Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/38154/Gau-20768.inp -scrdir=/home/scan-user-1/run/38154/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 20769. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 15-Feb-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5146839.cx1/rwf ---------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq ram1 geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------------- exo_da_ts_berny_3_freeze_coords_part2_force_constants ----------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 6 B11 5 A10 4 D9 0 H 1 B12 6 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 O 1 B14 6 A13 5 D12 0 C 15 B15 1 A14 6 D13 0 C 15 B16 1 A15 6 D14 0 C 16 B17 15 A16 1 D15 0 O 16 B18 15 A17 1 D16 0 C 18 B19 16 A18 15 D17 0 O 17 B20 15 A19 1 D18 0 H 18 B21 16 A20 15 D19 0 H 20 B22 18 A21 16 D20 0 Variables: B1 1.52176 B2 1.48893 B3 1.38358 B4 1.40731 B5 1.38358 B6 1.12395 B7 1.12401 B8 1.10235 B9 1.09961 B10 1.09961 B11 1.10235 B12 1.12648 B13 1.12647 B14 3.33717 B15 1.40994 B16 1.40995 B17 1.48936 B18 1.22015 B19 1.39865 B20 1.22015 B21 1.09207 B22 1.09206 A1 113.70624 A2 120.32845 A3 118.29318 A4 118.29672 A5 110.37886 A6 110.03262 A7 115.7266 A8 121.07257 A9 119.82142 A10 120.77821 A11 107.11525 A12 109.09917 A13 92.68969 A14 61.5699 A15 83.81493 A16 108.90325 A17 116.20161 A18 107.18685 A19 116.20103 A20 120.70954 A21 126.94701 D1 -31.06444 D2 32.44419 D3 0.00342 D4 155.25558 D5 124.38038 D6 168.88512 D7 -157.89129 D8 169.79694 D9 168.51528 D10 -89.55208 D11 -119.48699 D12 107.84407 D13 31.05462 D14 -83.06817 D15 -71.70591 D16 108.76575 D17 -0.41821 D18 -123.66068 D19 -156.69025 D20 -154.34869 The following ModRedundant input section has been read: B 6 18 D B 3 20 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5218 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.489 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1265 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.845 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4889 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.1265 calculate D2E/DX2 analytically ! ! R9 R(2,20) 2.845 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3836 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1024 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.8416 calculate D2E/DX2 analytically ! ! R13 R(3,20) 2.2 calculate D2E/DX2 analytically ! ! R14 R(3,23) 2.4105 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.4073 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0996 calculate D2E/DX2 analytically ! ! R17 R(4,20) 2.6325 calculate D2E/DX2 analytically ! ! R18 R(4,23) 2.6055 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3836 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.0996 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.6325 calculate D2E/DX2 analytically ! ! R22 R(5,22) 2.6055 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1023 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.8415 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.2 calculate D2E/DX2 analytically ! ! R26 R(6,22) 2.4106 calculate D2E/DX2 analytically ! ! R27 R(7,15) 2.743 calculate D2E/DX2 analytically ! ! R28 R(7,16) 2.4041 calculate D2E/DX2 analytically ! ! R29 R(7,19) 2.6804 calculate D2E/DX2 analytically ! ! R30 R(8,15) 2.7432 calculate D2E/DX2 analytically ! ! R31 R(8,17) 2.4038 calculate D2E/DX2 analytically ! ! R32 R(8,21) 2.6795 calculate D2E/DX2 analytically ! ! R33 R(9,20) 2.5815 calculate D2E/DX2 analytically ! ! R34 R(12,18) 2.5815 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4099 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.41 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.4894 calculate D2E/DX2 analytically ! ! R38 R(16,19) 1.2202 calculate D2E/DX2 analytically ! ! R39 R(17,20) 1.4894 calculate D2E/DX2 analytically ! ! R40 R(17,21) 1.2201 calculate D2E/DX2 analytically ! ! R41 R(18,20) 1.3986 calculate D2E/DX2 analytically ! ! R42 R(18,22) 1.0921 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.0921 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.7046 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0287 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.099 calculate D2E/DX2 analytically ! ! A4 A(2,1,18) 88.7628 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 110.3789 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 107.1153 calculate D2E/DX2 analytically ! ! A7 A(7,1,13) 106.1925 calculate D2E/DX2 analytically ! ! A8 A(7,1,18) 81.0686 calculate D2E/DX2 analytically ! ! A9 A(13,1,18) 156.1349 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 113.7062 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 110.0326 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 109.0992 calculate D2E/DX2 analytically ! ! A13 A(1,2,20) 88.7577 calculate D2E/DX2 analytically ! ! A14 A(3,2,8) 110.361 calculate D2E/DX2 analytically ! ! A15 A(3,2,14) 107.1235 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 106.1969 calculate D2E/DX2 analytically ! ! A17 A(8,2,20) 81.0566 calculate D2E/DX2 analytically ! ! A18 A(14,2,20) 156.1435 calculate D2E/DX2 analytically ! ! A19 A(2,3,4) 120.3284 calculate D2E/DX2 analytically ! ! A20 A(2,3,9) 115.7266 calculate D2E/DX2 analytically ! ! A21 A(2,3,17) 78.7727 calculate D2E/DX2 analytically ! ! A22 A(2,3,23) 125.581 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 120.7795 calculate D2E/DX2 analytically ! ! A24 A(4,3,17) 122.3933 calculate D2E/DX2 analytically ! ! A25 A(9,3,17) 85.0384 calculate D2E/DX2 analytically ! ! A26 A(9,3,23) 80.84 calculate D2E/DX2 analytically ! ! A27 A(17,3,23) 49.9614 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 118.2932 calculate D2E/DX2 analytically ! ! A29 A(3,4,10) 121.0726 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 119.8227 calculate D2E/DX2 analytically ! ! A31 A(5,4,20) 89.9056 calculate D2E/DX2 analytically ! ! A32 A(5,4,23) 104.4956 calculate D2E/DX2 analytically ! ! A33 A(10,4,20) 114.5006 calculate D2E/DX2 analytically ! ! A34 A(10,4,23) 90.5232 calculate D2E/DX2 analytically ! ! A35 A(4,5,6) 118.2967 calculate D2E/DX2 analytically ! ! A36 A(4,5,11) 119.8214 calculate D2E/DX2 analytically ! ! A37 A(4,5,18) 89.9059 calculate D2E/DX2 analytically ! ! A38 A(4,5,22) 104.4911 calculate D2E/DX2 analytically ! ! A39 A(6,5,11) 121.0697 calculate D2E/DX2 analytically ! ! A40 A(11,5,18) 114.4976 calculate D2E/DX2 analytically ! ! A41 A(11,5,22) 90.5194 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 120.3281 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 115.7291 calculate D2E/DX2 analytically ! ! A44 A(1,6,16) 78.7771 calculate D2E/DX2 analytically ! ! A45 A(1,6,22) 125.5805 calculate D2E/DX2 analytically ! ! A46 A(5,6,12) 120.7782 calculate D2E/DX2 analytically ! ! A47 A(5,6,16) 122.3934 calculate D2E/DX2 analytically ! ! A48 A(12,6,16) 85.033 calculate D2E/DX2 analytically ! ! A49 A(12,6,22) 80.8429 calculate D2E/DX2 analytically ! ! A50 A(16,6,22) 49.9602 calculate D2E/DX2 analytically ! ! A51 A(1,7,15) 112.3999 calculate D2E/DX2 analytically ! ! A52 A(1,7,16) 107.2399 calculate D2E/DX2 analytically ! ! A53 A(1,7,19) 126.2151 calculate D2E/DX2 analytically ! ! A54 A(15,7,19) 48.6609 calculate D2E/DX2 analytically ! ! A55 A(2,8,15) 112.3945 calculate D2E/DX2 analytically ! ! A56 A(2,8,17) 107.2524 calculate D2E/DX2 analytically ! ! A57 A(2,8,21) 126.2436 calculate D2E/DX2 analytically ! ! A58 A(15,8,21) 48.6664 calculate D2E/DX2 analytically ! ! A59 A(7,15,8) 49.3825 calculate D2E/DX2 analytically ! ! A60 A(7,15,17) 101.09 calculate D2E/DX2 analytically ! ! A61 A(8,15,16) 101.1004 calculate D2E/DX2 analytically ! ! A62 A(16,15,17) 107.8195 calculate D2E/DX2 analytically ! ! A63 A(6,16,7) 47.6258 calculate D2E/DX2 analytically ! ! A64 A(6,16,15) 117.9673 calculate D2E/DX2 analytically ! ! A65 A(6,16,19) 105.37 calculate D2E/DX2 analytically ! ! A66 A(7,16,18) 92.9356 calculate D2E/DX2 analytically ! ! A67 A(15,16,18) 108.9033 calculate D2E/DX2 analytically ! ! A68 A(15,16,19) 116.2016 calculate D2E/DX2 analytically ! ! A69 A(18,16,19) 134.8928 calculate D2E/DX2 analytically ! ! A70 A(3,17,8) 47.6213 calculate D2E/DX2 analytically ! ! A71 A(3,17,15) 117.9744 calculate D2E/DX2 analytically ! ! A72 A(3,17,21) 105.3548 calculate D2E/DX2 analytically ! ! A73 A(8,17,20) 92.9358 calculate D2E/DX2 analytically ! ! A74 A(15,17,20) 108.9037 calculate D2E/DX2 analytically ! ! A75 A(15,17,21) 116.201 calculate D2E/DX2 analytically ! ! A76 A(20,17,21) 134.8932 calculate D2E/DX2 analytically ! ! A77 A(1,18,5) 53.9624 calculate D2E/DX2 analytically ! ! A78 A(1,18,12) 47.6198 calculate D2E/DX2 analytically ! ! A79 A(1,18,16) 78.6497 calculate D2E/DX2 analytically ! ! A80 A(1,18,20) 91.2369 calculate D2E/DX2 analytically ! ! A81 A(1,18,22) 118.0067 calculate D2E/DX2 analytically ! ! A82 A(5,18,12) 49.0735 calculate D2E/DX2 analytically ! ! A83 A(5,18,16) 130.1188 calculate D2E/DX2 analytically ! ! A84 A(5,18,20) 90.0952 calculate D2E/DX2 analytically ! ! A85 A(6,18,20) 107.4612 calculate D2E/DX2 analytically ! ! A86 A(12,18,16) 88.9941 calculate D2E/DX2 analytically ! ! A87 A(12,18,20) 132.5225 calculate D2E/DX2 analytically ! ! A88 A(12,18,22) 72.7043 calculate D2E/DX2 analytically ! ! A89 A(16,18,20) 107.1869 calculate D2E/DX2 analytically ! ! A90 A(16,18,22) 120.7095 calculate D2E/DX2 analytically ! ! A91 A(20,18,22) 126.9444 calculate D2E/DX2 analytically ! ! A92 A(2,20,4) 53.9618 calculate D2E/DX2 analytically ! ! A93 A(2,20,9) 47.6187 calculate D2E/DX2 analytically ! ! A94 A(2,20,17) 78.6474 calculate D2E/DX2 analytically ! ! A95 A(2,20,18) 91.2427 calculate D2E/DX2 analytically ! ! A96 A(2,20,23) 117.9994 calculate D2E/DX2 analytically ! ! A97 A(3,20,18) 107.463 calculate D2E/DX2 analytically ! ! A98 A(4,20,9) 49.0734 calculate D2E/DX2 analytically ! ! A99 A(4,20,17) 130.1196 calculate D2E/DX2 analytically ! ! A100 A(4,20,18) 90.0934 calculate D2E/DX2 analytically ! ! A101 A(9,20,17) 89.0005 calculate D2E/DX2 analytically ! ! A102 A(9,20,18) 132.5242 calculate D2E/DX2 analytically ! ! A103 A(9,20,23) 72.6961 calculate D2E/DX2 analytically ! ! A104 A(17,20,18) 107.1822 calculate D2E/DX2 analytically ! ! A105 A(17,20,23) 120.7129 calculate D2E/DX2 analytically ! ! A106 A(18,20,23) 126.947 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0077 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.3804 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -119.487 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) 44.3669 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -124.3842 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -0.0115 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,14) 116.1211 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,20) -80.025 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,3) 119.4908 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,8) -116.1366 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,14) -0.0039 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,20) 163.85 calculate D2E/DX2 analytically ! ! D13 D(18,1,2,3) -44.3556 calculate D2E/DX2 analytically ! ! D14 D(18,1,2,8) 80.017 calculate D2E/DX2 analytically ! ! D15 D(18,1,2,14) -163.8503 calculate D2E/DX2 analytically ! ! D16 D(18,1,2,20) 0.0036 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) 31.0526 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,12) -168.8948 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,16) -90.058 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,22) -71.5671 calculate D2E/DX2 analytically ! ! D21 D(7,1,6,5) 155.2556 calculate D2E/DX2 analytically ! ! D22 D(7,1,6,12) -44.6918 calculate D2E/DX2 analytically ! ! D23 D(7,1,6,16) 34.1451 calculate D2E/DX2 analytically ! ! D24 D(7,1,6,22) 52.6359 calculate D2E/DX2 analytically ! ! D25 D(13,1,6,5) -89.5521 calculate D2E/DX2 analytically ! ! D26 D(13,1,6,12) 70.5005 calculate D2E/DX2 analytically ! ! D27 D(13,1,6,16) 149.3374 calculate D2E/DX2 analytically ! ! D28 D(13,1,6,22) 167.8282 calculate D2E/DX2 analytically ! ! D29 D(2,1,7,15) 50.8796 calculate D2E/DX2 analytically ! ! D30 D(2,1,7,16) 83.3415 calculate D2E/DX2 analytically ! ! D31 D(2,1,7,19) 105.1709 calculate D2E/DX2 analytically ! ! D32 D(6,1,7,15) -75.4115 calculate D2E/DX2 analytically ! ! D33 D(6,1,7,16) -42.9496 calculate D2E/DX2 analytically ! ! D34 D(6,1,7,19) -21.1201 calculate D2E/DX2 analytically ! ! D35 D(13,1,7,15) 168.8169 calculate D2E/DX2 analytically ! ! D36 D(13,1,7,16) -158.7211 calculate D2E/DX2 analytically ! ! D37 D(13,1,7,19) -136.8917 calculate D2E/DX2 analytically ! ! D38 D(18,1,7,15) -34.5001 calculate D2E/DX2 analytically ! ! D39 D(18,1,7,16) -2.0381 calculate D2E/DX2 analytically ! ! D40 D(18,1,7,19) 19.7913 calculate D2E/DX2 analytically ! ! D41 D(2,1,18,5) 89.2104 calculate D2E/DX2 analytically ! ! D42 D(2,1,18,12) 153.5634 calculate D2E/DX2 analytically ! ! D43 D(2,1,18,16) -107.292 calculate D2E/DX2 analytically ! ! D44 D(2,1,18,20) -0.0073 calculate D2E/DX2 analytically ! ! D45 D(2,1,18,22) 133.8134 calculate D2E/DX2 analytically ! ! D46 D(7,1,18,5) -160.2919 calculate D2E/DX2 analytically ! ! D47 D(7,1,18,12) -95.9389 calculate D2E/DX2 analytically ! ! D48 D(7,1,18,16) 3.2058 calculate D2E/DX2 analytically ! ! D49 D(7,1,18,20) 110.4904 calculate D2E/DX2 analytically ! ! D50 D(7,1,18,22) -115.6889 calculate D2E/DX2 analytically ! ! D51 D(13,1,18,5) -50.2631 calculate D2E/DX2 analytically ! ! D52 D(13,1,18,12) 14.0899 calculate D2E/DX2 analytically ! ! D53 D(13,1,18,16) 113.2346 calculate D2E/DX2 analytically ! ! D54 D(13,1,18,20) -139.4807 calculate D2E/DX2 analytically ! ! D55 D(13,1,18,22) -5.6601 calculate D2E/DX2 analytically ! ! D56 D(1,2,3,4) -31.0644 calculate D2E/DX2 analytically ! ! D57 D(1,2,3,9) 168.8851 calculate D2E/DX2 analytically ! ! D58 D(1,2,3,17) 90.0436 calculate D2E/DX2 analytically ! ! D59 D(1,2,3,23) 71.563 calculate D2E/DX2 analytically ! ! D60 D(8,2,3,4) -155.2599 calculate D2E/DX2 analytically ! ! D61 D(8,2,3,9) 44.6897 calculate D2E/DX2 analytically ! ! D62 D(8,2,3,17) -34.1518 calculate D2E/DX2 analytically ! ! D63 D(8,2,3,23) -52.6324 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,4) 89.5472 calculate D2E/DX2 analytically ! ! D65 D(14,2,3,9) -70.5033 calculate D2E/DX2 analytically ! ! D66 D(14,2,3,17) -149.3448 calculate D2E/DX2 analytically ! ! D67 D(14,2,3,23) -167.8254 calculate D2E/DX2 analytically ! ! D68 D(1,2,8,15) -50.8507 calculate D2E/DX2 analytically ! ! D69 D(1,2,8,17) -83.3135 calculate D2E/DX2 analytically ! ! D70 D(1,2,8,21) -105.1451 calculate D2E/DX2 analytically ! ! D71 D(3,2,8,15) 75.4324 calculate D2E/DX2 analytically ! ! D72 D(3,2,8,17) 42.9696 calculate D2E/DX2 analytically ! ! D73 D(3,2,8,21) 21.1381 calculate D2E/DX2 analytically ! ! D74 D(14,2,8,15) -168.7929 calculate D2E/DX2 analytically ! ! D75 D(14,2,8,17) 158.7444 calculate D2E/DX2 analytically ! ! D76 D(14,2,8,21) 136.9128 calculate D2E/DX2 analytically ! ! D77 D(20,2,8,15) 34.518 calculate D2E/DX2 analytically ! ! D78 D(20,2,8,17) 2.0553 calculate D2E/DX2 analytically ! ! D79 D(20,2,8,21) -19.7763 calculate D2E/DX2 analytically ! ! D80 D(1,2,20,4) -89.2185 calculate D2E/DX2 analytically ! ! D81 D(1,2,20,9) -153.5723 calculate D2E/DX2 analytically ! ! D82 D(1,2,20,17) 107.2715 calculate D2E/DX2 analytically ! ! D83 D(1,2,20,18) -0.0073 calculate D2E/DX2 analytically ! ! D84 D(1,2,20,23) -133.8317 calculate D2E/DX2 analytically ! ! D85 D(8,2,20,4) 160.2779 calculate D2E/DX2 analytically ! ! D86 D(8,2,20,9) 95.9242 calculate D2E/DX2 analytically ! ! D87 D(8,2,20,17) -3.2321 calculate D2E/DX2 analytically ! ! D88 D(8,2,20,18) -110.5108 calculate D2E/DX2 analytically ! ! D89 D(8,2,20,23) 115.6647 calculate D2E/DX2 analytically ! ! D90 D(14,2,20,4) 50.2605 calculate D2E/DX2 analytically ! ! D91 D(14,2,20,9) -14.0933 calculate D2E/DX2 analytically ! ! D92 D(14,2,20,17) -113.2495 calculate D2E/DX2 analytically ! ! D93 D(14,2,20,18) 139.4717 calculate D2E/DX2 analytically ! ! D94 D(14,2,20,23) 5.6473 calculate D2E/DX2 analytically ! ! D95 D(2,3,4,5) 32.4442 calculate D2E/DX2 analytically ! ! D96 D(2,3,4,10) -157.8913 calculate D2E/DX2 analytically ! ! D97 D(9,3,4,5) -168.5189 calculate D2E/DX2 analytically ! ! D98 D(9,3,4,10) 1.1456 calculate D2E/DX2 analytically ! ! D99 D(17,3,4,5) -63.5269 calculate D2E/DX2 analytically ! ! D100 D(17,3,4,10) 106.1376 calculate D2E/DX2 analytically ! ! D101 D(2,3,17,8) 19.4604 calculate D2E/DX2 analytically ! ! D102 D(2,3,17,15) -37.9192 calculate D2E/DX2 analytically ! ! D103 D(2,3,17,21) 93.7088 calculate D2E/DX2 analytically ! ! D104 D(4,3,17,8) 138.3904 calculate D2E/DX2 analytically ! ! D105 D(4,3,17,15) 81.0108 calculate D2E/DX2 analytically ! ! D106 D(4,3,17,21) -147.3612 calculate D2E/DX2 analytically ! ! D107 D(9,3,17,8) -98.0199 calculate D2E/DX2 analytically ! ! D108 D(9,3,17,15) -155.3995 calculate D2E/DX2 analytically ! ! D109 D(9,3,17,21) -23.7715 calculate D2E/DX2 analytically ! ! D110 D(23,3,17,8) 179.7829 calculate D2E/DX2 analytically ! ! D111 D(23,3,17,15) 122.4034 calculate D2E/DX2 analytically ! ! D112 D(23,3,17,21) -105.9687 calculate D2E/DX2 analytically ! ! D113 D(3,4,5,6) 0.0034 calculate D2E/DX2 analytically ! ! D114 D(3,4,5,11) 169.7969 calculate D2E/DX2 analytically ! ! D115 D(3,4,5,18) 51.3071 calculate D2E/DX2 analytically ! ! D116 D(3,4,5,22) 70.6518 calculate D2E/DX2 analytically ! ! D117 D(10,4,5,6) -169.7942 calculate D2E/DX2 analytically ! ! D118 D(10,4,5,11) -0.0007 calculate D2E/DX2 analytically ! ! D119 D(10,4,5,18) -118.4905 calculate D2E/DX2 analytically ! ! D120 D(10,4,5,22) -99.1459 calculate D2E/DX2 analytically ! ! D121 D(20,4,5,6) -51.3005 calculate D2E/DX2 analytically ! ! D122 D(20,4,5,11) 118.493 calculate D2E/DX2 analytically ! ! D123 D(20,4,5,18) 0.0031 calculate D2E/DX2 analytically ! ! D124 D(20,4,5,22) 19.3478 calculate D2E/DX2 analytically ! ! D125 D(23,4,5,6) -70.6411 calculate D2E/DX2 analytically ! ! D126 D(23,4,5,11) 99.1524 calculate D2E/DX2 analytically ! ! D127 D(23,4,5,18) -19.3375 calculate D2E/DX2 analytically ! ! D128 D(23,4,5,22) 0.0072 calculate D2E/DX2 analytically ! ! D129 D(5,4,20,2) 91.463 calculate D2E/DX2 analytically ! ! D130 D(5,4,20,9) 153.2685 calculate D2E/DX2 analytically ! ! D131 D(5,4,20,17) 112.8045 calculate D2E/DX2 analytically ! ! D132 D(5,4,20,18) -0.0059 calculate D2E/DX2 analytically ! ! D133 D(10,4,20,2) -145.4591 calculate D2E/DX2 analytically ! ! D134 D(10,4,20,9) -83.6535 calculate D2E/DX2 analytically ! ! D135 D(10,4,20,17) -124.1176 calculate D2E/DX2 analytically ! ! D136 D(10,4,20,18) 123.072 calculate D2E/DX2 analytically ! ! D137 D(20,4,23,3) 60.5892 calculate D2E/DX2 analytically ! ! D138 D(4,5,6,1) -32.4448 calculate D2E/DX2 analytically ! ! D139 D(4,5,6,12) 168.5153 calculate D2E/DX2 analytically ! ! D140 D(4,5,6,16) 63.532 calculate D2E/DX2 analytically ! ! D141 D(11,5,6,1) 157.8947 calculate D2E/DX2 analytically ! ! D142 D(11,5,6,12) -1.1452 calculate D2E/DX2 analytically ! ! D143 D(11,5,6,16) -106.1285 calculate D2E/DX2 analytically ! ! D144 D(4,5,18,1) -91.4663 calculate D2E/DX2 analytically ! ! D145 D(4,5,18,12) -153.273 calculate D2E/DX2 analytically ! ! D146 D(4,5,18,16) -112.824 calculate D2E/DX2 analytically ! ! D147 D(4,5,18,20) -0.0059 calculate D2E/DX2 analytically ! ! D148 D(11,5,18,1) 145.458 calculate D2E/DX2 analytically ! ! D149 D(11,5,18,12) 83.6513 calculate D2E/DX2 analytically ! ! D150 D(11,5,18,16) 124.1003 calculate D2E/DX2 analytically ! ! D151 D(11,5,18,20) -123.0816 calculate D2E/DX2 analytically ! ! D152 D(1,6,16,7) -19.4496 calculate D2E/DX2 analytically ! ! D153 D(1,6,16,15) 37.9007 calculate D2E/DX2 analytically ! ! D154 D(1,6,16,19) -93.7365 calculate D2E/DX2 analytically ! ! D155 D(5,6,16,7) -138.3819 calculate D2E/DX2 analytically ! ! D156 D(5,6,16,15) -81.0315 calculate D2E/DX2 analytically ! ! D157 D(5,6,16,19) 147.3312 calculate D2E/DX2 analytically ! ! D158 D(12,6,16,7) 98.0339 calculate D2E/DX2 analytically ! ! D159 D(12,6,16,15) 155.3842 calculate D2E/DX2 analytically ! ! D160 D(12,6,16,19) 23.7469 calculate D2E/DX2 analytically ! ! D161 D(22,6,16,7) -179.7607 calculate D2E/DX2 analytically ! ! D162 D(22,6,16,15) -122.4103 calculate D2E/DX2 analytically ! ! D163 D(22,6,16,19) 105.9524 calculate D2E/DX2 analytically ! ! D164 D(18,6,22,5) 110.116 calculate D2E/DX2 analytically ! ! D165 D(1,7,15,8) -53.3354 calculate D2E/DX2 analytically ! ! D166 D(1,7,15,17) -18.0532 calculate D2E/DX2 analytically ! ! D167 D(19,7,15,8) -172.5793 calculate D2E/DX2 analytically ! ! D168 D(19,7,15,17) -137.297 calculate D2E/DX2 analytically ! ! D169 D(1,7,16,6) 26.9383 calculate D2E/DX2 analytically ! ! D170 D(1,7,16,18) 3.8532 calculate D2E/DX2 analytically ! ! D171 D(2,8,15,7) 53.3219 calculate D2E/DX2 analytically ! ! D172 D(2,8,15,16) 18.0136 calculate D2E/DX2 analytically ! ! D173 D(21,8,15,7) 172.6078 calculate D2E/DX2 analytically ! ! D174 D(21,8,15,16) 137.2995 calculate D2E/DX2 analytically ! ! D175 D(2,8,17,3) -26.9535 calculate D2E/DX2 analytically ! ! D176 D(2,8,17,20) -3.8854 calculate D2E/DX2 analytically ! ! D177 D(8,15,16,6) -8.4344 calculate D2E/DX2 analytically ! ! D178 D(8,15,16,18) -62.3394 calculate D2E/DX2 analytically ! ! D179 D(8,15,16,19) 118.1322 calculate D2E/DX2 analytically ! ! D180 D(17,15,16,6) 54.5787 calculate D2E/DX2 analytically ! ! D181 D(17,15,16,18) 0.6737 calculate D2E/DX2 analytically ! ! D182 D(17,15,16,19) -178.8547 calculate D2E/DX2 analytically ! ! D183 D(7,15,17,3) 8.4597 calculate D2E/DX2 analytically ! ! D184 D(7,15,17,20) 62.3624 calculate D2E/DX2 analytically ! ! D185 D(7,15,17,21) -118.0906 calculate D2E/DX2 analytically ! ! D186 D(16,15,17,3) -54.5737 calculate D2E/DX2 analytically ! ! D187 D(16,15,17,20) -0.671 calculate D2E/DX2 analytically ! ! D188 D(16,15,17,21) 178.876 calculate D2E/DX2 analytically ! ! D189 D(7,16,18,1) -1.4819 calculate D2E/DX2 analytically ! ! D190 D(7,16,18,5) 15.9979 calculate D2E/DX2 analytically ! ! D191 D(7,16,18,12) 45.3552 calculate D2E/DX2 analytically ! ! D192 D(7,16,18,20) -89.2445 calculate D2E/DX2 analytically ! ! D193 D(7,16,18,22) 114.4835 calculate D2E/DX2 analytically ! ! D194 D(15,16,18,1) 87.3443 calculate D2E/DX2 analytically ! ! D195 D(15,16,18,5) 104.8241 calculate D2E/DX2 analytically ! ! D196 D(15,16,18,12) 134.1815 calculate D2E/DX2 analytically ! ! D197 D(15,16,18,20) -0.4182 calculate D2E/DX2 analytically ! ! D198 D(15,16,18,22) -156.6902 calculate D2E/DX2 analytically ! ! D199 D(19,16,18,1) -93.253 calculate D2E/DX2 analytically ! ! D200 D(19,16,18,5) -75.7732 calculate D2E/DX2 analytically ! ! D201 D(19,16,18,12) -46.4159 calculate D2E/DX2 analytically ! ! D202 D(19,16,18,20) 178.9844 calculate D2E/DX2 analytically ! ! D203 D(19,16,18,22) 22.7124 calculate D2E/DX2 analytically ! ! D204 D(8,17,20,2) 1.4943 calculate D2E/DX2 analytically ! ! D205 D(8,17,20,4) -15.9725 calculate D2E/DX2 analytically ! ! D206 D(8,17,20,9) -45.3396 calculate D2E/DX2 analytically ! ! D207 D(8,17,20,18) 89.2633 calculate D2E/DX2 analytically ! ! D208 D(8,17,20,23) -114.4615 calculate D2E/DX2 analytically ! ! D209 D(15,17,20,2) -87.3582 calculate D2E/DX2 analytically ! ! D210 D(15,17,20,4) -104.8249 calculate D2E/DX2 analytically ! ! D211 D(15,17,20,9) -134.1921 calculate D2E/DX2 analytically ! ! D212 D(15,17,20,18) 0.4108 calculate D2E/DX2 analytically ! ! D213 D(15,17,20,23) 156.6861 calculate D2E/DX2 analytically ! ! D214 D(21,17,20,2) 93.2156 calculate D2E/DX2 analytically ! ! D215 D(21,17,20,4) 75.7488 calculate D2E/DX2 analytically ! ! D216 D(21,17,20,9) 46.3817 calculate D2E/DX2 analytically ! ! D217 D(21,17,20,18) -179.0154 calculate D2E/DX2 analytically ! ! D218 D(21,17,20,23) -22.7402 calculate D2E/DX2 analytically ! ! D219 D(1,18,20,2) 0.0039 calculate D2E/DX2 analytically ! ! D220 D(1,18,20,3) 27.0188 calculate D2E/DX2 analytically ! ! D221 D(1,18,20,4) 53.9584 calculate D2E/DX2 analytically ! ! D222 D(1,18,20,9) 26.504 calculate D2E/DX2 analytically ! ! D223 D(1,18,20,17) -78.4952 calculate D2E/DX2 analytically ! ! D224 D(1,18,20,23) 127.1517 calculate D2E/DX2 analytically ! ! D225 D(5,18,20,2) -53.9513 calculate D2E/DX2 analytically ! ! D226 D(5,18,20,3) -26.9364 calculate D2E/DX2 analytically ! ! D227 D(5,18,20,4) 0.0032 calculate D2E/DX2 analytically ! ! D228 D(5,18,20,9) -27.4512 calculate D2E/DX2 analytically ! ! D229 D(5,18,20,17) -132.4504 calculate D2E/DX2 analytically ! ! D230 D(5,18,20,23) 73.1965 calculate D2E/DX2 analytically ! ! D231 D(6,18,20,2) -27.0089 calculate D2E/DX2 analytically ! ! D232 D(6,18,20,3) 0.006 calculate D2E/DX2 analytically ! ! D233 D(6,18,20,4) 26.9456 calculate D2E/DX2 analytically ! ! D234 D(6,18,20,9) -0.5088 calculate D2E/DX2 analytically ! ! D235 D(6,18,20,17) -105.508 calculate D2E/DX2 analytically ! ! D236 D(6,18,20,23) 100.139 calculate D2E/DX2 analytically ! ! D237 D(12,18,20,2) -26.4902 calculate D2E/DX2 analytically ! ! D238 D(12,18,20,3) 0.5247 calculate D2E/DX2 analytically ! ! D239 D(12,18,20,4) 27.4642 calculate D2E/DX2 analytically ! ! D240 D(12,18,20,9) 0.0099 calculate D2E/DX2 analytically ! ! D241 D(12,18,20,17) -104.9893 calculate D2E/DX2 analytically ! ! D242 D(12,18,20,23) 100.6576 calculate D2E/DX2 analytically ! ! D243 D(16,18,20,2) 78.5035 calculate D2E/DX2 analytically ! ! D244 D(16,18,20,3) 105.5184 calculate D2E/DX2 analytically ! ! D245 D(16,18,20,4) 132.4579 calculate D2E/DX2 analytically ! ! D246 D(16,18,20,9) 105.0036 calculate D2E/DX2 analytically ! ! D247 D(16,18,20,17) 0.0044 calculate D2E/DX2 analytically ! ! D248 D(16,18,20,23) -154.3487 calculate D2E/DX2 analytically ! ! D249 D(22,18,20,2) -127.147 calculate D2E/DX2 analytically ! ! D250 D(22,18,20,3) -100.1321 calculate D2E/DX2 analytically ! ! D251 D(22,18,20,4) -73.1925 calculate D2E/DX2 analytically ! ! D252 D(22,18,20,9) -100.6469 calculate D2E/DX2 analytically ! ! D253 D(22,18,20,17) 154.3539 calculate D2E/DX2 analytically ! ! D254 D(22,18,20,23) 0.0009 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.521761 3 6 0 1.363297 0.000000 2.120384 4 6 0 2.414270 -0.616224 1.464630 5 6 0 2.414254 -0.616342 0.057318 6 6 0 1.363336 -0.000184 -0.598592 7 1 0 -0.596351 0.871466 -0.384944 8 1 0 -0.596190 0.871606 1.906795 9 1 0 1.409649 0.191443 3.204993 10 1 0 3.309699 -0.945273 2.011503 11 1 0 3.309690 -0.945478 -0.489500 12 1 0 1.409780 0.191083 -1.683226 13 1 0 -0.524024 -0.926557 -0.368587 14 1 0 -0.524082 -0.926510 1.890347 15 8 0 0.163263 3.245284 0.760381 16 6 0 0.856198 2.787090 -0.378840 17 6 0 0.855860 2.787242 1.899885 18 6 0 2.033753 1.988512 0.061429 19 8 0 0.395359 3.118105 -1.459039 20 6 0 2.033623 1.988633 1.460078 21 8 0 0.394458 3.118073 2.979891 22 1 0 2.897046 1.859541 -0.594858 23 1 0 2.896759 1.859795 2.116583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521761 0.000000 3 C 2.520834 1.488935 0.000000 4 C 2.890255 2.492328 1.383579 0.000000 5 C 2.492346 2.890172 2.395962 1.407313 0.000000 6 C 1.488958 2.520830 2.718976 2.396008 1.383582 7 H 1.123953 2.179590 3.297930 3.833796 3.387169 8 H 2.179681 1.124007 2.155204 3.387037 3.833710 9 H 3.506528 2.203867 1.102350 2.165746 3.401413 10 H 3.986702 3.476708 2.166536 1.099607 2.174593 11 H 3.476721 3.986621 3.390261 2.174583 1.099611 12 H 2.203915 3.506556 3.808691 3.401433 2.165732 13 H 1.126483 2.169452 3.258138 3.477149 2.985147 14 H 2.169446 1.126471 2.115073 2.985201 3.477070 15 O 3.337170 3.337398 3.717736 4.524848 4.524756 16 C 2.940147 3.480406 3.777716 4.172351 3.768437 17 C 3.480054 2.940101 2.841624 3.768511 4.172293 18 C 2.845014 3.197327 2.939896 2.983022 2.632501 19 O 3.465210 4.331750 4.844765 5.154518 4.507923 20 C 3.197203 2.845011 2.200001 2.632527 2.983038 21 O 4.331019 3.464696 3.376356 4.507842 5.154306 22 H 3.493512 4.041144 3.630815 3.256375 2.605459 23 H 4.041036 3.493403 2.410469 2.605477 3.256477 6 7 8 9 10 6 C 0.000000 7 H 2.155410 0.000000 8 H 3.297988 2.291740 0.000000 9 H 3.808691 4.168227 2.484216 0.000000 10 H 3.390298 4.929577 4.309059 2.515301 0.000000 11 H 2.166513 4.309220 4.929496 4.307206 2.501003 12 H 1.102348 2.484556 4.168367 4.888220 4.307206 13 H 2.114993 1.799551 2.901028 4.214200 4.512495 14 H 3.258104 2.900843 1.799637 2.591799 3.835741 15 O 3.717533 2.742954 2.743243 4.105551 5.387591 16 C 2.841544 2.404070 3.317022 4.459546 5.065959 17 C 3.777521 3.316558 2.403780 2.957729 4.468272 18 C 2.200000 2.892143 3.401390 3.674365 3.746721 19 O 3.376548 2.680402 4.166385 5.598869 6.086795 20 C 2.939864 3.401313 2.891923 2.581466 3.246575 21 O 4.844357 4.165461 2.679465 3.105873 5.093839 22 H 2.410573 3.636507 4.408740 4.408375 3.851023 23 H 3.630852 4.408657 3.636100 2.485867 2.837247 11 12 13 14 15 11 H 0.000000 12 H 2.515236 0.000000 13 H 3.835667 2.591716 0.000000 14 H 4.512409 4.214174 2.258934 0.000000 15 O 5.387457 4.105261 4.376207 4.376429 0.000000 16 C 4.468101 2.957555 3.961854 4.565655 1.409939 17 C 5.065929 4.459322 4.565341 3.961853 1.409951 18 C 3.246511 2.581456 3.901892 4.287751 2.359395 19 O 5.093725 3.105925 4.288781 5.331291 2.235144 20 C 3.746760 3.674334 4.287645 3.901928 2.359447 21 O 6.086682 5.598466 5.330567 4.288295 2.235142 22 H 2.837165 2.486013 4.417834 5.063836 3.351198 23 H 3.851199 4.408431 5.063752 4.417786 3.351249 16 17 18 19 20 16 C 0.000000 17 C 2.278725 0.000000 18 C 1.489362 2.324934 0.000000 19 O 1.220153 3.406449 2.504424 0.000000 20 C 2.324968 1.489406 1.398649 3.532825 0.000000 21 O 3.406439 1.220146 3.532792 4.438930 2.504462 22 H 2.252126 3.354223 1.092072 2.930739 2.232694 23 H 3.354236 2.252196 2.232712 4.541521 1.092064 21 22 23 21 O 0.000000 22 H 4.541550 0.000000 23 H 2.930883 2.711440 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.961752 -0.760684 1.439207 2 6 0 0.962162 0.761077 1.438899 3 6 0 1.384454 1.359324 0.142481 4 6 0 2.295639 0.703160 -0.665901 5 6 0 2.295366 -0.704152 -0.665564 6 6 0 1.383907 -1.359652 0.143052 7 1 0 -0.051643 -1.145294 1.736488 8 1 0 -0.051108 1.146445 1.735827 9 1 0 1.217064 2.443957 0.038909 10 1 0 2.885924 1.249722 -1.415548 11 1 0 2.885441 -1.251281 -1.414969 12 1 0 1.216129 -2.444262 0.039887 13 1 0 1.680414 -1.129305 2.224450 14 1 0 1.680961 1.129629 2.224033 15 8 0 -2.073283 0.000281 0.278947 16 6 0 -1.423354 -1.139220 -0.237828 17 6 0 -1.422989 1.139504 -0.238016 18 6 0 -0.299287 -0.699431 -1.110329 19 8 0 -1.881086 -2.219227 0.098086 20 6 0 -0.299065 0.699217 -1.110526 21 8 0 -1.880138 2.219702 0.098053 22 1 0 0.090478 -1.355981 -1.891128 23 1 0 0.090879 1.355459 -1.891483 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2167814 0.8825078 0.6767506 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6392175013 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Simple Huckel Guess. Initial guess 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) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.509878382665E-01 A.U. after 16 cycles Convg = 0.8132D-08 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 69 RMS=1.28D-02 Max=1.01D-01 AX will form 69 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.70D-03 Max=3.71D-02 LinEq1: Iter= 2 NonCon= 69 RMS=6.34D-04 Max=6.60D-03 LinEq1: Iter= 3 NonCon= 69 RMS=1.23D-04 Max=1.84D-03 LinEq1: Iter= 4 NonCon= 69 RMS=2.65D-05 Max=4.05D-04 LinEq1: Iter= 5 NonCon= 45 RMS=5.62D-06 Max=7.65D-05 LinEq1: Iter= 6 NonCon= 8 RMS=1.35D-06 Max=1.48D-05 LinEq1: Iter= 7 NonCon= 0 RMS=3.52D-07 Max=4.90D-06 Linear equations converged to 1.000D-06 1.000D-05 after 7 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55735 -1.45643 -1.44641 -1.37129 -1.23669 Alpha occ. eigenvalues -- -1.18827 -1.18286 -0.97237 -0.89411 -0.86645 Alpha occ. eigenvalues -- -0.83324 -0.81355 -0.68109 -0.66455 -0.65471 Alpha occ. eigenvalues -- -0.64492 -0.63323 -0.59214 -0.58303 -0.57123 Alpha occ. eigenvalues -- -0.55604 -0.55032 -0.54519 -0.53058 -0.52119 Alpha occ. eigenvalues -- -0.47890 -0.46854 -0.45637 -0.45534 -0.44448 Alpha occ. eigenvalues -- -0.43413 -0.42688 -0.36890 -0.34146 Alpha virt. eigenvalues -- -0.04188 -0.01919 0.03528 0.05096 0.06232 Alpha virt. eigenvalues -- 0.06518 0.09033 0.10374 0.11634 0.11950 Alpha virt. eigenvalues -- 0.12452 0.12895 0.13442 0.13836 0.14279 Alpha virt. eigenvalues -- 0.14552 0.14904 0.15342 0.15658 0.15939 Alpha virt. eigenvalues -- 0.15945 0.16535 0.17813 0.18308 0.19263 Alpha virt. eigenvalues -- 0.19383 0.22466 0.22807 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.149840 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149848 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094663 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148593 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148597 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.094650 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.893871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.893879 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861982 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860953 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.860960 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861978 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897002 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.896988 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264039 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.676871 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.676878 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.198011 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.260193 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.197992 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.260191 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.826016 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.826008 Mulliken atomic charges: 1 1 C -0.149840 2 C -0.149848 3 C -0.094663 4 C -0.148593 5 C -0.148597 6 C -0.094650 7 H 0.106129 8 H 0.106121 9 H 0.138018 10 H 0.139047 11 H 0.139040 12 H 0.138022 13 H 0.102998 14 H 0.103012 15 O -0.264039 16 C 0.323129 17 C 0.323122 18 C -0.198011 19 O -0.260193 20 C -0.197992 21 O -0.260191 22 H 0.173984 23 H 0.173992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059287 2 C 0.059285 3 C 0.043355 4 C -0.009545 5 C -0.009556 6 C 0.043372 15 O -0.264039 16 C 0.323129 17 C 0.323122 18 C -0.024027 19 O -0.260193 20 C -0.023999 21 O -0.260191 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.149840 2 C -0.149848 3 C -0.094663 4 C -0.148593 5 C -0.148597 6 C -0.094650 7 H 0.106129 8 H 0.106121 9 H 0.138018 10 H 0.139047 11 H 0.139040 12 H 0.138022 13 H 0.102998 14 H 0.103012 15 O -0.264039 16 C 0.323129 17 C 0.323122 18 C -0.198011 19 O -0.260193 20 C -0.197992 21 O -0.260191 22 H 0.173984 23 H 0.173992 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059287 2 C 0.059285 3 C 0.043355 4 C -0.009545 5 C -0.009556 6 C 0.043372 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.264039 16 C 0.323129 17 C 0.323122 18 C -0.024027 19 O -0.260193 20 C -0.023999 21 O -0.260191 22 H 0.000000 23 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.0493 Y= -0.0007 Z= -1.8536 Tot= 5.3788 N-N= 4.706392175013D+02 E-N=-8.433789153994D+02 KE=-4.715701528966D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.253 0.007 118.857 -11.779 -0.003 51.544 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004547 -0.000008884 0.000012160 2 6 -0.000013282 0.000040975 -0.000001617 3 6 -0.002889925 -0.008612787 0.002854940 4 6 0.000000489 -0.000016732 -0.000004148 5 6 0.000011626 -0.000014658 -0.000005624 6 6 -0.002906460 -0.008592709 -0.002838990 7 1 0.000006069 -0.000004021 -0.000024542 8 1 -0.000004490 -0.000036133 0.000002418 9 1 -0.000001588 -0.000000679 0.000000570 10 1 0.000000070 -0.000000324 0.000000682 11 1 -0.000000969 -0.000002446 -0.000000211 12 1 -0.000005790 -0.000000956 -0.000000593 13 1 -0.000002704 0.000000733 0.000003188 14 1 0.000001023 0.000001604 0.000001337 15 8 -0.000001456 -0.000005038 0.000008277 16 6 0.000011164 0.000011615 -0.000000494 17 6 0.000015823 -0.000026533 -0.000016019 18 6 0.002899017 0.008591524 0.002838002 19 8 0.000000417 0.000006044 -0.000010377 20 6 0.002860585 0.008616760 -0.002842367 21 8 0.000006011 0.000023528 0.000022203 22 1 0.000003993 0.000012225 0.000000992 23 1 0.000005829 0.000016891 0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.008616760 RMS 0.002289915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002163304 RMS 0.000319367 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01917 0.00031 0.00101 0.00236 0.00265 Eigenvalues --- 0.00289 0.00345 0.00417 0.00579 0.00669 Eigenvalues --- 0.00744 0.00758 0.00788 0.00875 0.00978 Eigenvalues --- 0.00994 0.01082 0.01115 0.01293 0.01365 Eigenvalues --- 0.01403 0.01466 0.01608 0.01748 0.01885 Eigenvalues --- 0.02015 0.02227 0.02683 0.02913 0.02998 Eigenvalues --- 0.03189 0.03482 0.03705 0.03987 0.05143 Eigenvalues --- 0.05281 0.05557 0.05852 0.07377 0.10430 Eigenvalues --- 0.11757 0.13431 0.14562 0.19809 0.21584 Eigenvalues --- 0.23070 0.23930 0.24631 0.25552 0.26074 Eigenvalues --- 0.27116 0.27640 0.29172 0.32529 0.33343 Eigenvalues --- 0.34587 0.35680 0.37558 0.38144 0.42082 Eigenvalues --- 0.60040 0.91307 0.92066 Eigenvectors required to have negative eigenvalues: R25 R13 R34 R33 R24 1 0.31029 0.30912 0.20726 0.20582 0.17705 R12 R9 R5 R14 R26 1 0.17583 0.16326 0.16320 0.13942 0.13750 RFO step: Lambda0=1.664100097D-03 Lambda=-4.30347202D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815776 RMS(Int)= 0.00024858 Iteration 2 RMS(Cart)= 0.00014964 RMS(Int)= 0.00015378 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87571 0.00033 0.00000 0.00061 0.00062 2.87634 R2 2.81372 -0.00024 0.00000 0.00152 0.00150 2.81522 R3 2.12396 0.00015 0.00000 0.00015 0.00019 2.12416 R4 2.12874 0.00000 0.00000 -0.00061 -0.00061 2.12813 R5 5.37630 0.00111 0.00000 -0.02695 -0.02693 5.34936 R6 2.81368 -0.00024 0.00000 0.00156 0.00153 2.81521 R7 2.12407 0.00014 0.00000 0.00005 0.00009 2.12416 R8 2.12872 0.00000 0.00000 -0.00059 -0.00059 2.12813 R9 5.37629 0.00110 0.00000 -0.02706 -0.02704 5.34925 R10 2.61459 -0.00020 0.00000 0.02032 0.02037 2.63495 R11 2.08314 -0.00041 0.00000 -0.00026 -0.00020 2.08294 R12 5.36989 0.00105 0.00000 -0.03219 -0.03239 5.33750 R13 4.15740 0.00216 0.00000 -0.06503 -0.06522 4.09218 R14 4.55513 0.00133 0.00000 0.02237 0.02220 4.57733 R15 2.65944 0.00038 0.00000 -0.02058 -0.02033 2.63910 R16 2.07796 0.00000 0.00000 -0.00019 -0.00019 2.07777 R17 4.97475 0.00111 0.00000 -0.00033 -0.00041 4.97435 R18 4.92364 0.00064 0.00000 0.07279 0.07311 4.99674 R19 2.61459 -0.00019 0.00000 0.02031 0.02036 2.63495 R20 2.07796 0.00000 0.00000 -0.00020 -0.00020 2.07777 R21 4.97471 0.00111 0.00000 -0.00043 -0.00050 4.97421 R22 4.92360 0.00064 0.00000 0.07254 0.07287 4.99647 R23 2.08314 -0.00042 0.00000 -0.00026 -0.00020 2.08294 R24 5.36974 0.00106 0.00000 -0.03233 -0.03253 5.33721 R25 4.15740 0.00216 0.00000 -0.06503 -0.06522 4.09218 R26 4.55532 0.00131 0.00000 0.02234 0.02217 4.57749 R27 5.18343 0.00019 0.00000 0.02368 0.02375 5.20718 R28 4.54303 0.00030 0.00000 0.01942 0.01950 4.56253 R29 5.06523 -0.00004 0.00000 0.02131 0.02135 5.08657 R30 5.18398 0.00019 0.00000 0.02386 0.02393 5.20791 R31 4.54249 0.00030 0.00000 0.01983 0.01992 4.56241 R32 5.06345 -0.00003 0.00000 0.02241 0.02244 5.08590 R33 4.87826 0.00128 0.00000 -0.04961 -0.04979 4.82848 R34 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2.06180 -0.00018 0.00000 0.00009 0.00011 2.06190 D180 0.95258 0.00025 0.00000 -0.00937 -0.00935 0.94322 D181 0.01176 -0.00018 0.00000 0.00491 0.00493 0.01668 D182 -3.12160 -0.00010 0.00000 -0.00083 -0.00083 -3.12243 D183 0.14765 -0.00017 0.00000 0.00838 0.00835 0.15600 D184 1.08843 0.00026 0.00000 -0.00595 -0.00598 1.08245 D185 -2.06107 0.00017 0.00000 -0.00052 -0.00054 -2.06160 D186 -0.95249 -0.00025 0.00000 0.00940 0.00938 -0.94311 D187 -0.01171 0.00018 0.00000 -0.00493 -0.00495 -0.01666 D188 3.12198 0.00010 0.00000 0.00050 0.00049 3.12247 D189 -0.02586 0.00006 0.00000 -0.00104 -0.00107 -0.02694 D190 0.27922 0.00006 0.00000 -0.00371 -0.00386 0.27535 D191 0.79160 -0.00021 0.00000 0.00517 0.00518 0.79678 D192 -1.55761 0.00004 0.00000 -0.00304 -0.00305 -1.56066 D193 1.99811 -0.00043 0.00000 0.05671 0.05674 2.05486 D194 1.52445 0.00014 0.00000 -0.00098 -0.00101 1.52344 D195 1.82953 0.00014 0.00000 -0.00366 -0.00380 1.82573 D196 2.34191 -0.00013 0.00000 0.00522 0.00524 2.34715 D197 -0.00730 0.00011 0.00000 -0.00299 -0.00299 -0.01029 D198 -2.73476 -0.00036 0.00000 0.05677 0.05681 -2.67795 D199 -1.62757 0.00004 0.00000 0.00629 0.00628 -1.62129 D200 -1.32249 0.00004 0.00000 0.00361 0.00349 -1.31900 D201 -0.81011 -0.00023 0.00000 0.01250 0.01253 -0.79758 D202 3.12387 0.00001 0.00000 0.00428 0.00430 3.12817 D203 0.39641 -0.00046 0.00000 0.06404 0.06410 0.46050 D204 0.02608 -0.00006 0.00000 0.00099 0.00102 0.02710 D205 -0.27877 -0.00007 0.00000 0.00372 0.00388 -0.27490 D206 -0.79133 0.00021 0.00000 -0.00523 -0.00524 -0.79657 D207 1.55794 -0.00004 0.00000 0.00303 0.00304 1.56098 D208 -1.99773 0.00042 0.00000 -0.05681 -0.05684 -2.05457 D209 -1.52469 -0.00014 0.00000 0.00101 0.00104 -1.52365 D210 -1.82954 -0.00014 0.00000 0.00375 0.00389 -1.82565 D211 -2.34209 0.00013 0.00000 -0.00521 -0.00523 -2.34732 D212 0.00717 -0.00011 0.00000 0.00305 0.00305 0.01023 D213 2.73469 0.00034 0.00000 -0.05679 -0.05683 2.67786 D214 1.62692 -0.00004 0.00000 -0.00586 -0.00586 1.62106 D215 1.32207 -0.00004 0.00000 -0.00313 -0.00300 1.31906 D216 0.80951 0.00024 0.00000 -0.01208 -0.01212 0.79739 D217 -3.12441 -0.00001 0.00000 -0.00382 -0.00384 -3.12825 D218 -0.39689 0.00045 0.00000 -0.06366 -0.06372 -0.46061 D219 0.00007 0.00000 0.00000 0.00001 0.00001 0.00008 D220 0.47157 -0.00013 0.00000 0.00137 0.00132 0.47289 D221 0.94175 -0.00028 0.00000 0.00385 0.00373 0.94549 D222 0.46258 -0.00013 0.00000 0.00424 0.00420 0.46679 D223 -1.37000 0.00009 0.00000 -0.01041 -0.01039 -1.38039 D224 2.21922 -0.00040 0.00000 0.05012 0.04981 2.26903 D225 -0.94163 0.00028 0.00000 -0.00383 -0.00371 -0.94534 D226 -0.47013 0.00015 0.00000 -0.00247 -0.00240 -0.47253 D227 0.00006 0.00000 0.00000 0.00002 0.00002 0.00007 D228 -0.47911 0.00016 0.00000 0.00040 0.00048 -0.47863 D229 -2.31170 0.00037 0.00000 -0.01425 -0.01411 -2.32581 D230 1.27752 -0.00012 0.00000 0.04629 0.04609 1.32361 D231 -0.47139 0.00013 0.00000 -0.00128 -0.00123 -0.47263 D232 0.00010 0.00000 0.00000 0.00008 0.00008 0.00018 D233 0.47029 -0.00015 0.00000 0.00257 0.00249 0.47278 D234 -0.00888 0.00000 0.00000 0.00295 0.00296 -0.00592 D235 -1.84146 0.00022 0.00000 -0.01169 -0.01163 -1.85310 D236 1.74775 -0.00027 0.00000 0.04884 0.04857 1.79632 D237 -0.46234 0.00013 0.00000 -0.00403 -0.00400 -0.46634 D238 0.00916 0.00000 0.00000 -0.00268 -0.00269 0.00647 D239 0.47934 -0.00015 0.00000 -0.00019 -0.00027 0.47907 D240 0.00017 0.00000 0.00000 0.00019 0.00019 0.00037 D241 -1.83241 0.00022 0.00000 -0.01445 -0.01440 -1.84681 D242 1.75681 -0.00027 0.00000 0.04608 0.04580 1.80261 D243 1.37014 -0.00009 0.00000 0.01038 0.01036 1.38051 D244 1.84164 -0.00022 0.00000 0.01173 0.01167 1.85332 D245 2.31183 -0.00037 0.00000 0.01422 0.01409 2.32592 D246 1.83266 -0.00021 0.00000 0.01460 0.01456 1.84722 D247 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00004 D248 -2.69389 -0.00049 0.00000 0.06049 0.06016 -2.63373 D249 -2.21913 0.00040 0.00000 -0.05006 -0.04974 -2.26888 D250 -1.74763 0.00028 0.00000 -0.04870 -0.04844 -1.79607 D251 -1.27745 0.00012 0.00000 -0.04621 -0.04602 -1.32347 D252 -1.75662 0.00028 0.00000 -0.04583 -0.04555 -1.80217 D253 2.69398 0.00049 0.00000 -0.06048 -0.06015 2.63384 D254 0.00002 0.00000 0.00000 0.00006 0.00006 0.00007 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.062919 0.001800 NO RMS Displacement 0.008192 0.001200 NO Predicted change in Energy= 6.725952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001012 -0.001393 -0.000161 2 6 0 0.000994 -0.001354 1.521931 3 6 0 1.367173 0.019078 2.115631 4 6 0 2.414812 -0.625750 1.459215 5 6 0 2.414817 -0.625838 0.062662 6 6 0 1.367203 0.018933 -0.593851 7 1 0 -0.603776 0.864392 -0.385064 8 1 0 -0.603831 0.864424 1.906794 9 1 0 1.416715 0.203259 3.201251 10 1 0 3.295057 -0.978569 2.015633 11 1 0 3.295065 -0.978732 -0.493704 12 1 0 1.416759 0.202995 -1.679488 13 1 0 -0.511182 -0.933710 -0.369857 14 1 0 -0.511169 -0.933674 1.891661 15 8 0 0.165639 3.249523 0.760386 16 6 0 0.855127 2.788149 -0.379205 17 6 0 0.854761 2.788330 1.900271 18 6 0 2.024586 1.977302 0.055744 19 8 0 0.393055 3.122668 -1.458264 20 6 0 2.024383 1.977438 1.465834 21 8 0 0.392312 3.122990 2.979123 22 1 0 2.905259 1.890261 -0.585060 23 1 0 2.904878 1.890582 2.106910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522092 0.000000 3 C 2.518610 1.489746 0.000000 4 C 2.888950 2.494057 1.394357 0.000000 5 C 2.494060 2.888942 2.393357 1.396553 0.000000 6 C 1.489751 2.518625 2.709482 2.393362 1.394358 7 H 1.124055 2.179883 3.294339 3.838458 3.396048 8 H 2.179897 1.124057 2.154781 3.396049 3.838481 9 H 3.506442 2.205957 1.102246 2.172129 3.396226 10 H 3.983595 3.471245 2.173024 1.099506 2.171022 11 H 3.471248 3.983586 3.394263 2.171021 1.099507 12 H 2.205959 3.506456 3.799897 3.396231 2.172135 13 H 1.126159 2.170363 3.257864 3.464359 2.973773 14 H 2.170361 1.126158 2.118035 2.973751 3.464303 15 O 3.342751 3.342941 3.703532 4.534851 4.534759 16 C 2.941893 3.482124 3.762201 4.179367 3.779310 17 C 3.481821 2.941835 2.824482 3.779448 4.179368 18 C 2.830762 3.187430 2.917185 2.982933 2.632236 19 O 3.469800 4.335295 4.832587 5.162346 4.522392 20 C 3.187310 2.830701 2.165487 2.632312 2.983014 21 O 4.334861 3.469592 3.366043 4.522574 5.162362 22 H 3.514984 4.056153 3.627777 3.278706 2.644018 23 H 4.056077 3.514849 2.422218 2.644163 3.278945 6 7 8 9 10 6 C 0.000000 7 H 2.154797 0.000000 8 H 3.294397 2.291858 0.000000 9 H 3.799898 4.169068 2.489048 0.000000 10 H 3.394265 4.935661 4.313907 2.516064 0.000000 11 H 2.173021 4.313916 4.935687 4.310220 2.509336 12 H 1.102244 2.489085 4.169135 4.880739 4.310222 13 H 2.118025 1.800548 2.902587 4.214534 4.492219 14 H 3.257838 2.902601 1.800548 2.593141 3.808510 15 O 3.703298 2.755522 2.755908 4.099114 5.407926 16 C 2.824332 2.414389 3.324916 4.451595 5.086912 17 C 3.762020 3.324398 2.414321 2.948039 4.489752 18 C 2.165487 2.888108 3.401979 3.662096 3.767285 19 O 3.365908 2.691699 4.173375 5.593023 6.108168 20 C 2.917178 3.401751 2.888036 2.555121 3.264179 21 O 4.832362 4.172674 2.691340 3.102188 5.116349 22 H 2.422305 3.661384 4.424408 4.404304 3.891752 23 H 3.627895 4.424212 3.661159 2.501853 2.896998 11 12 13 14 15 11 H 0.000000 12 H 2.516068 0.000000 13 H 3.808528 2.593104 0.000000 14 H 4.492150 4.214502 2.261518 0.000000 15 O 5.407789 4.098733 4.385769 4.385999 0.000000 16 C 4.489521 2.947743 3.964735 4.568979 1.409584 17 C 5.086939 4.451345 4.568683 3.964739 1.409584 18 C 3.264069 2.555123 3.883973 4.274860 2.360243 19 O 5.116006 3.101838 4.296100 5.337933 2.233879 20 C 3.767408 3.662090 4.274767 3.883932 2.360252 21 O 6.108242 5.592720 5.337489 4.295973 2.233873 22 H 2.896794 2.502053 4.437701 5.077474 3.341157 23 H 3.892095 4.404459 5.077447 4.437582 3.341149 16 17 18 19 20 16 C 0.000000 17 C 2.279476 0.000000 18 C 1.488048 2.329921 0.000000 19 O 1.220566 3.406568 2.503193 0.000000 20 C 2.329931 1.488051 1.410090 3.538803 0.000000 21 O 3.406565 1.220565 3.538794 4.437387 2.503196 22 H 2.247580 3.344837 1.092607 2.931292 2.233765 23 H 3.344828 2.247583 2.233767 4.531860 1.092609 21 22 23 21 O 0.000000 22 H 4.531879 0.000000 23 H 2.931309 2.691971 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.963266 -0.760837 1.439039 2 6 0 0.963505 0.761255 1.438812 3 6 0 1.368274 1.354681 0.133686 4 6 0 2.306329 0.697970 -0.661936 5 6 0 2.306156 -0.698583 -0.661700 6 6 0 1.367920 -1.354801 0.134117 7 1 0 -0.047556 -1.145506 1.745258 8 1 0 -0.047179 1.146352 1.744950 9 1 0 1.208771 2.440314 0.029254 10 1 0 2.915063 1.254164 -1.389263 11 1 0 2.914757 -1.255173 -1.388837 12 1 0 1.208133 -2.440425 0.030040 13 1 0 1.690467 -1.130549 2.215393 14 1 0 1.690856 1.130969 2.215024 15 8 0 -2.075815 0.000093 0.273297 16 6 0 -1.423416 -1.139696 -0.238741 17 6 0 -1.423280 1.139780 -0.238797 18 6 0 -0.289527 -0.705088 -1.098797 19 8 0 -1.885043 -2.218618 0.096831 20 6 0 -0.289458 0.705002 -1.098862 21 8 0 -1.884760 2.218769 0.096759 22 1 0 0.066469 -1.346082 -1.908849 23 1 0 0.066544 1.345889 -1.908998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2206907 0.8821685 0.6761491 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.6964730915 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504245835590E-01 A.U. after 14 cycles Convg = 0.4324D-08 -V/T = 0.9989 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 -0.000183626 -0.000166537 0.000018421 2 6 -0.000183993 -0.000166093 -0.000019897 3 6 -0.000455086 0.001241427 0.000385948 4 6 0.000884905 -0.000507978 -0.001070536 5 6 0.000887211 -0.000507649 0.001069471 6 6 -0.000455863 0.001241643 -0.000380972 7 1 0.000026598 -0.000038982 -0.000008555 8 1 0.000024964 -0.000040417 0.000006693 9 1 -0.000030145 -0.000100657 0.000092638 10 1 -0.000057629 -0.000101220 0.000013062 11 1 -0.000057528 -0.000101516 -0.000012989 12 1 -0.000029692 -0.000100624 -0.000093608 13 1 -0.000035042 0.000009576 0.000017855 14 1 -0.000034374 0.000009353 -0.000017397 15 8 -0.000060775 0.000026722 -0.000000567 16 6 -0.000048987 0.000249365 -0.000115930 17 6 -0.000048164 0.000247690 0.000116108 18 6 -0.000164934 -0.000665968 -0.001430242 19 8 -0.000011841 -0.000026213 -0.000001759 20 6 -0.000162594 -0.000666514 0.001428979 21 8 -0.000011485 -0.000024671 0.000004001 22 1 0.000104221 0.000094185 -0.000025144 23 1 0.000103860 0.000095079 0.000024420 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430242 RMS 0.000443910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000816224 RMS 0.000094295 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02312 0.00031 0.00101 0.00242 0.00265 Eigenvalues --- 0.00289 0.00351 0.00417 0.00579 0.00669 Eigenvalues --- 0.00744 0.00761 0.00865 0.00875 0.00988 Eigenvalues --- 0.00994 0.01080 0.01115 0.01298 0.01365 Eigenvalues --- 0.01401 0.01466 0.01608 0.01748 0.01885 Eigenvalues --- 0.02013 0.02225 0.02683 0.02911 0.02998 Eigenvalues --- 0.03188 0.03481 0.03704 0.03986 0.05142 Eigenvalues --- 0.05280 0.05556 0.05851 0.07375 0.10426 Eigenvalues --- 0.11756 0.13426 0.14559 0.19807 0.21569 Eigenvalues --- 0.23067 0.23928 0.24630 0.25549 0.26059 Eigenvalues --- 0.27096 0.27617 0.29149 0.32527 0.33339 Eigenvalues --- 0.34583 0.35679 0.37554 0.38076 0.42077 Eigenvalues --- 0.60004 0.91305 0.92065 Eigenvectors required to have negative eigenvalues: R25 R13 R34 R33 R24 1 0.30966 0.30845 0.20435 0.20288 0.17586 R12 R9 R5 R14 R26 1 0.17466 0.15947 0.15944 0.13671 0.13478 RFO step: Lambda0=2.461734304D-05 Lambda=-1.33238841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00097464 RMS(Int)= 0.00000226 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87634 0.00013 0.00000 -0.00003 -0.00003 2.87631 R2 2.81522 0.00013 0.00000 0.00004 0.00004 2.81526 R3 2.12416 0.00002 0.00000 -0.00008 -0.00008 2.12408 R4 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R5 5.34936 0.00001 0.00000 0.00585 0.00585 5.35521 R6 2.81521 0.00013 0.00000 0.00005 0.00005 2.81526 R7 2.12416 0.00002 0.00000 -0.00008 -0.00008 2.12408 R8 2.12813 0.00000 0.00000 0.00001 0.00001 2.12814 R9 5.34925 0.00001 0.00000 0.00597 0.00597 5.35522 R10 2.63495 0.00082 0.00000 -0.00015 -0.00015 2.63480 R11 2.08294 0.00008 0.00000 0.00002 0.00002 2.08296 R12 5.33750 -0.00009 0.00000 0.00912 0.00912 5.34662 R13 4.09218 -0.00024 0.00000 0.01012 0.01012 4.10230 R14 4.57733 -0.00010 0.00000 0.00186 0.00186 4.57919 R15 2.63910 -0.00032 0.00000 0.00052 0.00052 2.63963 R16 2.07777 -0.00001 0.00000 -0.00004 -0.00004 2.07773 R17 4.97435 0.00014 0.00000 0.00555 0.00555 4.97989 R18 4.99674 0.00011 0.00000 -0.00157 -0.00157 4.99517 R19 2.63495 0.00081 0.00000 -0.00015 -0.00016 2.63480 R20 2.07777 -0.00001 0.00000 -0.00004 -0.00004 2.07773 R21 4.97421 0.00014 0.00000 0.00572 0.00571 4.97992 R22 4.99647 0.00010 0.00000 -0.00128 -0.00128 4.99519 R23 2.08294 0.00008 0.00000 0.00003 0.00002 2.08296 R24 5.33721 -0.00009 0.00000 0.00947 0.00947 5.34668 R25 4.09218 -0.00024 0.00000 0.01013 0.01013 4.10231 R26 4.57749 -0.00009 0.00000 0.00167 0.00167 4.57916 R27 5.20718 0.00006 0.00000 0.00494 0.00494 5.21212 R28 4.56253 0.00002 0.00000 0.00331 0.00331 4.56584 R29 5.08657 0.00004 0.00000 0.00267 0.00267 5.08924 R30 5.20791 0.00006 0.00000 0.00416 0.00416 5.21207 R31 4.56241 0.00002 0.00000 0.00343 0.00343 4.56583 R32 5.08590 0.00004 0.00000 0.00333 0.00333 5.08923 R33 4.82848 -0.00008 0.00000 0.01080 0.01080 4.83928 R34 4.82848 -0.00008 0.00000 0.01080 0.01080 4.83928 R35 2.66373 0.00025 0.00000 0.00010 0.00010 2.66382 R36 2.66373 0.00025 0.00000 0.00010 0.00009 2.66382 R37 2.81200 0.00014 0.00000 0.00034 0.00034 2.81234 R38 2.30654 -0.00003 0.00000 -0.00008 -0.00008 2.30646 R39 2.81201 0.00014 0.00000 0.00033 0.00033 2.81234 R40 2.30653 -0.00003 0.00000 -0.00008 -0.00008 2.30646 R41 2.66468 0.00079 0.00000 -0.00016 -0.00016 2.66453 R42 2.06473 0.00010 0.00000 -0.00007 -0.00007 2.06466 R43 2.06473 0.00010 0.00000 -0.00007 -0.00007 2.06466 A1 1.98071 0.00005 0.00000 0.00060 0.00060 1.98131 A2 1.92026 0.00001 0.00000 0.00003 0.00003 1.92030 A3 1.90530 -0.00004 0.00000 -0.00012 -0.00012 1.90517 A4 1.55104 0.00006 0.00000 -0.00001 -0.00001 1.55102 A5 1.92458 -0.00007 0.00000 -0.00048 -0.00048 1.92409 A6 1.87294 0.00004 0.00000 0.00006 0.00006 1.87300 A7 1.85515 0.00001 0.00000 -0.00013 -0.00013 1.85502 A8 1.42325 0.00001 0.00000 -0.00194 -0.00194 1.42131 A9 2.71478 -0.00004 0.00000 0.00161 0.00161 2.71639 A10 1.98069 0.00005 0.00000 0.00062 0.00061 1.98131 A11 1.92028 0.00001 0.00000 0.00001 0.00001 1.92030 A12 1.90529 -0.00004 0.00000 -0.00012 -0.00012 1.90517 A13 1.55099 0.00006 0.00000 0.00003 0.00003 1.55102 A14 1.92456 -0.00007 0.00000 -0.00047 -0.00047 1.92409 A15 1.87295 0.00004 0.00000 0.00004 0.00004 1.87300 A16 1.85515 0.00001 0.00000 -0.00013 -0.00013 1.85502 A17 1.42324 0.00001 0.00000 -0.00192 -0.00192 1.42132 A18 2.71484 -0.00004 0.00000 0.00155 0.00155 2.71638 A19 2.08871 -0.00005 0.00000 0.00051 0.00051 2.08922 A20 2.02197 0.00005 0.00000 0.00006 0.00006 2.02203 A21 1.38644 0.00003 0.00000 -0.00049 -0.00049 1.38596 A22 2.20351 0.00010 0.00000 -0.00147 -0.00147 2.20204 A23 2.10269 -0.00002 0.00000 0.00011 0.00011 2.10281 A24 2.15775 -0.00002 0.00000 -0.00230 -0.00230 2.15545 A25 1.49013 0.00006 0.00000 0.00113 0.00113 1.49126 A26 1.41609 0.00002 0.00000 0.00113 0.00113 1.41722 A27 0.87286 0.00007 0.00000 -0.00098 -0.00098 0.87188 A28 2.06099 0.00001 0.00000 0.00060 0.00060 2.06159 A29 2.10792 0.00000 0.00000 -0.00008 -0.00008 2.10784 A30 2.10138 -0.00001 0.00000 -0.00020 -0.00020 2.10119 A31 1.57337 0.00011 0.00000 -0.00008 -0.00008 1.57330 A32 1.81833 0.00013 0.00000 0.00040 0.00040 1.81873 A33 2.02062 0.00002 0.00000 0.00004 0.00004 2.02066 A34 1.60384 0.00001 0.00000 0.00024 0.00024 1.60408 A35 2.06100 0.00000 0.00000 0.00059 0.00059 2.06159 A36 2.10138 -0.00001 0.00000 -0.00019 -0.00019 2.10119 A37 1.57336 0.00011 0.00000 -0.00007 -0.00007 1.57330 A38 1.81823 0.00012 0.00000 0.00051 0.00050 1.81874 A39 2.10792 0.00001 0.00000 -0.00007 -0.00007 2.10784 A40 2.02058 0.00002 0.00000 0.00009 0.00009 2.02066 A41 1.60377 0.00001 0.00000 0.00031 0.00031 1.60408 A42 2.08871 -0.00004 0.00000 0.00052 0.00052 2.08922 A43 2.02197 0.00005 0.00000 0.00006 0.00006 2.02202 A44 1.38658 0.00003 0.00000 -0.00063 -0.00063 1.38594 A45 2.20357 0.00010 0.00000 -0.00154 -0.00154 2.20203 A46 2.10271 -0.00003 0.00000 0.00010 0.00010 2.10281 A47 2.15775 -0.00002 0.00000 -0.00231 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0.00000 -0.00070 -0.00070 1.61153 A67 1.90336 0.00000 0.00000 -0.00009 -0.00009 1.90327 A68 2.02623 0.00003 0.00000 0.00012 0.00012 2.02634 A69 2.35360 -0.00003 0.00000 -0.00003 -0.00003 2.35357 A70 0.83403 0.00002 0.00000 -0.00148 -0.00148 0.83255 A71 2.06138 -0.00004 0.00000 -0.00010 -0.00010 2.06127 A72 1.84436 0.00002 0.00000 -0.00072 -0.00072 1.84364 A73 1.61221 -0.00003 0.00000 -0.00067 -0.00067 1.61154 A74 1.90336 0.00000 0.00000 -0.00010 -0.00010 1.90327 A75 2.02622 0.00003 0.00000 0.00013 0.00013 2.02635 A76 2.35360 -0.00002 0.00000 -0.00003 -0.00003 2.35357 A77 0.94562 0.00015 0.00000 -0.00101 -0.00101 0.94460 A78 0.83813 0.00006 0.00000 -0.00132 -0.00132 0.83681 A79 1.38301 0.00000 0.00000 0.00051 0.00051 1.38352 A80 1.59051 -0.00006 0.00000 0.00006 0.00006 1.59057 A81 2.10473 0.00007 0.00000 -0.00446 -0.00446 2.10027 A82 0.86363 0.00017 0.00000 -0.00152 -0.00152 0.86211 A83 2.28652 0.00018 0.00000 -0.00044 -0.00044 2.28608 A84 1.56828 -0.00011 0.00000 0.00000 0.00000 1.56829 A85 1.87551 -0.00002 0.00000 -0.00035 -0.00035 1.87515 A86 1.56373 0.00003 0.00000 0.00077 0.00077 1.56449 A87 2.31740 0.00000 0.00000 -0.00146 -0.00146 2.31594 A88 1.30583 0.00002 0.00000 -0.00309 -0.00309 1.30275 A89 1.86725 -0.00005 0.00000 0.00004 0.00004 1.86729 A90 2.10069 0.00004 0.00000 0.00090 0.00090 2.10158 A91 2.19767 0.00000 0.00000 0.00134 0.00133 2.19900 A92 0.94562 0.00015 0.00000 -0.00101 -0.00101 0.94460 A93 0.83814 0.00006 0.00000 -0.00133 -0.00133 0.83681 A94 1.38300 0.00000 0.00000 0.00050 0.00050 1.38351 A95 1.59065 -0.00006 0.00000 -0.00008 -0.00008 1.59057 A96 2.10463 0.00006 0.00000 -0.00434 -0.00433 2.10029 A97 1.87552 -0.00002 0.00000 -0.00035 -0.00035 1.87516 A98 0.86361 0.00017 0.00000 -0.00150 -0.00150 0.86211 A99 2.28660 0.00018 0.00000 -0.00054 -0.00054 2.28606 A100 1.56817 -0.00011 0.00000 0.00014 0.00014 1.56831 A101 1.56396 0.00003 0.00000 0.00050 0.00050 1.56446 A102 2.31741 0.00000 0.00000 -0.00147 -0.00146 2.31595 A103 1.30565 0.00001 0.00000 -0.00288 -0.00287 1.30277 A104 1.86723 -0.00005 0.00000 0.00006 0.00006 1.86729 A105 2.10069 0.00003 0.00000 0.00091 0.00090 2.10159 A106 2.19767 0.00001 0.00000 0.00133 0.00132 2.19899 D1 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D2 2.16569 -0.00005 0.00000 -0.00020 -0.00020 2.16549 D3 -2.08801 -0.00005 0.00000 -0.00042 -0.00042 -2.08843 D4 0.75937 -0.00008 0.00000 0.00183 0.00183 0.76120 D5 -2.16560 0.00005 0.00000 0.00012 0.00012 -2.16548 D6 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D7 2.02952 -0.00001 0.00000 -0.00025 -0.00025 2.02927 D8 -1.40629 -0.00003 0.00000 0.00200 0.00200 -1.40429 D9 2.08811 0.00005 0.00000 0.00033 0.00033 2.08844 D10 -2.02944 0.00001 0.00000 0.00018 0.00018 -2.02926 D11 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D12 2.84742 -0.00002 0.00000 0.00221 0.00221 2.84964 D13 -0.75924 0.00008 0.00000 -0.00196 -0.00196 -0.76120 D14 1.40639 0.00003 0.00000 -0.00211 -0.00211 1.40428 D15 -2.84731 0.00002 0.00000 -0.00233 -0.00233 -2.84964 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-0.00086 -0.00086 -1.87680 D144 -1.59706 0.00000 0.00000 0.00005 0.00005 -1.59701 D145 -2.68055 0.00007 0.00000 0.00070 0.00070 -2.67985 D146 -1.96607 0.00011 0.00000 0.00024 0.00024 -1.96583 D147 -0.00013 0.00000 0.00000 0.00015 0.00015 0.00001 D148 2.51712 -0.00006 0.00000 0.00028 0.00028 2.51740 D149 1.43363 0.00001 0.00000 0.00094 0.00094 1.43456 D150 2.14811 0.00005 0.00000 0.00048 0.00048 2.14859 D151 -2.16914 -0.00006 0.00000 0.00038 0.00038 -2.16876 D152 -0.33728 0.00000 0.00000 -0.00028 -0.00028 -0.33756 D153 0.66946 0.00001 0.00000 -0.00051 -0.00051 0.66895 D154 -1.63250 -0.00002 0.00000 0.00002 0.00002 -1.63249 D155 -2.40973 0.00004 0.00000 -0.00014 -0.00014 -2.40987 D156 -1.40298 0.00004 0.00000 -0.00037 -0.00037 -1.40336 D157 2.57824 0.00002 0.00000 0.00015 0.00015 2.57839 D158 1.71159 0.00003 0.00000 -0.00043 -0.00043 1.71116 D159 2.71833 0.00004 0.00000 -0.00066 -0.00066 2.71767 D160 0.41637 0.00001 0.00000 -0.00013 -0.00013 0.41623 D161 -3.13490 0.00000 0.00000 -0.00023 -0.00023 -3.13514 D162 -2.12816 0.00001 0.00000 -0.00047 -0.00047 -2.12862 D163 1.85306 -0.00001 0.00000 0.00006 0.00006 1.85312 D164 1.92988 -0.00002 0.00000 -0.00051 -0.00051 1.92936 D165 -0.93932 0.00001 0.00000 0.00113 0.00113 -0.93819 D166 -0.32527 -0.00004 0.00000 0.00098 0.00098 -0.32429 D167 -3.01441 -0.00001 0.00000 -0.00027 -0.00027 -3.01468 D168 -2.40036 -0.00006 0.00000 -0.00042 -0.00042 -2.40078 D169 0.46700 0.00002 0.00000 0.00068 0.00068 0.46768 D170 0.06964 0.00005 0.00000 0.00045 0.00045 0.07009 D171 0.93923 -0.00001 0.00000 -0.00103 -0.00103 0.93820 D172 0.32485 0.00004 0.00000 -0.00053 -0.00053 0.32432 D173 3.01474 0.00001 0.00000 -0.00008 -0.00008 3.01466 D174 2.40037 0.00006 0.00000 0.00042 0.00041 2.40078 D175 -0.46714 -0.00002 0.00000 -0.00053 -0.00053 -0.46767 D176 -0.07006 -0.00005 0.00000 0.00001 0.00001 -0.07005 D177 -0.15563 -0.00004 0.00000 0.00057 0.00057 -0.15506 D178 -1.08217 0.00002 0.00000 -0.00025 -0.00025 -1.08242 D179 2.06190 -0.00002 0.00000 -0.00040 -0.00040 2.06151 D180 0.94322 -0.00004 0.00000 0.00029 0.00029 0.94352 D181 0.01668 0.00002 0.00000 -0.00053 -0.00052 0.01616 D182 -3.12243 -0.00002 0.00000 -0.00067 -0.00067 -3.12310 D183 0.15600 0.00004 0.00000 -0.00097 -0.00097 0.15503 D184 1.08245 -0.00002 0.00000 -0.00004 -0.00004 1.08241 D185 -2.06160 0.00002 0.00000 0.00009 0.00009 -2.06151 D186 -0.94311 0.00004 0.00000 -0.00042 -0.00042 -0.94353 D187 -0.01666 -0.00002 0.00000 0.00051 0.00051 -0.01615 D188 3.12247 0.00002 0.00000 0.00064 0.00064 3.12311 D189 -0.02694 -0.00002 0.00000 -0.00012 -0.00012 -0.02706 D190 0.27535 -0.00008 0.00000 -0.00054 -0.00054 0.27481 D191 0.79678 0.00003 0.00000 -0.00159 -0.00159 0.79518 D192 -1.56066 0.00004 0.00000 -0.00034 -0.00034 -1.56100 D193 2.05486 0.00006 0.00000 -0.00493 -0.00493 2.04993 D194 1.52344 -0.00007 0.00000 0.00056 0.00056 1.52400 D195 1.82573 -0.00012 0.00000 0.00014 0.00014 1.82587 D196 2.34715 -0.00001 0.00000 -0.00091 -0.00091 2.34624 D197 -0.01029 -0.00001 0.00000 0.00034 0.00034 -0.00995 D198 -2.67795 0.00002 0.00000 -0.00424 -0.00424 -2.68219 D199 -1.62129 -0.00001 0.00000 0.00074 0.00074 -1.62055 D200 -1.31900 -0.00007 0.00000 0.00033 0.00033 -1.31868 D201 -0.79758 0.00004 0.00000 -0.00073 -0.00073 -0.79830 D202 3.12817 0.00004 0.00000 0.00052 0.00052 3.12869 D203 0.46050 0.00007 0.00000 -0.00406 -0.00406 0.45644 D204 0.02710 0.00002 0.00000 -0.00006 -0.00006 0.02705 D205 -0.27490 0.00008 0.00000 0.00004 0.00004 -0.27485 D206 -0.79657 -0.00003 0.00000 0.00136 0.00136 -0.79521 D207 1.56098 -0.00004 0.00000 0.00000 0.00000 1.56098 D208 -2.05457 -0.00006 0.00000 0.00461 0.00461 -2.04997 D209 -1.52365 0.00007 0.00000 -0.00035 -0.00035 -1.52400 D210 -1.82565 0.00012 0.00000 -0.00025 -0.00025 -1.82590 D211 -2.34732 0.00001 0.00000 0.00107 0.00107 -2.34625 D212 0.01023 0.00001 0.00000 -0.00029 -0.00029 0.00993 D213 2.67786 -0.00001 0.00000 0.00431 0.00431 2.68217 D214 1.62106 0.00001 0.00000 -0.00052 -0.00052 1.62055 D215 1.31906 0.00007 0.00000 -0.00042 -0.00042 1.31865 D216 0.79739 -0.00004 0.00000 0.00090 0.00090 0.79829 D217 -3.12825 -0.00004 0.00000 -0.00046 -0.00046 -3.12871 D218 -0.46061 -0.00007 0.00000 0.00415 0.00415 -0.45646 D219 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D220 0.47289 0.00000 0.00000 -0.00057 -0.00057 0.47231 D221 0.94549 0.00015 0.00000 -0.00109 -0.00109 0.94439 D222 0.46679 0.00000 0.00000 -0.00063 -0.00063 0.46616 D223 -1.38039 0.00002 0.00000 -0.00058 -0.00058 -1.38098 D224 2.26903 0.00004 0.00000 -0.00534 -0.00534 2.26368 D225 -0.94534 -0.00015 0.00000 0.00093 0.00093 -0.94441 D226 -0.47253 -0.00015 0.00000 0.00045 0.00045 -0.47208 D227 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D228 -0.47863 -0.00015 0.00000 0.00039 0.00039 -0.47824 D229 -2.32581 -0.00013 0.00000 0.00043 0.00043 -2.32537 D230 1.32361 -0.00011 0.00000 -0.00433 -0.00433 1.31928 D231 -0.47263 0.00000 0.00000 0.00028 0.00028 -0.47234 D232 0.00018 0.00000 0.00000 -0.00020 -0.00020 -0.00002 D233 0.47278 0.00015 0.00000 -0.00073 -0.00072 0.47206 D234 -0.00592 0.00000 0.00000 -0.00026 -0.00026 -0.00617 D235 -1.85310 0.00002 0.00000 -0.00022 -0.00021 -1.85331 D236 1.79632 0.00004 0.00000 -0.00497 -0.00497 1.79135 D237 -0.46634 0.00000 0.00000 0.00014 0.00014 -0.46620 D238 0.00647 0.00000 0.00000 -0.00035 -0.00035 0.00612 D239 0.47907 0.00015 0.00000 -0.00087 -0.00087 0.47820 D240 0.00037 0.00000 0.00000 -0.00040 -0.00040 -0.00004 D241 -1.84681 0.00002 0.00000 -0.00036 -0.00036 -1.84717 D242 1.80261 0.00004 0.00000 -0.00512 -0.00512 1.79749 D243 1.38051 -0.00002 0.00000 0.00047 0.00047 1.38098 D244 1.85332 -0.00002 0.00000 -0.00002 -0.00002 1.85330 D245 2.32592 0.00013 0.00000 -0.00054 -0.00054 2.32538 D246 1.84722 -0.00002 0.00000 -0.00007 -0.00007 1.84714 D247 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D248 -2.63373 0.00002 0.00000 -0.00479 -0.00479 -2.63852 D249 -2.26888 -0.00004 0.00000 0.00520 0.00520 -2.26368 D250 -1.79607 -0.00004 0.00000 0.00471 0.00471 -1.79136 D251 -1.32347 0.00011 0.00000 0.00419 0.00419 -1.31928 D252 -1.80217 -0.00004 0.00000 0.00466 0.00466 -1.79751 D253 2.63384 -0.00002 0.00000 0.00470 0.00470 2.63854 D254 0.00007 0.00000 0.00000 -0.00006 -0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.000816 0.000450 NO RMS Force 0.000094 0.000300 YES Maximum Displacement 0.007180 0.001800 NO RMS Displacement 0.000975 0.001200 YES Predicted change in Energy= 5.659814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001146 -0.002544 -0.000238 2 6 0 0.001057 -0.002413 1.521839 3 6 0 1.366888 0.016717 2.116453 4 6 0 2.415503 -0.625706 1.459411 5 6 0 2.415586 -0.625828 0.062582 6 6 0 1.367047 0.016481 -0.594693 7 1 0 -0.602649 0.863836 -0.385242 8 1 0 -0.602784 0.864032 1.906622 9 1 0 1.415876 0.199621 3.202325 10 1 0 3.295793 -0.978570 2.015692 11 1 0 3.295942 -0.978786 -0.493533 12 1 0 1.416160 0.199195 -1.680591 13 1 0 -0.512268 -0.934259 -0.369773 14 1 0 -0.512399 -0.934067 1.891474 15 8 0 0.165694 3.252159 0.760562 16 6 0 0.854994 2.790745 -0.379189 17 6 0 0.854883 2.790916 1.900449 18 6 0 2.024975 1.980313 0.055743 19 8 0 0.392491 3.124651 -1.458207 20 6 0 2.024910 1.980425 1.465751 21 8 0 0.392272 3.124978 2.979372 22 1 0 2.904325 1.889593 -0.586302 23 1 0 2.904206 1.889816 2.107887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522077 0.000000 3 C 2.519127 1.489774 0.000000 4 C 2.889295 2.494382 1.394276 0.000000 5 C 2.494383 2.889295 2.393954 1.396829 0.000000 6 C 1.489773 2.519125 2.711146 2.393953 1.394276 7 H 1.124015 2.179863 3.294717 3.838062 3.395494 8 H 2.179863 1.124015 2.154433 3.395494 3.838062 9 H 3.506956 2.206029 1.102258 2.172134 3.396877 10 H 3.983880 3.471608 2.172884 1.099487 2.171136 11 H 3.471609 3.983880 3.394746 2.171135 1.099487 12 H 2.206026 3.506953 3.801745 3.396876 2.172134 13 H 1.126164 2.170262 3.258359 3.465973 2.975633 14 H 2.170262 1.126164 2.118094 2.975630 3.465970 15 O 3.346488 3.346473 3.708016 4.537385 4.537396 16 C 2.945355 3.484946 3.766363 4.181839 3.782007 17 C 3.484952 2.945344 2.829308 3.781978 4.181828 18 C 2.833856 3.190123 2.921525 2.985655 2.635260 19 O 3.472487 4.337329 4.835999 5.164325 4.524577 20 C 3.190127 2.833862 2.170842 2.635246 2.985643 21 O 4.337332 3.472467 3.369835 4.524530 5.164301 22 H 3.514555 4.056218 3.629911 3.278814 2.643342 23 H 4.056226 3.514578 2.423204 2.643331 3.278793 6 7 8 9 10 6 C 0.000000 7 H 2.154432 0.000000 8 H 3.294716 2.291864 0.000000 9 H 3.801746 4.169683 2.489031 0.000000 10 H 3.394746 4.935260 4.313465 2.516013 0.000000 11 H 2.172885 4.313467 4.935260 4.310761 2.509225 12 H 1.102257 2.489029 4.169681 4.882916 4.310761 13 H 2.118094 1.800432 2.902416 4.214654 4.493744 14 H 3.258355 2.902418 1.800433 2.592647 3.810477 15 O 3.708042 2.758134 2.758108 4.104040 5.410354 16 C 2.829342 2.416141 3.325999 4.455980 5.089272 17 C 3.766369 3.326021 2.416136 2.953710 4.492254 18 C 2.170847 2.888840 3.402492 3.666448 3.769797 19 O 3.369886 2.693110 4.174091 5.596755 6.110119 20 C 2.921522 3.402501 2.888854 2.560835 3.266991 21 O 4.835998 4.174118 2.693103 3.107280 5.118419 22 H 2.423188 3.659435 4.423376 4.407401 3.892297 23 H 3.629901 4.423388 3.659470 2.503933 2.896459 11 12 13 14 15 11 H 0.000000 12 H 2.516015 0.000000 13 H 3.810481 2.592643 0.000000 14 H 4.493742 4.214649 2.261247 0.000000 15 O 5.410370 4.104081 4.389008 4.388992 0.000000 16 C 4.492290 2.953757 3.968016 4.571640 1.409635 17 C 5.089261 4.455996 4.571645 3.968001 1.409634 18 C 3.267007 2.560839 3.887596 4.278058 2.360357 19 O 5.118479 3.107353 4.298608 5.339697 2.233972 20 C 3.769781 3.666446 4.278061 3.887600 2.360356 21 O 6.110094 5.596768 5.339698 4.298581 2.233972 22 H 2.896475 2.503906 4.437807 5.078033 3.342264 23 H 3.892264 4.407385 5.078041 4.437830 3.342261 16 17 18 19 20 16 C 0.000000 17 C 2.279638 0.000000 18 C 1.488228 2.330050 0.000000 19 O 1.220525 3.406722 2.503309 0.000000 20 C 2.330048 1.488228 1.410007 3.538866 0.000000 21 O 3.406723 1.220525 3.538867 4.437579 2.503309 22 H 2.248272 3.346121 1.092570 2.931705 2.234399 23 H 3.346116 2.248275 2.234397 4.533272 1.092571 21 22 23 21 O 0.000000 22 H 4.533279 0.000000 23 H 2.931710 2.694189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.966010 -0.761053 1.438868 2 6 0 0.966006 0.761024 1.438877 3 6 0 1.371051 1.355567 0.134315 4 6 0 2.306692 0.698417 -0.663641 5 6 0 2.306698 -0.698412 -0.663649 6 6 0 1.371063 -1.355578 0.134301 7 1 0 -0.044848 -1.145952 1.744529 8 1 0 -0.044855 1.145912 1.744543 9 1 0 1.212431 2.441453 0.031044 10 1 0 2.914987 1.254622 -1.391298 11 1 0 2.914997 -1.254603 -1.391314 12 1 0 1.212451 -2.441463 0.031020 13 1 0 1.692770 -1.130641 2.215702 14 1 0 1.692765 1.130606 2.215713 15 8 0 -2.077477 0.000014 0.273991 16 6 0 -1.425313 -1.139813 -0.238402 17 6 0 -1.425289 1.139826 -0.238402 18 6 0 -0.292223 -0.705010 -1.099724 19 8 0 -1.886190 -2.218777 0.097912 20 6 0 -0.292213 0.704998 -1.099729 21 8 0 -1.886139 2.218801 0.097915 22 1 0 0.066422 -1.347109 -1.907678 23 1 0 0.066434 1.347080 -1.907698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200776 0.8807086 0.6753146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5483207723 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504199336036E-01 A.U. after 13 cycles Convg = 0.2077D-08 -V/T = 0.9989 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 0.000019424 0.000010335 -0.000000373 2 6 0.000020023 0.000010636 0.000000781 3 6 -0.000029272 -0.000137333 0.000012221 4 6 -0.000039053 0.000019023 0.000071827 5 6 -0.000039580 0.000019537 -0.000071882 6 6 -0.000028968 -0.000137255 -0.000012850 7 1 -0.000006279 0.000000408 -0.000000160 8 1 -0.000006455 0.000000325 0.000000275 9 1 0.000004068 0.000017064 -0.000011088 10 1 0.000004564 0.000006513 0.000002469 11 1 0.000004389 0.000006492 -0.000002559 12 1 0.000004350 0.000017025 0.000010914 13 1 0.000002076 -0.000002730 0.000002247 14 1 0.000002094 -0.000002627 -0.000002166 15 8 0.000003156 0.000005003 -0.000000178 16 6 0.000009630 -0.000034357 0.000016651 17 6 0.000010321 -0.000033323 -0.000016326 18 6 0.000034269 0.000113274 0.000079100 19 8 -0.000002108 0.000004215 -0.000006411 20 6 0.000034622 0.000113426 -0.000078406 21 8 -0.000001964 0.000004157 0.000006005 22 1 0.000000908 0.000000355 0.000001173 23 1 -0.000000218 -0.000000161 -0.000001266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137333 RMS 0.000038002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038375 RMS 0.000006446 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02596 0.00031 0.00101 0.00241 0.00287 Eigenvalues --- 0.00289 0.00373 0.00417 0.00583 0.00669 Eigenvalues --- 0.00744 0.00761 0.00865 0.00875 0.00989 Eigenvalues --- 0.00994 0.01095 0.01115 0.01298 0.01365 Eigenvalues --- 0.01409 0.01466 0.01608 0.01753 0.01885 Eigenvalues --- 0.02012 0.02226 0.02683 0.02911 0.02998 Eigenvalues --- 0.03190 0.03482 0.03705 0.03986 0.05142 Eigenvalues --- 0.05280 0.05556 0.05851 0.07376 0.10429 Eigenvalues --- 0.11757 0.13429 0.14559 0.19807 0.21571 Eigenvalues --- 0.23067 0.23928 0.24630 0.25549 0.26062 Eigenvalues --- 0.27098 0.27621 0.29152 0.32527 0.33340 Eigenvalues --- 0.34584 0.35679 0.37554 0.38069 0.42076 Eigenvalues --- 0.60004 0.91306 0.92064 Eigenvectors required to have negative eigenvalues: R25 R13 R34 R33 R24 1 0.31110 0.30988 0.20465 0.20315 0.17754 R12 R9 R5 R14 R26 1 0.17613 0.16081 0.16070 0.13974 0.13777 RFO step: Lambda0=3.091717285D-07 Lambda=-1.40571708D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015073 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87631 0.00000 0.00000 0.00000 0.00000 2.87631 R2 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81525 R3 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R4 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R5 5.35521 0.00001 0.00000 -0.00001 -0.00001 5.35520 R6 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81525 R7 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R8 2.12814 0.00000 0.00000 0.00000 0.00000 2.12814 R9 5.35522 0.00001 0.00000 -0.00002 -0.00002 5.35520 R10 2.63480 -0.00004 0.00000 0.00019 0.00019 2.63499 R11 2.08296 -0.00001 0.00000 -0.00001 -0.00001 2.08295 R12 5.34662 0.00001 0.00000 -0.00120 -0.00120 5.34541 R13 4.10230 0.00003 0.00000 -0.00086 -0.00086 4.10144 R14 4.57919 0.00002 0.00000 0.00045 0.00045 4.57964 R15 2.63963 0.00004 0.00000 -0.00013 -0.00013 2.63949 R16 2.07773 0.00000 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-2.67990 D146 -1.96583 -0.00001 0.00000 0.00011 0.00011 -1.96571 D147 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D148 2.51740 0.00000 0.00000 -0.00014 -0.00014 2.51726 D149 1.43456 0.00000 0.00000 -0.00019 -0.00019 1.43438 D150 2.14859 0.00000 0.00000 -0.00002 -0.00002 2.14856 D151 -2.16876 0.00000 0.00000 -0.00014 -0.00014 -2.16890 D152 -0.33756 0.00000 0.00000 0.00001 0.00001 -0.33755 D153 0.66895 -0.00001 0.00000 0.00003 0.00003 0.66898 D154 -1.63249 0.00000 0.00000 0.00013 0.00013 -1.63236 D155 -2.40987 0.00000 0.00000 0.00001 0.00001 -2.40986 D156 -1.40336 -0.00001 0.00000 0.00003 0.00003 -1.40333 D157 2.57839 0.00000 0.00000 0.00013 0.00013 2.57852 D158 1.71116 0.00000 0.00000 0.00009 0.00009 1.71125 D159 2.71767 0.00000 0.00000 0.00011 0.00011 2.71778 D160 0.41623 0.00000 0.00000 0.00021 0.00021 0.41644 D161 -3.13514 0.00000 0.00000 0.00002 0.00002 -3.13512 D162 -2.12862 0.00000 0.00000 0.00003 0.00003 -2.12859 D163 1.85312 0.00000 0.00000 0.00013 0.00013 1.85325 D164 1.92936 0.00000 0.00000 0.00005 0.00005 1.92942 D165 -0.93819 0.00000 0.00000 -0.00025 -0.00025 -0.93844 D166 -0.32429 0.00000 0.00000 -0.00019 -0.00019 -0.32447 D167 -3.01468 0.00000 0.00000 -0.00001 -0.00001 -3.01470 D168 -2.40078 0.00000 0.00000 0.00005 0.00005 -2.40073 D169 0.46768 0.00000 0.00000 -0.00007 -0.00007 0.46762 D170 0.07009 0.00000 0.00000 -0.00001 -0.00001 0.07008 D171 0.93820 0.00000 0.00000 0.00025 0.00025 0.93845 D172 0.32432 0.00000 0.00000 0.00019 0.00019 0.32451 D173 3.01466 0.00000 0.00000 0.00002 0.00002 3.01467 D174 2.40078 0.00000 0.00000 -0.00005 -0.00005 2.40073 D175 -0.46767 0.00000 0.00000 0.00007 0.00007 -0.46760 D176 -0.07005 0.00000 0.00000 0.00001 0.00001 -0.07004 D177 -0.15506 0.00000 0.00000 -0.00009 -0.00009 -0.15515 D178 -1.08242 0.00000 0.00000 -0.00018 -0.00018 -1.08260 D179 2.06151 0.00000 0.00000 -0.00020 -0.00020 2.06130 D180 0.94352 0.00000 0.00000 0.00007 0.00007 0.94359 D181 0.01616 0.00000 0.00000 -0.00002 -0.00002 0.01614 D182 -3.12310 0.00000 0.00000 -0.00004 -0.00004 -3.12314 D183 0.15503 0.00000 0.00000 0.00009 0.00009 0.15512 D184 1.08241 0.00000 0.00000 0.00016 0.00016 1.08258 D185 -2.06151 0.00000 0.00000 0.00019 0.00019 -2.06133 D186 -0.94353 0.00000 0.00000 -0.00007 -0.00007 -0.94360 D187 -0.01615 0.00000 0.00000 0.00001 0.00001 -0.01615 D188 3.12311 0.00000 0.00000 0.00003 0.00003 3.12314 D189 -0.02706 0.00000 0.00000 0.00000 0.00000 -0.02706 D190 0.27481 0.00000 0.00000 -0.00008 -0.00008 0.27473 D191 0.79518 0.00000 0.00000 0.00012 0.00012 0.79530 D192 -1.56100 0.00000 0.00000 0.00006 0.00006 -1.56094 D193 2.04993 -0.00001 0.00000 0.00063 0.00063 2.05056 D194 1.52400 0.00001 0.00000 -0.00005 -0.00005 1.52395 D195 1.82587 0.00001 0.00000 -0.00013 -0.00013 1.82574 D196 2.34624 0.00000 0.00000 0.00007 0.00007 2.34631 D197 -0.00995 0.00000 0.00000 0.00002 0.00002 -0.00993 D198 -2.68219 0.00000 0.00000 0.00058 0.00058 -2.68161 D199 -1.62055 0.00000 0.00000 -0.00002 -0.00002 -1.62057 D200 -1.31868 0.00000 0.00000 -0.00010 -0.00010 -1.31878 D201 -0.79830 0.00000 0.00000 0.00010 0.00010 -0.79821 D202 3.12869 0.00000 0.00000 0.00004 0.00004 3.12874 D203 0.45644 -0.00001 0.00000 0.00061 0.00061 0.45706 D204 0.02705 0.00000 0.00000 0.00000 0.00000 0.02705 D205 -0.27485 0.00000 0.00000 0.00008 0.00008 -0.27477 D206 -0.79521 0.00000 0.00000 -0.00012 -0.00012 -0.79532 D207 1.56098 0.00000 0.00000 -0.00007 -0.00007 1.56091 D208 -2.04997 0.00001 0.00000 -0.00063 -0.00063 -2.05059 D209 -1.52400 -0.00001 0.00000 0.00007 0.00007 -1.52393 D210 -1.82590 -0.00001 0.00000 0.00015 0.00015 -1.82575 D211 -2.34625 0.00000 0.00000 -0.00005 -0.00005 -2.34630 D212 0.00993 0.00000 0.00000 0.00000 0.00000 0.00993 D213 2.68217 0.00000 0.00000 -0.00056 -0.00056 2.68162 D214 1.62055 0.00000 0.00000 0.00004 0.00004 1.62059 D215 1.31865 0.00000 0.00000 0.00013 0.00013 1.31877 D216 0.79829 0.00000 0.00000 -0.00007 -0.00007 0.79822 D217 -3.12871 0.00000 0.00000 -0.00003 -0.00003 -3.12873 D218 -0.45646 0.00001 0.00000 -0.00058 -0.00058 -0.45705 D219 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D220 0.47231 0.00000 0.00000 -0.00006 -0.00006 0.47226 D221 0.94439 -0.00001 0.00000 0.00002 0.00002 0.94441 D222 0.46616 0.00000 0.00000 -0.00007 -0.00007 0.46609 D223 -1.38098 0.00000 0.00000 0.00018 0.00018 -1.38080 D224 2.26368 -0.00001 0.00000 0.00071 0.00071 2.26439 D225 -0.94441 0.00001 0.00000 -0.00002 -0.00002 -0.94443 D226 -0.47208 0.00001 0.00000 -0.00008 -0.00008 -0.47216 D227 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D228 -0.47824 0.00001 0.00000 -0.00009 -0.00009 -0.47833 D229 -2.32537 0.00001 0.00000 0.00016 0.00016 -2.32522 D230 1.31928 0.00000 0.00000 0.00069 0.00069 1.31997 D231 -0.47234 0.00000 0.00000 0.00006 0.00006 -0.47228 D232 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D233 0.47206 -0.00001 0.00000 0.00008 0.00008 0.47214 D234 -0.00617 0.00000 0.00000 -0.00001 -0.00001 -0.00618 D235 -1.85331 0.00000 0.00000 0.00024 0.00024 -1.85307 D236 1.79135 0.00000 0.00000 0.00077 0.00077 1.79212 D237 -0.46620 0.00000 0.00000 0.00007 0.00007 -0.46613 D238 0.00612 0.00000 0.00000 0.00002 0.00002 0.00613 D239 0.47820 -0.00001 0.00000 0.00009 0.00009 0.47829 D240 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D241 -1.84717 0.00000 0.00000 0.00025 0.00025 -1.84692 D242 1.79749 0.00000 0.00000 0.00078 0.00078 1.79827 D243 1.38098 0.00000 0.00000 -0.00019 -0.00019 1.38079 D244 1.85330 0.00000 0.00000 -0.00025 -0.00025 1.85305 D245 2.32538 -0.00001 0.00000 -0.00017 -0.00017 2.32521 D246 1.84714 0.00000 0.00000 -0.00026 -0.00026 1.84689 D247 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D248 -2.63852 -0.00001 0.00000 0.00052 0.00052 -2.63800 D249 -2.26368 0.00001 0.00000 -0.00073 -0.00073 -2.26441 D250 -1.79136 0.00000 0.00000 -0.00078 -0.00078 -1.79214 D251 -1.31928 0.00000 0.00000 -0.00071 -0.00071 -1.31998 D252 -1.79751 0.00000 0.00000 -0.00079 -0.00079 -1.79831 D253 2.63854 0.00001 0.00000 -0.00055 -0.00055 2.63799 D254 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001141 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy= 8.430188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.124 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1262 -DE/DX = 0.0 ! ! R5 R(1,18) 2.8339 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R7 R(2,8) 1.124 -DE/DX = 0.0 ! ! R8 R(2,14) 1.1262 -DE/DX = 0.0 ! ! R9 R(2,20) 2.8339 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R12 R(3,17) 2.8293 -DE/DX = 0.0 ! ! R13 R(3,20) 2.1708 -DE/DX = 0.0 ! ! R14 R(3,23) 2.4232 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(4,20) 2.6352 -DE/DX = 0.0 ! ! R18 R(4,23) 2.6433 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R20 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R21 R(5,18) 2.6353 -DE/DX = 0.0 ! ! R22 R(5,22) 2.6433 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1023 -DE/DX = 0.0 ! ! R24 R(6,16) 2.8293 -DE/DX = 0.0 ! ! R25 R(6,18) 2.1708 -DE/DX = 0.0 ! ! R26 R(6,22) 2.4232 -DE/DX = 0.0 ! ! R27 R(7,15) 2.7581 -DE/DX = 0.0 ! ! R28 R(7,16) 2.4161 -DE/DX = 0.0 ! ! R29 R(7,19) 2.6931 -DE/DX = 0.0 ! ! R30 R(8,15) 2.7581 -DE/DX = 0.0 ! ! R31 R(8,17) 2.4161 -DE/DX = 0.0 ! ! R32 R(8,21) 2.6931 -DE/DX = 0.0 ! ! R33 R(9,20) 2.5608 -DE/DX = 0.0 ! ! R34 R(12,18) 2.5608 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4096 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4096 -DE/DX = 0.0 ! ! R37 R(16,18) 1.4882 -DE/DX = 0.0 ! ! R38 R(16,19) 1.2205 -DE/DX = 0.0 ! ! R39 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R40 R(17,21) 1.2205 -DE/DX = 0.0 ! ! R41 R(18,20) 1.41 -DE/DX = 0.0 ! ! R42 R(18,22) 1.0926 -DE/DX = 0.0 ! ! R43 R(20,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5205 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0249 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1584 -DE/DX = 0.0 ! ! A4 A(2,1,18) 88.867 -DE/DX = 0.0 ! ! A5 A(6,1,7) 110.2424 -DE/DX = 0.0 ! ! A6 A(6,1,13) 107.3148 -DE/DX = 0.0 ! ! A7 A(7,1,13) 106.2847 -DE/DX = 0.0 ! ! A8 A(7,1,18) 81.4353 -DE/DX = 0.0 ! ! A9 A(13,1,18) 155.6377 -DE/DX = 0.0 ! ! A10 A(1,2,3) 113.5205 -DE/DX = 0.0 ! ! A11 A(1,2,8) 110.0248 -DE/DX = 0.0 ! ! A12 A(1,2,14) 109.1584 -DE/DX = 0.0 ! ! A13 A(1,2,20) 88.867 -DE/DX = 0.0 ! ! A14 A(3,2,8) 110.2423 -DE/DX = 0.0 ! ! A15 A(3,2,14) 107.3147 -DE/DX = 0.0 ! ! A16 A(8,2,14) 106.2848 -DE/DX = 0.0 ! ! A17 A(8,2,20) 81.4357 -DE/DX = 0.0 ! ! A18 A(14,2,20) 155.6374 -DE/DX = 0.0 ! ! A19 A(2,3,4) 119.7035 -DE/DX = 0.0 ! ! A20 A(2,3,9) 115.8536 -DE/DX = 0.0 ! ! A21 A(2,3,17) 79.4094 -DE/DX = 0.0 ! ! A22 A(2,3,23) 126.1677 -DE/DX = 0.0 ! ! A23 A(4,3,9) 120.482 -DE/DX = 0.0 ! ! A24 A(4,3,17) 123.498 -DE/DX = 0.0 ! ! A25 A(9,3,17) 85.443 -DE/DX = 0.0 ! ! A26 A(9,3,23) 81.2005 -DE/DX = 0.0 ! ! A27 A(17,3,23) 49.9549 -DE/DX = 0.0 ! ! A28 A(3,4,5) 118.1204 -DE/DX = 0.0 ! ! A29 A(3,4,10) 120.7704 -DE/DX = 0.0 ! ! A30 A(5,4,10) 120.3892 -DE/DX = 0.0 ! ! A31 A(5,4,20) 90.1433 -DE/DX = 0.0 ! ! A32 A(5,4,23) 104.2053 -DE/DX = 0.0 ! ! A33 A(10,4,20) 115.7752 -DE/DX = 0.0 ! ! A34 A(10,4,23) 91.9067 -DE/DX = 0.0 ! ! A35 A(4,5,6) 118.1203 -DE/DX = 0.0 ! ! A36 A(4,5,11) 120.3891 -DE/DX = 0.0 ! ! A37 A(4,5,18) 90.1433 -DE/DX = 0.0 ! ! A38 A(4,5,22) 104.2059 -DE/DX = 0.0 ! ! A39 A(6,5,11) 120.7705 -DE/DX = 0.0 ! ! A40 A(11,5,18) 115.7754 -DE/DX = 0.0 ! ! A41 A(11,5,22) 91.9071 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.7037 -DE/DX = 0.0 ! ! A43 A(1,6,12) 115.8534 -DE/DX = 0.0 ! ! A44 A(1,6,16) 79.4087 -DE/DX = 0.0 ! ! A45 A(1,6,22) 126.1672 -DE/DX = 0.0 ! ! A46 A(5,6,12) 120.482 -DE/DX = 0.0 ! ! A47 A(5,6,16) 123.4977 -DE/DX = 0.0 ! ! A48 A(12,6,16) 85.4439 -DE/DX = 0.0 ! ! A49 A(12,6,22) 81.1998 -DE/DX = 0.0 ! ! A50 A(16,6,22) 49.9544 -DE/DX = 0.0 ! ! A51 A(1,7,15) 112.0555 -DE/DX = 0.0 ! ! A52 A(1,7,16) 106.845 -DE/DX = 0.0 ! ! A53 A(1,7,19) 125.8055 -DE/DX = 0.0 ! ! A54 A(15,7,19) 48.3676 -DE/DX = 0.0 ! ! A55 A(2,8,15) 112.0562 -DE/DX = 0.0 ! ! A56 A(2,8,17) 106.8445 -DE/DX = 0.0 ! ! A57 A(2,8,21) 125.8044 -DE/DX = 0.0 ! ! A58 A(15,8,21) 48.3679 -DE/DX = 0.0 ! ! A59 A(7,15,8) 49.0985 -DE/DX = 0.0 ! ! A60 A(7,15,17) 100.8824 -DE/DX = 0.0 ! ! A61 A(8,15,16) 100.8825 -DE/DX = 0.0 ! ! A62 A(16,15,17) 107.9172 -DE/DX = 0.0 ! ! A63 A(6,16,7) 47.7012 -DE/DX = 0.0 ! ! A64 A(6,16,15) 118.1018 -DE/DX = 0.0 ! ! A65 A(6,16,19) 105.6341 -DE/DX = 0.0 ! ! A66 A(7,16,18) 92.3337 -DE/DX = 0.0 ! ! A67 A(15,16,18) 109.0491 -DE/DX = 0.0 ! ! A68 A(15,16,19) 116.101 -DE/DX = 0.0 ! ! A69 A(18,16,19) 134.8497 -DE/DX = 0.0 ! ! A70 A(3,17,8) 47.7017 -DE/DX = 0.0 ! ! A71 A(3,17,15) 118.1022 -DE/DX = 0.0 ! ! A72 A(3,17,21) 105.633 -DE/DX = 0.0 ! ! A73 A(8,17,20) 92.3346 -DE/DX = 0.0 ! ! A74 A(15,17,20) 109.0491 -DE/DX = 0.0 ! ! A75 A(15,17,21) 116.1011 -DE/DX = 0.0 ! ! A76 A(20,17,21) 134.8496 -DE/DX = 0.0 ! ! A77 A(1,18,5) 54.1218 -DE/DX = 0.0 ! ! A78 A(1,18,12) 47.9455 -DE/DX = 0.0 ! ! A79 A(1,18,16) 79.2698 -DE/DX = 0.0 ! ! A80 A(1,18,20) 91.1332 -DE/DX = 0.0 ! ! A81 A(1,18,22) 120.3367 -DE/DX = 0.0 ! ! A82 A(5,18,12) 49.3952 -DE/DX = 0.0 ! ! A83 A(5,18,16) 130.9826 -DE/DX = 0.0 ! ! A84 A(5,18,20) 89.8562 -DE/DX = 0.0 ! ! A85 A(6,18,20) 107.4385 -DE/DX = 0.0 ! ! A86 A(12,18,16) 89.6389 -DE/DX = 0.0 ! ! A87 A(12,18,20) 132.6936 -DE/DX = 0.0 ! ! A88 A(12,18,22) 74.6418 -DE/DX = 0.0 ! ! A89 A(16,18,20) 106.9879 -DE/DX = 0.0 ! ! A90 A(16,18,22) 120.4119 -DE/DX = 0.0 ! ! A91 A(20,18,22) 125.9933 -DE/DX = 0.0 ! ! A92 A(2,20,4) 54.1218 -DE/DX = 0.0 ! ! A93 A(2,20,9) 47.9455 -DE/DX = 0.0 ! ! A94 A(2,20,17) 79.2691 -DE/DX = 0.0 ! ! A95 A(2,20,18) 91.1328 -DE/DX = 0.0 ! ! A96 A(2,20,23) 120.3379 -DE/DX = 0.0 ! ! A97 A(3,20,18) 107.4389 -DE/DX = 0.0 ! ! A98 A(4,20,9) 49.3954 -DE/DX = 0.0 ! ! A99 A(4,20,17) 130.9815 -DE/DX = 0.0 ! ! A100 A(4,20,18) 89.8573 -DE/DX = 0.0 ! ! A101 A(9,20,17) 89.637 -DE/DX = 0.0 ! ! A102 A(9,20,18) 132.6941 -DE/DX = 0.0 ! ! A103 A(9,20,23) 74.6434 -DE/DX = 0.0 ! ! A104 A(17,20,18) 106.988 -DE/DX = 0.0 ! ! A105 A(17,20,23) 120.4121 -DE/DX = 0.0 ! ! A106 A(18,20,23) 125.993 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.0732 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -119.6584 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) 43.6135 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -124.073 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D7 D(7,1,2,14) 116.2684 -DE/DX = 0.0 ! ! D8 D(7,1,2,20) -80.4597 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) 119.6588 -DE/DX = 0.0 ! ! D10 D(13,1,2,8) -116.2682 -DE/DX = 0.0 ! ! D11 D(13,1,2,14) 0.0002 -DE/DX = 0.0 ! ! D12 D(13,1,2,20) 163.2721 -DE/DX = 0.0 ! ! D13 D(18,1,2,3) -43.6137 -DE/DX = 0.0 ! ! D14 D(18,1,2,8) 80.4593 -DE/DX = 0.0 ! ! D15 D(18,1,2,14) -163.2723 -DE/DX = 0.0 ! ! D16 D(18,1,2,20) -0.0004 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) 32.8507 -DE/DX = 0.0 ! ! D18 D(2,1,6,12) -169.4213 -DE/DX = 0.0 ! ! D19 D(2,1,6,16) -89.8149 -DE/DX = 0.0 ! ! D20 D(2,1,6,22) -71.1628 -DE/DX = 0.0 ! ! D21 D(7,1,6,5) 156.8057 -DE/DX = 0.0 ! ! D22 D(7,1,6,12) -45.4664 -DE/DX = 0.0 ! ! D23 D(7,1,6,16) 34.14 -DE/DX = 0.0 ! ! D24 D(7,1,6,22) 52.7922 -DE/DX = 0.0 ! ! D25 D(13,1,6,5) -87.8525 -DE/DX = 0.0 ! ! D26 D(13,1,6,12) 69.8755 -DE/DX = 0.0 ! ! D27 D(13,1,6,16) 149.4819 -DE/DX = 0.0 ! ! D28 D(13,1,6,22) 168.134 -DE/DX = 0.0 ! ! D29 D(2,1,7,15) 51.3325 -DE/DX = 0.0 ! ! D30 D(2,1,7,16) 83.5018 -DE/DX = 0.0 ! ! D31 D(2,1,7,19) 105.0634 -DE/DX = 0.0 ! ! D32 D(6,1,7,15) -74.6203 -DE/DX = 0.0 ! ! D33 D(6,1,7,16) -42.451 -DE/DX = 0.0 ! ! D34 D(6,1,7,19) -20.8894 -DE/DX = 0.0 ! ! D35 D(13,1,7,15) 169.3907 -DE/DX = 0.0 ! ! D36 D(13,1,7,16) -158.4401 -DE/DX = 0.0 ! ! D37 D(13,1,7,19) -136.8785 -DE/DX = 0.0 ! ! D38 D(18,1,7,15) -34.2989 -DE/DX = 0.0 ! ! D39 D(18,1,7,16) -2.1296 -DE/DX = 0.0 ! ! D40 D(18,1,7,19) 19.432 -DE/DX = 0.0 ! ! D41 D(2,1,18,5) 89.0035 -DE/DX = 0.0 ! ! D42 D(2,1,18,12) 153.5813 -DE/DX = 0.0 ! ! D43 D(2,1,18,16) -107.0775 -DE/DX = 0.0 ! ! D44 D(2,1,18,20) 0.0008 -DE/DX = 0.0 ! ! D45 D(2,1,18,22) 133.8401 -DE/DX = 0.0 ! ! D46 D(7,1,18,5) -160.5498 -DE/DX = 0.0 ! ! D47 D(7,1,18,12) -95.9721 -DE/DX = 0.0 ! ! D48 D(7,1,18,16) 3.3692 -DE/DX = 0.0 ! ! D49 D(7,1,18,20) 110.4475 -DE/DX = 0.0 ! ! D50 D(7,1,18,22) -115.7132 -DE/DX = 0.0 ! ! D51 D(13,1,18,5) -49.7658 -DE/DX = 0.0 ! ! D52 D(13,1,18,12) 14.812 -DE/DX = 0.0 ! ! D53 D(13,1,18,16) 114.1533 -DE/DX = 0.0 ! ! D54 D(13,1,18,20) -138.7684 -DE/DX = 0.0 ! ! D55 D(13,1,18,22) -4.9291 -DE/DX = 0.0 ! ! D56 D(1,2,3,4) -32.8509 -DE/DX = 0.0 ! ! D57 D(1,2,3,9) 169.4212 -DE/DX = 0.0 ! ! D58 D(1,2,3,17) 89.8154 -DE/DX = 0.0 ! ! D59 D(1,2,3,23) 71.1613 -DE/DX = 0.0 ! ! D60 D(8,2,3,4) -156.8058 -DE/DX = 0.0 ! ! D61 D(8,2,3,9) 45.4663 -DE/DX = 0.0 ! ! D62 D(8,2,3,17) -34.1395 -DE/DX = 0.0 ! ! D63 D(8,2,3,23) -52.7936 -DE/DX = 0.0 ! ! D64 D(14,2,3,4) 87.8523 -DE/DX = 0.0 ! ! D65 D(14,2,3,9) -69.8756 -DE/DX = 0.0 ! ! D66 D(14,2,3,17) -149.4814 -DE/DX = 0.0 ! ! D67 D(14,2,3,23) -168.1355 -DE/DX = 0.0 ! ! D68 D(1,2,8,15) -51.3336 -DE/DX = 0.0 ! ! D69 D(1,2,8,17) -83.503 -DE/DX = 0.0 ! ! D70 D(1,2,8,21) -105.0653 -DE/DX = 0.0 ! ! D71 D(3,2,8,15) 74.6191 -DE/DX = 0.0 ! ! D72 D(3,2,8,17) 42.4497 -DE/DX = 0.0 ! ! D73 D(3,2,8,21) 20.8874 -DE/DX = 0.0 ! ! D74 D(14,2,8,15) -169.3918 -DE/DX = 0.0 ! ! D75 D(14,2,8,17) 158.4388 -DE/DX = 0.0 ! ! D76 D(14,2,8,21) 136.8765 -DE/DX = 0.0 ! ! D77 D(20,2,8,15) 34.2979 -DE/DX = 0.0 ! ! D78 D(20,2,8,17) 2.1285 -DE/DX = 0.0 ! ! D79 D(20,2,8,21) -19.4338 -DE/DX = 0.0 ! ! D80 D(1,2,20,4) -89.0036 -DE/DX = 0.0 ! ! D81 D(1,2,20,9) -153.5816 -DE/DX = 0.0 ! ! D82 D(1,2,20,17) 107.0793 -DE/DX = 0.0 ! ! D83 D(1,2,20,18) 0.0008 -DE/DX = 0.0 ! ! D84 D(1,2,20,23) -133.8385 -DE/DX = 0.0 ! ! D85 D(8,2,20,4) 160.5498 -DE/DX = 0.0 ! ! D86 D(8,2,20,9) 95.9718 -DE/DX = 0.0 ! ! D87 D(8,2,20,17) -3.3673 -DE/DX = 0.0 ! ! D88 D(8,2,20,18) -110.4458 -DE/DX = 0.0 ! ! D89 D(8,2,20,23) 115.7149 -DE/DX = 0.0 ! ! D90 D(14,2,20,4) 49.7646 -DE/DX = 0.0 ! ! D91 D(14,2,20,9) -14.8134 -DE/DX = 0.0 ! ! D92 D(14,2,20,17) -114.1525 -DE/DX = 0.0 ! ! D93 D(14,2,20,18) 138.769 -DE/DX = 0.0 ! ! D94 D(14,2,20,23) 4.9297 -DE/DX = 0.0 ! ! D95 D(2,3,4,5) 34.3298 -DE/DX = 0.0 ! ! D96 D(2,3,4,10) -155.3553 -DE/DX = 0.0 ! ! D97 D(9,3,4,5) -168.9843 -DE/DX = 0.0 ! ! D98 D(9,3,4,10) 1.3306 -DE/DX = 0.0 ! ! D99 D(17,3,4,5) -62.7829 -DE/DX = 0.0 ! ! D100 D(17,3,4,10) 107.5321 -DE/DX = 0.0 ! ! D101 D(2,3,17,8) 19.3403 -DE/DX = 0.0 ! ! D102 D(2,3,17,15) -38.3267 -DE/DX = 0.0 ! ! D103 D(2,3,17,21) 93.5355 -DE/DX = 0.0 ! ! D104 D(4,3,17,8) 138.0752 -DE/DX = 0.0 ! ! D105 D(4,3,17,15) 80.4082 -DE/DX = 0.0 ! ! D106 D(4,3,17,21) -147.7297 -DE/DX = 0.0 ! ! D107 D(9,3,17,8) -98.0429 -DE/DX = 0.0 ! ! D108 D(9,3,17,15) -155.7099 -DE/DX = 0.0 ! ! D109 D(9,3,17,21) -23.8477 -DE/DX = 0.0 ! ! D110 D(23,3,17,8) 179.6278 -DE/DX = 0.0 ! ! D111 D(23,3,17,15) 121.9608 -DE/DX = 0.0 ! ! D112 D(23,3,17,21) -106.177 -DE/DX = 0.0 ! ! D113 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D114 D(3,4,5,11) 170.3532 -DE/DX = 0.0 ! ! D115 D(3,4,5,18) 49.9839 -DE/DX = 0.0 ! ! D116 D(3,4,5,22) 69.5023 -DE/DX = 0.0 ! ! D117 D(10,4,5,6) -170.3534 -DE/DX = 0.0 ! ! D118 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D119 D(10,4,5,18) -120.3694 -DE/DX = 0.0 ! ! D120 D(10,4,5,22) -100.851 -DE/DX = 0.0 ! ! D121 D(20,4,5,6) -49.9843 -DE/DX = 0.0 ! ! D122 D(20,4,5,11) 120.3689 -DE/DX = 0.0 ! ! D123 D(20,4,5,18) -0.0004 -DE/DX = 0.0 ! ! D124 D(20,4,5,22) 19.5181 -DE/DX = 0.0 ! ! D125 D(23,4,5,6) -69.5033 -DE/DX = 0.0 ! ! D126 D(23,4,5,11) 100.8499 -DE/DX = 0.0 ! ! D127 D(23,4,5,18) -19.5194 -DE/DX = 0.0 ! ! D128 D(23,4,5,22) -0.0009 -DE/DX = 0.0 ! ! D129 D(5,4,20,2) 91.502 -DE/DX = 0.0 ! ! D130 D(5,4,20,9) 153.544 -DE/DX = 0.0 ! ! D131 D(5,4,20,17) 112.6356 -DE/DX = 0.0 ! ! D132 D(5,4,20,18) 0.0007 -DE/DX = 0.0 ! ! D133 D(10,4,20,2) -144.2365 -DE/DX = 0.0 ! ! D134 D(10,4,20,9) -82.1945 -DE/DX = 0.0 ! ! D135 D(10,4,20,17) -123.1029 -DE/DX = 0.0 ! ! D136 D(10,4,20,18) 124.2622 -DE/DX = 0.0 ! ! D137 D(20,4,23,3) 59.1771 -DE/DX = 0.0 ! ! D138 D(4,5,6,1) -34.3297 -DE/DX = 0.0 ! ! D139 D(4,5,6,12) 168.9844 -DE/DX = 0.0 ! ! D140 D(4,5,6,16) 62.7819 -DE/DX = 0.0 ! ! D141 D(11,5,6,1) 155.3554 -DE/DX = 0.0 ! ! D142 D(11,5,6,12) -1.3305 -DE/DX = 0.0 ! ! D143 D(11,5,6,16) -107.533 -DE/DX = 0.0 ! ! D144 D(4,5,18,1) -91.502 -DE/DX = 0.0 ! ! D145 D(4,5,18,12) -153.544 -DE/DX = 0.0 ! ! D146 D(4,5,18,16) -112.6336 -DE/DX = 0.0 ! ! D147 D(4,5,18,20) 0.0007 -DE/DX = 0.0 ! ! D148 D(11,5,18,1) 144.2365 -DE/DX = 0.0 ! ! D149 D(11,5,18,12) 82.1945 -DE/DX = 0.0 ! ! D150 D(11,5,18,16) 123.1049 -DE/DX = 0.0 ! ! D151 D(11,5,18,20) -124.2609 -DE/DX = 0.0 ! ! D152 D(1,6,16,7) -19.3407 -DE/DX = 0.0 ! ! D153 D(1,6,16,15) 38.3282 -DE/DX = 0.0 ! ! D154 D(1,6,16,19) -93.5346 -DE/DX = 0.0 ! ! D155 D(5,6,16,7) -138.0753 -DE/DX = 0.0 ! ! D156 D(5,6,16,15) -80.4064 -DE/DX = 0.0 ! ! D157 D(5,6,16,19) 147.7308 -DE/DX = 0.0 ! ! D158 D(12,6,16,7) 98.0423 -DE/DX = 0.0 ! ! D159 D(12,6,16,15) 155.7111 -DE/DX = 0.0 ! ! D160 D(12,6,16,19) 23.8484 -DE/DX = 0.0 ! ! D161 D(22,6,16,7) -179.6301 -DE/DX = 0.0 ! ! D162 D(22,6,16,15) -121.9612 -DE/DX = 0.0 ! ! D163 D(22,6,16,19) 106.176 -DE/DX = 0.0 ! ! D164 D(18,6,22,5) 110.5444 -DE/DX = 0.0 ! ! D165 D(1,7,15,8) -53.7543 -DE/DX = 0.0 ! ! D166 D(1,7,15,17) -18.5803 -DE/DX = 0.0 ! ! D167 D(19,7,15,8) -172.7287 -DE/DX = 0.0 ! ! D168 D(19,7,15,17) -137.5547 -DE/DX = 0.0 ! ! D169 D(1,7,16,6) 26.7962 -DE/DX = 0.0 ! ! D170 D(1,7,16,18) 4.0157 -DE/DX = 0.0 ! ! D171 D(2,8,15,7) 53.7547 -DE/DX = 0.0 ! ! D172 D(2,8,15,16) 18.5823 -DE/DX = 0.0 ! ! D173 D(21,8,15,7) 172.727 -DE/DX = 0.0 ! ! D174 D(21,8,15,16) 137.5546 -DE/DX = 0.0 ! ! D175 D(2,8,17,3) -26.7957 -DE/DX = 0.0 ! ! D176 D(2,8,17,20) -4.0135 -DE/DX = 0.0 ! ! D177 D(8,15,16,6) -8.8843 -DE/DX = 0.0 ! ! D178 D(8,15,16,18) -62.0181 -DE/DX = 0.0 ! ! D179 D(8,15,16,19) 118.1156 -DE/DX = 0.0 ! ! D180 D(17,15,16,6) 54.0596 -DE/DX = 0.0 ! ! D181 D(17,15,16,18) 0.9258 -DE/DX = 0.0 ! ! D182 D(17,15,16,19) -178.9405 -DE/DX = 0.0 ! ! D183 D(7,15,17,3) 8.8828 -DE/DX = 0.0 ! ! D184 D(7,15,17,20) 62.0176 -DE/DX = 0.0 ! ! D185 D(7,15,17,21) -118.116 -DE/DX = 0.0 ! ! D186 D(16,15,17,3) -54.0604 -DE/DX = 0.0 ! ! D187 D(16,15,17,20) -0.9255 -DE/DX = 0.0 ! ! D188 D(16,15,17,21) 178.9409 -DE/DX = 0.0 ! ! D189 D(7,16,18,1) -1.5505 -DE/DX = 0.0 ! ! D190 D(7,16,18,5) 15.7455 -DE/DX = 0.0 ! ! D191 D(7,16,18,12) 45.5607 -DE/DX = 0.0 ! ! D192 D(7,16,18,20) -89.439 -DE/DX = 0.0 ! ! D193 D(7,16,18,22) 117.4525 -DE/DX = 0.0 ! ! D194 D(15,16,18,1) 87.3186 -DE/DX = 0.0 ! ! D195 D(15,16,18,5) 104.6146 -DE/DX = 0.0 ! ! D196 D(15,16,18,12) 134.4299 -DE/DX = 0.0 ! ! D197 D(15,16,18,20) -0.5699 -DE/DX = 0.0 ! ! D198 D(15,16,18,22) -153.6784 -DE/DX = 0.0 ! ! D199 D(19,16,18,1) -92.8507 -DE/DX = 0.0 ! ! D200 D(19,16,18,5) -75.5547 -DE/DX = 0.0 ! ! D201 D(19,16,18,12) -45.7395 -DE/DX = 0.0 ! ! D202 D(19,16,18,20) 179.2608 -DE/DX = 0.0 ! ! D203 D(19,16,18,22) 26.1523 -DE/DX = 0.0 ! ! D204 D(8,17,20,2) 1.5496 -DE/DX = 0.0 ! ! D205 D(8,17,20,4) -15.748 -DE/DX = 0.0 ! ! D206 D(8,17,20,9) -45.562 -DE/DX = 0.0 ! ! D207 D(8,17,20,18) 89.4374 -DE/DX = 0.0 ! ! D208 D(8,17,20,23) -117.4544 -DE/DX = 0.0 ! ! D209 D(15,17,20,2) -87.3187 -DE/DX = 0.0 ! ! D210 D(15,17,20,4) -104.6164 -DE/DX = 0.0 ! ! D211 D(15,17,20,9) -134.4303 -DE/DX = 0.0 ! ! D212 D(15,17,20,18) 0.5691 -DE/DX = 0.0 ! ! D213 D(15,17,20,23) 153.6773 -DE/DX = 0.0 ! ! D214 D(21,17,20,2) 92.8505 -DE/DX = 0.0 ! ! D215 D(21,17,20,4) 75.5529 -DE/DX = 0.0 ! ! D216 D(21,17,20,9) 45.7389 -DE/DX = 0.0 ! ! D217 D(21,17,20,18) -179.2617 -DE/DX = 0.0 ! ! D218 D(21,17,20,23) -26.1535 -DE/DX = 0.0 ! ! D219 D(1,18,20,2) -0.0004 -DE/DX = 0.0 ! ! D220 D(1,18,20,3) 27.0617 -DE/DX = 0.0 ! ! D221 D(1,18,20,4) 54.1097 -DE/DX = 0.0 ! ! D222 D(1,18,20,9) 26.709 -DE/DX = 0.0 ! ! D223 D(1,18,20,17) -79.1241 -DE/DX = 0.0 ! ! D224 D(1,18,20,23) 129.6995 -DE/DX = 0.0 ! ! D225 D(5,18,20,2) -54.1105 -DE/DX = 0.0 ! ! D226 D(5,18,20,3) -27.0484 -DE/DX = 0.0 ! ! D227 D(5,18,20,4) -0.0004 -DE/DX = 0.0 ! ! D228 D(5,18,20,9) -27.4011 -DE/DX = 0.0 ! ! D229 D(5,18,20,17) -133.2342 -DE/DX = 0.0 ! ! D230 D(5,18,20,23) 75.5894 -DE/DX = 0.0 ! ! D231 D(6,18,20,2) -27.0631 -DE/DX = 0.0 ! ! D232 D(6,18,20,3) -0.0011 -DE/DX = 0.0 ! ! D233 D(6,18,20,4) 27.047 -DE/DX = 0.0 ! ! D234 D(6,18,20,9) -0.3537 -DE/DX = 0.0 ! ! D235 D(6,18,20,17) -106.1868 -DE/DX = 0.0 ! ! D236 D(6,18,20,23) 102.6367 -DE/DX = 0.0 ! ! D237 D(12,18,20,2) -26.7115 -DE/DX = 0.0 ! ! D238 D(12,18,20,3) 0.3506 -DE/DX = 0.0 ! ! D239 D(12,18,20,4) 27.3987 -DE/DX = 0.0 ! ! D240 D(12,18,20,9) -0.0021 -DE/DX = 0.0 ! ! D241 D(12,18,20,17) -105.8351 -DE/DX = 0.0 ! ! D242 D(12,18,20,23) 102.9884 -DE/DX = 0.0 ! ! D243 D(16,18,20,2) 79.1241 -DE/DX = 0.0 ! ! D244 D(16,18,20,3) 106.1862 -DE/DX = 0.0 ! ! D245 D(16,18,20,4) 133.2343 -DE/DX = 0.0 ! ! D246 D(16,18,20,9) 105.8335 -DE/DX = 0.0 ! ! D247 D(16,18,20,17) 0.0005 -DE/DX = 0.0 ! ! D248 D(16,18,20,23) -151.176 -DE/DX = 0.0 ! ! D249 D(22,18,20,2) -129.6992 -DE/DX = 0.0 ! ! D250 D(22,18,20,3) -102.6372 -DE/DX = 0.0 ! ! D251 D(22,18,20,4) -75.5891 -DE/DX = 0.0 ! ! D252 D(22,18,20,9) -102.9898 -DE/DX = 0.0 ! ! D253 D(22,18,20,17) 151.1771 -DE/DX = 0.0 ! ! D254 D(22,18,20,23) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001146 -0.002544 -0.000238 2 6 0 0.001057 -0.002413 1.521839 3 6 0 1.366888 0.016717 2.116453 4 6 0 2.415503 -0.625706 1.459411 5 6 0 2.415586 -0.625828 0.062582 6 6 0 1.367047 0.016481 -0.594693 7 1 0 -0.602649 0.863836 -0.385242 8 1 0 -0.602784 0.864032 1.906622 9 1 0 1.415876 0.199621 3.202325 10 1 0 3.295793 -0.978570 2.015692 11 1 0 3.295942 -0.978786 -0.493533 12 1 0 1.416160 0.199195 -1.680591 13 1 0 -0.512268 -0.934259 -0.369773 14 1 0 -0.512399 -0.934067 1.891474 15 8 0 0.165694 3.252159 0.760562 16 6 0 0.854994 2.790745 -0.379189 17 6 0 0.854883 2.790916 1.900449 18 6 0 2.024975 1.980313 0.055743 19 8 0 0.392491 3.124651 -1.458207 20 6 0 2.024910 1.980425 1.465751 21 8 0 0.392272 3.124978 2.979372 22 1 0 2.904325 1.889593 -0.586302 23 1 0 2.904206 1.889816 2.107887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522077 0.000000 3 C 2.519127 1.489774 0.000000 4 C 2.889295 2.494382 1.394276 0.000000 5 C 2.494383 2.889295 2.393954 1.396829 0.000000 6 C 1.489773 2.519125 2.711146 2.393953 1.394276 7 H 1.124015 2.179863 3.294717 3.838062 3.395494 8 H 2.179863 1.124015 2.154433 3.395494 3.838062 9 H 3.506956 2.206029 1.102258 2.172134 3.396877 10 H 3.983880 3.471608 2.172884 1.099487 2.171136 11 H 3.471609 3.983880 3.394746 2.171135 1.099487 12 H 2.206026 3.506953 3.801745 3.396876 2.172134 13 H 1.126164 2.170262 3.258359 3.465973 2.975633 14 H 2.170262 1.126164 2.118094 2.975630 3.465970 15 O 3.346488 3.346473 3.708016 4.537385 4.537396 16 C 2.945355 3.484946 3.766363 4.181839 3.782007 17 C 3.484952 2.945344 2.829308 3.781978 4.181828 18 C 2.833856 3.190123 2.921525 2.985655 2.635260 19 O 3.472487 4.337329 4.835999 5.164325 4.524577 20 C 3.190127 2.833862 2.170842 2.635246 2.985643 21 O 4.337332 3.472467 3.369835 4.524530 5.164301 22 H 3.514555 4.056218 3.629911 3.278814 2.643342 23 H 4.056226 3.514578 2.423204 2.643331 3.278793 6 7 8 9 10 6 C 0.000000 7 H 2.154432 0.000000 8 H 3.294716 2.291864 0.000000 9 H 3.801746 4.169683 2.489031 0.000000 10 H 3.394746 4.935260 4.313465 2.516013 0.000000 11 H 2.172885 4.313467 4.935260 4.310761 2.509225 12 H 1.102257 2.489029 4.169681 4.882916 4.310761 13 H 2.118094 1.800432 2.902416 4.214654 4.493744 14 H 3.258355 2.902418 1.800433 2.592647 3.810477 15 O 3.708042 2.758134 2.758108 4.104040 5.410354 16 C 2.829342 2.416141 3.325999 4.455980 5.089272 17 C 3.766369 3.326021 2.416136 2.953710 4.492254 18 C 2.170847 2.888840 3.402492 3.666448 3.769797 19 O 3.369886 2.693110 4.174091 5.596755 6.110119 20 C 2.921522 3.402501 2.888854 2.560835 3.266991 21 O 4.835998 4.174118 2.693103 3.107280 5.118419 22 H 2.423188 3.659435 4.423376 4.407401 3.892297 23 H 3.629901 4.423388 3.659470 2.503933 2.896459 11 12 13 14 15 11 H 0.000000 12 H 2.516015 0.000000 13 H 3.810481 2.592643 0.000000 14 H 4.493742 4.214649 2.261247 0.000000 15 O 5.410370 4.104081 4.389008 4.388992 0.000000 16 C 4.492290 2.953757 3.968016 4.571640 1.409635 17 C 5.089261 4.455996 4.571645 3.968001 1.409634 18 C 3.267007 2.560839 3.887596 4.278058 2.360357 19 O 5.118479 3.107353 4.298608 5.339697 2.233972 20 C 3.769781 3.666446 4.278061 3.887600 2.360356 21 O 6.110094 5.596768 5.339698 4.298581 2.233972 22 H 2.896475 2.503906 4.437807 5.078033 3.342264 23 H 3.892264 4.407385 5.078041 4.437830 3.342261 16 17 18 19 20 16 C 0.000000 17 C 2.279638 0.000000 18 C 1.488228 2.330050 0.000000 19 O 1.220525 3.406722 2.503309 0.000000 20 C 2.330048 1.488228 1.410007 3.538866 0.000000 21 O 3.406723 1.220525 3.538867 4.437579 2.503309 22 H 2.248272 3.346121 1.092570 2.931705 2.234399 23 H 3.346116 2.248275 2.234397 4.533272 1.092571 21 22 23 21 O 0.000000 22 H 4.533279 0.000000 23 H 2.931710 2.694189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.966010 -0.761053 1.438868 2 6 0 0.966006 0.761024 1.438877 3 6 0 1.371051 1.355567 0.134315 4 6 0 2.306692 0.698417 -0.663641 5 6 0 2.306698 -0.698412 -0.663649 6 6 0 1.371063 -1.355578 0.134301 7 1 0 -0.044848 -1.145952 1.744529 8 1 0 -0.044855 1.145912 1.744543 9 1 0 1.212431 2.441453 0.031044 10 1 0 2.914987 1.254622 -1.391298 11 1 0 2.914997 -1.254603 -1.391314 12 1 0 1.212451 -2.441463 0.031020 13 1 0 1.692770 -1.130641 2.215702 14 1 0 1.692765 1.130606 2.215713 15 8 0 -2.077477 0.000014 0.273991 16 6 0 -1.425313 -1.139813 -0.238402 17 6 0 -1.425289 1.139826 -0.238402 18 6 0 -0.292223 -0.705010 -1.099724 19 8 0 -1.886190 -2.218777 0.097912 20 6 0 -0.292213 0.704998 -1.099729 21 8 0 -1.886139 2.218801 0.097915 22 1 0 0.066422 -1.347109 -1.907678 23 1 0 0.066434 1.347080 -1.907698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200776 0.8807086 0.6753146 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45666 -1.44460 -1.36914 -1.23241 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89236 -0.86944 Alpha occ. eigenvalues -- -0.83228 -0.81032 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64678 -0.63205 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54279 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48015 -0.46964 -0.45537 -0.45532 -0.44545 Alpha occ. eigenvalues -- -0.43247 -0.42545 -0.36672 -0.34271 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03386 0.05258 0.06310 Alpha virt. eigenvalues -- 0.06700 0.09311 0.10604 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14742 0.15449 0.15536 0.15771 Alpha virt. eigenvalues -- 0.15897 0.16389 0.17570 0.18173 0.19093 Alpha virt. eigenvalues -- 0.19531 0.22625 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151472 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080892 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148957 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148961 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080890 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861897 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859939 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861898 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897105 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897104 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264533 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677292 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677292 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205096 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263206 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205092 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263207 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829338 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829338 Mulliken atomic charges: 1 1 C -0.151472 2 C -0.151472 3 C -0.080892 4 C -0.148957 5 C -0.148961 6 C -0.080890 7 H 0.107460 8 H 0.107460 9 H 0.138103 10 H 0.140061 11 H 0.140062 12 H 0.138102 13 H 0.102895 14 H 0.102896 15 O -0.264533 16 C 0.322708 17 C 0.322708 18 C -0.205096 19 O -0.263206 20 C -0.205092 21 O -0.263207 22 H 0.170662 23 H 0.170662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058883 2 C 0.058884 3 C 0.057211 4 C -0.008896 5 C -0.008899 6 C 0.057212 15 O -0.264533 16 C 0.322708 17 C 0.322708 18 C -0.034434 19 O -0.263206 20 C -0.034430 21 O -0.263207 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2702 Y= 0.0000 Z= -1.7793 Tot= 5.5624 N-N= 4.705483207723D+02 E-N=-8.432480764954D+02 KE=-4.715024288206D+01 B after Tr= 2.022895 2.570534 1.437545 Rot= 0.572279 -0.572273 0.415378 0.415284 Ang= 110.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 H,6,B11,5,A10,4,D9,0 H,1,B12,6,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 O,1,B14,6,A13,5,D12,0 C,15,B15,1,A14,6,D13,0 C,15,B16,1,A15,6,D14,0 C,16,B17,15,A16,1,D15,0 O,16,B18,15,A17,1,D16,0 C,18,B19,16,A18,15,D17,0 O,17,B20,15,A19,1,D18,0 H,18,B21,16,A20,15,D19,0 H,20,B22,18,A21,16,D20,0 Variables: B1=1.52207697 B2=1.489774 B3=1.39427576 B4=1.39682944 B5=1.39427585 B6=1.12401494 B7=1.1240148 B8=1.10225759 B9=1.09948676 B10=1.09948675 B11=1.10225737 B12=1.12616373 B13=1.12616365 B14=3.34648776 B15=1.40963466 B16=1.4096338 B17=1.48822767 B18=1.22052459 B19=1.41000728 B20=1.22052488 B21=1.09256951 B22=1.09257091 A1=113.52050999 A2=119.70352559 A3=118.12043301 A4=118.12034721 A5=110.24238245 A6=110.02480194 A7=115.85359703 A8=120.77035323 A9=120.38911724 A10=120.48204564 A11=107.31475069 A12=109.15837295 A13=91.90333446 A14=61.43706043 A15=83.66425272 A16=109.04914912 A17=116.10099709 A18=106.98786997 A19=116.10107432 A20=120.41192906 A21=125.99296772 D1=-32.85090532 D2=34.32976806 D3=0. D4=156.80566814 D5=124.07319598 D6=169.42119258 D7=-155.35525647 D8=170.35322188 D9=168.98439685 D10=-87.85249492 D11=-119.65844599 D12=109.33546643 D13=31.19301938 D14=-83.19221705 D15=-71.13177067 D16=109.00189511 D17=-0.56985317 D18=-123.84366145 D19=-153.67837724 D20=-151.17598891 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C10H10O3\SCAN-USER-1\15-Feb-2011\0\\# opt=(calcfc,ts,modredundant) freq ram1 geom=connectivity\\exo_da_ts_b erny_3_freeze_coords_part2_force_constants\\0,1\C,0.0011461678,-0.0025 436478,-0.000238029\C,0.0010567684,-0.0024129852,1.5218389308\C,1.3668 881125,0.0167174463,2.1164525292\C,2.4155031917,-0.6257061882,1.459411 3008\C,2.4155856358,-0.625827754,0.0625818735\C,1.3670466143,0.0164810 543,-0.594693144\H,-0.6026486278,0.8638358328,-0.3852419463\H,-0.60278 42031,0.8640322622,1.9066219688\H,1.4158756077,0.1996205626,3.20232474 44\H,3.2957931616,-0.9785697421,2.0156918252\H,3.2959422948,-0.9787863 937,-0.4935327333\H,1.4161596773,0.1991953947,-1.6805912464\H,-0.51226 82934,-0.9342592846,-0.3697732799\H,-0.5123985517,-0.9340665578,1.8914 736376\O,0.1656943597,3.2521587047,0.7605620949\C,0.8549937046,2.79074 45845,-0.3791893263\C,0.8548825308,2.7909158579,1.9004490039\C,2.02497 51079,1.9803133546,0.0557432463\O,0.3924909584,3.1246508235,-1.4582065 196\C,2.024910087,1.980425174,1.4657505167\O,0.3922723334,3.1249778694 ,2.9793722462\H,2.9043245535,1.8895926078,-0.5863022671\H,2.9042064303 ,1.8898156295,2.1078868274\\Version=EM64L-G09RevB.01\State=1-A\HF=-0.0 504199\RMSD=2.077e-09\RMSF=3.800e-05\Dipole=1.3079885,-1.7545299,0.000 2031\PG=C01 [X(C10H10O3)]\\@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 15.2 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 15:18:25 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; ----------------------------------------------------- exo_da_ts_berny_3_freeze_coords_part2_force_constants ----------------------------------------------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.0011461678,-0.0025436478,-0.000238029 C,0,0.0010567684,-0.0024129852,1.5218389308 C,0,1.3668881125,0.0167174463,2.1164525292 C,0,2.4155031917,-0.6257061882,1.4594113008 C,0,2.4155856358,-0.625827754,0.0625818735 C,0,1.3670466143,0.0164810543,-0.594693144 H,0,-0.6026486278,0.8638358328,-0.3852419463 H,0,-0.6027842031,0.8640322622,1.9066219688 H,0,1.4158756077,0.1996205626,3.2023247444 H,0,3.2957931616,-0.9785697421,2.0156918252 H,0,3.2959422948,-0.9787863937,-0.4935327333 H,0,1.4161596773,0.1991953947,-1.6805912464 H,0,-0.5122682934,-0.9342592846,-0.3697732799 H,0,-0.5123985517,-0.9340665578,1.8914736376 O,0,0.1656943597,3.2521587047,0.7605620949 C,0,0.8549937046,2.7907445845,-0.3791893263 C,0,0.8548825308,2.7909158579,1.9004490039 C,0,2.0249751079,1.9803133546,0.0557432463 O,0,0.3924909584,3.1246508235,-1.4582065196 C,0,2.024910087,1.980425174,1.4657505167 O,0,0.3922723334,3.1249778694,2.9793722462 H,0,2.9043245535,1.8895926078,-0.5863022671 H,0,2.9042064303,1.8898156295,2.1078868274 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4898 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.124 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.1262 calculate D2E/DX2 analytically ! ! R5 R(1,18) 2.8339 calculate D2E/DX2 analytically ! ! R6 R(2,3) 1.4898 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.124 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.1262 calculate D2E/DX2 analytically ! ! R9 R(2,20) 2.8339 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3943 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.1023 calculate D2E/DX2 analytically ! ! R12 R(3,17) 2.8293 calculate D2E/DX2 analytically ! ! R13 R(3,20) 2.1708 calculate D2E/DX2 analytically ! ! R14 R(3,23) 2.4232 calculate D2E/DX2 analytically ! ! R15 R(4,5) 1.3968 calculate D2E/DX2 analytically ! ! R16 R(4,10) 1.0995 calculate D2E/DX2 analytically ! ! R17 R(4,20) 2.6352 calculate D2E/DX2 analytically ! ! R18 R(4,23) 2.6433 calculate D2E/DX2 analytically ! ! R19 R(5,6) 1.3943 calculate D2E/DX2 analytically ! ! R20 R(5,11) 1.0995 calculate D2E/DX2 analytically ! ! R21 R(5,18) 2.6353 calculate D2E/DX2 analytically ! ! R22 R(5,22) 2.6433 calculate D2E/DX2 analytically ! ! R23 R(6,12) 1.1023 calculate D2E/DX2 analytically ! ! R24 R(6,16) 2.8293 calculate D2E/DX2 analytically ! ! R25 R(6,18) 2.1708 calculate D2E/DX2 analytically ! ! R26 R(6,22) 2.4232 calculate D2E/DX2 analytically ! ! R27 R(7,15) 2.7581 calculate D2E/DX2 analytically ! ! R28 R(7,16) 2.4161 calculate D2E/DX2 analytically ! ! R29 R(7,19) 2.6931 calculate D2E/DX2 analytically ! ! R30 R(8,15) 2.7581 calculate D2E/DX2 analytically ! ! R31 R(8,17) 2.4161 calculate D2E/DX2 analytically ! ! R32 R(8,21) 2.6931 calculate D2E/DX2 analytically ! ! R33 R(9,20) 2.5608 calculate D2E/DX2 analytically ! ! R34 R(12,18) 2.5608 calculate D2E/DX2 analytically ! ! R35 R(15,16) 1.4096 calculate D2E/DX2 analytically ! ! R36 R(15,17) 1.4096 calculate D2E/DX2 analytically ! ! R37 R(16,18) 1.4882 calculate D2E/DX2 analytically ! ! R38 R(16,19) 1.2205 calculate D2E/DX2 analytically ! ! R39 R(17,20) 1.4882 calculate D2E/DX2 analytically ! ! R40 R(17,21) 1.2205 calculate D2E/DX2 analytically ! ! R41 R(18,20) 1.41 calculate D2E/DX2 analytically ! ! R42 R(18,22) 1.0926 calculate D2E/DX2 analytically ! ! R43 R(20,23) 1.0926 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.5205 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 110.0249 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 109.1584 calculate D2E/DX2 analytically ! ! A4 A(2,1,18) 88.867 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 110.2424 calculate D2E/DX2 analytically ! ! A6 A(6,1,13) 107.3148 calculate D2E/DX2 analytically ! ! A7 A(7,1,13) 106.2847 calculate D2E/DX2 analytically ! ! A8 A(7,1,18) 81.4353 calculate D2E/DX2 analytically ! ! A9 A(13,1,18) 155.6377 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 113.5205 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 110.0248 calculate D2E/DX2 analytically ! ! A12 A(1,2,14) 109.1584 calculate D2E/DX2 analytically ! ! A13 A(1,2,20) 88.867 calculate D2E/DX2 analytically ! ! A14 A(3,2,8) 110.2423 calculate D2E/DX2 analytically ! ! A15 A(3,2,14) 107.3147 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 106.2848 calculate D2E/DX2 analytically ! ! A17 A(8,2,20) 81.4357 calculate D2E/DX2 analytically ! ! A18 A(14,2,20) 155.6374 calculate D2E/DX2 analytically ! ! A19 A(2,3,4) 119.7035 calculate D2E/DX2 analytically ! ! A20 A(2,3,9) 115.8536 calculate D2E/DX2 analytically ! ! A21 A(2,3,17) 79.4094 calculate D2E/DX2 analytically ! ! A22 A(2,3,23) 126.1677 calculate D2E/DX2 analytically ! ! A23 A(4,3,9) 120.482 calculate D2E/DX2 analytically ! ! A24 A(4,3,17) 123.498 calculate D2E/DX2 analytically ! ! A25 A(9,3,17) 85.443 calculate D2E/DX2 analytically ! ! A26 A(9,3,23) 81.2005 calculate D2E/DX2 analytically ! ! A27 A(17,3,23) 49.9549 calculate D2E/DX2 analytically ! ! A28 A(3,4,5) 118.1204 calculate D2E/DX2 analytically ! ! A29 A(3,4,10) 120.7704 calculate D2E/DX2 analytically ! ! A30 A(5,4,10) 120.3892 calculate D2E/DX2 analytically ! ! A31 A(5,4,20) 90.1433 calculate D2E/DX2 analytically ! ! A32 A(5,4,23) 104.2053 calculate D2E/DX2 analytically ! ! A33 A(10,4,20) 115.7752 calculate D2E/DX2 analytically ! ! A34 A(10,4,23) 91.9067 calculate D2E/DX2 analytically ! ! A35 A(4,5,6) 118.1203 calculate D2E/DX2 analytically ! ! A36 A(4,5,11) 120.3891 calculate D2E/DX2 analytically ! ! A37 A(4,5,18) 90.1433 calculate D2E/DX2 analytically ! ! A38 A(4,5,22) 104.2059 calculate D2E/DX2 analytically ! ! A39 A(6,5,11) 120.7705 calculate D2E/DX2 analytically ! ! A40 A(11,5,18) 115.7754 calculate D2E/DX2 analytically ! ! A41 A(11,5,22) 91.9071 calculate D2E/DX2 analytically ! ! A42 A(1,6,5) 119.7037 calculate D2E/DX2 analytically ! ! A43 A(1,6,12) 115.8534 calculate D2E/DX2 analytically ! ! A44 A(1,6,16) 79.4087 calculate D2E/DX2 analytically ! ! A45 A(1,6,22) 126.1672 calculate D2E/DX2 analytically ! ! A46 A(5,6,12) 120.482 calculate D2E/DX2 analytically ! ! A47 A(5,6,16) 123.4977 calculate D2E/DX2 analytically ! ! A48 A(12,6,16) 85.4439 calculate D2E/DX2 analytically ! ! A49 A(12,6,22) 81.1998 calculate D2E/DX2 analytically ! ! A50 A(16,6,22) 49.9544 calculate D2E/DX2 analytically ! ! A51 A(1,7,15) 112.0555 calculate D2E/DX2 analytically ! ! A52 A(1,7,16) 106.845 calculate D2E/DX2 analytically ! ! A53 A(1,7,19) 125.8055 calculate D2E/DX2 analytically ! ! A54 A(15,7,19) 48.3676 calculate D2E/DX2 analytically ! ! A55 A(2,8,15) 112.0562 calculate D2E/DX2 analytically ! ! A56 A(2,8,17) 106.8445 calculate D2E/DX2 analytically ! ! A57 A(2,8,21) 125.8044 calculate D2E/DX2 analytically ! ! A58 A(15,8,21) 48.3679 calculate D2E/DX2 analytically ! ! A59 A(7,15,8) 49.0985 calculate D2E/DX2 analytically ! ! A60 A(7,15,17) 100.8824 calculate D2E/DX2 analytically ! ! A61 A(8,15,16) 100.8825 calculate D2E/DX2 analytically ! ! A62 A(16,15,17) 107.9172 calculate D2E/DX2 analytically ! ! A63 A(6,16,7) 47.7012 calculate D2E/DX2 analytically ! ! A64 A(6,16,15) 118.1018 calculate D2E/DX2 analytically ! ! A65 A(6,16,19) 105.6341 calculate D2E/DX2 analytically ! ! A66 A(7,16,18) 92.3337 calculate D2E/DX2 analytically ! ! A67 A(15,16,18) 109.0491 calculate D2E/DX2 analytically ! ! A68 A(15,16,19) 116.101 calculate D2E/DX2 analytically ! ! A69 A(18,16,19) 134.8497 calculate D2E/DX2 analytically ! ! A70 A(3,17,8) 47.7017 calculate D2E/DX2 analytically ! ! A71 A(3,17,15) 118.1022 calculate D2E/DX2 analytically ! ! A72 A(3,17,21) 105.633 calculate D2E/DX2 analytically ! ! A73 A(8,17,20) 92.3346 calculate D2E/DX2 analytically ! ! A74 A(15,17,20) 109.0491 calculate D2E/DX2 analytically ! ! A75 A(15,17,21) 116.1011 calculate D2E/DX2 analytically ! ! A76 A(20,17,21) 134.8496 calculate D2E/DX2 analytically ! ! A77 A(1,18,5) 54.1218 calculate D2E/DX2 analytically ! ! A78 A(1,18,12) 47.9455 calculate D2E/DX2 analytically ! ! A79 A(1,18,16) 79.2698 calculate D2E/DX2 analytically ! ! A80 A(1,18,20) 91.1332 calculate D2E/DX2 analytically ! ! A81 A(1,18,22) 120.3367 calculate D2E/DX2 analytically ! ! A82 A(5,18,12) 49.3952 calculate D2E/DX2 analytically ! ! A83 A(5,18,16) 130.9826 calculate D2E/DX2 analytically ! ! A84 A(5,18,20) 89.8562 calculate D2E/DX2 analytically ! ! A85 A(6,18,20) 107.4385 calculate D2E/DX2 analytically ! ! A86 A(12,18,16) 89.6389 calculate D2E/DX2 analytically ! ! A87 A(12,18,20) 132.6936 calculate D2E/DX2 analytically ! ! A88 A(12,18,22) 74.6418 calculate D2E/DX2 analytically ! ! A89 A(16,18,20) 106.9879 calculate D2E/DX2 analytically ! ! A90 A(16,18,22) 120.4119 calculate D2E/DX2 analytically ! ! A91 A(20,18,22) 125.9933 calculate D2E/DX2 analytically ! ! A92 A(2,20,4) 54.1218 calculate D2E/DX2 analytically ! ! A93 A(2,20,9) 47.9455 calculate D2E/DX2 analytically ! ! A94 A(2,20,17) 79.2691 calculate D2E/DX2 analytically ! ! A95 A(2,20,18) 91.1328 calculate D2E/DX2 analytically ! ! A96 A(2,20,23) 120.3379 calculate D2E/DX2 analytically ! ! A97 A(3,20,18) 107.4389 calculate D2E/DX2 analytically ! ! A98 A(4,20,9) 49.3954 calculate D2E/DX2 analytically ! ! A99 A(4,20,17) 130.9815 calculate D2E/DX2 analytically ! ! A100 A(4,20,18) 89.8573 calculate D2E/DX2 analytically ! ! A101 A(9,20,17) 89.637 calculate D2E/DX2 analytically ! ! A102 A(9,20,18) 132.6941 calculate D2E/DX2 analytically ! ! A103 A(9,20,23) 74.6434 calculate D2E/DX2 analytically ! ! A104 A(17,20,18) 106.988 calculate D2E/DX2 analytically ! ! A105 A(17,20,23) 120.4121 calculate D2E/DX2 analytically ! ! A106 A(18,20,23) 125.993 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 124.0732 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -119.6584 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,20) 43.6135 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) -124.073 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,14) 116.2684 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,20) -80.4597 calculate D2E/DX2 analytically ! ! D9 D(13,1,2,3) 119.6588 calculate D2E/DX2 analytically ! ! D10 D(13,1,2,8) -116.2682 calculate D2E/DX2 analytically ! ! D11 D(13,1,2,14) 0.0002 calculate D2E/DX2 analytically ! ! D12 D(13,1,2,20) 163.2721 calculate D2E/DX2 analytically ! ! D13 D(18,1,2,3) -43.6137 calculate D2E/DX2 analytically ! ! D14 D(18,1,2,8) 80.4593 calculate D2E/DX2 analytically ! ! D15 D(18,1,2,14) -163.2723 calculate D2E/DX2 analytically ! ! D16 D(18,1,2,20) -0.0004 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) 32.8507 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,12) -169.4213 calculate D2E/DX2 analytically ! ! D19 D(2,1,6,16) -89.8149 calculate D2E/DX2 analytically ! ! D20 D(2,1,6,22) -71.1628 calculate D2E/DX2 analytically ! ! D21 D(7,1,6,5) 156.8057 calculate D2E/DX2 analytically ! ! D22 D(7,1,6,12) -45.4664 calculate D2E/DX2 analytically ! ! D23 D(7,1,6,16) 34.14 calculate D2E/DX2 analytically ! ! D24 D(7,1,6,22) 52.7922 calculate D2E/DX2 analytically ! ! D25 D(13,1,6,5) -87.8525 calculate D2E/DX2 analytically ! ! D26 D(13,1,6,12) 69.8755 calculate D2E/DX2 analytically ! ! D27 D(13,1,6,16) 149.4819 calculate D2E/DX2 analytically ! ! D28 D(13,1,6,22) 168.134 calculate D2E/DX2 analytically ! ! D29 D(2,1,7,15) 51.3325 calculate D2E/DX2 analytically ! ! D30 D(2,1,7,16) 83.5018 calculate D2E/DX2 analytically ! ! D31 D(2,1,7,19) 105.0634 calculate D2E/DX2 analytically ! ! D32 D(6,1,7,15) -74.6203 calculate D2E/DX2 analytically ! ! D33 D(6,1,7,16) -42.451 calculate D2E/DX2 analytically ! ! D34 D(6,1,7,19) -20.8894 calculate D2E/DX2 analytically ! ! D35 D(13,1,7,15) 169.3907 calculate D2E/DX2 analytically ! ! D36 D(13,1,7,16) -158.4401 calculate D2E/DX2 analytically ! ! D37 D(13,1,7,19) -136.8785 calculate D2E/DX2 analytically ! ! D38 D(18,1,7,15) -34.2989 calculate D2E/DX2 analytically ! ! D39 D(18,1,7,16) -2.1296 calculate D2E/DX2 analytically ! ! D40 D(18,1,7,19) 19.432 calculate D2E/DX2 analytically ! ! D41 D(2,1,18,5) 89.0035 calculate D2E/DX2 analytically ! ! D42 D(2,1,18,12) 153.5813 calculate D2E/DX2 analytically ! ! D43 D(2,1,18,16) -107.0775 calculate D2E/DX2 analytically ! ! D44 D(2,1,18,20) 0.0008 calculate D2E/DX2 analytically ! ! D45 D(2,1,18,22) 133.8401 calculate D2E/DX2 analytically ! ! D46 D(7,1,18,5) -160.5498 calculate D2E/DX2 analytically ! ! D47 D(7,1,18,12) -95.9721 calculate D2E/DX2 analytically ! ! D48 D(7,1,18,16) 3.3692 calculate D2E/DX2 analytically ! ! D49 D(7,1,18,20) 110.4475 calculate D2E/DX2 analytically ! ! D50 D(7,1,18,22) -115.7132 calculate D2E/DX2 analytically ! ! D51 D(13,1,18,5) -49.7658 calculate D2E/DX2 analytically ! ! D52 D(13,1,18,12) 14.812 calculate D2E/DX2 analytically ! ! D53 D(13,1,18,16) 114.1533 calculate D2E/DX2 analytically ! ! D54 D(13,1,18,20) -138.7684 calculate D2E/DX2 analytically ! ! D55 D(13,1,18,22) -4.9291 calculate D2E/DX2 analytically ! ! D56 D(1,2,3,4) -32.8509 calculate D2E/DX2 analytically ! ! D57 D(1,2,3,9) 169.4212 calculate D2E/DX2 analytically ! ! D58 D(1,2,3,17) 89.8154 calculate D2E/DX2 analytically ! ! D59 D(1,2,3,23) 71.1613 calculate D2E/DX2 analytically ! ! D60 D(8,2,3,4) -156.8058 calculate D2E/DX2 analytically ! ! D61 D(8,2,3,9) 45.4663 calculate D2E/DX2 analytically ! ! D62 D(8,2,3,17) -34.1395 calculate D2E/DX2 analytically ! ! D63 D(8,2,3,23) -52.7936 calculate D2E/DX2 analytically ! ! D64 D(14,2,3,4) 87.8523 calculate D2E/DX2 analytically ! ! D65 D(14,2,3,9) -69.8756 calculate D2E/DX2 analytically ! ! D66 D(14,2,3,17) -149.4814 calculate D2E/DX2 analytically ! ! D67 D(14,2,3,23) -168.1355 calculate D2E/DX2 analytically ! ! D68 D(1,2,8,15) -51.3336 calculate D2E/DX2 analytically ! ! D69 D(1,2,8,17) -83.503 calculate D2E/DX2 analytically ! ! D70 D(1,2,8,21) -105.0653 calculate D2E/DX2 analytically ! ! D71 D(3,2,8,15) 74.6191 calculate D2E/DX2 analytically ! ! D72 D(3,2,8,17) 42.4497 calculate D2E/DX2 analytically ! ! D73 D(3,2,8,21) 20.8874 calculate D2E/DX2 analytically ! ! D74 D(14,2,8,15) -169.3918 calculate D2E/DX2 analytically ! ! D75 D(14,2,8,17) 158.4388 calculate D2E/DX2 analytically ! ! D76 D(14,2,8,21) 136.8765 calculate D2E/DX2 analytically ! ! D77 D(20,2,8,15) 34.2979 calculate D2E/DX2 analytically ! ! D78 D(20,2,8,17) 2.1285 calculate D2E/DX2 analytically ! ! D79 D(20,2,8,21) -19.4338 calculate D2E/DX2 analytically ! ! D80 D(1,2,20,4) -89.0036 calculate D2E/DX2 analytically ! ! D81 D(1,2,20,9) -153.5816 calculate D2E/DX2 analytically ! ! D82 D(1,2,20,17) 107.0793 calculate D2E/DX2 analytically ! ! D83 D(1,2,20,18) 0.0008 calculate D2E/DX2 analytically ! ! D84 D(1,2,20,23) -133.8385 calculate D2E/DX2 analytically ! ! D85 D(8,2,20,4) 160.5498 calculate D2E/DX2 analytically ! ! D86 D(8,2,20,9) 95.9718 calculate D2E/DX2 analytically ! ! D87 D(8,2,20,17) -3.3673 calculate D2E/DX2 analytically ! ! D88 D(8,2,20,18) -110.4458 calculate D2E/DX2 analytically ! ! D89 D(8,2,20,23) 115.7149 calculate D2E/DX2 analytically ! ! D90 D(14,2,20,4) 49.7646 calculate D2E/DX2 analytically ! ! D91 D(14,2,20,9) -14.8134 calculate D2E/DX2 analytically ! ! D92 D(14,2,20,17) -114.1525 calculate D2E/DX2 analytically ! ! D93 D(14,2,20,18) 138.769 calculate D2E/DX2 analytically ! ! D94 D(14,2,20,23) 4.9297 calculate D2E/DX2 analytically ! ! D95 D(2,3,4,5) 34.3298 calculate D2E/DX2 analytically ! ! D96 D(2,3,4,10) -155.3553 calculate D2E/DX2 analytically ! ! D97 D(9,3,4,5) -168.9843 calculate D2E/DX2 analytically ! ! D98 D(9,3,4,10) 1.3306 calculate D2E/DX2 analytically ! ! D99 D(17,3,4,5) -62.7829 calculate D2E/DX2 analytically ! ! D100 D(17,3,4,10) 107.5321 calculate D2E/DX2 analytically ! ! D101 D(2,3,17,8) 19.3403 calculate D2E/DX2 analytically ! ! D102 D(2,3,17,15) -38.3267 calculate D2E/DX2 analytically ! ! D103 D(2,3,17,21) 93.5355 calculate D2E/DX2 analytically ! ! D104 D(4,3,17,8) 138.0752 calculate D2E/DX2 analytically ! ! D105 D(4,3,17,15) 80.4082 calculate D2E/DX2 analytically ! ! D106 D(4,3,17,21) -147.7297 calculate D2E/DX2 analytically ! ! D107 D(9,3,17,8) -98.0429 calculate D2E/DX2 analytically ! ! D108 D(9,3,17,15) -155.7099 calculate D2E/DX2 analytically ! ! D109 D(9,3,17,21) -23.8477 calculate D2E/DX2 analytically ! ! D110 D(23,3,17,8) 179.6278 calculate D2E/DX2 analytically ! ! D111 D(23,3,17,15) 121.9608 calculate D2E/DX2 analytically ! ! D112 D(23,3,17,21) -106.177 calculate D2E/DX2 analytically ! ! D113 D(3,4,5,6) -0.0001 calculate D2E/DX2 analytically ! ! D114 D(3,4,5,11) 170.3532 calculate D2E/DX2 analytically ! ! D115 D(3,4,5,18) 49.9839 calculate D2E/DX2 analytically ! ! D116 D(3,4,5,22) 69.5023 calculate D2E/DX2 analytically ! ! D117 D(10,4,5,6) -170.3534 calculate D2E/DX2 analytically ! ! D118 D(10,4,5,11) -0.0001 calculate D2E/DX2 analytically ! ! D119 D(10,4,5,18) -120.3694 calculate D2E/DX2 analytically ! ! D120 D(10,4,5,22) -100.851 calculate D2E/DX2 analytically ! ! D121 D(20,4,5,6) -49.9843 calculate D2E/DX2 analytically ! ! D122 D(20,4,5,11) 120.3689 calculate D2E/DX2 analytically ! ! D123 D(20,4,5,18) -0.0004 calculate D2E/DX2 analytically ! ! D124 D(20,4,5,22) 19.5181 calculate D2E/DX2 analytically ! ! D125 D(23,4,5,6) -69.5033 calculate D2E/DX2 analytically ! ! D126 D(23,4,5,11) 100.8499 calculate D2E/DX2 analytically ! ! D127 D(23,4,5,18) -19.5194 calculate D2E/DX2 analytically ! ! D128 D(23,4,5,22) -0.0009 calculate D2E/DX2 analytically ! ! D129 D(5,4,20,2) 91.502 calculate D2E/DX2 analytically ! ! D130 D(5,4,20,9) 153.544 calculate D2E/DX2 analytically ! ! D131 D(5,4,20,17) 112.6356 calculate D2E/DX2 analytically ! ! D132 D(5,4,20,18) 0.0007 calculate D2E/DX2 analytically ! ! D133 D(10,4,20,2) -144.2365 calculate D2E/DX2 analytically ! ! D134 D(10,4,20,9) -82.1945 calculate D2E/DX2 analytically ! ! D135 D(10,4,20,17) -123.1029 calculate D2E/DX2 analytically ! ! D136 D(10,4,20,18) 124.2622 calculate D2E/DX2 analytically ! ! D137 D(20,4,23,3) 59.1771 calculate D2E/DX2 analytically ! ! D138 D(4,5,6,1) -34.3297 calculate D2E/DX2 analytically ! ! D139 D(4,5,6,12) 168.9844 calculate D2E/DX2 analytically ! ! D140 D(4,5,6,16) 62.7819 calculate D2E/DX2 analytically ! ! D141 D(11,5,6,1) 155.3554 calculate D2E/DX2 analytically ! ! D142 D(11,5,6,12) -1.3305 calculate D2E/DX2 analytically ! ! D143 D(11,5,6,16) -107.533 calculate D2E/DX2 analytically ! ! D144 D(4,5,18,1) -91.502 calculate D2E/DX2 analytically ! ! D145 D(4,5,18,12) -153.544 calculate D2E/DX2 analytically ! ! D146 D(4,5,18,16) -112.6336 calculate D2E/DX2 analytically ! ! D147 D(4,5,18,20) 0.0007 calculate D2E/DX2 analytically ! ! D148 D(11,5,18,1) 144.2365 calculate D2E/DX2 analytically ! ! D149 D(11,5,18,12) 82.1945 calculate D2E/DX2 analytically ! ! D150 D(11,5,18,16) 123.1049 calculate D2E/DX2 analytically ! ! D151 D(11,5,18,20) -124.2609 calculate D2E/DX2 analytically ! ! D152 D(1,6,16,7) -19.3407 calculate D2E/DX2 analytically ! ! D153 D(1,6,16,15) 38.3282 calculate D2E/DX2 analytically ! ! D154 D(1,6,16,19) -93.5346 calculate D2E/DX2 analytically ! ! D155 D(5,6,16,7) -138.0753 calculate D2E/DX2 analytically ! ! D156 D(5,6,16,15) -80.4064 calculate D2E/DX2 analytically ! ! D157 D(5,6,16,19) 147.7308 calculate D2E/DX2 analytically ! ! D158 D(12,6,16,7) 98.0423 calculate D2E/DX2 analytically ! ! D159 D(12,6,16,15) 155.7111 calculate D2E/DX2 analytically ! ! D160 D(12,6,16,19) 23.8484 calculate D2E/DX2 analytically ! ! D161 D(22,6,16,7) -179.6301 calculate D2E/DX2 analytically ! ! D162 D(22,6,16,15) -121.9612 calculate D2E/DX2 analytically ! ! D163 D(22,6,16,19) 106.176 calculate D2E/DX2 analytically ! ! D164 D(18,6,22,5) 110.5444 calculate D2E/DX2 analytically ! ! D165 D(1,7,15,8) -53.7543 calculate D2E/DX2 analytically ! ! D166 D(1,7,15,17) -18.5803 calculate D2E/DX2 analytically ! ! D167 D(19,7,15,8) -172.7287 calculate D2E/DX2 analytically ! ! D168 D(19,7,15,17) -137.5547 calculate D2E/DX2 analytically ! ! D169 D(1,7,16,6) 26.7962 calculate D2E/DX2 analytically ! ! D170 D(1,7,16,18) 4.0157 calculate D2E/DX2 analytically ! ! D171 D(2,8,15,7) 53.7547 calculate D2E/DX2 analytically ! ! D172 D(2,8,15,16) 18.5823 calculate D2E/DX2 analytically ! ! D173 D(21,8,15,7) 172.727 calculate D2E/DX2 analytically ! ! D174 D(21,8,15,16) 137.5546 calculate D2E/DX2 analytically ! ! D175 D(2,8,17,3) -26.7957 calculate D2E/DX2 analytically ! ! D176 D(2,8,17,20) -4.0135 calculate D2E/DX2 analytically ! ! D177 D(8,15,16,6) -8.8843 calculate D2E/DX2 analytically ! ! D178 D(8,15,16,18) -62.0181 calculate D2E/DX2 analytically ! ! D179 D(8,15,16,19) 118.1156 calculate D2E/DX2 analytically ! ! D180 D(17,15,16,6) 54.0596 calculate D2E/DX2 analytically ! ! D181 D(17,15,16,18) 0.9258 calculate D2E/DX2 analytically ! ! D182 D(17,15,16,19) -178.9405 calculate D2E/DX2 analytically ! ! D183 D(7,15,17,3) 8.8828 calculate D2E/DX2 analytically ! ! D184 D(7,15,17,20) 62.0176 calculate D2E/DX2 analytically ! ! D185 D(7,15,17,21) -118.116 calculate D2E/DX2 analytically ! ! D186 D(16,15,17,3) -54.0604 calculate D2E/DX2 analytically ! ! D187 D(16,15,17,20) -0.9255 calculate D2E/DX2 analytically ! ! D188 D(16,15,17,21) 178.9409 calculate D2E/DX2 analytically ! ! D189 D(7,16,18,1) -1.5505 calculate D2E/DX2 analytically ! ! D190 D(7,16,18,5) 15.7455 calculate D2E/DX2 analytically ! ! D191 D(7,16,18,12) 45.5607 calculate D2E/DX2 analytically ! ! D192 D(7,16,18,20) -89.439 calculate D2E/DX2 analytically ! ! D193 D(7,16,18,22) 117.4525 calculate D2E/DX2 analytically ! ! D194 D(15,16,18,1) 87.3186 calculate D2E/DX2 analytically ! ! D195 D(15,16,18,5) 104.6146 calculate D2E/DX2 analytically ! ! D196 D(15,16,18,12) 134.4299 calculate D2E/DX2 analytically ! ! D197 D(15,16,18,20) -0.5699 calculate D2E/DX2 analytically ! ! D198 D(15,16,18,22) -153.6784 calculate D2E/DX2 analytically ! ! D199 D(19,16,18,1) -92.8507 calculate D2E/DX2 analytically ! ! D200 D(19,16,18,5) -75.5547 calculate D2E/DX2 analytically ! ! D201 D(19,16,18,12) -45.7395 calculate D2E/DX2 analytically ! ! D202 D(19,16,18,20) 179.2608 calculate D2E/DX2 analytically ! ! D203 D(19,16,18,22) 26.1523 calculate D2E/DX2 analytically ! ! D204 D(8,17,20,2) 1.5496 calculate D2E/DX2 analytically ! ! D205 D(8,17,20,4) -15.748 calculate D2E/DX2 analytically ! ! D206 D(8,17,20,9) -45.562 calculate D2E/DX2 analytically ! ! D207 D(8,17,20,18) 89.4374 calculate D2E/DX2 analytically ! ! D208 D(8,17,20,23) -117.4544 calculate D2E/DX2 analytically ! ! D209 D(15,17,20,2) -87.3187 calculate D2E/DX2 analytically ! ! D210 D(15,17,20,4) -104.6164 calculate D2E/DX2 analytically ! ! D211 D(15,17,20,9) -134.4303 calculate D2E/DX2 analytically ! ! D212 D(15,17,20,18) 0.5691 calculate D2E/DX2 analytically ! ! D213 D(15,17,20,23) 153.6773 calculate D2E/DX2 analytically ! ! D214 D(21,17,20,2) 92.8505 calculate D2E/DX2 analytically ! ! D215 D(21,17,20,4) 75.5529 calculate D2E/DX2 analytically ! ! D216 D(21,17,20,9) 45.7389 calculate D2E/DX2 analytically ! ! D217 D(21,17,20,18) -179.2617 calculate D2E/DX2 analytically ! ! D218 D(21,17,20,23) -26.1535 calculate D2E/DX2 analytically ! ! D219 D(1,18,20,2) -0.0004 calculate D2E/DX2 analytically ! ! D220 D(1,18,20,3) 27.0617 calculate D2E/DX2 analytically ! ! D221 D(1,18,20,4) 54.1097 calculate D2E/DX2 analytically ! ! D222 D(1,18,20,9) 26.709 calculate D2E/DX2 analytically ! ! D223 D(1,18,20,17) -79.1241 calculate D2E/DX2 analytically ! ! D224 D(1,18,20,23) 129.6995 calculate D2E/DX2 analytically ! ! D225 D(5,18,20,2) -54.1105 calculate D2E/DX2 analytically ! ! D226 D(5,18,20,3) -27.0484 calculate D2E/DX2 analytically ! ! D227 D(5,18,20,4) -0.0004 calculate D2E/DX2 analytically ! ! D228 D(5,18,20,9) -27.4011 calculate D2E/DX2 analytically ! ! D229 D(5,18,20,17) -133.2342 calculate D2E/DX2 analytically ! ! D230 D(5,18,20,23) 75.5894 calculate D2E/DX2 analytically ! ! D231 D(6,18,20,2) -27.0631 calculate D2E/DX2 analytically ! ! D232 D(6,18,20,3) -0.0011 calculate D2E/DX2 analytically ! ! D233 D(6,18,20,4) 27.047 calculate D2E/DX2 analytically ! ! D234 D(6,18,20,9) -0.3537 calculate D2E/DX2 analytically ! ! D235 D(6,18,20,17) -106.1868 calculate D2E/DX2 analytically ! ! D236 D(6,18,20,23) 102.6367 calculate D2E/DX2 analytically ! ! D237 D(12,18,20,2) -26.7115 calculate D2E/DX2 analytically ! ! D238 D(12,18,20,3) 0.3506 calculate D2E/DX2 analytically ! ! D239 D(12,18,20,4) 27.3987 calculate D2E/DX2 analytically ! ! D240 D(12,18,20,9) -0.0021 calculate D2E/DX2 analytically ! ! D241 D(12,18,20,17) -105.8351 calculate D2E/DX2 analytically ! ! D242 D(12,18,20,23) 102.9884 calculate D2E/DX2 analytically ! ! D243 D(16,18,20,2) 79.1241 calculate D2E/DX2 analytically ! ! D244 D(16,18,20,3) 106.1862 calculate D2E/DX2 analytically ! ! D245 D(16,18,20,4) 133.2343 calculate D2E/DX2 analytically ! ! D246 D(16,18,20,9) 105.8335 calculate D2E/DX2 analytically ! ! D247 D(16,18,20,17) 0.0005 calculate D2E/DX2 analytically ! ! D248 D(16,18,20,23) -151.176 calculate D2E/DX2 analytically ! ! D249 D(22,18,20,2) -129.6992 calculate D2E/DX2 analytically ! ! D250 D(22,18,20,3) -102.6372 calculate D2E/DX2 analytically ! ! D251 D(22,18,20,4) -75.5891 calculate D2E/DX2 analytically ! ! D252 D(22,18,20,9) -102.9898 calculate D2E/DX2 analytically ! ! D253 D(22,18,20,17) 151.1771 calculate D2E/DX2 analytically ! ! D254 D(22,18,20,23) 0.0006 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001146 -0.002544 -0.000238 2 6 0 0.001057 -0.002413 1.521839 3 6 0 1.366888 0.016717 2.116453 4 6 0 2.415503 -0.625706 1.459411 5 6 0 2.415586 -0.625828 0.062582 6 6 0 1.367047 0.016481 -0.594693 7 1 0 -0.602649 0.863836 -0.385242 8 1 0 -0.602784 0.864032 1.906622 9 1 0 1.415876 0.199621 3.202325 10 1 0 3.295793 -0.978570 2.015692 11 1 0 3.295942 -0.978786 -0.493533 12 1 0 1.416160 0.199195 -1.680591 13 1 0 -0.512268 -0.934259 -0.369773 14 1 0 -0.512399 -0.934067 1.891474 15 8 0 0.165694 3.252159 0.760562 16 6 0 0.854994 2.790745 -0.379189 17 6 0 0.854883 2.790916 1.900449 18 6 0 2.024975 1.980313 0.055743 19 8 0 0.392491 3.124651 -1.458207 20 6 0 2.024910 1.980425 1.465751 21 8 0 0.392272 3.124978 2.979372 22 1 0 2.904325 1.889593 -0.586302 23 1 0 2.904206 1.889816 2.107887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522077 0.000000 3 C 2.519127 1.489774 0.000000 4 C 2.889295 2.494382 1.394276 0.000000 5 C 2.494383 2.889295 2.393954 1.396829 0.000000 6 C 1.489773 2.519125 2.711146 2.393953 1.394276 7 H 1.124015 2.179863 3.294717 3.838062 3.395494 8 H 2.179863 1.124015 2.154433 3.395494 3.838062 9 H 3.506956 2.206029 1.102258 2.172134 3.396877 10 H 3.983880 3.471608 2.172884 1.099487 2.171136 11 H 3.471609 3.983880 3.394746 2.171135 1.099487 12 H 2.206026 3.506953 3.801745 3.396876 2.172134 13 H 1.126164 2.170262 3.258359 3.465973 2.975633 14 H 2.170262 1.126164 2.118094 2.975630 3.465970 15 O 3.346488 3.346473 3.708016 4.537385 4.537396 16 C 2.945355 3.484946 3.766363 4.181839 3.782007 17 C 3.484952 2.945344 2.829308 3.781978 4.181828 18 C 2.833856 3.190123 2.921525 2.985655 2.635260 19 O 3.472487 4.337329 4.835999 5.164325 4.524577 20 C 3.190127 2.833862 2.170842 2.635246 2.985643 21 O 4.337332 3.472467 3.369835 4.524530 5.164301 22 H 3.514555 4.056218 3.629911 3.278814 2.643342 23 H 4.056226 3.514578 2.423204 2.643331 3.278793 6 7 8 9 10 6 C 0.000000 7 H 2.154432 0.000000 8 H 3.294716 2.291864 0.000000 9 H 3.801746 4.169683 2.489031 0.000000 10 H 3.394746 4.935260 4.313465 2.516013 0.000000 11 H 2.172885 4.313467 4.935260 4.310761 2.509225 12 H 1.102257 2.489029 4.169681 4.882916 4.310761 13 H 2.118094 1.800432 2.902416 4.214654 4.493744 14 H 3.258355 2.902418 1.800433 2.592647 3.810477 15 O 3.708042 2.758134 2.758108 4.104040 5.410354 16 C 2.829342 2.416141 3.325999 4.455980 5.089272 17 C 3.766369 3.326021 2.416136 2.953710 4.492254 18 C 2.170847 2.888840 3.402492 3.666448 3.769797 19 O 3.369886 2.693110 4.174091 5.596755 6.110119 20 C 2.921522 3.402501 2.888854 2.560835 3.266991 21 O 4.835998 4.174118 2.693103 3.107280 5.118419 22 H 2.423188 3.659435 4.423376 4.407401 3.892297 23 H 3.629901 4.423388 3.659470 2.503933 2.896459 11 12 13 14 15 11 H 0.000000 12 H 2.516015 0.000000 13 H 3.810481 2.592643 0.000000 14 H 4.493742 4.214649 2.261247 0.000000 15 O 5.410370 4.104081 4.389008 4.388992 0.000000 16 C 4.492290 2.953757 3.968016 4.571640 1.409635 17 C 5.089261 4.455996 4.571645 3.968001 1.409634 18 C 3.267007 2.560839 3.887596 4.278058 2.360357 19 O 5.118479 3.107353 4.298608 5.339697 2.233972 20 C 3.769781 3.666446 4.278061 3.887600 2.360356 21 O 6.110094 5.596768 5.339698 4.298581 2.233972 22 H 2.896475 2.503906 4.437807 5.078033 3.342264 23 H 3.892264 4.407385 5.078041 4.437830 3.342261 16 17 18 19 20 16 C 0.000000 17 C 2.279638 0.000000 18 C 1.488228 2.330050 0.000000 19 O 1.220525 3.406722 2.503309 0.000000 20 C 2.330048 1.488228 1.410007 3.538866 0.000000 21 O 3.406723 1.220525 3.538867 4.437579 2.503309 22 H 2.248272 3.346121 1.092570 2.931705 2.234399 23 H 3.346116 2.248275 2.234397 4.533272 1.092571 21 22 23 21 O 0.000000 22 H 4.533279 0.000000 23 H 2.931710 2.694189 0.000000 Stoichiometry C10H10O3 Framework group C1[X(C10H10O3)] 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 0.966010 -0.761053 1.438868 2 6 0 0.966006 0.761024 1.438877 3 6 0 1.371051 1.355567 0.134315 4 6 0 2.306692 0.698417 -0.663641 5 6 0 2.306698 -0.698412 -0.663649 6 6 0 1.371063 -1.355578 0.134301 7 1 0 -0.044848 -1.145952 1.744529 8 1 0 -0.044855 1.145912 1.744543 9 1 0 1.212431 2.441453 0.031044 10 1 0 2.914987 1.254622 -1.391298 11 1 0 2.914997 -1.254603 -1.391314 12 1 0 1.212451 -2.441463 0.031020 13 1 0 1.692770 -1.130641 2.215702 14 1 0 1.692765 1.130606 2.215713 15 8 0 -2.077477 0.000014 0.273991 16 6 0 -1.425313 -1.139813 -0.238402 17 6 0 -1.425289 1.139826 -0.238402 18 6 0 -0.292223 -0.705010 -1.099724 19 8 0 -1.886190 -2.218777 0.097912 20 6 0 -0.292213 0.704998 -1.099729 21 8 0 -1.886139 2.218801 0.097915 22 1 0 0.066422 -1.347109 -1.907678 23 1 0 0.066434 1.347080 -1.907698 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2200776 0.8807086 0.6753146 Standard basis: VSTO-6G (5D, 7F) There are 62 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 62 basis functions, 372 primitive gaussians, 62 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 470.5483207723 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 62 RedAO= F NBF= 62 NBsUse= 62 1.00D-04 NBFU= 62 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=899243. SCF Done: E(RAM1) = -0.504199336034E-01 A.U. after 2 cycles Convg = 0.2977D-09 -V/T = 0.9989 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 62 NOA= 34 NOB= 34 NVA= 28 NVB= 28 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=811133. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 72 RMS=2.63D-01 Max=4.87D+00 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.14D-02 Max=3.57D-01 LinEq1: Iter= 2 NonCon= 72 RMS=9.46D-03 Max=1.23D-01 LinEq1: Iter= 3 NonCon= 72 RMS=3.03D-03 Max=5.10D-02 LinEq1: Iter= 4 NonCon= 72 RMS=6.10D-04 Max=5.65D-03 LinEq1: Iter= 5 NonCon= 72 RMS=8.58D-05 Max=1.06D-03 LinEq1: Iter= 6 NonCon= 72 RMS=1.37D-05 Max=1.50D-04 LinEq1: Iter= 7 NonCon= 72 RMS=2.10D-06 Max=2.11D-05 LinEq1: Iter= 8 NonCon= 51 RMS=2.78D-07 Max=1.60D-06 LinEq1: Iter= 9 NonCon= 8 RMS=4.76D-08 Max=5.28D-07 LinEq1: Iter= 10 NonCon= 1 RMS=9.39D-09 Max=1.08D-07 LinEq1: Iter= 11 NonCon= 0 RMS=1.37D-09 Max=8.73D-09 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 101.93 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.55555 -1.45666 -1.44460 -1.36914 -1.23241 Alpha occ. eigenvalues -- -1.19012 -1.18108 -0.97165 -0.89236 -0.86944 Alpha occ. eigenvalues -- -0.83228 -0.81032 -0.67968 -0.66424 -0.65439 Alpha occ. eigenvalues -- -0.64678 -0.63205 -0.59052 -0.58329 -0.57028 Alpha occ. eigenvalues -- -0.55533 -0.54828 -0.54279 -0.52984 -0.52323 Alpha occ. eigenvalues -- -0.48015 -0.46964 -0.45537 -0.45532 -0.44545 Alpha occ. eigenvalues -- -0.43247 -0.42545 -0.36672 -0.34271 Alpha virt. eigenvalues -- -0.04048 -0.02013 0.03386 0.05258 0.06310 Alpha virt. eigenvalues -- 0.06700 0.09311 0.10604 0.11565 0.11890 Alpha virt. eigenvalues -- 0.12348 0.12756 0.13251 0.13832 0.14308 Alpha virt. eigenvalues -- 0.14672 0.14742 0.15449 0.15536 0.15771 Alpha virt. eigenvalues -- 0.15897 0.16389 0.17570 0.18173 0.19093 Alpha virt. eigenvalues -- 0.19531 0.22625 0.22977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.151472 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.151472 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080892 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.148957 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.148961 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.080890 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892540 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861897 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859939 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.859938 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861898 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.897105 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.897104 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.264533 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.677292 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.677292 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.205096 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.263206 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 4.205092 0.000000 0.000000 0.000000 21 O 0.000000 0.000000 6.263207 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.829338 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.829338 Mulliken atomic charges: 1 1 C -0.151472 2 C -0.151472 3 C -0.080892 4 C -0.148957 5 C -0.148961 6 C -0.080890 7 H 0.107460 8 H 0.107460 9 H 0.138103 10 H 0.140061 11 H 0.140062 12 H 0.138102 13 H 0.102895 14 H 0.102896 15 O -0.264533 16 C 0.322708 17 C 0.322708 18 C -0.205096 19 O -0.263206 20 C -0.205092 21 O -0.263207 22 H 0.170662 23 H 0.170662 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.058883 2 C 0.058884 3 C 0.057211 4 C -0.008896 5 C -0.008899 6 C 0.057212 15 O -0.264533 16 C 0.322708 17 C 0.322708 18 C -0.034434 19 O -0.263206 20 C -0.034430 21 O -0.263207 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.063055 2 C -0.063055 3 C -0.120159 4 C -0.157028 5 C -0.157040 6 C -0.120146 7 H 0.057084 8 H 0.057084 9 H 0.098442 10 H 0.140640 11 H 0.140640 12 H 0.098440 13 H 0.058124 14 H 0.058124 15 O -0.819550 16 C 1.155008 17 C 1.155000 18 C -0.135646 19 O -0.718115 20 C -0.135628 21 O -0.718112 22 H 0.094465 23 H 0.094463 Sum of APT charges= -0.00002 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.052152 2 C 0.052153 3 C -0.021716 4 C -0.016388 5 C -0.016399 6 C -0.021706 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O -0.819550 16 C 1.155008 17 C 1.155000 18 C -0.041181 19 O -0.718115 20 C -0.041164 21 O -0.718112 22 H 0.000000 23 H 0.000000 Sum of APT charges= -0.00002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.2702 Y= 0.0000 Z= -1.7793 Tot= 5.5624 N-N= 4.705483207723D+02 E-N=-8.432480764918D+02 KE=-4.715024288249D+01 Exact polarizability: 112.783 0.000 122.755 -7.109 0.000 70.256 Approx polarizability: 87.582 0.001 117.892 -8.155 0.000 51.666 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 --- -811.2008 -3.2144 -2.4558 -0.0045 0.0131 0.5663 Low frequencies --- 3.1593 60.7737 123.7329 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -811.2008 60.7737 123.7329 Red. masses -- 7.0410 4.4887 7.1664 Frc consts -- 2.7299 0.0098 0.0646 IR Inten -- 97.4055 0.5525 0.0410 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.10 0.18 0.05 0.04 0.04 0.00 2 6 0.00 0.00 0.00 0.10 0.18 -0.05 -0.04 0.04 0.00 3 6 0.32 0.07 0.16 0.10 0.04 -0.12 -0.15 0.06 -0.03 4 6 -0.05 0.09 0.05 0.04 -0.10 -0.07 -0.08 0.15 -0.02 5 6 -0.05 -0.09 0.05 -0.04 -0.10 0.07 0.08 0.15 0.02 6 6 0.32 -0.07 0.16 -0.10 0.04 0.12 0.15 0.06 0.03 7 1 -0.02 -0.01 -0.08 -0.16 0.33 0.02 0.05 -0.02 -0.06 8 1 -0.02 0.01 -0.08 0.16 0.33 -0.02 -0.05 -0.02 0.06 9 1 0.04 0.02 0.05 0.16 0.04 -0.22 -0.30 0.04 -0.05 10 1 -0.18 -0.05 -0.18 0.07 -0.20 -0.13 -0.15 0.21 -0.04 11 1 -0.18 0.05 -0.18 -0.07 -0.20 0.13 0.15 0.21 0.04 12 1 0.04 -0.02 0.05 -0.16 0.04 0.22 0.30 0.04 0.05 13 1 -0.07 0.03 0.08 -0.19 0.15 0.12 0.02 0.09 0.05 14 1 -0.07 -0.03 0.08 0.19 0.15 -0.12 -0.02 0.09 -0.05 15 8 -0.01 0.00 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 0.01 0.00 -0.04 -0.09 -0.11 -0.07 0.00 17 6 -0.02 0.00 0.01 0.00 -0.04 0.09 0.11 -0.07 0.00 18 6 -0.25 0.12 -0.23 0.01 0.03 -0.03 -0.01 -0.18 0.06 19 8 0.01 0.00 0.00 -0.01 -0.07 -0.19 -0.33 -0.01 -0.11 20 6 -0.25 -0.12 -0.23 -0.01 0.03 0.03 0.01 -0.18 -0.06 21 8 0.01 0.00 0.00 0.01 -0.07 0.19 0.33 -0.01 0.11 22 1 0.28 -0.12 0.21 0.07 0.07 -0.04 0.00 -0.26 0.13 23 1 0.28 0.12 0.21 -0.07 0.07 0.04 0.00 -0.26 -0.13 4 5 6 A A A Frequencies -- 139.1296 167.4658 219.0304 Red. masses -- 8.3685 14.4041 4.4259 Frc consts -- 0.0954 0.2380 0.1251 IR Inten -- 4.1432 0.3680 0.2180 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.00 0.04 -0.10 0.00 -0.01 -0.14 0.04 -0.10 2 6 0.24 0.00 0.04 -0.10 0.00 -0.01 0.14 0.04 0.10 3 6 0.17 0.00 0.02 -0.08 0.00 0.00 0.19 0.11 0.15 4 6 0.10 0.00 -0.06 -0.05 0.00 0.03 0.08 0.09 0.07 5 6 0.10 0.00 -0.06 -0.05 0.00 0.03 -0.08 0.09 -0.07 6 6 0.17 0.00 0.02 -0.08 0.00 0.00 -0.19 0.11 -0.15 7 1 0.24 0.01 0.05 -0.10 0.00 0.01 -0.22 0.20 -0.16 8 1 0.24 -0.01 0.05 -0.10 0.00 0.01 0.22 0.20 0.16 9 1 0.18 0.00 0.04 -0.08 0.00 -0.01 0.17 0.10 0.16 10 1 0.05 0.00 -0.10 -0.03 0.00 0.05 0.13 0.09 0.10 11 1 0.05 0.00 -0.10 -0.03 0.00 0.05 -0.13 0.09 -0.10 12 1 0.18 0.00 0.04 -0.08 0.00 -0.01 -0.17 0.10 -0.16 13 1 0.26 -0.01 0.02 -0.10 0.00 0.00 -0.24 -0.18 -0.11 14 1 0.26 0.01 0.02 -0.10 0.00 0.00 0.24 -0.18 0.11 15 8 -0.14 0.00 0.00 0.52 0.00 0.59 0.00 -0.04 0.00 16 6 -0.11 0.00 0.03 0.11 0.00 0.06 -0.04 -0.07 0.03 17 6 -0.11 0.00 0.03 0.11 0.00 0.06 0.04 -0.07 -0.03 18 6 0.03 0.00 0.20 -0.01 0.00 -0.09 -0.01 -0.10 0.00 19 8 -0.29 0.01 -0.19 -0.14 0.00 -0.29 -0.04 -0.05 0.08 20 6 0.03 0.00 0.20 -0.01 0.00 -0.09 0.01 -0.10 0.00 21 8 -0.29 -0.01 -0.19 -0.14 0.00 -0.29 0.04 -0.05 -0.08 22 1 0.04 0.01 0.20 -0.05 0.00 -0.10 -0.15 -0.09 -0.07 23 1 0.04 -0.01 0.20 -0.05 0.00 -0.10 0.15 -0.09 0.07 7 8 9 A A A Frequencies -- 234.6473 257.8198 359.4183 Red. masses -- 3.8315 1.9115 3.0044 Frc consts -- 0.1243 0.0749 0.2287 IR Inten -- 3.3491 0.1332 2.8145 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 -0.16 0.13 0.04 0.04 0.14 0.00 0.05 2 6 -0.13 0.00 -0.16 -0.13 0.04 -0.04 0.14 0.00 0.05 3 6 0.07 0.00 -0.10 0.09 0.03 0.03 -0.10 -0.03 -0.04 4 6 0.22 0.00 0.08 0.07 -0.02 0.05 0.08 0.00 0.12 5 6 0.22 0.00 0.08 -0.07 -0.02 -0.05 0.08 0.00 0.12 6 6 0.07 0.00 -0.10 -0.09 0.03 -0.03 -0.10 0.03 -0.04 7 1 -0.15 -0.01 -0.27 0.27 -0.11 0.28 0.20 0.00 0.24 8 1 -0.15 0.01 -0.27 -0.27 -0.11 -0.28 0.20 0.00 0.24 9 1 0.09 0.00 -0.13 0.15 0.03 0.02 -0.23 -0.06 -0.12 10 1 0.39 0.00 0.22 0.16 -0.03 0.12 0.20 0.01 0.24 11 1 0.39 0.00 0.22 -0.16 -0.03 -0.12 0.20 -0.01 0.24 12 1 0.09 0.00 -0.13 -0.15 0.03 -0.02 -0.23 0.06 -0.12 13 1 -0.23 0.01 -0.05 0.41 0.20 -0.14 0.33 -0.01 -0.12 14 1 -0.23 -0.01 -0.05 -0.41 0.20 0.14 0.33 0.01 -0.12 15 8 -0.02 0.00 0.06 0.00 -0.01 0.00 0.02 0.00 0.01 16 6 -0.04 0.00 0.04 0.00 -0.01 0.01 -0.04 0.00 -0.06 17 6 -0.04 0.00 0.04 0.00 -0.01 -0.01 -0.04 0.00 -0.06 18 6 -0.04 0.00 0.02 0.01 -0.01 0.01 -0.09 0.00 -0.14 19 8 -0.06 0.02 0.07 -0.03 -0.01 -0.03 -0.03 0.02 0.03 20 6 -0.04 0.00 0.02 -0.01 -0.01 -0.01 -0.09 0.00 -0.14 21 8 -0.06 -0.02 0.07 0.03 -0.01 0.03 -0.03 -0.02 0.03 22 1 -0.04 0.00 0.02 -0.04 -0.01 -0.01 -0.08 -0.01 -0.12 23 1 -0.04 0.00 0.02 0.04 -0.01 0.01 -0.08 0.01 -0.12 10 11 12 A A A Frequencies -- 390.5966 446.7714 500.7664 Red. masses -- 11.0271 7.0522 2.1229 Frc consts -- 0.9912 0.8294 0.3137 IR Inten -- 19.5936 0.0291 0.0485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 -0.05 -0.07 0.00 -0.02 0.00 0.02 2 6 -0.03 0.00 0.02 0.05 -0.07 0.00 0.02 0.00 -0.02 3 6 0.04 0.01 0.05 0.10 0.01 0.05 -0.08 -0.03 -0.07 4 6 -0.06 0.00 -0.06 -0.04 0.00 -0.06 0.13 0.02 0.13 5 6 -0.06 0.00 -0.06 0.04 0.00 0.06 -0.13 0.02 -0.13 6 6 0.04 -0.01 0.05 -0.10 0.01 -0.05 0.08 -0.03 0.07 7 1 -0.06 0.01 -0.05 -0.05 -0.03 0.05 -0.08 0.04 -0.11 8 1 -0.06 -0.01 -0.05 0.05 -0.03 -0.05 0.08 0.04 0.11 9 1 0.12 0.03 0.10 0.02 -0.01 0.05 -0.10 -0.03 -0.08 10 1 -0.15 0.00 -0.13 -0.14 -0.04 -0.18 0.42 0.06 0.40 11 1 -0.15 0.00 -0.13 0.14 -0.04 0.18 -0.42 0.06 -0.40 12 1 0.12 -0.03 0.10 -0.02 -0.01 -0.05 0.10 -0.03 0.08 13 1 -0.10 -0.01 0.08 -0.04 -0.14 -0.04 -0.17 -0.01 0.16 14 1 -0.10 0.01 0.08 0.04 -0.14 0.04 0.17 -0.01 -0.16 15 8 0.24 0.00 -0.16 0.00 0.06 0.00 0.00 0.02 0.00 16 6 0.13 -0.01 -0.12 0.14 0.07 0.26 0.01 0.02 0.04 17 6 0.13 0.01 -0.12 -0.14 0.07 -0.26 -0.01 0.02 -0.04 18 6 0.16 -0.02 -0.10 0.21 -0.02 0.29 0.00 -0.01 0.04 19 8 -0.31 0.28 0.25 0.02 -0.01 -0.15 0.02 -0.01 -0.03 20 6 0.16 0.02 -0.10 -0.21 -0.02 -0.29 0.00 -0.01 -0.04 21 8 -0.31 -0.28 0.25 -0.02 -0.01 0.15 -0.02 -0.01 0.03 22 1 0.20 0.02 -0.12 0.10 -0.17 0.34 0.02 -0.07 0.09 23 1 0.20 -0.02 -0.12 -0.10 -0.17 -0.34 -0.02 -0.07 -0.09 13 14 15 A A A Frequencies -- 554.8644 581.8796 601.4724 Red. masses -- 6.2332 5.5741 5.5626 Frc consts -- 1.1307 1.1120 1.1857 IR Inten -- 17.4387 0.4729 1.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.05 0.05 0.21 -0.21 0.05 -0.03 -0.18 2 6 -0.02 0.05 0.05 -0.05 0.21 0.21 0.05 0.03 -0.18 3 6 -0.01 0.00 0.03 -0.10 -0.07 0.12 -0.03 0.31 -0.04 4 6 -0.05 -0.02 0.00 -0.12 -0.18 0.16 -0.14 0.02 0.16 5 6 0.05 -0.02 0.00 0.12 -0.18 -0.16 -0.14 -0.02 0.16 6 6 0.01 0.00 -0.03 0.10 -0.07 -0.12 -0.03 -0.31 -0.04 7 1 0.03 0.02 -0.04 0.02 0.19 -0.32 0.12 0.02 0.08 8 1 -0.03 0.02 0.04 -0.02 0.19 0.32 0.12 -0.02 0.08 9 1 -0.01 -0.01 -0.02 0.01 -0.07 -0.10 -0.03 0.30 -0.06 10 1 -0.15 0.00 -0.08 -0.19 -0.03 0.21 0.03 -0.19 0.13 11 1 0.15 0.00 0.08 0.19 -0.03 -0.21 0.03 0.19 0.13 12 1 0.01 -0.01 0.02 -0.01 -0.07 0.10 -0.03 -0.30 -0.06 13 1 0.05 0.05 -0.07 -0.01 0.14 -0.19 0.22 0.13 -0.24 14 1 -0.05 0.05 0.07 0.01 0.14 0.19 0.22 -0.13 -0.24 15 8 0.00 0.20 0.00 0.00 -0.02 0.00 -0.02 0.00 -0.07 16 6 -0.23 0.13 0.06 0.07 -0.01 0.03 0.09 0.00 0.09 17 6 0.23 0.13 -0.06 -0.07 -0.01 -0.03 0.09 0.00 0.09 18 6 -0.19 -0.14 0.01 0.06 0.01 0.02 0.04 0.01 0.04 19 8 0.18 -0.10 -0.10 -0.02 0.02 0.00 -0.02 0.01 -0.02 20 6 0.19 -0.14 -0.01 -0.06 0.01 -0.02 0.04 -0.01 0.04 21 8 -0.18 -0.10 0.10 0.02 0.02 0.00 -0.02 -0.01 -0.02 22 1 -0.35 -0.34 0.10 0.04 0.03 0.00 0.03 0.00 0.04 23 1 0.35 -0.34 -0.10 -0.04 0.03 0.00 0.03 0.00 0.04 16 17 18 A A A Frequencies -- 674.2337 698.0862 734.6886 Red. masses -- 6.7852 12.1730 6.0724 Frc consts -- 1.8173 3.4951 1.9312 IR Inten -- 9.2693 0.8701 4.8449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.04 0.00 0.00 -0.01 -0.01 0.00 0.01 2 6 -0.06 -0.01 0.04 0.00 0.00 -0.01 0.01 0.00 -0.01 3 6 -0.02 -0.13 -0.02 -0.01 0.02 0.00 -0.04 0.00 -0.02 4 6 0.05 0.01 -0.03 -0.01 0.00 0.00 -0.01 0.00 -0.01 5 6 0.05 -0.01 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 6 6 -0.02 0.13 -0.02 -0.01 -0.02 0.00 0.04 0.00 0.02 7 1 0.02 -0.09 0.14 0.00 0.00 0.00 -0.01 0.01 0.01 8 1 0.02 0.09 0.14 0.00 0.00 0.00 0.01 0.01 -0.01 9 1 -0.23 -0.17 -0.13 -0.01 0.02 0.01 0.12 0.04 0.10 10 1 -0.07 0.06 -0.07 -0.02 -0.01 -0.01 -0.03 0.00 -0.03 11 1 -0.07 -0.06 -0.07 -0.02 0.01 -0.01 0.03 0.00 0.03 12 1 -0.23 0.17 -0.13 -0.01 -0.02 0.01 -0.12 0.04 -0.10 13 1 0.05 0.02 -0.04 0.01 0.00 -0.01 -0.04 0.00 0.04 14 1 0.05 -0.02 -0.04 0.01 0.00 -0.01 0.04 0.00 -0.04 15 8 -0.13 0.00 -0.16 -0.31 0.00 0.27 0.00 -0.03 0.00 16 6 0.27 0.03 0.33 -0.05 0.39 -0.04 0.09 -0.06 0.30 17 6 0.27 -0.03 0.33 -0.05 -0.39 -0.04 -0.09 -0.06 -0.30 18 6 -0.05 0.03 -0.09 0.11 0.03 -0.05 -0.23 0.20 -0.07 19 8 -0.05 0.05 -0.08 0.13 0.37 -0.07 -0.09 -0.11 -0.02 20 6 -0.05 -0.03 -0.09 0.11 -0.03 -0.05 0.23 0.20 0.07 21 8 -0.05 -0.05 -0.08 0.13 -0.37 -0.07 0.09 -0.11 0.02 22 1 -0.29 -0.08 -0.12 -0.01 -0.25 0.13 -0.42 0.22 -0.16 23 1 -0.29 0.08 -0.12 -0.01 0.25 0.13 0.42 0.22 0.16 19 20 21 A A A Frequencies -- 771.5544 802.1659 819.7390 Red. masses -- 5.8259 1.1450 1.2141 Frc consts -- 2.0434 0.4341 0.4807 IR Inten -- 7.5465 72.1500 0.4105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.01 0.01 0.02 0.08 0.00 0.02 2 6 0.02 0.01 0.00 -0.01 -0.01 0.02 0.08 0.00 0.02 3 6 0.02 -0.03 0.00 0.01 0.01 0.01 -0.01 0.03 0.00 4 6 0.04 0.03 -0.02 -0.04 -0.01 -0.05 -0.01 -0.01 0.01 5 6 -0.04 0.03 0.02 -0.04 0.01 -0.05 -0.01 0.01 0.01 6 6 -0.02 -0.03 0.00 0.01 -0.01 0.01 -0.01 -0.03 0.00 7 1 0.01 0.03 0.10 0.03 -0.04 0.08 -0.15 0.27 -0.31 8 1 -0.01 0.03 -0.10 0.03 0.04 0.08 -0.15 -0.27 -0.31 9 1 -0.19 -0.06 -0.10 0.40 0.09 0.26 -0.02 0.03 -0.01 10 1 -0.01 0.01 -0.07 0.33 0.06 0.32 0.05 -0.02 0.05 11 1 0.01 0.01 0.07 0.33 -0.06 0.32 0.05 0.02 0.05 12 1 0.19 -0.06 0.10 0.40 -0.09 0.26 -0.02 -0.03 -0.01 13 1 0.05 0.02 -0.06 0.06 0.04 -0.03 -0.32 -0.26 0.24 14 1 -0.05 0.02 0.06 0.06 -0.04 -0.03 -0.32 0.26 0.24 15 8 0.00 0.02 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 16 6 0.25 0.05 0.08 0.01 0.00 0.01 0.01 0.00 0.01 17 6 -0.25 0.05 -0.08 0.01 0.00 0.01 0.01 0.00 0.01 18 6 -0.02 -0.24 -0.23 -0.02 -0.01 -0.03 -0.01 -0.01 -0.02 19 8 0.03 0.13 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 -0.24 0.23 -0.02 0.01 -0.03 -0.01 0.01 -0.02 21 8 -0.03 0.13 0.08 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.24 -0.22 -0.34 -0.14 0.00 -0.09 -0.22 0.04 -0.16 23 1 0.24 -0.22 0.34 -0.14 0.00 -0.09 -0.22 -0.04 -0.16 22 23 24 A A A Frequencies -- 877.4439 891.9919 971.0933 Red. masses -- 1.5079 1.1532 1.4872 Frc consts -- 0.6840 0.5406 0.8263 IR Inten -- 1.2863 13.6402 1.0301 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.06 -0.02 -0.01 0.00 0.02 -0.02 0.07 2 6 0.03 0.02 0.06 -0.02 0.01 0.00 -0.02 -0.02 -0.07 3 6 0.03 -0.08 0.01 0.01 0.02 0.01 0.01 0.05 0.01 4 6 0.08 0.04 -0.02 0.05 -0.01 0.04 0.00 -0.03 0.09 5 6 -0.08 0.04 0.02 0.05 0.01 0.04 0.00 -0.03 -0.09 6 6 -0.03 -0.08 -0.01 0.01 -0.02 0.01 -0.01 0.05 -0.01 7 1 0.03 0.03 0.11 0.04 -0.08 0.07 -0.02 -0.02 -0.05 8 1 -0.03 0.03 -0.11 0.04 0.08 0.07 0.02 -0.02 0.05 9 1 -0.51 -0.18 -0.28 0.24 0.06 0.09 -0.18 0.01 -0.15 10 1 -0.05 0.01 -0.15 -0.29 -0.06 -0.28 -0.25 -0.03 -0.13 11 1 0.05 0.01 0.15 -0.29 0.06 -0.28 0.25 -0.03 0.13 12 1 0.51 -0.18 0.28 0.24 -0.06 0.09 0.18 0.01 0.15 13 1 0.14 0.03 -0.19 0.06 0.09 -0.02 -0.11 0.00 0.18 14 1 -0.14 0.03 0.19 0.06 -0.09 -0.02 0.11 0.00 -0.18 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 17 6 0.02 0.00 0.00 -0.02 0.00 -0.01 0.02 0.00 0.00 18 6 0.00 0.04 0.02 0.00 -0.02 -0.01 0.06 -0.01 0.02 19 8 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.04 -0.02 0.00 0.02 -0.01 -0.06 -0.01 -0.02 21 8 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.02 0.07 -0.02 -0.38 0.09 -0.28 -0.41 0.16 -0.32 23 1 0.02 0.07 0.02 -0.38 -0.09 -0.28 0.41 0.16 0.32 25 26 27 A A A Frequencies -- 976.7598 984.8669 996.8004 Red. masses -- 1.3223 1.4598 2.0542 Frc consts -- 0.7433 0.8342 1.2025 IR Inten -- 0.0574 2.7138 0.1069 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.03 -0.01 0.00 0.00 0.06 0.05 -0.03 2 6 -0.03 0.03 0.03 0.01 0.00 0.00 -0.06 0.05 0.03 3 6 0.07 0.04 0.03 0.01 0.01 0.01 -0.02 -0.14 -0.01 4 6 -0.02 0.00 -0.05 -0.10 -0.01 -0.09 0.07 0.07 -0.07 5 6 -0.02 0.00 -0.05 0.10 -0.01 0.09 -0.07 0.07 0.07 6 6 0.07 -0.04 0.03 -0.01 0.01 -0.01 0.02 -0.14 0.01 7 1 0.04 -0.17 0.05 0.00 0.00 0.04 -0.02 0.11 -0.18 8 1 0.04 0.17 0.05 0.00 0.00 -0.04 0.02 0.11 0.18 9 1 -0.37 -0.05 -0.28 -0.15 -0.03 -0.07 0.34 -0.05 0.28 10 1 0.20 0.00 0.14 0.41 0.04 0.39 -0.02 0.11 -0.11 11 1 0.20 0.00 0.14 -0.41 0.04 -0.39 0.02 0.11 0.11 12 1 -0.37 0.05 -0.28 0.15 -0.03 0.07 -0.34 -0.05 -0.28 13 1 0.03 0.15 0.06 0.03 0.01 -0.04 -0.08 0.14 0.13 14 1 0.03 -0.15 0.06 -0.03 0.01 0.04 0.08 0.14 -0.13 15 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 0.00 -0.01 17 6 -0.01 0.00 -0.02 0.02 0.00 0.00 0.01 0.00 0.01 18 6 0.01 0.00 0.03 0.04 0.00 0.01 0.05 -0.01 0.04 19 8 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.01 0.00 0.03 -0.04 0.00 -0.01 -0.05 -0.01 -0.04 21 8 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 1 -0.26 0.17 -0.23 -0.24 0.13 -0.22 -0.29 0.11 -0.22 23 1 -0.26 -0.17 -0.23 0.24 0.13 0.22 0.29 0.11 0.22 28 29 30 A A A Frequencies -- 1059.1612 1063.8366 1068.9658 Red. masses -- 1.6383 2.0741 2.1182 Frc consts -- 1.0829 1.3830 1.4261 IR Inten -- 0.0556 1.9186 19.0560 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 -0.02 0.03 0.14 -0.12 -0.03 0.00 0.02 2 6 -0.13 0.00 0.02 0.03 -0.14 -0.12 0.03 0.00 -0.02 3 6 0.06 0.03 0.03 0.01 -0.06 0.07 -0.01 -0.02 0.00 4 6 0.02 0.00 -0.05 -0.01 0.02 0.02 0.00 0.00 0.02 5 6 -0.02 0.00 0.05 -0.01 -0.02 0.02 0.00 0.00 -0.02 6 6 -0.06 0.03 -0.03 0.01 0.06 0.07 0.01 -0.02 0.00 7 1 0.01 -0.11 -0.45 0.01 0.18 -0.08 -0.01 0.07 0.13 8 1 -0.01 -0.11 0.45 0.01 -0.18 -0.08 0.01 0.07 -0.13 9 1 -0.17 -0.03 -0.17 -0.30 -0.08 0.41 0.06 0.00 0.06 10 1 0.13 -0.15 -0.07 -0.06 0.16 0.09 -0.08 0.08 0.02 11 1 -0.13 -0.15 0.07 -0.06 -0.16 0.09 0.08 0.08 -0.02 12 1 0.17 -0.03 0.17 -0.30 0.08 0.41 -0.06 0.00 -0.06 13 1 -0.21 -0.05 0.24 0.04 0.18 -0.08 0.03 0.03 -0.02 14 1 0.21 -0.05 -0.24 0.04 -0.18 -0.08 -0.03 0.03 0.02 15 8 0.00 0.03 0.00 0.01 0.00 -0.01 0.00 0.18 0.00 16 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.03 -0.03 0.05 17 6 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.03 -0.03 -0.05 18 6 0.00 0.00 -0.04 -0.01 0.01 0.03 0.08 -0.03 -0.08 19 8 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 -0.07 0.00 20 6 0.00 0.00 0.04 -0.01 -0.01 0.03 -0.08 -0.03 0.08 21 8 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 22 1 0.22 0.03 0.04 -0.12 0.17 -0.15 0.46 0.38 -0.23 23 1 -0.22 0.03 -0.04 -0.12 -0.17 -0.15 -0.46 0.38 0.23 31 32 33 A A A Frequencies -- 1095.9439 1099.5290 1101.7961 Red. masses -- 1.1775 5.0660 1.6993 Frc consts -- 0.8333 3.6085 1.2154 IR Inten -- 3.1666 2.8998 9.3381 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.01 -0.10 2 6 0.00 0.02 0.01 0.00 0.02 0.01 0.02 -0.01 0.10 3 6 -0.01 -0.01 -0.02 -0.01 -0.02 -0.02 -0.06 0.08 -0.08 4 6 0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.00 -0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.00 0.01 6 6 -0.01 0.01 -0.02 -0.01 0.02 -0.02 0.06 0.08 0.08 7 1 -0.02 0.03 0.03 -0.01 0.00 0.00 0.07 -0.26 -0.12 8 1 -0.02 -0.03 0.03 -0.01 0.00 0.00 -0.07 -0.26 0.12 9 1 0.13 0.01 -0.04 0.15 0.00 -0.08 0.15 0.11 -0.02 10 1 -0.01 0.00 -0.01 -0.01 -0.03 -0.02 0.15 -0.36 -0.20 11 1 -0.01 0.00 -0.01 -0.01 0.03 -0.02 -0.15 -0.36 0.20 12 1 0.13 -0.01 -0.04 0.15 0.00 -0.08 -0.15 0.11 0.02 13 1 0.01 -0.11 -0.05 0.00 -0.10 -0.04 0.12 -0.17 -0.27 14 1 0.01 0.11 -0.05 0.00 0.10 -0.04 -0.12 -0.17 0.27 15 8 -0.02 0.00 0.01 0.23 0.00 -0.17 0.00 0.03 0.00 16 6 0.03 0.00 0.00 0.01 0.07 -0.04 0.00 -0.01 0.00 17 6 0.03 0.00 0.00 0.01 -0.07 -0.04 0.00 -0.01 0.00 18 6 -0.05 0.03 0.03 -0.23 0.01 0.19 0.04 -0.02 0.01 19 8 0.01 0.03 -0.01 0.06 0.13 -0.04 0.00 -0.01 0.00 20 6 -0.05 -0.03 0.03 -0.23 -0.01 0.19 -0.04 -0.02 -0.01 21 8 0.01 -0.03 -0.01 0.06 -0.13 -0.04 0.00 -0.01 0.00 22 1 0.32 0.56 -0.22 -0.36 -0.23 0.33 -0.11 0.09 -0.14 23 1 0.32 -0.56 -0.22 -0.36 0.23 0.33 0.11 0.09 0.14 34 35 36 A A A Frequencies -- 1160.6200 1167.5121 1182.3840 Red. masses -- 1.1603 1.1565 1.2253 Frc consts -- 0.9209 0.9288 1.0093 IR Inten -- 1.3660 3.2361 0.6777 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.02 -0.08 0.00 -0.02 0.01 -0.02 -0.05 2 6 0.05 0.00 -0.02 0.08 0.00 0.02 0.01 0.02 -0.05 3 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 0.02 -0.04 0.04 4 6 -0.03 -0.03 0.03 0.00 -0.01 0.00 -0.04 -0.02 0.03 5 6 -0.03 0.03 0.03 0.00 -0.01 0.00 -0.04 0.02 0.03 6 6 -0.03 0.03 -0.01 -0.01 0.00 -0.01 0.02 0.04 0.04 7 1 0.09 -0.35 -0.30 0.07 -0.41 -0.08 -0.02 0.08 -0.01 8 1 0.09 0.35 -0.30 -0.07 -0.41 0.08 -0.02 -0.08 -0.01 9 1 0.12 -0.02 -0.08 -0.06 0.00 0.12 0.20 -0.05 -0.38 10 1 -0.03 -0.01 0.04 0.01 -0.03 -0.01 -0.21 0.41 0.22 11 1 -0.03 0.01 0.04 -0.01 -0.03 0.01 -0.21 -0.41 0.22 12 1 0.12 0.02 -0.08 0.06 0.00 -0.12 0.20 0.05 -0.38 13 1 -0.09 0.38 0.29 -0.02 0.51 0.17 0.05 -0.10 -0.12 14 1 -0.09 -0.38 0.29 0.02 0.51 -0.17 0.05 0.10 -0.12 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 16 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.01 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 1 0.09 0.03 0.01 0.02 0.00 0.01 -0.08 -0.03 -0.02 23 1 0.09 -0.03 0.01 -0.02 0.00 -0.01 -0.08 0.03 -0.02 37 38 39 A A A Frequencies -- 1198.7332 1203.0885 1208.2602 Red. masses -- 1.4870 1.5003 2.0102 Frc consts -- 1.2590 1.2795 1.7291 IR Inten -- 93.4072 0.8568 161.1309 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.00 -0.04 0.03 -0.01 -0.01 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.04 0.03 0.01 -0.01 0.01 3 6 -0.01 0.01 0.02 -0.03 0.09 -0.02 0.02 -0.01 -0.01 4 6 0.00 -0.02 0.01 0.07 0.05 -0.04 0.00 0.01 -0.01 5 6 0.00 -0.02 -0.01 0.07 -0.05 -0.04 0.00 0.01 0.01 6 6 0.01 0.01 -0.02 -0.03 -0.09 -0.02 -0.02 -0.01 0.01 7 1 -0.03 0.18 0.06 0.01 -0.06 0.04 0.04 -0.19 -0.07 8 1 0.03 0.18 -0.06 0.01 0.06 0.04 -0.04 -0.19 0.07 9 1 -0.31 0.01 0.47 -0.11 0.10 0.21 0.25 -0.01 -0.42 10 1 0.11 -0.27 -0.09 -0.21 0.55 0.10 -0.10 0.26 0.09 11 1 -0.11 -0.27 0.09 -0.21 -0.55 0.10 0.10 0.26 -0.09 12 1 0.31 0.01 -0.47 -0.11 -0.10 0.21 -0.25 -0.01 0.42 13 1 -0.01 0.04 0.04 -0.07 0.10 0.15 -0.01 0.02 0.01 14 1 0.01 0.04 -0.04 -0.07 -0.10 0.15 0.01 0.02 -0.01 15 8 0.00 0.12 0.00 0.00 0.00 -0.01 0.00 0.18 0.00 16 6 0.05 -0.07 -0.05 0.00 0.00 0.00 0.08 -0.10 -0.07 17 6 -0.05 -0.07 0.05 0.00 0.00 0.00 -0.08 -0.10 0.07 18 6 -0.01 0.02 0.02 -0.02 -0.01 0.00 -0.01 0.03 0.02 19 8 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 20 6 0.01 0.02 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 21 8 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 22 1 -0.11 -0.12 0.08 0.07 0.01 0.03 -0.21 -0.21 0.11 23 1 0.11 -0.12 -0.08 0.07 -0.01 0.03 0.21 -0.21 -0.11 40 41 42 A A A Frequencies -- 1242.7828 1303.9156 1335.9132 Red. masses -- 1.1071 2.6335 1.3206 Frc consts -- 1.0074 2.6380 1.3886 IR Inten -- 3.2026 0.0486 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.00 0.00 0.00 0.00 0.01 0.05 0.01 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 3 6 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.04 0.02 -0.07 4 6 0.02 -0.01 -0.02 0.00 0.01 0.00 0.03 -0.06 -0.02 5 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.03 -0.06 0.02 6 6 -0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 0.02 0.07 7 1 -0.06 0.40 0.28 -0.01 0.05 0.02 0.05 -0.23 -0.16 8 1 -0.06 -0.40 0.28 0.01 0.05 -0.02 -0.05 -0.23 0.16 9 1 0.12 0.01 -0.23 0.03 0.00 0.00 -0.20 0.02 0.31 10 1 0.03 -0.04 -0.04 0.03 -0.07 -0.02 -0.18 0.39 0.14 11 1 0.03 0.04 -0.04 -0.03 -0.07 0.02 0.18 0.39 -0.14 12 1 0.12 -0.01 -0.23 -0.03 0.00 0.00 0.20 0.02 -0.31 13 1 -0.07 0.36 0.22 0.02 0.03 0.00 0.02 -0.22 -0.12 14 1 -0.07 -0.36 0.22 -0.02 0.03 0.00 -0.02 -0.22 0.12 15 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 0.03 0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.07 0.03 -0.05 0.00 0.00 0.00 18 6 -0.01 -0.01 0.00 0.17 0.09 -0.16 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 -0.02 -0.05 0.02 0.00 0.00 0.00 20 6 -0.01 0.01 0.00 -0.17 0.09 0.16 -0.01 0.00 0.01 21 8 0.00 0.00 0.00 0.02 -0.05 -0.02 0.00 0.00 0.00 22 1 0.05 0.00 0.02 -0.21 -0.57 0.21 -0.02 -0.03 0.00 23 1 0.05 0.00 0.02 0.21 -0.57 -0.21 0.02 -0.03 0.00 43 44 45 A A A Frequencies -- 1391.4930 1401.5462 1409.4385 Red. masses -- 8.1539 1.1166 3.4991 Frc consts -- 9.3021 1.2923 4.0954 IR Inten -- 220.3676 5.3808 1.5412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.01 0.06 -0.03 -0.03 0.29 0.12 2 6 0.00 0.02 0.01 -0.01 0.06 0.03 -0.03 -0.29 0.12 3 6 -0.01 0.00 0.01 0.00 -0.02 0.02 -0.01 0.09 -0.04 4 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.02 0.03 -0.01 5 6 0.01 0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 6 6 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.01 -0.09 -0.04 7 1 -0.06 0.04 -0.13 0.23 -0.24 0.39 0.05 -0.27 -0.27 8 1 -0.06 -0.04 -0.13 -0.23 -0.24 -0.39 0.05 0.27 -0.27 9 1 -0.01 0.01 0.02 0.00 -0.02 0.01 0.14 0.07 -0.35 10 1 0.00 0.00 -0.02 0.03 -0.06 -0.02 -0.04 0.11 -0.01 11 1 0.00 0.00 -0.02 -0.03 -0.06 0.02 -0.04 -0.11 -0.01 12 1 -0.01 -0.01 0.02 0.00 -0.02 -0.01 0.14 -0.07 -0.35 13 1 0.10 0.08 -0.05 -0.35 -0.25 0.19 0.08 -0.18 -0.19 14 1 0.10 -0.08 -0.05 0.35 -0.25 -0.19 0.08 0.18 -0.19 15 8 -0.26 0.00 0.20 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.33 -0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.33 0.22 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.11 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.11 0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 21 8 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.23 -0.25 0.20 0.00 -0.01 0.00 0.01 -0.01 0.02 23 1 -0.23 0.25 0.20 0.00 -0.01 0.00 0.01 0.01 0.02 46 47 48 A A A Frequencies -- 1415.1960 1442.3739 1470.9823 Red. masses -- 1.1214 2.2876 6.0567 Frc consts -- 1.3233 2.8040 7.7215 IR Inten -- 3.2310 2.8748 95.8166 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.05 -0.05 0.10 0.17 0.00 -0.01 0.06 2 6 0.01 -0.04 -0.05 0.05 0.10 -0.17 0.00 0.01 0.06 3 6 0.00 -0.01 0.00 -0.02 -0.07 0.08 0.02 -0.06 -0.18 4 6 -0.01 -0.01 0.01 -0.03 0.05 0.02 -0.07 0.15 0.06 5 6 -0.01 0.01 0.01 0.03 0.05 -0.02 -0.07 -0.15 0.06 6 6 0.00 0.01 0.00 0.02 -0.08 -0.08 0.02 0.06 -0.18 7 1 0.23 -0.24 0.40 -0.02 -0.33 -0.32 -0.02 0.11 0.08 8 1 0.23 0.24 0.40 0.02 -0.33 0.32 -0.02 -0.11 0.08 9 1 0.00 -0.01 -0.01 0.05 -0.07 -0.02 0.13 -0.01 0.11 10 1 -0.01 0.00 0.01 0.11 -0.23 -0.07 0.01 0.06 0.06 11 1 -0.01 0.00 0.01 -0.11 -0.23 0.07 0.01 -0.06 0.06 12 1 0.00 0.01 -0.01 -0.05 -0.07 0.02 0.13 0.01 0.11 13 1 -0.35 -0.25 0.19 0.15 -0.28 -0.23 -0.04 0.19 0.17 14 1 -0.35 0.25 0.19 -0.15 -0.28 0.23 -0.04 -0.19 0.17 15 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 17 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.03 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.38 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.38 0.03 21 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 22 1 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.37 0.07 0.07 23 1 -0.02 0.01 0.01 -0.02 0.00 -0.01 -0.37 -0.07 0.07 49 50 51 A A A Frequencies -- 1544.1270 1665.7931 1692.0229 Red. masses -- 4.5769 9.5870 8.3921 Frc consts -- 6.4296 15.6738 14.1557 IR Inten -- 1.9184 14.3508 17.1261 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.08 0.00 -0.02 0.03 -0.03 0.01 0.08 2 6 0.03 0.03 -0.08 0.00 0.02 0.03 0.03 0.01 -0.08 3 6 -0.17 0.01 0.22 0.11 -0.12 -0.17 -0.26 0.13 0.31 4 6 0.09 0.24 -0.08 -0.14 0.44 0.12 0.25 -0.19 -0.23 5 6 0.09 -0.24 -0.08 -0.14 -0.44 0.12 -0.25 -0.19 0.23 6 6 -0.17 -0.01 0.22 0.11 0.12 -0.17 0.26 0.13 -0.31 7 1 0.03 -0.12 -0.13 0.01 0.08 0.11 0.01 0.05 0.15 8 1 0.03 0.12 -0.13 0.01 -0.08 0.11 -0.01 0.05 -0.15 9 1 0.25 0.05 -0.29 0.10 -0.10 -0.08 0.04 0.15 -0.13 10 1 0.26 -0.15 -0.23 0.08 0.02 0.00 -0.02 0.31 -0.03 11 1 0.26 0.15 -0.23 0.08 -0.02 0.00 0.02 0.31 0.03 12 1 0.25 -0.05 -0.29 0.10 0.10 -0.08 -0.04 0.15 0.13 13 1 0.00 -0.08 -0.05 -0.04 0.08 0.08 -0.03 0.01 0.04 14 1 0.00 0.08 -0.05 -0.04 -0.08 0.08 0.03 0.01 -0.04 15 8 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 6 0.01 0.07 0.00 0.01 -0.33 0.03 0.01 0.00 0.01 19 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 20 6 0.01 -0.07 0.00 0.01 0.33 0.03 -0.01 0.00 -0.01 21 8 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 22 1 -0.06 0.02 0.01 0.09 -0.05 -0.18 0.01 0.00 0.00 23 1 -0.06 -0.02 0.01 0.09 0.05 -0.18 -0.01 0.00 0.00 52 53 54 A A A Frequencies -- 2098.6695 2176.0590 2980.7440 Red. masses -- 13.1567 12.8710 1.0869 Frc consts -- 34.1417 35.9089 5.6899 IR Inten -- 632.4653 202.0723 0.0435 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 -0.06 0.00 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.01 0.00 0.01 -0.01 0.01 0.00 0.40 0.16 -0.14 8 1 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.40 0.16 0.14 9 1 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.01 0.00 0.01 0.00 0.34 -0.18 0.38 14 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.34 -0.18 -0.38 15 8 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.26 0.49 -0.19 0.23 0.53 -0.17 0.00 0.00 0.00 17 6 -0.26 0.49 0.19 0.23 -0.53 -0.17 0.00 0.00 0.00 18 6 -0.03 -0.04 0.03 -0.05 0.01 0.04 0.00 0.00 0.00 19 8 -0.15 -0.34 0.11 -0.14 -0.31 0.10 0.00 0.00 0.00 20 6 0.03 -0.04 -0.03 -0.05 -0.01 0.04 0.00 0.00 0.00 21 8 0.15 -0.34 -0.11 -0.14 0.31 0.10 0.00 0.00 0.00 22 1 0.00 0.02 -0.03 -0.02 0.07 0.04 0.00 0.00 0.00 23 1 0.00 0.02 0.03 -0.02 -0.07 0.04 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3003.4178 3071.9612 3073.1994 Red. masses -- 1.0939 1.0479 1.0517 Frc consts -- 5.8139 5.8263 5.8521 IR Inten -- 17.0811 11.6954 4.7007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 -0.02 -0.02 0.03 -0.01 -0.03 0.03 2 6 -0.06 0.00 -0.02 -0.02 0.02 0.03 0.01 -0.03 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.38 0.16 -0.14 0.50 0.18 -0.13 0.49 0.18 -0.13 8 1 0.38 -0.16 -0.14 0.50 -0.18 -0.13 -0.49 0.18 0.13 9 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.34 -0.19 0.39 -0.30 0.13 -0.30 -0.31 0.14 -0.31 14 1 0.34 0.19 0.39 -0.30 -0.13 -0.30 0.31 0.14 0.31 15 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3165.1462 3166.3162 3186.6698 Red. masses -- 1.0789 1.0780 1.0773 Frc consts -- 6.3682 6.3679 6.4458 IR Inten -- 57.7596 4.6737 32.4329 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 0.01 -0.06 0.00 0.01 -0.05 0.00 0.00 0.01 0.00 4 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.03 -0.04 5 6 0.00 0.00 0.01 0.01 0.00 -0.01 -0.03 0.03 0.04 6 6 -0.01 -0.06 0.00 0.01 0.05 0.00 0.00 0.01 0.00 7 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 1 -0.10 0.69 -0.07 -0.10 0.68 -0.07 0.02 -0.11 0.01 10 1 -0.06 -0.06 0.07 -0.08 -0.08 0.10 -0.39 -0.35 0.46 11 1 0.06 -0.06 -0.07 -0.08 0.08 0.10 0.39 -0.35 -0.46 12 1 0.10 0.68 0.07 -0.10 -0.68 -0.07 -0.02 -0.11 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 23 1 -0.01 -0.01 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3196.8666 3224.5450 3230.6410 Red. masses -- 1.0863 1.0806 1.0871 Frc consts -- 6.5411 6.6199 6.6849 IR Inten -- 59.2701 46.4080 82.8026 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.03 -0.04 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.02 -0.14 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 10 1 -0.38 -0.35 0.45 0.00 0.00 0.00 -0.01 -0.01 0.01 11 1 -0.38 0.35 0.45 0.00 0.00 0.00 -0.01 0.01 0.01 12 1 0.02 0.14 0.01 0.00 -0.01 0.00 0.00 0.02 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 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 6 0.00 0.00 0.00 -0.02 0.04 0.04 0.02 -0.04 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.04 -0.04 0.02 0.04 -0.04 21 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.02 -0.02 0.24 -0.41 -0.52 -0.23 0.41 0.52 23 1 0.01 0.02 -0.02 -0.24 -0.41 0.52 -0.23 -0.41 0.52 ------------------- - 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 8 and mass 15.99491 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 6 and mass 12.00000 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 178.06299 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1479.201952049.192212672.44507 X 1.00000 0.00000 -0.00255 Y 0.00000 1.00000 0.00000 Z 0.00255 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05855 0.04227 0.03241 Rotational constants (GHZ): 1.22008 0.88071 0.67531 1 imaginary frequencies ignored. Zero-point vibrational energy 486505.9 (Joules/Mol) 116.27771 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.44 178.02 200.18 240.95 315.14 (Kelvin) 337.60 370.94 517.12 561.98 642.80 720.49 798.33 837.19 865.38 970.07 1004.39 1057.05 1110.09 1154.14 1179.42 1262.44 1283.38 1397.18 1405.34 1417.00 1434.17 1523.89 1530.62 1538.00 1576.82 1581.97 1585.24 1669.87 1679.79 1701.18 1724.71 1730.97 1738.41 1788.09 1876.04 1922.08 2002.05 2016.51 2027.87 2036.15 2075.25 2116.41 2221.65 2396.70 2434.44 3019.51 3130.86 4288.62 4321.24 4419.86 4421.64 4553.93 4555.62 4584.90 4599.57 4639.40 4648.17 Zero-point correction= 0.185300 (Hartree/Particle) Thermal correction to Energy= 0.195302 Thermal correction to Enthalpy= 0.196246 Thermal correction to Gibbs Free Energy= 0.149535 Sum of electronic and zero-point Energies= 0.134880 Sum of electronic and thermal Energies= 0.144882 Sum of electronic and thermal Enthalpies= 0.145826 Sum of electronic and thermal Free Energies= 0.099115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 122.554 39.242 98.312 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.438 Rotational 0.889 2.981 30.472 Vibrational 120.776 33.281 26.402 Vibration 1 0.597 1.973 4.432 Vibration 2 0.610 1.929 3.041 Vibration 3 0.615 1.914 2.816 Vibration 4 0.624 1.882 2.464 Vibration 5 0.647 1.812 1.967 Vibration 6 0.654 1.788 1.843 Vibration 7 0.667 1.750 1.676 Vibration 8 0.734 1.556 1.125 Vibration 9 0.758 1.490 0.998 Vibration 10 0.806 1.368 0.806 Vibration 11 0.856 1.248 0.656 Vibration 12 0.910 1.129 0.534 Vibration 13 0.939 1.071 0.482 Vibration 14 0.960 1.029 0.447 Q Log10(Q) Ln(Q) Total Bot 0.165581D-68 -68.780989 -158.374079 Total V=0 0.282530D+17 16.451064 37.879975 Vib (Bot) 0.174016D-82 -82.759410 -190.560585 Vib (Bot) 1 0.339759D+01 0.531171 1.223066 Vib (Bot) 2 0.165015D+01 0.217524 0.500868 Vib (Bot) 3 0.146183D+01 0.164896 0.379686 Vib (Bot) 4 0.120437D+01 0.080762 0.185960 Vib (Bot) 5 0.903454D+00 -0.044094 -0.101530 Vib (Bot) 6 0.837659D+00 -0.076932 -0.177144 Vib (Bot) 7 0.754168D+00 -0.122532 -0.282141 Vib (Bot) 8 0.510162D+00 -0.292292 -0.673027 Vib (Bot) 9 0.459437D+00 -0.337774 -0.777754 Vib (Bot) 10 0.384841D+00 -0.414719 -0.954926 Vib (Bot) 11 0.327980D+00 -0.484153 -1.114803 Vib (Bot) 12 0.281508D+00 -0.550509 -1.267594 Vib (Bot) 13 0.261386D+00 -0.582718 -1.341757 Vib (Bot) 14 0.247881D+00 -0.605757 -1.394806 Vib (V=0) 0.296922D+03 2.472643 5.693470 Vib (V=0) 1 0.393418D+01 0.594855 1.369703 Vib (V=0) 2 0.222424D+01 0.347182 0.799416 Vib (V=0) 3 0.204497D+01 0.310687 0.715384 Vib (V=0) 4 0.180404D+01 0.256246 0.590028 Vib (V=0) 5 0.153258D+01 0.185424 0.426955 Vib (V=0) 6 0.147554D+01 0.168950 0.389022 Vib (V=0) 7 0.140486D+01 0.147633 0.339936 Vib (V=0) 8 0.121433D+01 0.084336 0.194191 Vib (V=0) 9 0.117903D+01 0.071525 0.164692 Vib (V=0) 10 0.113095D+01 0.053445 0.123061 Vib (V=0) 11 0.109797D+01 0.040591 0.093465 Vib (V=0) 12 0.107380D+01 0.030924 0.071204 Vib (V=0) 13 0.106420D+01 0.027024 0.062224 Vib (V=0) 14 0.105807D+01 0.024515 0.056449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.933933D+08 7.970316 18.352330 Rotational 0.101884D+07 6.008106 13.834175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019424 0.000010335 -0.000000373 2 6 0.000020023 0.000010636 0.000000781 3 6 -0.000029272 -0.000137333 0.000012221 4 6 -0.000039053 0.000019023 0.000071827 5 6 -0.000039581 0.000019536 -0.000071882 6 6 -0.000028968 -0.000137255 -0.000012850 7 1 -0.000006279 0.000000408 -0.000000160 8 1 -0.000006455 0.000000325 0.000000275 9 1 0.000004069 0.000017064 -0.000011088 10 1 0.000004565 0.000006513 0.000002469 11 1 0.000004389 0.000006492 -0.000002559 12 1 0.000004350 0.000017025 0.000010914 13 1 0.000002077 -0.000002730 0.000002246 14 1 0.000002094 -0.000002627 -0.000002166 15 8 0.000003156 0.000005002 -0.000000178 16 6 0.000009631 -0.000034358 0.000016650 17 6 0.000010321 -0.000033321 -0.000016327 18 6 0.000034269 0.000113274 0.000079100 19 8 -0.000002109 0.000004215 -0.000006410 20 6 0.000034622 0.000113426 -0.000078406 21 8 -0.000001963 0.000004156 0.000006005 22 1 0.000000908 0.000000355 0.000001173 23 1 -0.000000218 -0.000000162 -0.000001265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137333 RMS 0.000038002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038375 RMS 0.000006446 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02766 0.00030 0.00104 0.00232 0.00280 Eigenvalues --- 0.00281 0.00343 0.00363 0.00613 0.00674 Eigenvalues --- 0.00740 0.00757 0.00766 0.00890 0.01005 Eigenvalues --- 0.01019 0.01102 0.01144 0.01296 0.01356 Eigenvalues --- 0.01437 0.01483 0.01577 0.01758 0.01899 Eigenvalues --- 0.01996 0.02193 0.02700 0.02909 0.02970 Eigenvalues --- 0.03178 0.03457 0.03701 0.03972 0.05121 Eigenvalues --- 0.05332 0.05532 0.05876 0.07397 0.10273 Eigenvalues --- 0.11795 0.13353 0.14393 0.19877 0.21123 Eigenvalues --- 0.23031 0.23880 0.24626 0.25442 0.25864 Eigenvalues --- 0.26790 0.27349 0.28913 0.32226 0.33284 Eigenvalues --- 0.34045 0.35680 0.37106 0.37147 0.41836 Eigenvalues --- 0.60136 0.91409 0.92173 Eigenvectors required to have negative eigenvalues: R25 R13 R34 R33 R24 1 0.31334 0.31192 0.20149 0.19985 0.17782 R12 R5 R9 R14 R26 1 0.17650 0.15829 0.15827 0.14797 0.14595 Angle between quadratic step and forces= 102.60 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015635 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87631 0.00000 0.00000 0.00001 0.00001 2.87632 R2 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R3 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R4 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R5 5.35521 0.00001 0.00000 -0.00001 -0.00001 5.35520 R6 2.81526 -0.00001 0.00000 -0.00002 -0.00002 2.81524 R7 2.12408 0.00000 0.00000 0.00001 0.00001 2.12409 R8 2.12814 0.00000 0.00000 0.00001 0.00001 2.12815 R9 5.35522 0.00001 0.00000 -0.00002 -0.00002 5.35520 R10 2.63480 -0.00004 0.00000 0.00019 0.00019 2.63499 R11 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R12 5.34662 0.00001 0.00000 -0.00119 -0.00119 5.34543 R13 4.10230 0.00003 0.00000 -0.00084 -0.00084 4.10145 R14 4.57919 0.00002 0.00000 0.00050 0.00050 4.57969 R15 2.63963 0.00004 0.00000 -0.00013 -0.00013 2.63950 R16 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R17 4.97989 0.00000 0.00000 -0.00031 -0.00031 4.97959 R18 4.99517 0.00000 0.00000 0.00087 0.00087 4.99605 R19 2.63480 -0.00004 0.00000 0.00019 0.00019 2.63499 R20 2.07773 0.00000 0.00000 0.00000 0.00000 2.07773 R21 4.97992 0.00000 0.00000 -0.00033 -0.00033 4.97959 R22 4.99519 0.00000 0.00000 0.00085 0.00085 4.99605 R23 2.08296 -0.00001 0.00000 -0.00002 -0.00002 2.08295 R24 5.34668 0.00001 0.00000 -0.00125 -0.00125 5.34543 R25 4.10231 0.00003 0.00000 -0.00085 -0.00085 4.10145 R26 4.57916 0.00002 0.00000 0.00053 0.00053 4.57969 R27 5.21212 0.00000 0.00000 -0.00016 -0.00016 5.21196 R28 4.56584 0.00000 0.00000 0.00019 0.00019 4.56603 R29 5.08924 0.00000 0.00000 -0.00016 -0.00016 5.08908 R30 5.21207 0.00000 0.00000 -0.00011 -0.00011 5.21196 R31 4.56583 0.00000 0.00000 0.00020 0.00020 4.56603 R32 5.08923 0.00000 0.00000 -0.00014 -0.00014 5.08908 R33 4.83928 0.00001 0.00000 -0.00123 -0.00123 4.83805 R34 4.83928 0.00001 0.00000 -0.00124 -0.00124 4.83805 R35 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R36 2.66382 -0.00001 0.00000 0.00000 0.00000 2.66382 R37 2.81234 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R38 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R39 2.81234 -0.00002 0.00000 -0.00007 -0.00007 2.81227 R40 2.30646 0.00001 0.00000 0.00002 0.00002 2.30648 R41 2.66453 -0.00003 0.00000 0.00020 0.00020 2.66472 R42 2.06466 -0.00001 0.00000 0.00002 0.00002 2.06467 R43 2.06466 -0.00001 0.00000 0.00001 0.00001 2.06467 A1 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98125 A2 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A3 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A4 1.55102 0.00000 0.00000 0.00002 0.00002 1.55104 A5 1.92409 0.00000 0.00000 0.00006 0.00006 1.92416 A6 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A7 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A8 1.42131 0.00000 0.00000 0.00035 0.00035 1.42167 A9 2.71639 0.00000 0.00000 -0.00024 -0.00024 2.71615 A10 1.98131 0.00000 0.00000 -0.00005 -0.00005 1.98125 A11 1.92030 0.00000 0.00000 0.00001 0.00001 1.92031 A12 1.90517 0.00000 0.00000 -0.00003 -0.00003 1.90514 A13 1.55102 0.00000 0.00000 0.00002 0.00002 1.55104 A14 1.92409 0.00000 0.00000 0.00006 0.00006 1.92416 A15 1.87300 0.00000 0.00000 0.00000 0.00000 1.87300 A16 1.85502 0.00000 0.00000 0.00001 0.00001 1.85503 A17 1.42132 0.00000 0.00000 0.00034 0.00034 1.42167 A18 2.71638 0.00000 0.00000 -0.00024 -0.00024 2.71615 A19 2.08922 0.00000 0.00000 -0.00015 -0.00015 2.08907 A20 2.02203 0.00000 0.00000 0.00006 0.00006 2.02209 A21 1.38596 0.00000 0.00000 0.00020 0.00020 1.38616 A22 2.20204 -0.00001 0.00000 0.00029 0.00029 2.20233 A23 2.10281 0.00000 0.00000 0.00001 0.00001 2.10281 A24 2.15545 0.00000 0.00000 0.00026 0.00026 2.15571 A25 1.49126 -0.00001 0.00000 -0.00023 -0.00023 1.49103 A26 1.41722 0.00000 0.00000 -0.00023 -0.00023 1.41699 A27 0.87188 -0.00001 0.00000 0.00010 0.00010 0.87198 A28 2.06159 0.00000 0.00000 -0.00007 -0.00007 2.06152 A29 2.10784 0.00000 0.00000 -0.00004 -0.00004 2.10780 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0.00081 1.79216 D237 -0.46620 0.00000 0.00000 0.00009 0.00009 -0.46611 D238 0.00612 0.00000 0.00000 0.00004 0.00004 0.00616 D239 0.47820 -0.00001 0.00000 0.00011 0.00011 0.47830 D240 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D241 -1.84717 0.00000 0.00000 0.00027 0.00027 -1.84690 D242 1.79749 0.00000 0.00000 0.00083 0.00083 1.79832 D243 1.38098 0.00000 0.00000 -0.00019 -0.00019 1.38079 D244 1.85330 0.00000 0.00000 -0.00024 -0.00024 1.85306 D245 2.32538 -0.00001 0.00000 -0.00018 -0.00018 2.32520 D246 1.84714 0.00000 0.00000 -0.00025 -0.00025 1.84690 D247 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D248 -2.63852 -0.00001 0.00000 0.00055 0.00055 -2.63797 D249 -2.26368 0.00001 0.00000 -0.00075 -0.00075 -2.26443 D250 -1.79136 0.00000 0.00000 -0.00080 -0.00080 -1.79216 D251 -1.31928 0.00000 0.00000 -0.00073 -0.00073 -1.32001 D252 -1.79751 0.00000 0.00000 -0.00080 -0.00080 -1.79832 D253 2.63854 0.00001 0.00000 -0.00057 -0.00057 2.63797 D254 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001188 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy= 8.221482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5221 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4898 -DE/DX = 0.0 ! ! R3 R(1,7) 1.124 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1262 -DE/DX = 0.0 ! ! R5 R(1,18) 2.8339 -DE/DX = 0.0 ! ! R6 R(2,3) 1.4898 -DE/DX = 0.0 ! ! R7 R(2,8) 1.124 -DE/DX = 0.0 ! ! R8 R(2,14) 1.1262 -DE/DX = 0.0 ! ! R9 R(2,20) 2.8339 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R11 R(3,9) 1.1023 -DE/DX = 0.0 ! ! R12 R(3,17) 2.8293 -DE/DX = 0.0 ! ! R13 R(3,20) 2.1708 -DE/DX = 0.0 ! ! R14 R(3,23) 2.4232 -DE/DX = 0.0 ! ! R15 R(4,5) 1.3968 -DE/DX = 0.0 ! ! R16 R(4,10) 1.0995 -DE/DX = 0.0 ! ! R17 R(4,20) 2.6352 -DE/DX = 0.0 ! ! R18 R(4,23) 2.6433 -DE/DX = 0.0 ! ! R19 R(5,6) 1.3943 -DE/DX = 0.0 ! ! R20 R(5,11) 1.0995 -DE/DX = 0.0 ! ! R21 R(5,18) 2.6353 -DE/DX = 0.0 ! ! R22 R(5,22) 2.6433 -DE/DX = 0.0 ! ! R23 R(6,12) 1.1023 -DE/DX = 0.0 ! ! R24 R(6,16) 2.8293 -DE/DX = 0.0 ! ! R25 R(6,18) 2.1708 -DE/DX = 0.0 ! ! R26 R(6,22) 2.4232 -DE/DX = 0.0 ! ! R27 R(7,15) 2.7581 -DE/DX = 0.0 ! ! R28 R(7,16) 2.4161 -DE/DX = 0.0 ! ! R29 R(7,19) 2.6931 -DE/DX = 0.0 ! ! R30 R(8,15) 2.7581 -DE/DX = 0.0 ! ! R31 R(8,17) 2.4161 -DE/DX = 0.0 ! ! R32 R(8,21) 2.6931 -DE/DX = 0.0 ! ! R33 R(9,20) 2.5608 -DE/DX = 0.0 ! ! R34 R(12,18) 2.5608 -DE/DX = 0.0 ! ! R35 R(15,16) 1.4096 -DE/DX = 0.0 ! ! R36 R(15,17) 1.4096 -DE/DX = 0.0 ! ! R37 R(16,18) 1.4882 -DE/DX = 0.0 ! ! R38 R(16,19) 1.2205 -DE/DX = 0.0 ! ! R39 R(17,20) 1.4882 -DE/DX = 0.0 ! ! R40 R(17,21) 1.2205 -DE/DX = 0.0 ! ! R41 R(18,20) 1.41 -DE/DX = 0.0 ! ! R42 R(18,22) 1.0926 -DE/DX = 0.0 ! ! R43 R(20,23) 1.0926 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.5205 -DE/DX = 0.0 ! ! A2 A(2,1,7) 110.0249 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.1584 -DE/DX = 0.0 ! ! A4 A(2,1,18) 88.867 -DE/DX = 0.0 ! ! A5 A(6,1,7) 110.2424 -DE/DX = 0.0 ! ! A6 A(6,1,13) 107.3148 -DE/DX = 0.0 ! ! A7 A(7,1,13) 106.2847 -DE/DX = 0.0 ! ! A8 A(7,1,18) 81.4353 -DE/DX = 0.0 ! ! A9 A(13,1,18) 155.6377 -DE/DX = 0.0 ! ! A10 A(1,2,3) 113.5205 -DE/DX = 0.0 ! ! A11 A(1,2,8) 110.0248 -DE/DX = 0.0 ! ! A12 A(1,2,14) 109.1584 -DE/DX = 0.0 ! ! A13 A(1,2,20) 88.867 -DE/DX = 0.0 ! ! A14 A(3,2,8) 110.2423 -DE/DX = 0.0 ! ! A15 A(3,2,14) 107.3147 -DE/DX = 0.0 ! ! A16 A(8,2,14) 106.2848 -DE/DX = 0.0 ! ! A17 A(8,2,20) 81.4357 -DE/DX = 0.0 ! ! A18 A(14,2,20) 155.6374 -DE/DX = 0.0 ! ! A19 A(2,3,4) 119.7035 -DE/DX = 0.0 ! ! A20 A(2,3,9) 115.8536 -DE/DX = 0.0 ! ! A21 A(2,3,17) 79.4094 -DE/DX = 0.0 ! ! A22 A(2,3,23) 126.1677 -DE/DX = 0.0 ! ! A23 A(4,3,9) 120.482 -DE/DX = 0.0 ! ! A24 A(4,3,17) 123.498 -DE/DX = 0.0 ! ! A25 A(9,3,17) 85.443 -DE/DX = 0.0 ! ! A26 A(9,3,23) 81.2005 -DE/DX = 0.0 ! ! A27 A(17,3,23) 49.9549 -DE/DX = 0.0 ! ! A28 A(3,4,5) 118.1204 -DE/DX = 0.0 ! ! A29 A(3,4,10) 120.7704 -DE/DX = 0.0 ! ! A30 A(5,4,10) 120.3892 -DE/DX = 0.0 ! ! A31 A(5,4,20) 90.1433 -DE/DX = 0.0 ! ! A32 A(5,4,23) 104.2053 -DE/DX = 0.0 ! ! A33 A(10,4,20) 115.7752 -DE/DX = 0.0 ! ! A34 A(10,4,23) 91.9067 -DE/DX = 0.0 ! ! A35 A(4,5,6) 118.1203 -DE/DX = 0.0 ! ! A36 A(4,5,11) 120.3891 -DE/DX = 0.0 ! ! A37 A(4,5,18) 90.1433 -DE/DX = 0.0 ! ! A38 A(4,5,22) 104.2059 -DE/DX = 0.0 ! ! A39 A(6,5,11) 120.7705 -DE/DX = 0.0 ! ! A40 A(11,5,18) 115.7754 -DE/DX = 0.0 ! ! A41 A(11,5,22) 91.9071 -DE/DX = 0.0 ! ! A42 A(1,6,5) 119.7037 -DE/DX = 0.0 ! ! A43 A(1,6,12) 115.8534 -DE/DX = 0.0 ! ! A44 A(1,6,16) 79.4087 -DE/DX = 0.0 ! ! A45 A(1,6,22) 126.1672 -DE/DX = 0.0 ! ! A46 A(5,6,12) 120.482 -DE/DX = 0.0 ! ! A47 A(5,6,16) 123.4977 -DE/DX = 0.0 ! ! A48 A(12,6,16) 85.4439 -DE/DX = 0.0 ! ! A49 A(12,6,22) 81.1998 -DE/DX = 0.0 ! ! A50 A(16,6,22) 49.9544 -DE/DX = 0.0 ! ! A51 A(1,7,15) 112.0555 -DE/DX = 0.0 ! ! A52 A(1,7,16) 106.845 -DE/DX = 0.0 ! ! A53 A(1,7,19) 125.8055 -DE/DX = 0.0 ! ! A54 A(15,7,19) 48.3676 -DE/DX = 0.0 ! ! A55 A(2,8,15) 112.0562 -DE/DX = 0.0 ! ! A56 A(2,8,17) 106.8445 -DE/DX = 0.0 ! ! A57 A(2,8,21) 125.8044 -DE/DX = 0.0 ! ! A58 A(15,8,21) 48.3679 -DE/DX = 0.0 ! ! A59 A(7,15,8) 49.0985 -DE/DX = 0.0 ! ! A60 A(7,15,17) 100.8824 -DE/DX = 0.0 ! ! A61 A(8,15,16) 100.8825 -DE/DX = 0.0 ! ! A62 A(16,15,17) 107.9172 -DE/DX = 0.0 ! ! A63 A(6,16,7) 47.7012 -DE/DX = 0.0 ! ! A64 A(6,16,15) 118.1018 -DE/DX = 0.0 ! ! A65 A(6,16,19) 105.6341 -DE/DX = 0.0 ! ! A66 A(7,16,18) 92.3337 -DE/DX = 0.0 ! ! A67 A(15,16,18) 109.0491 -DE/DX = 0.0 ! ! A68 A(15,16,19) 116.101 -DE/DX = 0.0 ! ! A69 A(18,16,19) 134.8497 -DE/DX = 0.0 ! ! A70 A(3,17,8) 47.7017 -DE/DX = 0.0 ! ! A71 A(3,17,15) 118.1022 -DE/DX = 0.0 ! ! A72 A(3,17,21) 105.633 -DE/DX = 0.0 ! ! A73 A(8,17,20) 92.3346 -DE/DX = 0.0 ! ! A74 A(15,17,20) 109.0491 -DE/DX = 0.0 ! ! A75 A(15,17,21) 116.1011 -DE/DX = 0.0 ! ! A76 A(20,17,21) 134.8496 -DE/DX = 0.0 ! ! A77 A(1,18,5) 54.1218 -DE/DX = 0.0 ! ! A78 A(1,18,12) 47.9455 -DE/DX = 0.0 ! ! A79 A(1,18,16) 79.2698 -DE/DX = 0.0 ! ! A80 A(1,18,20) 91.1332 -DE/DX = 0.0 ! ! A81 A(1,18,22) 120.3367 -DE/DX = 0.0 ! ! A82 A(5,18,12) 49.3952 -DE/DX = 0.0 ! ! A83 A(5,18,16) 130.9826 -DE/DX = 0.0 ! ! A84 A(5,18,20) 89.8562 -DE/DX = 0.0 ! ! A85 A(6,18,20) 107.4385 -DE/DX = 0.0 ! ! A86 A(12,18,16) 89.6389 -DE/DX = 0.0 ! ! A87 A(12,18,20) 132.6936 -DE/DX = 0.0 ! ! A88 A(12,18,22) 74.6418 -DE/DX = 0.0 ! ! A89 A(16,18,20) 106.9879 -DE/DX = 0.0 ! ! A90 A(16,18,22) 120.4119 -DE/DX = 0.0 ! ! A91 A(20,18,22) 125.9933 -DE/DX = 0.0 ! ! A92 A(2,20,4) 54.1218 -DE/DX = 0.0 ! ! A93 A(2,20,9) 47.9455 -DE/DX = 0.0 ! ! A94 A(2,20,17) 79.2691 -DE/DX = 0.0 ! ! A95 A(2,20,18) 91.1328 -DE/DX = 0.0 ! ! A96 A(2,20,23) 120.3379 -DE/DX = 0.0 ! ! A97 A(3,20,18) 107.4389 -DE/DX = 0.0 ! ! A98 A(4,20,9) 49.3954 -DE/DX = 0.0 ! ! A99 A(4,20,17) 130.9815 -DE/DX = 0.0 ! ! A100 A(4,20,18) 89.8573 -DE/DX = 0.0 ! ! A101 A(9,20,17) 89.637 -DE/DX = 0.0 ! ! A102 A(9,20,18) 132.6941 -DE/DX = 0.0 ! ! A103 A(9,20,23) 74.6434 -DE/DX = 0.0 ! ! A104 A(17,20,18) 106.988 -DE/DX = 0.0 ! ! A105 A(17,20,23) 120.4121 -DE/DX = 0.0 ! ! A106 A(18,20,23) 125.993 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 124.0732 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -119.6584 -DE/DX = 0.0 ! ! D4 D(6,1,2,20) 43.6135 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) -124.073 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D7 D(7,1,2,14) 116.2684 -DE/DX = 0.0 ! ! D8 D(7,1,2,20) -80.4597 -DE/DX = 0.0 ! ! D9 D(13,1,2,3) 119.6588 -DE/DX = 0.0 ! ! D10 D(13,1,2,8) -116.2682 -DE/DX = 0.0 ! ! D11 D(13,1,2,14) 0.0002 -DE/DX = 0.0 ! ! D12 D(13,1,2,20) 163.2721 -DE/DX = 0.0 ! ! D13 D(18,1,2,3) -43.6137 -DE/DX = 0.0 ! ! D14 D(18,1,2,8) 80.4593 -DE/DX = 0.0 ! ! D15 D(18,1,2,14) -163.2723 -DE/DX = 0.0 ! ! D16 D(18,1,2,20) -0.0004 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) 32.8507 -DE/DX = 0.0 ! ! D18 D(2,1,6,12) -169.4213 -DE/DX = 0.0 ! ! D19 D(2,1,6,16) -89.8149 -DE/DX = 0.0 ! ! D20 D(2,1,6,22) -71.1628 -DE/DX = 0.0 ! ! D21 D(7,1,6,5) 156.8057 -DE/DX = 0.0 ! ! D22 D(7,1,6,12) -45.4664 -DE/DX = 0.0 ! ! D23 D(7,1,6,16) 34.14 -DE/DX = 0.0 ! ! D24 D(7,1,6,22) 52.7922 -DE/DX = 0.0 ! ! D25 D(13,1,6,5) -87.8525 -DE/DX = 0.0 ! ! D26 D(13,1,6,12) 69.8755 -DE/DX = 0.0 ! ! D27 D(13,1,6,16) 149.4819 -DE/DX = 0.0 ! ! D28 D(13,1,6,22) 168.134 -DE/DX = 0.0 ! ! D29 D(2,1,7,15) 51.3325 -DE/DX = 0.0 ! ! D30 D(2,1,7,16) 83.5018 -DE/DX = 0.0 ! ! D31 D(2,1,7,19) 105.0634 -DE/DX = 0.0 ! ! D32 D(6,1,7,15) -74.6203 -DE/DX = 0.0 ! ! D33 D(6,1,7,16) -42.451 -DE/DX = 0.0 ! ! D34 D(6,1,7,19) -20.8894 -DE/DX = 0.0 ! ! D35 D(13,1,7,15) 169.3907 -DE/DX = 0.0 ! ! D36 D(13,1,7,16) -158.4401 -DE/DX = 0.0 ! ! D37 D(13,1,7,19) -136.8785 -DE/DX = 0.0 ! ! D38 D(18,1,7,15) -34.2989 -DE/DX = 0.0 ! ! D39 D(18,1,7,16) -2.1296 -DE/DX = 0.0 ! ! D40 D(18,1,7,19) 19.432 -DE/DX = 0.0 ! ! D41 D(2,1,18,5) 89.0035 -DE/DX = 0.0 ! ! D42 D(2,1,18,12) 153.5813 -DE/DX = 0.0 ! ! D43 D(2,1,18,16) -107.0775 -DE/DX = 0.0 ! ! D44 D(2,1,18,20) 0.0008 -DE/DX = 0.0 ! ! D45 D(2,1,18,22) 133.8401 -DE/DX = 0.0 ! ! D46 D(7,1,18,5) -160.5498 -DE/DX = 0.0 ! ! D47 D(7,1,18,12) -95.9721 -DE/DX = 0.0 ! ! D48 D(7,1,18,16) 3.3692 -DE/DX = 0.0 ! ! D49 D(7,1,18,20) 110.4475 -DE/DX = 0.0 ! ! D50 D(7,1,18,22) -115.7132 -DE/DX = 0.0 ! ! D51 D(13,1,18,5) -49.7658 -DE/DX = 0.0 ! ! D52 D(13,1,18,12) 14.812 -DE/DX = 0.0 ! ! D53 D(13,1,18,16) 114.1533 -DE/DX = 0.0 ! ! D54 D(13,1,18,20) -138.7684 -DE/DX = 0.0 ! ! D55 D(13,1,18,22) -4.9291 -DE/DX = 0.0 ! ! D56 D(1,2,3,4) -32.8509 -DE/DX = 0.0 ! ! D57 D(1,2,3,9) 169.4212 -DE/DX = 0.0 ! ! D58 D(1,2,3,17) 89.8154 -DE/DX = 0.0 ! ! D59 D(1,2,3,23) 71.1613 -DE/DX = 0.0 ! ! D60 D(8,2,3,4) -156.8058 -DE/DX = 0.0 ! ! D61 D(8,2,3,9) 45.4663 -DE/DX = 0.0 ! ! D62 D(8,2,3,17) -34.1395 -DE/DX = 0.0 ! ! D63 D(8,2,3,23) -52.7936 -DE/DX = 0.0 ! ! D64 D(14,2,3,4) 87.8523 -DE/DX = 0.0 ! ! D65 D(14,2,3,9) -69.8756 -DE/DX = 0.0 ! ! D66 D(14,2,3,17) -149.4814 -DE/DX = 0.0 ! ! D67 D(14,2,3,23) -168.1355 -DE/DX = 0.0 ! ! D68 D(1,2,8,15) -51.3336 -DE/DX = 0.0 ! ! D69 D(1,2,8,17) -83.503 -DE/DX = 0.0 ! ! D70 D(1,2,8,21) -105.0653 -DE/DX = 0.0 ! ! D71 D(3,2,8,15) 74.6191 -DE/DX = 0.0 ! ! D72 D(3,2,8,17) 42.4497 -DE/DX = 0.0 ! ! D73 D(3,2,8,21) 20.8874 -DE/DX = 0.0 ! ! D74 D(14,2,8,15) -169.3918 -DE/DX = 0.0 ! ! D75 D(14,2,8,17) 158.4388 -DE/DX = 0.0 ! ! D76 D(14,2,8,21) 136.8765 -DE/DX = 0.0 ! ! D77 D(20,2,8,15) 34.2979 -DE/DX = 0.0 ! ! D78 D(20,2,8,17) 2.1285 -DE/DX = 0.0 ! ! D79 D(20,2,8,21) -19.4338 -DE/DX = 0.0 ! ! D80 D(1,2,20,4) -89.0036 -DE/DX = 0.0 ! ! D81 D(1,2,20,9) -153.5816 -DE/DX = 0.0 ! ! D82 D(1,2,20,17) 107.0793 -DE/DX = 0.0 ! ! D83 D(1,2,20,18) 0.0008 -DE/DX = 0.0 ! ! D84 D(1,2,20,23) -133.8385 -DE/DX = 0.0 ! ! D85 D(8,2,20,4) 160.5498 -DE/DX = 0.0 ! ! D86 D(8,2,20,9) 95.9718 -DE/DX = 0.0 ! ! D87 D(8,2,20,17) -3.3673 -DE/DX = 0.0 ! ! D88 D(8,2,20,18) -110.4458 -DE/DX = 0.0 ! ! D89 D(8,2,20,23) 115.7149 -DE/DX = 0.0 ! ! D90 D(14,2,20,4) 49.7646 -DE/DX = 0.0 ! ! D91 D(14,2,20,9) -14.8134 -DE/DX = 0.0 ! ! D92 D(14,2,20,17) -114.1525 -DE/DX = 0.0 ! ! D93 D(14,2,20,18) 138.769 -DE/DX = 0.0 ! ! D94 D(14,2,20,23) 4.9297 -DE/DX = 0.0 ! ! D95 D(2,3,4,5) 34.3298 -DE/DX = 0.0 ! ! D96 D(2,3,4,10) -155.3553 -DE/DX = 0.0 ! ! D97 D(9,3,4,5) -168.9843 -DE/DX = 0.0 ! ! D98 D(9,3,4,10) 1.3306 -DE/DX = 0.0 ! ! D99 D(17,3,4,5) -62.7829 -DE/DX = 0.0 ! ! D100 D(17,3,4,10) 107.5321 -DE/DX = 0.0 ! ! D101 D(2,3,17,8) 19.3403 -DE/DX = 0.0 ! ! D102 D(2,3,17,15) -38.3267 -DE/DX = 0.0 ! ! D103 D(2,3,17,21) 93.5355 -DE/DX = 0.0 ! ! D104 D(4,3,17,8) 138.0752 -DE/DX = 0.0 ! ! D105 D(4,3,17,15) 80.4082 -DE/DX = 0.0 ! ! D106 D(4,3,17,21) -147.7297 -DE/DX = 0.0 ! ! D107 D(9,3,17,8) -98.0429 -DE/DX = 0.0 ! ! D108 D(9,3,17,15) -155.7099 -DE/DX = 0.0 ! ! D109 D(9,3,17,21) -23.8477 -DE/DX = 0.0 ! ! D110 D(23,3,17,8) 179.6278 -DE/DX = 0.0 ! ! D111 D(23,3,17,15) 121.9608 -DE/DX = 0.0 ! ! D112 D(23,3,17,21) -106.177 -DE/DX = 0.0 ! ! D113 D(3,4,5,6) -0.0001 -DE/DX = 0.0 ! ! D114 D(3,4,5,11) 170.3532 -DE/DX = 0.0 ! ! D115 D(3,4,5,18) 49.9839 -DE/DX = 0.0 ! ! D116 D(3,4,5,22) 69.5023 -DE/DX = 0.0 ! ! D117 D(10,4,5,6) -170.3534 -DE/DX = 0.0 ! ! D118 D(10,4,5,11) -0.0001 -DE/DX = 0.0 ! ! D119 D(10,4,5,18) -120.3694 -DE/DX = 0.0 ! ! D120 D(10,4,5,22) -100.851 -DE/DX = 0.0 ! ! D121 D(20,4,5,6) -49.9843 -DE/DX = 0.0 ! ! D122 D(20,4,5,11) 120.3689 -DE/DX = 0.0 ! ! D123 D(20,4,5,18) -0.0004 -DE/DX = 0.0 ! ! D124 D(20,4,5,22) 19.5181 -DE/DX = 0.0 ! ! D125 D(23,4,5,6) -69.5033 -DE/DX = 0.0 ! ! D126 D(23,4,5,11) 100.8499 -DE/DX = 0.0 ! ! D127 D(23,4,5,18) -19.5194 -DE/DX = 0.0 ! ! D128 D(23,4,5,22) -0.0009 -DE/DX = 0.0 ! ! D129 D(5,4,20,2) 91.502 -DE/DX = 0.0 ! ! D130 D(5,4,20,9) 153.544 -DE/DX = 0.0 ! ! D131 D(5,4,20,17) 112.6356 -DE/DX = 0.0 ! ! D132 D(5,4,20,18) 0.0007 -DE/DX = 0.0 ! ! D133 D(10,4,20,2) -144.2365 -DE/DX = 0.0 ! ! D134 D(10,4,20,9) -82.1945 -DE/DX = 0.0 ! ! D135 D(10,4,20,17) -123.1029 -DE/DX = 0.0 ! ! D136 D(10,4,20,18) 124.2622 -DE/DX = 0.0 ! ! D137 D(20,4,23,3) 59.1771 -DE/DX = 0.0 ! ! D138 D(4,5,6,1) -34.3297 -DE/DX = 0.0 ! ! D139 D(4,5,6,12) 168.9844 -DE/DX = 0.0 ! ! D140 D(4,5,6,16) 62.7819 -DE/DX = 0.0 ! ! D141 D(11,5,6,1) 155.3554 -DE/DX = 0.0 ! ! D142 D(11,5,6,12) -1.3305 -DE/DX = 0.0 ! ! D143 D(11,5,6,16) -107.533 -DE/DX = 0.0 ! ! D144 D(4,5,18,1) -91.502 -DE/DX = 0.0 ! ! D145 D(4,5,18,12) -153.544 -DE/DX = 0.0 ! ! D146 D(4,5,18,16) -112.6336 -DE/DX = 0.0 ! ! D147 D(4,5,18,20) 0.0007 -DE/DX = 0.0 ! ! D148 D(11,5,18,1) 144.2365 -DE/DX = 0.0 ! ! D149 D(11,5,18,12) 82.1945 -DE/DX = 0.0 ! ! D150 D(11,5,18,16) 123.1049 -DE/DX = 0.0 ! ! D151 D(11,5,18,20) -124.2609 -DE/DX = 0.0 ! ! D152 D(1,6,16,7) -19.3407 -DE/DX = 0.0 ! ! D153 D(1,6,16,15) 38.3282 -DE/DX = 0.0 ! ! D154 D(1,6,16,19) -93.5346 -DE/DX = 0.0 ! ! D155 D(5,6,16,7) -138.0753 -DE/DX = 0.0 ! ! D156 D(5,6,16,15) -80.4064 -DE/DX = 0.0 ! ! D157 D(5,6,16,19) 147.7308 -DE/DX = 0.0 ! ! D158 D(12,6,16,7) 98.0423 -DE/DX = 0.0 ! ! D159 D(12,6,16,15) 155.7111 -DE/DX = 0.0 ! ! D160 D(12,6,16,19) 23.8484 -DE/DX = 0.0 ! ! D161 D(22,6,16,7) -179.6301 -DE/DX = 0.0 ! ! D162 D(22,6,16,15) -121.9612 -DE/DX = 0.0 ! ! D163 D(22,6,16,19) 106.176 -DE/DX = 0.0 ! ! D164 D(18,6,22,5) 110.5444 -DE/DX = 0.0 ! ! D165 D(1,7,15,8) -53.7543 -DE/DX = 0.0 ! ! D166 D(1,7,15,17) -18.5803 -DE/DX = 0.0 ! ! D167 D(19,7,15,8) -172.7287 -DE/DX = 0.0 ! ! D168 D(19,7,15,17) -137.5547 -DE/DX = 0.0 ! ! D169 D(1,7,16,6) 26.7962 -DE/DX = 0.0 ! ! D170 D(1,7,16,18) 4.0157 -DE/DX = 0.0 ! ! D171 D(2,8,15,7) 53.7547 -DE/DX = 0.0 ! ! D172 D(2,8,15,16) 18.5823 -DE/DX = 0.0 ! ! D173 D(21,8,15,7) 172.727 -DE/DX = 0.0 ! ! D174 D(21,8,15,16) 137.5546 -DE/DX = 0.0 ! ! D175 D(2,8,17,3) -26.7957 -DE/DX = 0.0 ! ! D176 D(2,8,17,20) -4.0135 -DE/DX = 0.0 ! ! D177 D(8,15,16,6) -8.8843 -DE/DX = 0.0 ! ! D178 D(8,15,16,18) -62.0181 -DE/DX = 0.0 ! ! D179 D(8,15,16,19) 118.1156 -DE/DX = 0.0 ! ! D180 D(17,15,16,6) 54.0596 -DE/DX = 0.0 ! ! D181 D(17,15,16,18) 0.9258 -DE/DX = 0.0 ! ! D182 D(17,15,16,19) -178.9405 -DE/DX = 0.0 ! ! D183 D(7,15,17,3) 8.8828 -DE/DX = 0.0 ! ! D184 D(7,15,17,20) 62.0176 -DE/DX = 0.0 ! ! D185 D(7,15,17,21) -118.116 -DE/DX = 0.0 ! ! D186 D(16,15,17,3) -54.0604 -DE/DX = 0.0 ! ! D187 D(16,15,17,20) -0.9255 -DE/DX = 0.0 ! ! D188 D(16,15,17,21) 178.9409 -DE/DX = 0.0 ! ! D189 D(7,16,18,1) -1.5505 -DE/DX = 0.0 ! ! D190 D(7,16,18,5) 15.7455 -DE/DX = 0.0 ! ! D191 D(7,16,18,12) 45.5607 -DE/DX = 0.0 ! ! D192 D(7,16,18,20) -89.439 -DE/DX = 0.0 ! ! D193 D(7,16,18,22) 117.4525 -DE/DX = 0.0 ! ! D194 D(15,16,18,1) 87.3186 -DE/DX = 0.0 ! ! D195 D(15,16,18,5) 104.6146 -DE/DX = 0.0 ! ! D196 D(15,16,18,12) 134.4299 -DE/DX = 0.0 ! ! D197 D(15,16,18,20) -0.5699 -DE/DX = 0.0 ! ! D198 D(15,16,18,22) -153.6784 -DE/DX = 0.0 ! ! D199 D(19,16,18,1) -92.8507 -DE/DX = 0.0 ! ! D200 D(19,16,18,5) -75.5547 -DE/DX = 0.0 ! ! D201 D(19,16,18,12) -45.7395 -DE/DX = 0.0 ! ! D202 D(19,16,18,20) 179.2608 -DE/DX = 0.0 ! ! D203 D(19,16,18,22) 26.1523 -DE/DX = 0.0 ! ! D204 D(8,17,20,2) 1.5496 -DE/DX = 0.0 ! ! D205 D(8,17,20,4) -15.748 -DE/DX = 0.0 ! ! D206 D(8,17,20,9) -45.562 -DE/DX = 0.0 ! ! D207 D(8,17,20,18) 89.4374 -DE/DX = 0.0 ! ! D208 D(8,17,20,23) -117.4544 -DE/DX = 0.0 ! ! D209 D(15,17,20,2) -87.3187 -DE/DX = 0.0 ! ! D210 D(15,17,20,4) -104.6164 -DE/DX = 0.0 ! ! D211 D(15,17,20,9) -134.4303 -DE/DX = 0.0 ! ! D212 D(15,17,20,18) 0.5691 -DE/DX = 0.0 ! ! D213 D(15,17,20,23) 153.6773 -DE/DX = 0.0 ! ! D214 D(21,17,20,2) 92.8505 -DE/DX = 0.0 ! ! D215 D(21,17,20,4) 75.5529 -DE/DX = 0.0 ! ! D216 D(21,17,20,9) 45.7389 -DE/DX = 0.0 ! ! D217 D(21,17,20,18) -179.2617 -DE/DX = 0.0 ! ! D218 D(21,17,20,23) -26.1535 -DE/DX = 0.0 ! ! D219 D(1,18,20,2) -0.0004 -DE/DX = 0.0 ! ! D220 D(1,18,20,3) 27.0617 -DE/DX = 0.0 ! ! D221 D(1,18,20,4) 54.1097 -DE/DX = 0.0 ! ! D222 D(1,18,20,9) 26.709 -DE/DX = 0.0 ! ! D223 D(1,18,20,17) -79.1241 -DE/DX = 0.0 ! ! D224 D(1,18,20,23) 129.6995 -DE/DX = 0.0 ! ! D225 D(5,18,20,2) -54.1105 -DE/DX = 0.0 ! ! D226 D(5,18,20,3) -27.0484 -DE/DX = 0.0 ! ! D227 D(5,18,20,4) -0.0004 -DE/DX = 0.0 ! ! D228 D(5,18,20,9) -27.4011 -DE/DX = 0.0 ! ! D229 D(5,18,20,17) -133.2342 -DE/DX = 0.0 ! ! D230 D(5,18,20,23) 75.5894 -DE/DX = 0.0 ! ! D231 D(6,18,20,2) -27.0631 -DE/DX = 0.0 ! ! D232 D(6,18,20,3) -0.0011 -DE/DX = 0.0 ! ! D233 D(6,18,20,4) 27.047 -DE/DX = 0.0 ! ! D234 D(6,18,20,9) -0.3537 -DE/DX = 0.0 ! ! D235 D(6,18,20,17) -106.1868 -DE/DX = 0.0 ! ! D236 D(6,18,20,23) 102.6367 -DE/DX = 0.0 ! ! D237 D(12,18,20,2) -26.7115 -DE/DX = 0.0 ! ! D238 D(12,18,20,3) 0.3506 -DE/DX = 0.0 ! ! D239 D(12,18,20,4) 27.3987 -DE/DX = 0.0 ! ! D240 D(12,18,20,9) -0.0021 -DE/DX = 0.0 ! ! D241 D(12,18,20,17) -105.8351 -DE/DX = 0.0 ! ! D242 D(12,18,20,23) 102.9884 -DE/DX = 0.0 ! ! D243 D(16,18,20,2) 79.1241 -DE/DX = 0.0 ! ! D244 D(16,18,20,3) 106.1862 -DE/DX = 0.0 ! ! D245 D(16,18,20,4) 133.2343 -DE/DX = 0.0 ! ! D246 D(16,18,20,9) 105.8335 -DE/DX = 0.0 ! ! D247 D(16,18,20,17) 0.0005 -DE/DX = 0.0 ! ! D248 D(16,18,20,23) -151.176 -DE/DX = 0.0 ! ! D249 D(22,18,20,2) -129.6992 -DE/DX = 0.0 ! ! D250 D(22,18,20,3) -102.6372 -DE/DX = 0.0 ! ! D251 D(22,18,20,4) -75.5891 -DE/DX = 0.0 ! ! D252 D(22,18,20,9) -102.9898 -DE/DX = 0.0 ! ! D253 D(22,18,20,17) 151.1771 -DE/DX = 0.0 ! ! 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HIGH SCHOOL, FARGO, N.D. Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 41 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 15 15:18:28 2011.