0.12 -0.02 -0.12 -0.03 0.01 0.05 13 1 -0.09 -0.09 -0.11 0.28 -0.01 0.19 0.09 0.06 0.11 14 1 0.04 -0.03 -0.05 0.12 -0.02 0.12 -0.03 -0.01 0.05 15 6 0.00 0.00 0.01 0.00 -0.08 0.00 -0.03 0.00 -0.03 16 6 0.08 -0.05 -0.19 -0.06 0.09 -0.06 0.04 0.01 -0.05 17 6 0.08 0.05 -0.19 0.06 0.09 0.06 0.04 -0.01 -0.05 18 1 0.02 0.00 0.01 0.00 -0.04 0.00 -0.06 0.00 -0.03 19 1 0.07 0.17 -0.10 0.00 0.05 -0.08 0.02 0.05 -0.03 20 1 0.07 -0.17 -0.10 0.00 0.05 0.08 0.02 -0.05 -0.03 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 22 8 -0.01 0.01 0.03 -0.04 -0.07 -0.03 0.00 0.06 0.01 23 8 -0.01 -0.01 0.03 0.04 -0.07 0.03 0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 744.3300 791.6757 812.5852 Red. masses -- 7.1266 2.1583 4.8431 Frc consts -- 2.3263 0.7970 1.8841 IR Inten -- 3.8490 4.4203 6.3664 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.01 -0.02 0.00 0.01 -0.05 -0.04 -0.08 2 6 0.08 0.00 0.01 -0.02 0.00 0.01 0.05 -0.04 0.08 3 6 -0.02 -0.05 0.02 -0.05 -0.10 0.05 -0.06 0.04 0.03 4 6 -0.06 0.00 -0.02 -0.02 -0.02 0.07 -0.17 -0.05 -0.05 5 6 -0.06 0.00 -0.02 -0.02 0.02 0.07 0.17 -0.05 0.05 6 6 -0.02 0.05 0.02 -0.05 0.10 0.05 0.06 0.04 -0.03 7 1 -0.36 -0.03 0.06 0.02 -0.07 0.05 -0.18 0.04 -0.13 8 1 -0.36 0.03 0.06 0.02 0.07 0.05 0.18 0.04 0.13 9 1 -0.13 -0.05 0.08 -0.09 -0.10 0.11 0.20 0.05 -0.10 10 1 -0.13 0.05 0.08 -0.09 0.10 0.11 -0.20 0.05 0.10 11 1 -0.08 0.02 -0.07 -0.19 0.20 -0.32 0.29 0.05 0.18 12 1 -0.01 -0.01 -0.03 0.31 -0.24 -0.05 0.06 0.03 0.09 13 1 -0.08 -0.02 -0.07 -0.19 -0.20 -0.32 -0.29 0.05 -0.18 14 1 -0.01 0.01 -0.03 0.31 0.24 -0.05 -0.06 0.03 -0.09 15 6 -0.15 0.00 -0.13 0.04 0.00 0.03 0.00 -0.03 0.00 16 6 0.08 0.14 0.03 0.02 0.08 -0.15 -0.03 0.20 -0.09 17 6 0.08 -0.14 0.03 0.02 -0.08 -0.15 0.03 0.20 0.09 18 1 -0.40 0.00 -0.18 0.09 0.00 0.04 0.00 0.03 0.00 19 1 0.00 0.01 -0.02 0.11 0.23 -0.09 -0.06 0.23 -0.09 20 1 0.00 -0.01 -0.02 0.11 -0.23 -0.09 0.06 0.23 0.09 21 1 -0.12 0.00 0.04 0.04 0.00 0.00 0.00 0.30 0.00 22 8 0.05 0.40 0.03 0.02 -0.03 0.02 -0.18 -0.14 -0.04 23 8 0.05 -0.40 0.03 0.02 0.03 0.02 0.18 -0.14 0.04 16 17 18 A A A Frequencies -- 834.7069 859.3933 865.8220 Red. masses -- 2.1907 2.7231 2.1319 Frc consts -- 0.8993 1.1850 0.9416 IR Inten -- 0.1417 4.1445 9.1979 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.10 0.02 0.04 -0.13 0.04 0.00 0.00 2 6 0.00 0.01 -0.10 -0.02 0.04 0.13 0.04 0.00 0.00 3 6 -0.03 0.12 -0.02 0.06 -0.15 0.01 -0.11 0.03 0.00 4 6 0.02 0.09 0.11 -0.03 0.05 -0.01 0.10 0.13 0.00 5 6 0.02 -0.09 0.11 0.03 0.05 0.01 0.10 -0.13 0.00 6 6 -0.03 -0.12 -0.02 -0.06 -0.15 -0.01 -0.11 -0.03 0.00 7 1 -0.04 0.02 -0.12 0.12 0.30 -0.32 -0.19 0.03 -0.01 8 1 -0.04 -0.02 -0.12 -0.12 0.30 0.32 -0.19 -0.03 -0.01 9 1 -0.08 0.12 -0.11 0.06 -0.15 0.00 -0.45 0.03 0.01 10 1 -0.08 -0.12 -0.11 -0.06 -0.15 0.00 -0.45 -0.03 0.01 11 1 -0.04 0.24 -0.23 0.09 0.12 0.06 0.11 -0.34 0.17 12 1 0.37 -0.35 -0.02 0.08 0.14 0.05 -0.08 0.06 0.09 13 1 -0.04 -0.24 -0.23 -0.09 0.12 -0.06 0.11 0.34 0.17 14 1 0.37 0.35 -0.02 -0.08 0.14 -0.05 -0.08 -0.06 0.09 15 6 0.00 0.00 -0.01 0.00 0.02 0.00 0.02 0.00 0.02 16 6 0.00 -0.06 0.07 -0.06 0.01 0.16 -0.02 0.08 -0.03 17 6 0.00 0.06 0.07 0.06 0.01 -0.16 -0.02 -0.08 -0.03 18 1 -0.05 0.00 -0.01 0.00 -0.01 0.00 0.06 0.00 0.02 19 1 -0.05 -0.13 0.05 -0.15 0.23 0.26 0.02 0.17 0.00 20 1 -0.05 0.13 0.05 0.15 0.23 -0.26 0.02 -0.17 0.00 21 1 0.00 0.00 0.02 0.00 0.03 0.00 0.02 0.00 0.00 22 8 0.00 0.03 -0.01 0.02 -0.01 -0.02 0.02 -0.02 0.00 23 8 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.02 0.02 0.00 19 20 21 A A A Frequencies -- 916.2201 959.8044 971.3697 Red. masses -- 2.3683 2.3706 1.3479 Frc consts -- 1.1714 1.2867 0.7493 IR Inten -- 12.2335 0.0114 0.7733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 0.04 0.15 -0.11 0.00 0.03 2 6 0.01 -0.02 -0.01 0.01 -0.04 0.15 0.11 0.00 -0.03 3 6 -0.10 0.06 0.03 -0.02 -0.11 -0.13 0.02 0.00 0.01 4 6 0.04 -0.02 0.12 0.01 0.07 0.02 -0.02 0.00 0.00 5 6 -0.04 -0.02 -0.12 0.01 -0.07 0.02 0.02 0.00 0.00 6 6 0.10 0.06 -0.03 -0.02 0.11 -0.13 -0.02 0.00 -0.01 7 1 0.08 -0.08 0.05 0.00 0.04 0.17 0.69 -0.04 0.00 8 1 -0.08 -0.08 -0.05 0.00 -0.04 0.17 -0.69 -0.04 0.00 9 1 -0.26 0.06 0.03 -0.10 -0.12 -0.41 0.06 0.00 0.04 10 1 0.26 0.06 -0.03 -0.10 0.12 -0.41 -0.06 0.00 -0.04 11 1 0.09 -0.10 0.15 0.00 0.00 -0.06 0.06 0.02 0.05 12 1 -0.42 -0.12 -0.13 -0.06 -0.30 -0.07 -0.03 0.02 0.01 13 1 -0.09 -0.10 -0.15 0.00 0.00 -0.06 -0.06 0.02 -0.05 14 1 0.42 -0.12 0.13 -0.06 0.30 -0.07 0.03 0.02 -0.01 15 6 0.00 0.12 0.00 -0.01 0.00 -0.01 0.00 -0.02 0.00 16 6 0.00 0.00 0.13 0.02 -0.05 0.02 0.00 0.00 -0.01 17 6 0.00 0.00 -0.13 0.02 0.05 0.02 0.00 0.00 0.01 18 1 0.00 0.06 0.00 -0.04 0.00 -0.02 0.00 0.00 0.00 19 1 0.00 0.17 0.20 0.11 -0.30 -0.10 0.00 -0.02 -0.02 20 1 0.00 0.17 -0.20 0.11 0.30 -0.10 0.00 -0.02 0.02 21 1 0.00 0.25 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 22 8 -0.02 -0.06 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 23 8 0.02 -0.06 0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 22 23 24 A A A Frequencies -- 997.5417 999.6204 1003.2435 Red. masses -- 3.1320 4.9522 2.1892 Frc consts -- 1.8363 2.9155 1.2982 IR Inten -- 52.1195 9.9722 3.6459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.06 0.01 0.01 0.02 0.06 0.01 0.13 2 6 0.02 -0.02 0.06 0.01 -0.01 0.02 -0.06 0.01 -0.13 3 6 0.05 0.05 -0.02 -0.07 -0.01 -0.02 0.09 -0.08 0.08 4 6 0.00 -0.01 -0.08 0.07 -0.07 0.02 -0.04 0.05 0.05 5 6 0.00 -0.01 0.08 0.07 0.07 0.02 0.04 0.05 -0.05 6 6 -0.05 0.05 0.02 -0.07 0.01 -0.02 -0.09 -0.08 -0.08 7 1 0.08 0.05 -0.11 -0.07 0.04 0.00 -0.10 -0.17 0.26 8 1 -0.08 0.05 0.11 -0.07 -0.04 0.00 0.10 -0.17 -0.26 9 1 0.17 0.05 -0.12 0.17 0.00 -0.14 0.32 -0.07 0.27 10 1 -0.17 0.05 0.12 0.17 0.00 -0.14 -0.32 -0.07 -0.27 11 1 -0.14 -0.01 -0.14 -0.01 -0.11 0.01 0.22 0.14 0.17 12 1 0.25 0.02 0.08 0.07 0.16 0.05 -0.12 0.14 -0.01 13 1 0.14 -0.01 0.14 -0.01 0.11 0.01 -0.22 0.14 -0.17 14 1 -0.25 0.02 -0.08 0.07 -0.16 0.05 0.12 0.14 0.01 15 6 0.00 0.29 0.00 0.26 0.00 0.20 0.00 0.07 0.00 16 6 0.11 -0.05 0.00 -0.22 -0.13 -0.11 0.02 0.02 -0.01 17 6 -0.11 -0.05 0.00 -0.22 0.13 -0.11 -0.02 0.02 0.01 18 1 0.00 0.16 0.00 0.18 0.00 0.19 0.00 0.03 0.00 19 1 0.39 -0.01 0.00 -0.27 -0.19 -0.13 0.13 0.05 -0.01 20 1 -0.39 -0.01 0.00 -0.27 0.19 -0.13 -0.13 0.05 0.01 21 1 0.00 0.37 0.00 0.28 0.00 0.25 0.00 0.11 0.00 22 8 0.05 -0.11 0.04 0.05 0.15 -0.01 0.02 -0.04 0.01 23 8 -0.05 -0.11 -0.04 0.05 -0.15 -0.01 -0.02 -0.04 -0.01 25 26 27 A A A Frequencies -- 1035.0225 1050.6205 1055.8820 Red. masses -- 3.8594 2.7355 2.4473 Frc consts -- 2.4359 1.7790 1.6076 IR Inten -- 0.7103 7.1455 8.9825 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.08 -0.03 0.00 0.01 -0.01 -0.01 -0.05 2 6 -0.03 -0.09 0.08 -0.03 0.00 0.01 -0.01 0.01 -0.05 3 6 0.10 0.21 0.05 0.16 0.00 -0.02 0.04 -0.05 0.12 4 6 -0.14 -0.03 -0.01 -0.06 0.13 -0.04 -0.04 0.15 -0.03 5 6 0.14 -0.03 0.01 -0.06 -0.13 -0.04 -0.04 -0.15 -0.03 6 6 -0.10 0.21 -0.05 0.16 0.00 -0.02 0.04 0.05 0.12 7 1 -0.04 -0.18 -0.01 0.13 0.02 -0.02 0.04 -0.26 0.10 8 1 0.04 -0.18 0.01 0.13 -0.02 -0.02 0.04 0.26 0.10 9 1 0.26 0.22 0.16 0.14 0.00 -0.06 0.15 -0.04 0.12 10 1 -0.26 0.22 -0.16 0.14 0.00 -0.06 0.15 0.04 0.12 11 1 0.25 0.01 0.15 0.06 0.07 -0.01 -0.21 -0.45 -0.08 12 1 -0.05 0.02 0.04 -0.17 -0.37 -0.12 -0.06 -0.05 0.02 13 1 -0.25 0.01 -0.15 0.06 -0.07 -0.01 -0.21 0.45 -0.08 14 1 0.05 0.02 -0.04 -0.17 0.37 -0.12 -0.06 0.05 0.02 15 6 0.00 -0.02 0.00 0.05 0.00 0.06 0.01 0.00 0.00 16 6 -0.10 -0.11 0.10 -0.13 0.10 0.02 0.06 -0.11 -0.05 17 6 0.10 -0.11 -0.10 -0.13 -0.10 0.02 0.06 0.11 -0.05 18 1 0.00 -0.08 0.00 0.13 0.00 0.07 -0.04 0.00 0.00 19 1 -0.11 -0.27 0.04 -0.20 0.36 0.13 -0.01 -0.22 -0.09 20 1 0.11 -0.27 -0.04 -0.20 -0.36 0.13 -0.01 0.22 -0.09 21 1 0.00 -0.20 0.00 0.04 0.00 0.00 0.02 0.00 0.05 22 8 0.04 0.04 0.01 0.02 0.02 0.00 -0.02 0.02 0.00 23 8 -0.04 0.04 -0.01 0.02 -0.02 0.00 -0.02 -0.02 0.00 28 29 30 A A A Frequencies -- 1108.7001 1114.8397 1140.4479 Red. masses -- 6.9741 1.7387 2.7903 Frc consts -- 5.0509 1.2732 2.1382 IR Inten -- 18.0128 0.1834 165.7579 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.03 0.01 0.03 -0.01 -0.01 0.00 0.00 2 6 -0.03 0.00 0.03 -0.01 0.03 0.01 -0.01 0.00 0.00 3 6 0.06 0.02 0.01 0.03 -0.01 -0.11 0.03 0.00 0.00 4 6 0.01 0.02 0.00 -0.05 0.00 0.11 -0.01 0.00 -0.01 5 6 -0.01 0.02 0.00 0.05 0.00 -0.11 -0.01 0.00 -0.01 6 6 -0.06 0.02 -0.01 -0.03 -0.01 0.11 0.03 0.00 0.00 7 1 -0.02 -0.07 0.02 -0.01 0.18 -0.11 0.02 0.03 -0.02 8 1 0.02 -0.07 -0.02 0.01 0.18 0.11 0.02 -0.03 -0.02 9 1 0.25 0.02 -0.03 0.17 -0.02 -0.44 -0.23 0.00 0.19 10 1 -0.25 0.02 0.03 -0.17 -0.02 0.44 -0.23 0.00 0.19 11 1 -0.04 -0.04 -0.01 0.17 -0.13 0.18 0.07 0.14 0.03 12 1 0.00 0.05 0.01 -0.26 0.10 -0.05 -0.03 -0.02 -0.02 13 1 0.04 -0.04 0.01 -0.17 -0.13 -0.18 0.07 -0.14 0.03 14 1 0.00 0.05 -0.01 0.26 0.10 0.05 -0.03 0.02 -0.02 15 6 0.00 -0.22 0.00 0.00 0.02 0.00 0.08 0.00 0.24 16 6 0.37 -0.03 0.19 0.02 -0.03 -0.05 0.10 0.05 0.03 17 6 -0.37 -0.03 -0.19 -0.02 -0.03 0.05 0.10 -0.05 0.03 18 1 0.00 0.30 0.00 0.00 0.05 0.00 0.56 0.00 0.27 19 1 0.23 -0.23 0.11 0.01 -0.16 -0.09 0.00 -0.22 -0.08 20 1 -0.23 -0.23 -0.11 -0.01 -0.16 0.09 0.00 0.22 -0.08 21 1 0.00 0.12 0.00 0.00 -0.07 0.00 -0.09 0.00 -0.34 22 8 -0.18 0.08 -0.11 0.00 0.00 0.02 -0.11 0.05 -0.11 23 8 0.18 0.08 0.11 0.00 0.00 -0.02 -0.11 -0.05 -0.11 31 32 33 A A A Frequencies -- 1152.8559 1175.9762 1195.8854 Red. masses -- 1.0374 1.3439 1.7400 Frc consts -- 0.8123 1.0950 1.4661 IR Inten -- 1.5714 14.4123 112.9462 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 2 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 -0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 4 6 0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 -0.01 0.02 5 6 0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.01 0.02 6 6 0.00 0.02 0.00 0.04 0.00 0.01 -0.05 0.00 -0.01 7 1 -0.02 0.49 -0.31 0.02 -0.10 0.05 -0.03 0.10 -0.05 8 1 -0.02 -0.49 -0.31 0.02 0.10 0.05 -0.03 -0.10 -0.05 9 1 0.07 -0.01 0.30 -0.29 0.00 0.16 0.30 -0.01 -0.17 10 1 0.07 0.01 0.30 -0.29 0.00 0.16 0.30 0.01 -0.17 11 1 -0.06 -0.09 -0.03 0.16 0.23 0.08 -0.13 -0.19 -0.06 12 1 -0.07 -0.13 -0.04 -0.04 -0.03 -0.03 -0.03 -0.05 -0.01 13 1 -0.06 0.09 -0.03 0.16 -0.23 0.08 -0.13 0.19 -0.06 14 1 -0.07 0.13 -0.04 -0.04 0.03 -0.03 -0.03 0.05 -0.01 15 6 0.00 0.00 -0.02 0.12 0.00 -0.06 0.13 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.08 0.02 0.04 17 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.08 -0.02 0.04 18 1 -0.05 0.00 -0.02 -0.41 0.00 -0.12 -0.27 0.00 -0.06 19 1 0.05 -0.15 -0.07 -0.02 -0.18 -0.09 -0.03 0.36 0.18 20 1 0.05 0.15 -0.07 -0.02 0.18 -0.09 -0.03 -0.36 0.18 21 1 0.02 0.00 0.04 0.27 0.00 0.45 0.22 0.00 0.32 22 8 0.01 -0.01 0.01 -0.04 -0.01 0.02 -0.09 0.01 -0.03 23 8 0.01 0.01 0.01 -0.04 0.01 0.02 -0.09 -0.01 -0.03 34 35 36 A A A Frequencies -- 1212.2295 1223.0188 1262.4162 Red. masses -- 1.2449 1.0643 1.2673 Frc consts -- 1.0779 0.9379 1.1899 IR Inten -- 2.6957 0.1543 0.1131 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.07 -0.02 0.02 0.00 0.00 0.00 0.07 0.00 -0.01 4 6 -0.05 0.03 0.01 0.00 0.00 0.00 -0.06 -0.01 0.04 5 6 -0.05 -0.03 0.01 0.00 0.00 0.00 0.06 -0.01 -0.04 6 6 0.07 0.02 0.02 0.00 0.00 0.00 -0.07 0.00 0.01 7 1 0.04 0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 0.01 8 1 0.04 -0.22 -0.13 0.00 -0.01 0.00 0.00 -0.03 -0.01 9 1 -0.21 -0.04 -0.30 -0.01 0.00 0.04 -0.42 0.00 0.14 10 1 -0.21 0.04 -0.30 0.01 0.00 -0.04 0.42 0.00 -0.14 11 1 -0.10 -0.06 -0.05 0.00 0.01 0.00 -0.09 -0.38 -0.01 12 1 0.30 0.40 0.15 0.00 -0.01 0.00 0.06 0.30 0.08 13 1 -0.10 0.06 -0.05 0.00 0.01 0.00 0.09 -0.38 0.01 14 1 0.30 -0.40 0.15 0.00 -0.01 0.00 -0.06 0.30 -0.08 15 6 0.02 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 16 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 0.00 -0.03 17 6 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 18 1 -0.03 0.00 -0.01 0.00 0.68 0.00 0.00 -0.01 0.00 19 1 -0.02 -0.02 -0.01 -0.01 0.09 0.03 0.10 0.17 0.03 20 1 -0.02 0.02 -0.01 0.01 0.09 -0.03 -0.10 0.17 -0.03 21 1 0.03 0.00 0.04 0.00 -0.71 0.00 0.00 0.02 0.00 22 8 -0.01 0.00 0.00 -0.02 -0.02 0.03 0.00 0.00 -0.01 23 8 -0.01 0.00 0.00 0.02 -0.02 -0.03 0.00 0.00 0.01 37 38 39 A A A Frequencies -- 1271.8314 1284.1748 1326.5213 Red. masses -- 1.6789 1.3367 1.3868 Frc consts -- 1.6000 1.2988 1.4377 IR Inten -- 1.6237 0.8273 0.3985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.00 0.00 -0.02 2 6 -0.01 0.04 0.02 0.01 -0.01 0.02 0.00 0.00 0.02 3 6 0.03 0.05 -0.10 -0.09 0.01 -0.02 0.00 0.01 -0.04 4 6 -0.01 -0.01 0.04 0.04 -0.01 0.06 -0.01 0.03 -0.01 5 6 -0.01 0.01 0.04 -0.04 -0.01 -0.06 0.01 0.03 0.01 6 6 0.03 -0.05 -0.10 0.09 0.01 0.02 0.00 0.01 0.04 7 1 0.04 -0.20 0.13 0.00 -0.02 -0.02 0.00 -0.03 -0.01 8 1 0.04 0.20 0.13 0.00 -0.02 0.02 0.00 -0.03 0.01 9 1 0.14 0.06 0.22 0.38 0.02 0.26 0.20 0.02 0.13 10 1 0.14 -0.06 0.22 -0.38 0.02 -0.26 -0.20 0.02 -0.13 11 1 -0.27 -0.32 -0.14 -0.11 -0.19 -0.02 -0.01 0.01 -0.01 12 1 0.15 0.10 0.06 0.17 0.42 0.09 -0.13 -0.18 -0.06 13 1 -0.27 0.32 -0.14 0.11 -0.19 0.02 0.01 0.01 0.01 14 1 0.15 -0.10 0.06 -0.17 0.42 -0.09 0.13 -0.18 0.06 15 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 -0.04 0.10 0.03 -0.01 0.00 0.00 0.03 -0.08 -0.07 17 6 -0.04 -0.10 0.03 0.01 0.00 0.00 -0.03 -0.08 0.07 18 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 -0.20 0.00 19 1 0.19 -0.24 -0.13 -0.11 -0.03 0.00 -0.01 0.56 0.20 20 1 0.19 0.24 -0.13 0.11 -0.03 0.00 0.01 0.56 -0.20 21 1 0.05 0.00 0.07 0.00 0.00 0.00 0.00 -0.04 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 23 8 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 40 41 42 A A A Frequencies -- 1344.2452 1357.9293 1359.2495 Red. masses -- 1.3238 1.2298 1.4596 Frc consts -- 1.4094 1.3362 1.5888 IR Inten -- 0.2701 2.5666 0.3597 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.04 0.00 0.00 0.01 0.00 0.03 0.02 2 6 0.00 -0.04 -0.04 0.00 0.00 0.01 0.00 0.03 -0.02 3 6 -0.01 -0.01 -0.02 -0.03 -0.02 0.00 -0.04 -0.01 0.10 4 6 -0.06 0.07 -0.03 -0.02 0.07 -0.01 -0.04 0.04 -0.02 5 6 0.06 0.07 0.03 -0.02 -0.07 -0.01 0.04 0.04 0.02 6 6 0.01 -0.01 0.02 -0.03 0.02 0.00 0.04 -0.01 -0.10 7 1 -0.01 0.26 -0.17 0.00 0.00 0.01 0.00 -0.09 0.10 8 1 0.01 0.26 0.17 0.00 0.00 0.01 0.00 -0.09 -0.10 9 1 0.09 0.00 0.26 0.22 -0.01 0.13 0.19 -0.03 -0.42 10 1 -0.09 0.00 -0.26 0.22 0.01 0.13 -0.19 -0.03 0.42 11 1 -0.20 -0.31 -0.11 0.19 0.20 0.12 -0.20 -0.33 -0.11 12 1 -0.20 -0.27 -0.09 0.15 0.16 0.07 0.01 0.00 0.00 13 1 0.20 -0.31 0.11 0.19 -0.20 0.12 0.20 -0.33 0.11 14 1 0.20 -0.27 0.09 0.15 -0.16 0.07 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.03 0.01 -0.04 -0.03 0.01 -0.05 -0.02 0.03 17 6 -0.01 0.03 -0.01 -0.04 0.03 0.01 0.05 -0.02 -0.03 18 1 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 -0.10 -0.16 -0.06 0.52 0.11 0.03 0.24 0.09 0.05 20 1 0.10 -0.16 0.06 0.52 -0.11 0.03 -0.24 0.09 -0.05 21 1 0.00 0.06 0.00 0.02 0.00 0.02 0.00 -0.16 0.00 22 8 0.01 -0.01 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 23 8 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 0.01 0.01 0.02 43 44 45 A A A Frequencies -- 1369.1233 1377.1696 1416.8264 Red. masses -- 1.2694 1.4328 1.4796 Frc consts -- 1.4020 1.6011 1.7499 IR Inten -- 0.0054 2.1173 1.6947 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.06 0.00 0.01 0.00 0.00 0.01 -0.02 2 6 0.00 -0.04 -0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 3 6 -0.01 0.02 -0.02 -0.06 0.00 0.02 0.01 0.04 0.11 4 6 0.02 -0.02 0.01 -0.01 0.05 -0.01 0.02 -0.05 -0.01 5 6 -0.02 -0.02 -0.01 -0.01 -0.05 -0.01 0.02 0.05 -0.01 6 6 0.01 0.02 0.02 -0.06 0.00 0.02 0.01 -0.04 0.11 7 1 -0.02 0.31 -0.19 -0.01 0.02 -0.01 0.00 0.02 -0.04 8 1 0.02 0.31 0.19 -0.01 -0.02 -0.01 0.00 -0.02 -0.04 9 1 -0.01 0.02 0.13 0.41 0.00 -0.13 0.01 0.03 -0.41 10 1 0.01 0.02 -0.13 0.41 0.00 -0.13 0.01 -0.03 -0.41 11 1 0.07 0.11 0.05 0.17 0.18 0.09 -0.03 -0.07 0.01 12 1 0.04 0.05 0.01 0.08 0.10 0.05 -0.16 -0.20 -0.09 13 1 -0.07 0.11 -0.05 0.17 -0.18 0.09 -0.03 0.07 0.01 14 1 -0.04 0.05 -0.01 0.08 -0.10 0.05 -0.16 0.20 -0.09 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 -0.05 0.00 0.02 0.03 0.10 -0.01 -0.04 0.06 0.00 17 6 0.05 0.00 -0.02 0.03 -0.10 -0.01 -0.04 -0.06 0.00 18 1 0.00 -0.17 0.00 0.00 0.00 0.00 0.02 0.00 0.00 19 1 0.53 0.02 -0.02 -0.31 -0.29 -0.16 0.42 -0.18 -0.13 20 1 -0.53 0.02 0.02 -0.31 0.29 -0.16 0.42 0.18 -0.13 21 1 0.00 -0.20 0.00 0.01 0.00 0.01 0.03 0.00 0.05 22 8 -0.03 0.02 -0.03 0.01 -0.02 0.02 -0.01 0.00 -0.01 23 8 0.03 0.02 0.03 0.01 0.02 0.02 -0.01 0.00 -0.01 46 47 48 A A A Frequencies -- 1429.9336 1457.1113 1517.7675 Red. masses -- 1.6319 1.2830 1.0785 Frc consts -- 1.9660 1.6049 1.4638 IR Inten -- 0.5457 10.9668 0.4948 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.11 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 -0.05 -0.11 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.04 0.09 -0.01 0.00 -0.01 0.01 0.01 0.01 4 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.04 0.04 0.02 5 6 -0.01 -0.03 0.00 0.00 0.00 0.00 -0.04 0.04 -0.02 6 6 -0.01 0.04 -0.09 0.01 0.00 0.01 -0.01 0.01 -0.01 7 1 -0.01 0.39 -0.18 0.00 -0.02 0.01 0.00 0.03 -0.01 8 1 0.01 0.39 0.18 0.00 -0.02 -0.01 0.00 0.03 0.01 9 1 0.00 0.04 -0.23 0.04 0.00 -0.01 -0.01 0.01 -0.01 10 1 0.00 0.04 0.23 -0.04 0.00 0.01 0.01 0.01 0.01 11 1 0.01 0.07 -0.04 0.02 0.00 0.03 0.13 -0.24 0.41 12 1 0.08 0.19 0.07 0.01 -0.02 -0.01 0.42 -0.24 -0.13 13 1 -0.01 0.07 0.04 -0.02 0.00 -0.03 -0.13 -0.24 -0.41 14 1 -0.08 0.19 -0.07 -0.01 -0.02 0.01 -0.42 -0.24 0.13 15 6 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.00 0.00 16 6 0.04 -0.04 -0.01 -0.05 -0.02 -0.01 0.01 0.00 0.00 17 6 -0.04 -0.04 0.01 0.05 -0.02 0.01 -0.01 0.00 0.00 18 1 0.00 0.11 0.00 0.00 0.71 0.00 0.00 -0.02 0.00 19 1 -0.35 0.18 0.10 0.21 0.08 0.01 -0.04 0.01 0.01 20 1 0.35 0.18 -0.10 -0.21 0.08 -0.01 0.04 0.01 -0.01 21 1 0.00 0.13 0.00 0.00 0.60 0.00 0.00 -0.01 0.00 22 8 0.01 0.00 0.01 0.03 0.01 0.02 0.00 0.00 0.00 23 8 -0.01 0.00 -0.01 -0.03 0.01 -0.02 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 1536.8576 1580.6850 1693.7268 Red. masses -- 1.0948 1.0964 5.6934 Frc consts -- 1.5235 1.6140 9.6229 IR Inten -- 3.5014 4.5875 1.2299 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.45 -0.05 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.45 -0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 4 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.01 -0.01 0.00 5 6 -0.04 0.04 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 7 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 -0.12 0.41 8 1 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.12 0.41 9 1 -0.02 -0.01 0.01 0.00 0.00 0.01 0.02 0.07 0.28 10 1 -0.02 0.01 0.01 0.00 0.00 0.01 0.02 -0.07 0.28 11 1 0.12 -0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 12 1 0.42 -0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 13 1 0.12 0.24 0.41 0.00 0.00 0.00 -0.03 0.00 -0.06 14 1 0.42 0.24 -0.14 0.01 0.00 0.00 -0.07 0.00 0.01 15 6 0.00 0.00 0.00 -0.07 0.00 -0.05 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 18 1 -0.01 0.00 0.00 0.70 0.00 0.05 0.04 0.00 0.00 19 1 -0.03 0.01 0.00 -0.02 0.01 0.01 0.05 -0.02 -0.01 20 1 -0.03 -0.01 0.00 -0.02 -0.01 0.01 0.05 0.02 -0.01 21 1 0.00 0.00 -0.01 0.16 0.00 0.69 0.01 0.00 0.05 22 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.0881 3042.4295 3046.0027 Red. masses -- 1.0618 1.0765 1.0772 Frc consts -- 5.6946 5.8711 5.8888 IR Inten -- 105.7846 1.1453 32.8098 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 5 6 0.00 0.00 0.00 0.01 -0.02 0.03 -0.01 0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 11 1 0.00 0.00 0.00 -0.13 0.06 0.10 0.14 -0.06 -0.10 12 1 0.00 0.00 0.00 -0.02 0.17 -0.46 0.02 -0.15 0.42 13 1 0.00 0.00 0.00 0.13 0.06 -0.10 -0.14 -0.06 0.10 14 1 0.00 0.00 0.00 0.02 0.17 0.46 -0.02 -0.15 -0.42 15 6 -0.02 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 0.02 -0.04 17 6 0.00 0.00 0.00 0.00 0.02 0.04 0.00 0.02 0.04 18 1 -0.12 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.04 0.04 -0.18 0.44 0.03 -0.19 0.47 20 1 0.00 0.01 0.04 -0.04 -0.18 -0.44 -0.03 -0.19 -0.47 21 1 0.33 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3055.9049 3061.7881 3075.8371 Red. masses -- 1.0734 1.0793 1.1053 Frc consts -- 5.9061 5.9611 6.1612 IR Inten -- 6.0200 102.5445 88.4833 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 -0.03 0.01 0.02 0.02 0.00 0.00 0.00 5 6 -0.02 0.02 -0.03 0.01 -0.02 0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 0.05 0.00 10 1 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 11 1 0.18 -0.07 -0.12 -0.15 0.06 0.10 -0.02 0.01 0.01 12 1 0.02 -0.18 0.49 -0.01 0.12 -0.33 0.00 0.01 -0.02 13 1 0.18 0.07 -0.12 -0.15 -0.06 0.10 -0.02 -0.01 0.01 14 1 0.02 0.18 0.49 -0.01 -0.12 -0.33 0.00 -0.01 -0.02 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.08 0.00 0.05 16 6 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.00 0.01 17 6 0.00 0.01 0.03 0.00 0.02 0.04 0.00 0.00 0.01 18 1 0.00 0.00 0.05 -0.01 0.00 0.10 0.02 0.00 -0.31 19 1 -0.03 0.16 -0.37 -0.04 0.21 -0.50 -0.01 0.05 -0.12 20 1 -0.03 -0.16 -0.37 -0.04 -0.21 -0.50 -0.01 -0.05 -0.12 21 1 -0.06 0.00 0.02 -0.16 0.00 0.04 0.89 0.00 -0.25 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3093.4876 3098.4030 3099.9983 Red. masses -- 1.0977 1.0875 1.0885 Frc consts -- 6.1893 6.1509 6.1629 IR Inten -- 3.4490 68.3986 10.5909 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 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 4 6 -0.04 -0.01 0.04 -0.02 -0.01 0.02 0.00 0.00 -0.01 5 6 0.04 -0.01 -0.04 0.02 -0.01 -0.02 0.00 0.00 -0.01 6 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 7 1 0.00 0.01 0.02 0.00 -0.03 -0.04 0.00 0.03 0.03 8 1 0.00 0.01 -0.02 0.00 -0.03 0.04 0.00 -0.03 0.03 9 1 0.00 -0.30 0.01 -0.01 0.63 -0.02 -0.01 0.68 -0.02 10 1 0.00 -0.30 -0.01 0.01 0.63 0.02 -0.01 -0.68 -0.02 11 1 -0.47 0.21 0.30 -0.24 0.10 0.15 -0.03 0.01 0.02 12 1 0.02 -0.08 0.22 0.00 -0.02 0.05 0.01 -0.04 0.12 13 1 0.47 0.21 -0.30 0.24 0.10 -0.15 -0.03 -0.01 0.02 14 1 -0.02 -0.08 -0.22 0.00 -0.02 -0.05 0.01 0.04 0.12 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 -0.01 0.03 0.00 0.02 -0.05 0.00 -0.04 0.10 20 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.00 0.04 0.10 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3113.2457 3185.5563 3207.7024 Red. masses -- 1.1002 1.0858 1.1018 Frc consts -- 6.2830 6.4917 6.6795 IR Inten -- 45.5175 7.6400 26.1226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.05 2 6 0.00 0.00 0.00 0.00 -0.03 0.05 0.00 0.04 -0.05 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.04 0.39 0.58 0.04 0.40 0.58 8 1 0.00 -0.01 0.01 -0.04 0.39 -0.58 0.04 -0.40 0.58 9 1 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 10 1 0.00 -0.09 0.00 0.00 0.05 0.00 0.00 0.04 0.00 11 1 0.51 -0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.02 0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.51 0.23 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.10 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 884.379111552.735871703.80643 X 0.99968 0.00000 0.02522 Y 0.00000 1.00000 0.00000 Z -0.02522 0.00000 0.99968 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09794 0.05578 0.05084 Rotational constants (GHZ): 2.04069 1.16230 1.05924 Zero-point vibrational energy 525096.6 (Joules/Mol) 125.50109 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 117.99 258.79 318.91 320.96 490.35 (Kelvin) 502.71 587.53 694.66 817.80 922.74 939.29 1055.94 1070.92 1139.04 1169.13 1200.96 1236.47 1245.72 1318.23 1380.94 1397.58 1435.24 1438.23 1443.44 1489.16 1511.61 1519.18 1595.17 1604.00 1640.85 1658.70 1691.97 1720.61 1744.13 1759.65 1816.33 1829.88 1847.64 1908.57 1934.07 1953.75 1955.65 1969.86 1981.44 2038.49 2057.35 2096.46 2183.73 2211.19 2274.25 2436.89 4340.91 4377.37 4382.51 4396.76 4405.22 4425.44 4450.83 4457.91 4460.20 4479.26 4583.30 4615.16 Zero-point correction= 0.199999 (Hartree/Particle) Thermal correction to Energy= 0.208132 Thermal correction to Enthalpy= 0.209076 Thermal correction to Gibbs Free Energy= 0.167018 Sum of electronic and zero-point Energies= -500.385711 Sum of electronic and thermal Energies= -500.377578 Sum of electronic and thermal Enthalpies= -500.376634 Sum of electronic and thermal Free Energies= -500.418691 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 130.605 33.798 88.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.238 Vibrational 128.827 27.837 18.312 Vibration 1 0.600 1.961 3.842 Vibration 2 0.629 1.867 2.330 Vibration 3 0.648 1.808 1.946 Vibration 4 0.649 1.806 1.934 Vibration 5 0.720 1.594 1.208 Vibration 6 0.727 1.576 1.169 Vibration 7 0.773 1.452 0.932 Vibration 8 0.839 1.288 0.703 Vibration 9 0.924 1.100 0.507 Q Log10(Q) Ln(Q) Total Bot 0.150369D-76 -76.822842 -176.891130 Total V=0 0.147906D+16 15.169986 34.930184 Vib (Bot) 0.372524D-90 -90.428845 -208.220111 Vib (Bot) 1 0.251039D+01 0.399741 0.920437 Vib (Bot) 2 0.111671D+01 0.047942 0.110390 Vib (Bot) 3 0.891770D+00 -0.049747 -0.114547 Vib (Bot) 4 0.885549D+00 -0.052787 -0.121548 Vib (Bot) 5 0.544555D+00 -0.263958 -0.607786 Vib (Bot) 6 0.528246D+00 -0.277163 -0.638192 Vib (Bot) 7 0.433785D+00 -0.362726 -0.835207 Vib (Bot) 8 0.345567D+00 -0.461468 -1.062570 Vib (Bot) 9 0.271198D+00 -0.566714 -1.304907 Vib (V=0) 0.366423D+02 1.563982 3.601202 Vib (V=0) 1 0.305970D+01 0.485678 1.118316 Vib (V=0) 2 0.172354D+01 0.236421 0.544380 Vib (V=0) 3 0.152238D+01 0.182522 0.420272 Vib (V=0) 4 0.151695D+01 0.180973 0.416705 Vib (V=0) 5 0.123928D+01 0.093171 0.214533 Vib (V=0) 6 0.122735D+01 0.088970 0.204861 Vib (V=0) 7 0.116194D+01 0.065185 0.150094 Vib (V=0) 8 0.110780D+01 0.044460 0.102373 Vib (V=0) 9 0.106881D+01 0.028902 0.066549 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547551D+06 5.738425 13.213211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001262 -0.000043590 0.000021183 2 6 0.000001268 0.000043595 0.000021188 3 6 0.000002170 -0.000024145 -0.000058720 4 6 -0.000011611 -0.000032035 0.000011117 5 6 -0.000011614 0.000032033 0.000011114 6 6 0.000002180 0.000024142 -0.000058710 7 1 0.000001164 0.000010970 0.000005522 8 1 0.000001163 -0.000010972 0.000005522 9 1 0.000002366 0.000015242 0.000005313 10 1 0.000002364 -0.000015242 0.000005313 11 1 0.000009745 -0.000003268 -0.000003636 12 1 0.000003090 -0.000002681 0.000004457 13 1 0.000009745 0.000003268 -0.000003636 14 1 0.000003089 0.000002683 0.000004457 15 6 -0.000004790 0.000000011 -0.000061611 16 6 -0.000055761 -0.000082158 -0.000014232 17 6 -0.000055756 0.000082161 -0.000014234 18 1 0.000010219 -0.000000002 -0.000002640 19 1 -0.000008438 -0.000006873 0.000005072 20 1 -0.000008438 0.000006875 0.000005069 21 1 0.000015905 0.000000001 0.000024697 22 8 0.000045344 -0.000012067 0.000043694 23 8 0.000045335 0.000012056 0.000043700 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082161 RMS 0.000026896 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066765 RMS 0.000011608 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.00354 0.00463 0.01043 0.01355 Eigenvalues --- 0.01947 0.02189 0.02607 0.02745 0.03355 Eigenvalues --- 0.03885 0.04075 0.04079 0.04212 0.04365 Eigenvalues --- 0.04564 0.04954 0.05620 0.06003 0.06334 Eigenvalues --- 0.06823 0.06829 0.07810 0.08035 0.08549 Eigenvalues --- 0.08626 0.08783 0.09606 0.09856 0.10490 Eigenvalues --- 0.10781 0.11099 0.11203 0.11524 0.12400 Eigenvalues --- 0.17089 0.17400 0.19644 0.20341 0.22136 Eigenvalues --- 0.22976 0.24103 0.24615 0.24667 0.27060 Eigenvalues --- 0.27549 0.29844 0.30186 0.31517 0.32399 Eigenvalues --- 0.32905 0.32976 0.33282 0.33620 0.33934 Eigenvalues --- 0.34005 0.34076 0.34309 0.35093 0.35993 Eigenvalues --- 0.36087 0.40009 0.53273 Angle between quadratic step and forces= 64.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015123 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52987 -0.00003 0.00000 -0.00005 -0.00005 2.52982 R2 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R3 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R4 2.85542 0.00003 0.00000 0.00014 0.00014 2.85556 R5 2.05347 0.00001 0.00000 0.00003 0.00003 2.05350 R6 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R7 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R8 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R9 2.94037 0.00002 0.00000 0.00012 0.00012 2.94050 R10 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R11 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R12 2.94281 -0.00001 0.00000 -0.00005 -0.00005 2.94276 R13 2.06762 -0.00001 0.00000 -0.00004 -0.00004 2.06758 R14 2.07388 0.00000 0.00000 -0.00001 -0.00001 2.07387 R15 2.06725 -0.00002 0.00000 -0.00005 -0.00005 2.06721 R16 2.92779 -0.00001 0.00000 -0.00010 -0.00010 2.92769 R17 2.07822 0.00000 0.00000 0.00003 0.00003 2.07824 R18 2.07257 0.00001 0.00000 0.00005 0.00005 2.07262 R19 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R20 2.67119 -0.00002 0.00000 -0.00009 -0.00009 2.67110 R21 2.93627 -0.00007 0.00000 -0.00040 -0.00040 2.93587 R22 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R23 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 R24 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R25 2.69280 0.00006 0.00000 0.00021 0.00021 2.69301 A1 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A2 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A3 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A4 1.99736 0.00000 0.00000 -0.00002 -0.00002 1.99734 A5 2.16503 0.00001 0.00000 0.00009 0.00009 2.16512 A6 2.12079 0.00000 0.00000 -0.00007 -0.00007 2.12072 A7 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A8 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A9 1.89952 -0.00001 0.00000 -0.00007 -0.00007 1.89946 A10 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A11 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A12 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A13 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A14 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A15 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A16 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A17 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A18 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A19 1.90891 -0.00001 0.00000 -0.00003 -0.00003 1.90889 A20 1.93697 0.00001 0.00000 0.00001 0.00001 1.93698 A21 1.93463 0.00000 0.00000 -0.00004 -0.00004 1.93459 A22 1.90632 0.00000 0.00000 0.00002 0.00002 1.90633 A23 1.91181 0.00000 0.00000 0.00000 0.00000 1.91181 A24 1.86458 0.00000 0.00000 0.00004 0.00004 1.86462 A25 1.88949 0.00000 0.00000 -0.00003 -0.00003 1.88946 A26 1.96494 0.00000 0.00000 -0.00007 -0.00007 1.96487 A27 1.89952 -0.00001 0.00000 -0.00006 -0.00006 1.89946 A28 1.93852 0.00000 0.00000 0.00007 0.00007 1.93859 A29 1.85139 0.00000 0.00000 0.00008 0.00008 1.85147 A30 1.91607 0.00000 0.00000 0.00003 0.00003 1.91609 A31 1.92123 -0.00002 0.00000 -0.00026 -0.00026 1.92097 A32 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A33 1.92907 0.00000 0.00000 -0.00006 -0.00006 1.92901 A34 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A35 1.89905 0.00002 0.00000 0.00015 0.00015 1.89920 A36 1.88556 -0.00002 0.00000 0.00008 0.00008 1.88564 A37 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A38 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A39 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A40 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A41 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A42 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A43 1.91146 0.00001 0.00000 0.00007 0.00007 1.91154 A44 1.90862 -0.00001 0.00000 -0.00002 -0.00002 1.90859 A45 1.98532 0.00000 0.00000 -0.00011 -0.00011 1.98521 A46 1.95471 0.00000 0.00000 -0.00002 -0.00002 1.95468 A47 1.83123 0.00000 0.00000 0.00005 0.00005 1.83128 A48 1.87229 0.00001 0.00000 0.00003 0.00003 1.87232 A49 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 A50 1.89818 0.00001 0.00000 0.00005 0.00005 1.89823 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14072 0.00000 0.00000 -0.00002 -0.00002 3.14070 D3 -3.14072 0.00000 0.00000 0.00002 0.00002 -3.14070 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.00791 0.00001 0.00000 0.00007 0.00007 1.00798 D6 -3.12545 0.00001 0.00000 0.00009 0.00009 -3.12536 D7 -0.99705 0.00001 0.00000 0.00003 0.00003 -0.99702 D8 -2.13454 0.00000 0.00000 0.00006 0.00006 -2.13448 D9 0.01529 0.00000 0.00000 0.00007 0.00007 0.01536 D10 2.14370 0.00000 0.00000 0.00001 0.00001 2.14371 D11 -1.00791 -0.00001 0.00000 -0.00007 -0.00007 -1.00798 D12 3.12545 -0.00001 0.00000 -0.00009 -0.00009 3.12536 D13 0.99705 -0.00001 0.00000 -0.00003 -0.00003 0.99702 D14 2.13454 0.00000 0.00000 -0.00006 -0.00006 2.13448 D15 -0.01529 0.00000 0.00000 -0.00007 -0.00007 -0.01536 D16 -2.14370 0.00000 0.00000 -0.00001 -0.00001 -2.14371 D17 0.95471 0.00001 0.00000 0.00007 0.00007 0.95477 D18 -1.16828 0.00000 0.00000 0.00006 0.00006 -1.16822 D19 3.07828 0.00000 0.00000 0.00000 0.00000 3.07828 D20 3.12044 0.00000 0.00000 0.00000 0.00000 3.12044 D21 0.99745 0.00000 0.00000 0.00000 0.00000 0.99744 D22 -1.03918 0.00000 0.00000 -0.00006 -0.00006 -1.03924 D23 -1.08160 0.00001 0.00000 0.00012 0.00012 -1.08148 D24 3.07860 0.00000 0.00000 0.00011 0.00011 3.07871 D25 1.04197 0.00000 0.00000 0.00005 0.00005 1.04202 D26 -0.94626 0.00000 0.00000 -0.00003 -0.00003 -0.94628 D27 -3.09430 0.00000 0.00000 -0.00003 -0.00003 -3.09433 D28 1.09630 0.00000 0.00000 0.00002 0.00002 1.09633 D29 1.08329 0.00000 0.00000 -0.00005 -0.00005 1.08324 D30 -1.06475 0.00000 0.00000 -0.00006 -0.00006 -1.06481 D31 3.12585 0.00000 0.00000 0.00000 0.00000 3.12585 D32 -3.10406 0.00000 0.00000 0.00009 0.00009 -3.10397 D33 1.03108 0.00000 0.00000 0.00008 0.00008 1.03116 D34 -1.06150 0.00000 0.00000 0.00014 0.00014 -1.06137 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -2.10440 0.00000 0.00000 -0.00001 -0.00001 -2.10441 D37 2.10975 0.00000 0.00000 -0.00004 -0.00004 2.10971 D38 2.10440 0.00000 0.00000 0.00001 0.00001 2.10441 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -2.06904 0.00000 0.00000 -0.00003 -0.00003 -2.06907 D41 -2.10975 0.00000 0.00000 0.00004 0.00004 -2.10971 D42 2.06904 0.00000 0.00000 0.00003 0.00003 2.06907 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -0.95471 -0.00001 0.00000 -0.00007 -0.00007 -0.95477 D45 -3.12044 0.00000 0.00000 0.00000 0.00000 -3.12044 D46 1.08160 -0.00001 0.00000 -0.00012 -0.00012 1.08148 D47 1.16828 0.00000 0.00000 -0.00006 -0.00006 1.16822 D48 -0.99745 0.00000 0.00000 0.00000 0.00000 -0.99744 D49 -3.07860 0.00000 0.00000 -0.00011 -0.00011 -3.07871 D50 -3.07828 0.00000 0.00000 0.00000 0.00000 -3.07828 D51 1.03918 0.00000 0.00000 0.00006 0.00006 1.03924 D52 -1.04197 0.00000 0.00000 -0.00005 -0.00005 -1.04202 D53 0.94626 0.00000 0.00000 0.00003 0.00003 0.94628 D54 3.09430 0.00000 0.00000 0.00003 0.00003 3.09433 D55 -1.09630 0.00000 0.00000 -0.00002 -0.00002 -1.09633 D56 -1.08329 0.00000 0.00000 0.00005 0.00005 -1.08324 D57 1.06475 0.00000 0.00000 0.00006 0.00006 1.06481 D58 -3.12585 0.00000 0.00000 0.00000 0.00000 -3.12585 D59 3.10406 0.00000 0.00000 -0.00009 -0.00009 3.10397 D60 -1.03108 0.00000 0.00000 -0.00008 -0.00008 -1.03116 D61 1.06150 0.00000 0.00000 -0.00014 -0.00014 1.06137 D62 -1.73776 0.00000 0.00000 -0.00062 -0.00062 -1.73839 D63 2.43387 0.00001 0.00000 -0.00037 -0.00037 2.43351 D64 0.37485 -0.00001 0.00000 -0.00068 -0.00068 0.37417 D65 1.73776 0.00000 0.00000 0.00063 0.00063 1.73839 D66 -2.43388 -0.00001 0.00000 0.00037 0.00037 -2.43351 D67 -0.37485 0.00001 0.00000 0.00068 0.00068 -0.37417 D68 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D69 2.12051 0.00000 0.00000 0.00001 0.00001 2.12052 D70 -2.13730 0.00000 0.00000 0.00006 0.00006 -2.13724 D71 -2.12051 0.00000 0.00000 -0.00001 -0.00001 -2.12052 D72 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D73 2.02537 0.00000 0.00000 0.00005 0.00005 2.02542 D74 2.13730 0.00000 0.00000 -0.00006 -0.00006 2.13724 D75 -2.02537 0.00000 0.00000 -0.00005 -0.00005 -2.02542 D76 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D77 1.86416 0.00001 0.00000 0.00047 0.00047 1.86462 D78 -0.22451 0.00000 0.00000 0.00040 0.00040 -0.22410 D79 -2.30601 0.00001 0.00000 0.00039 0.00039 -2.30562 D80 -1.86416 -0.00001 0.00000 -0.00047 -0.00047 -1.86462 D81 0.22451 0.00000 0.00000 -0.00040 -0.00040 0.22410 D82 2.30601 -0.00001 0.00000 -0.00039 -0.00039 2.30562 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001285 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.106123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3387 -DE/DX = 0.0 ! ! R2 R(1,6) 1.511 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0866 -DE/DX = 0.0 ! ! R4 R(2,3) 1.511 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0866 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5573 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0939 -DE/DX = 0.0 ! ! R8 R(3,17) 1.5493 -DE/DX = 0.0 ! ! R9 R(4,5) 1.556 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0941 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0974 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5573 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0941 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0974 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0939 -DE/DX = 0.0 ! ! R16 R(6,16) 1.5493 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0997 -DE/DX = 0.0 ! ! R18 R(15,21) 1.0968 -DE/DX = 0.0 ! ! R19 R(15,22) 1.4135 -DE/DX = 0.0 ! ! R20 R(15,23) 1.4135 -DE/DX = 0.0 ! ! R21 R(16,17) 1.5538 -DE/DX = -0.0001 ! ! R22 R(16,19) 1.0971 -DE/DX = 0.0 ! ! R23 R(16,22) 1.425 -DE/DX = 0.0001 ! ! R24 R(17,20) 1.0971 -DE/DX = 0.0 ! ! R25 R(17,23) 1.425 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 114.4405 -DE/DX = 0.0 ! ! A2 A(2,1,7) 124.0472 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.5123 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.4405 -DE/DX = 0.0 ! ! A5 A(1,2,8) 124.0472 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.5123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2597 -DE/DX = 0.0 ! ! A8 A(2,3,9) 112.5825 -DE/DX = 0.0 ! ! A9 A(2,3,17) 108.8345 -DE/DX = 0.0 ! ! A10 A(4,3,9) 111.069 -DE/DX = 0.0 ! ! A11 A(4,3,17) 106.0767 -DE/DX = 0.0 ! ! A12 A(9,3,17) 109.7826 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.3728 -DE/DX = 0.0 ! ! A14 A(3,4,13) 109.2239 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.5384 -DE/DX = 0.0 ! ! A16 A(5,4,13) 110.98 -DE/DX = 0.0 ! ! A17 A(5,4,14) 110.8463 -DE/DX = 0.0 ! ! A18 A(13,4,14) 106.8328 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.3728 -DE/DX = 0.0 ! ! A20 A(4,5,11) 110.98 -DE/DX = 0.0 ! ! A21 A(4,5,12) 110.8463 -DE/DX = 0.0 ! ! A22 A(6,5,11) 109.2239 -DE/DX = 0.0 ! ! A23 A(6,5,12) 109.5384 -DE/DX = 0.0 ! ! A24 A(11,5,12) 106.8328 -DE/DX = 0.0 ! ! A25 A(1,6,5) 108.2597 -DE/DX = 0.0 ! ! A26 A(1,6,10) 112.5825 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8345 -DE/DX = 0.0 ! ! A28 A(5,6,10) 111.069 -DE/DX = 0.0 ! ! A29 A(5,6,16) 106.0767 -DE/DX = 0.0 ! ! A30 A(10,6,16) 109.7826 -DE/DX = 0.0 ! ! A31 A(18,15,21) 110.0784 -DE/DX = 0.0 ! ! A32 A(18,15,22) 110.5275 -DE/DX = 0.0 ! ! A33 A(18,15,23) 110.5275 -DE/DX = 0.0 ! ! A34 A(21,15,22) 108.8076 -DE/DX = 0.0 ! ! A35 A(21,15,23) 108.8076 -DE/DX = 0.0 ! ! A36 A(22,15,23) 108.0349 -DE/DX = 0.0 ! ! A37 A(6,16,17) 109.5188 -DE/DX = 0.0 ! ! A38 A(6,16,19) 109.3556 -DE/DX = 0.0 ! ! A39 A(6,16,22) 113.7505 -DE/DX = 0.0 ! ! A40 A(17,16,19) 111.9965 -DE/DX = 0.0 ! ! A41 A(17,16,22) 104.9215 -DE/DX = 0.0 ! ! A42 A(19,16,22) 107.2744 -DE/DX = 0.0 ! ! A43 A(3,17,16) 109.5188 -DE/DX = 0.0 ! ! A44 A(3,17,20) 109.3556 -DE/DX = 0.0 ! ! A45 A(3,17,23) 113.7505 -DE/DX = 0.0 ! ! A46 A(16,17,20) 111.9965 -DE/DX = 0.0 ! ! A47 A(16,17,23) 104.9215 -DE/DX = 0.0 ! ! A48 A(20,17,23) 107.2744 -DE/DX = 0.0 ! ! A49 A(15,22,16) 108.7575 -DE/DX = 0.0 ! ! A50 A(15,23,17) 108.7575 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9498 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9498 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 57.7489 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.0752 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -57.1265 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) -122.2999 -DE/DX = 0.0 ! ! D9 D(7,1,6,10) 0.8761 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) 122.8247 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -57.7489 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 179.0752 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) 57.1265 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 122.2999 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -0.8761 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) -122.8247 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 54.7007 -DE/DX = 0.0 ! ! D18 D(2,3,4,13) -66.9377 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) 176.3722 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 178.7878 -DE/DX = 0.0 ! ! D21 D(9,3,4,13) 57.1495 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) -59.5406 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) -61.971 -DE/DX = 0.0 ! ! D24 D(17,3,4,13) 176.3907 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) 59.7006 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) -54.2164 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -177.2902 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) 62.8135 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) 62.068 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) -61.0057 -DE/DX = 0.0 ! ! D31 D(4,3,17,23) 179.0979 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) -177.8495 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 59.0767 -DE/DX = 0.0 ! ! D34 D(9,3,17,23) -60.8196 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) -120.5731 -DE/DX = 0.0 ! ! D37 D(3,4,5,12) 120.8797 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 120.5731 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) 0.0 -DE/DX = 0.0 ! ! D40 D(13,4,5,12) -118.5473 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) -120.8797 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) 118.5473 -DE/DX = 0.0 ! ! D43 D(14,4,5,12) 0.0 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -54.7007 -DE/DX = 0.0 ! ! D45 D(4,5,6,10) -178.7878 -DE/DX = 0.0 ! ! D46 D(4,5,6,16) 61.971 -DE/DX = 0.0 ! ! D47 D(11,5,6,1) 66.9377 -DE/DX = 0.0 ! ! D48 D(11,5,6,10) -57.1495 -DE/DX = 0.0 ! ! D49 D(11,5,6,16) -176.3907 -DE/DX = 0.0 ! ! D50 D(12,5,6,1) -176.3722 -DE/DX = 0.0 ! ! D51 D(12,5,6,10) 59.5406 -DE/DX = 0.0 ! ! D52 D(12,5,6,16) -59.7006 -DE/DX = 0.0 ! ! D53 D(1,6,16,17) 54.2165 -DE/DX = 0.0 ! ! D54 D(1,6,16,19) 177.2902 -DE/DX = 0.0 ! ! D55 D(1,6,16,22) -62.8135 -DE/DX = 0.0 ! ! D56 D(5,6,16,17) -62.068 -DE/DX = 0.0 ! ! D57 D(5,6,16,19) 61.0058 -DE/DX = 0.0 ! ! D58 D(5,6,16,22) -179.0979 -DE/DX = 0.0 ! ! D59 D(10,6,16,17) 177.8496 -DE/DX = 0.0 ! ! D60 D(10,6,16,19) -59.0767 -DE/DX = 0.0 ! ! D61 D(10,6,16,22) 60.8196 -DE/DX = 0.0 ! ! D62 D(18,15,22,16) -99.5664 -DE/DX = 0.0 ! ! D63 D(21,15,22,16) 139.4508 -DE/DX = 0.0 ! ! D64 D(23,15,22,16) 21.4773 -DE/DX = 0.0 ! ! D65 D(18,15,23,17) 99.5664 -DE/DX = 0.0 ! ! D66 D(21,15,23,17) -139.4508 -DE/DX = 0.0 ! ! D67 D(22,15,23,17) -21.4774 -DE/DX = 0.0 ! ! D68 D(6,16,17,3) 0.0 -DE/DX = 0.0 ! ! D69 D(6,16,17,20) 121.4961 -DE/DX = 0.0 ! ! D70 D(6,16,17,23) -122.4585 -DE/DX = 0.0 ! ! D71 D(19,16,17,3) -121.4962 -DE/DX = 0.0 ! ! D72 D(19,16,17,20) 0.0 -DE/DX = 0.0 ! ! D73 D(19,16,17,23) 116.0454 -DE/DX = 0.0 ! ! D74 D(22,16,17,3) 122.4585 -DE/DX = 0.0 ! ! D75 D(22,16,17,20) -116.0454 -DE/DX = 0.0 ! ! D76 D(22,16,17,23) 0.0 -DE/DX = 0.0 ! ! D77 D(6,16,22,15) 106.8083 -DE/DX = 0.0 ! ! D78 D(17,16,22,15) -12.8632 -DE/DX = 0.0 ! ! D79 D(19,16,22,15) -132.1249 -DE/DX = 0.0 ! ! D80 D(3,17,23,15) -106.8083 -DE/DX = 0.0 ! ! D81 D(16,17,23,15) 12.8632 -DE/DX = 0.0 ! ! 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FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 10 minutes 29.0 seconds. File lengths (MBytes): RWF= 101 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 16:19:30 2018.