Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Mar-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\o ptfreqpm6\ENDOTS_optfreq_ts_b31g_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------------------- ENDOTS_optfreq_ts_b31g_MOs -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81375 -0.70575 1.46674 C -0.81383 0.70569 1.46678 C -1.10291 1.36639 0.28697 C -1.10289 -1.3664 0.28692 H -0.37046 -1.24537 2.29983 H -0.37068 1.24532 2.29994 H -0.96406 2.44534 0.23839 H -0.96402 -2.44534 0.23829 C -2.08287 -0.77883 -0.70732 H -1.88327 -1.17198 -1.71324 H -3.08792 -1.13962 -0.44868 C -2.08257 0.77884 -0.70759 H -3.08765 1.14012 -0.44974 H -1.8822 1.17156 -1.71354 C 2.58759 -0.00011 0.20745 C 0.75584 -0.69157 -0.88996 C 0.75587 0.69183 -0.88974 H 3.4946 -0.00004 -0.42288 H 0.45063 -1.34596 -1.69498 H 0.45066 1.34653 -1.69451 H 2.85609 -0.00031 1.26754 O 1.79716 -1.14409 -0.08317 O 1.79727 1.14399 -0.08281 Add virtual bond connecting atoms C16 and C4 Dist= 4.35D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.35D+00. Add virtual bond connecting atoms H19 and H10 Dist= 4.42D+00. Add virtual bond connecting atoms H20 and H14 Dist= 4.42D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.3404 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3395 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7616 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7623 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1303 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0014 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6719 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.318 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9476 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.4774 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 94.1849 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0012 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.6656 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.3168 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9495 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4805 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.1941 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1667 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0556 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8256 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3245 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9631 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1834 calculate D2E/DX2 analytically ! ! A25 A(9,10,19) 101.5772 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8255 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.0601 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 110.1632 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1846 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.963 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3227 calculate D2E/DX2 analytically ! ! A32 A(12,14,20) 101.6079 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5847 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8904 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8899 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.56 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.5622 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2914 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.0493 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.584 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 102.2608 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.247 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9523 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4617 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.0509 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.5726 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 102.271 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2499 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9494 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.4625 calculate D2E/DX2 analytically ! ! A51 A(10,19,16) 104.0206 calculate D2E/DX2 analytically ! ! A52 A(14,20,17) 104.0173 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8345 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8365 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0066 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.7617 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.75 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0051 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1576 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.2896 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 66.0252 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.4552 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.008 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -99.6772 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1524 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.2831 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.0229 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.4512 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0157 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 99.6782 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.5165 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.2974 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.1309 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.2092 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.977 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.5947 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 69.5465 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.6397 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -55.068 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.1036 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.1646 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.3725 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.2358 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -53.0323 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 63.7597 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.5702 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 64.1616 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.0463 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.1805 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.2464 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.563 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.557 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 67.0162 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.1745 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 55.1144 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 169.6876 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -69.5031 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.0871 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 174.1802 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.3872 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2196 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 53.0478 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -63.7452 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.5818 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -64.1508 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.0562 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,19) -35.5336 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,19) -151.8288 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,19) 90.147 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.0308 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.2012 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 124.1453 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -124.2119 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 115.6177 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0357 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.1331 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0373 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -115.6907 calculate D2E/DX2 analytically ! ! D65 D(9,10,19,16) -19.5376 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,20) 35.4906 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,20) -90.1872 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,20) 151.7884 calculate D2E/DX2 analytically ! ! D69 D(12,14,20,17) 19.5989 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -102.1565 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 136.1521 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) 17.2862 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 102.1576 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -136.1498 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) -17.2854 calculate D2E/DX2 analytically ! ! D76 D(4,16,17,3) -0.0094 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,20) -101.5749 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,23) 109.8888 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,3) 101.5688 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) 0.0032 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) -148.5331 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,3) -109.8964 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) 148.5381 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) 0.0018 calculate D2E/DX2 analytically ! ! D85 D(4,16,19,10) 37.0886 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,10) -73.3765 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,10) 140.0905 calculate D2E/DX2 analytically ! ! D88 D(4,16,22,15) -123.8045 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) -10.7341 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) 141.6113 calculate D2E/DX2 analytically ! ! D91 D(3,17,20,14) -37.1195 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,14) 73.3393 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,14) -140.1272 calculate D2E/DX2 analytically ! ! D94 D(3,17,23,15) 123.8076 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) 10.7317 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -141.6159 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401924 1.382766 0.000000 4 C 1.382765 2.401917 2.732792 0.000000 5 H 1.087077 2.167298 3.377776 2.145444 0.000000 6 H 2.167307 1.087078 2.145431 3.377794 2.490687 7 H 3.385375 2.134914 1.088927 3.814574 4.268860 8 H 2.134909 3.385372 3.814570 1.088926 2.458088 9 C 2.518431 2.922488 2.559469 1.514625 3.491835 10 H 3.387255 3.844722 3.324627 2.155785 4.289371 11 H 3.004815 3.499382 3.280484 2.129052 3.866532 12 C 2.922601 2.518520 1.514634 2.559463 4.009151 13 H 3.500105 3.005333 2.129116 3.280941 4.542444 14 H 3.844479 3.387160 2.155753 3.324210 4.922804 15 C 3.694977 3.695093 3.936166 3.936080 3.831291 16 C 2.831578 3.157596 3.012521 2.301155 3.427829 17 C 3.157518 2.831489 2.301025 3.012609 3.898039 18 H 4.757157 4.757248 4.848510 4.848469 4.889036 19 H 3.464821 3.975531 3.701138 2.518286 4.079562 20 H 3.975426 3.464578 2.517971 3.701285 4.831859 21 H 3.742337 3.742519 4.301518 4.301326 3.609217 22 O 3.067766 3.555458 3.853556 2.932009 3.222965 23 O 3.555284 3.067759 2.932097 3.853529 4.010616 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.268890 4.890676 0.000000 9 C 4.009033 3.541375 2.218841 0.000000 10 H 4.923099 4.211751 2.504979 1.098317 0.000000 11 H 4.541618 4.223130 2.586076 1.098726 1.746812 12 C 3.491910 2.218829 3.541349 1.557661 2.203804 13 H 3.867007 2.585876 4.223593 2.181352 2.897034 14 H 4.289304 2.505101 4.211251 2.203806 2.343544 15 C 3.831570 4.312234 4.312075 4.822485 5.005088 16 C 3.898208 3.751187 2.703062 2.845913 2.805969 17 C 3.427756 2.702893 3.751300 3.202267 3.334212 18 H 4.889274 5.128036 5.127945 5.638750 5.653306 19 H 4.832043 4.484774 2.635789 2.777720 2.340442 20 H 4.079266 2.635318 4.484999 3.451145 3.433720 21 H 3.609633 4.651221 4.650889 5.375823 5.720089 22 O 4.010982 4.540012 3.069308 3.946844 4.025351 23 O 3.222999 3.069460 4.539940 4.375234 4.644176 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279748 1.098722 0.000000 14 H 2.897449 1.098324 1.746793 0.000000 15 C 5.825840 4.822290 5.825835 5.004198 0.000000 16 C 3.894863 3.201862 4.280335 3.332979 2.244492 17 C 4.280590 2.845610 3.894506 2.805024 2.244508 18 H 6.680481 5.638486 6.680316 5.652286 1.104527 19 H 3.757282 3.450623 4.500070 3.432246 3.161827 20 H 4.500504 2.777323 3.756545 2.339480 3.161860 21 H 6.290847 5.375745 6.291080 5.719396 1.093567 22 O 4.898736 4.374914 5.404937 4.643060 1.420540 23 O 5.404980 3.946752 4.898677 4.024734 1.420502 16 17 18 19 20 16 C 0.000000 17 C 1.383396 0.000000 18 H 2.863069 2.863088 0.000000 19 H 1.081404 2.212272 3.563067 0.000000 20 H 2.212297 1.081401 3.563123 2.692483 0.000000 21 H 3.089294 3.089316 1.806994 4.046427 4.046457 22 O 1.392855 2.259525 2.074982 2.109938 3.257708 23 O 2.259501 1.392876 2.074943 3.257663 2.109964 21 22 23 21 H 0.000000 22 O 2.062523 0.000000 23 O 2.062517 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534265 0.9990208 0.9274014 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537768507698 -1.333672154877 2.771729257062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537768507698 -1.333672154877 2.771729257062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537768507698 -1.333672154877 2.771729257062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537768507698 -1.333672154877 2.771729257062 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537913795307 1.333568567314 2.771806735834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.537913795307 1.333568567314 2.771806735834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.537913795307 1.333568567314 2.771806735834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537913795307 1.333568567314 2.771806735834 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084188163305 2.582106889184 0.542285167542 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084188163305 2.582106889184 0.542285167542 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084188163305 2.582106889184 0.542285167542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084188163305 2.582106889184 0.542285167542 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.084165915072 -2.582121568959 0.542190681235 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.084165915072 -2.582121568959 0.542190681235 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.084165915072 -2.582121568959 0.542190681235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.084165915072 -2.582121568959 0.542190681235 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700073784585 -2.353398681305 4.346048760013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700073784585 -2.353398681305 4.346048760013 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700474016005 2.353317631467 4.346250960709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.700474016005 2.353317631467 4.346250960709 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.821801410310 4.621019319586 0.450497389815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.821801410310 4.621019319586 0.450497389815 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.821724698358 -4.621018925097 0.450297078845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.821724698358 -4.621018925097 0.450297078845 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.936048300293 -1.471767472503 -1.336633621590 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.936048300293 -1.471767472503 -1.336633621590 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.936048300293 -1.471767472503 -1.336633621590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.936048300293 -1.471767472503 -1.336633621590 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.558857136087 -2.214728450752 -3.237558271539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.558857136087 -2.214728450752 -3.237558271539 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.835323275899 -2.153576724211 -0.847886192937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.835323275899 -2.153576724211 -0.847886192937 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935492476581 1.471785225328 -1.337155186003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.935492476581 1.471785225328 -1.337155186003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.935492476581 1.471785225328 -1.337155186003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935492476581 1.471785225328 -1.337155186003 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.834807023218 2.154522647740 -0.849891192364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.834807023218 2.154522647740 -0.849891192364 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.556832871950 2.213927889448 -3.238121409927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.556832871950 2.213927889448 -3.238121409927 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889836467222 -0.000208229498 0.392025483811 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889836467222 -0.000208229498 0.392025483811 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889836467222 -0.000208229498 0.392025483811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889836467222 -0.000208229498 0.392025483811 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428326735441 -1.306876084412 -1.681782651131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428326735441 -1.306876084412 -1.681782651131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428326735441 -1.306876084412 -1.681782651131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428326735441 -1.306876084412 -1.681782651131 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428383644131 1.307363488913 -1.681370690834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428383644131 1.307363488913 -1.681370690834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428383644131 1.307363488913 -1.681370690834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428383644131 1.307363488913 -1.681370690834 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603829408116 -0.000083649784 -0.799133148435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603829408116 -0.000083649784 -0.799133148435 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851567099272 -2.543492030931 -3.203049982626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851567099272 -2.543492030931 -3.203049982626 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851616654312 2.544563456515 -3.202154252439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851616654312 2.544563456515 -3.202154252439 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.397231713323 -0.000578657919 2.395309039475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.397231713323 -0.000578657919 2.395309039475 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396136281185 -2.162020786515 -0.157159166023 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396136281185 -2.162020786515 -0.157159166023 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396136281185 -2.162020786515 -0.157159166023 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396136281185 -2.162020786515 -0.157159166023 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396342620087 2.161827563053 -0.156488313246 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.396342620087 2.161827563053 -0.156488313246 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.396342620087 2.161827563053 -0.156488313246 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396342620087 2.161827563053 -0.156488313246 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1417569003 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.31D-01 1.35D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.08D-02 3.70D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.73D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 3.70D-07 6.72D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.98D-10 2.38D-06. 58 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.54D-13 6.14D-08. 1 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 3.02D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 389 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05342 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56389 1.58416 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12432 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00089 -0.00039 0.00056 0.00021 0.00042 7 3PX 0.00008 -0.00005 0.00004 0.00015 0.00041 8 3PY 0.00026 -0.00012 -0.00012 0.00018 0.00110 9 3PZ -0.00028 0.00019 -0.00013 -0.00010 0.00054 10 4XX -0.00006 0.00007 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 17 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 18 2PX 0.00006 0.00002 -0.00004 -0.00009 0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 21 3S -0.00095 0.00021 0.00056 0.00021 -0.00042 22 3PX -0.00010 0.00001 0.00004 0.00015 -0.00041 23 3PY 0.00028 -0.00006 0.00012 -0.00018 0.00110 24 3PZ 0.00033 -0.00001 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 27 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 29 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00005 0.00008 -0.00040 0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00101 0.00026 -0.00054 0.00144 -0.00417 37 3PX -0.00008 -0.00012 -0.00018 0.00078 -0.00116 38 3PY -0.00042 -0.00008 0.00038 -0.00028 0.00133 39 3PZ -0.00023 -0.00022 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00002 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 47 2S 0.00007 -0.00012 0.00008 -0.00039 -0.00093 48 2PX -0.00001 0.00005 0.00004 -0.00006 -0.00005 49 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 50 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 51 3S -0.00066 0.00080 -0.00054 0.00142 0.00418 52 3PX -0.00001 -0.00015 -0.00018 0.00077 0.00117 53 3PY -0.00029 0.00031 -0.00038 0.00027 0.00133 54 3PZ 0.00005 -0.00032 -0.00029 -0.00005 0.00027 55 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 56 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 58 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 59 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 60 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 62 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 66 2S 0.00007 0.00002 -0.00012 -0.00011 0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 68 2S -0.00004 0.00005 -0.00012 -0.00010 -0.00006 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00008 0.00010 -0.00005 -0.00009 -0.00007 71 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 73 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00064 -0.00072 0.00003 0.00021 -0.00052 75 3PX 0.00034 -0.00032 0.00022 0.00030 0.00031 76 3PY 0.00017 0.00002 0.00017 -0.00004 -0.00019 77 3PZ 0.00009 -0.00015 0.00006 -0.00028 -0.00052 78 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 79 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 80 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 85 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 87 2S 0.00009 -0.00005 0.00011 0.00031 0.00036 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 89 2S 0.00013 0.00003 -0.00005 -0.00009 0.00007 90 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 91 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 92 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 93 3S -0.00094 -0.00020 0.00003 0.00021 0.00052 94 3PX -0.00047 -0.00005 0.00022 0.00031 -0.00031 95 3PY 0.00012 -0.00011 -0.00017 0.00004 -0.00019 96 3PZ -0.00016 -0.00007 0.00006 -0.00029 0.00052 97 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00005 98 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 99 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 101 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 102 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 104 2S -0.00010 0.00001 0.00011 0.00032 -0.00036 105 14 H 1S 0.00007 0.00001 -0.00002 -0.00003 0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00011 0.00035 0.04865 -0.00053 0.00000 109 2PX -0.00008 -0.00026 -0.00093 -0.00014 0.00000 110 2PY 0.00042 -0.00014 0.00000 0.00000 0.00006 111 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00087 -0.00263 -0.01346 0.00269 0.00001 113 3PX 0.00026 0.00078 0.00021 -0.00125 0.00000 114 3PY -0.00112 0.00037 0.00000 0.00000 0.00003 115 3PZ 0.00003 0.00010 0.00041 -0.00115 0.00000 116 4XX 0.00005 0.00014 -0.00874 0.00018 0.00000 117 4YY 0.00012 0.00036 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00018 0.00006 0.00000 0.00000 0.00004 120 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 121 4YZ -0.00006 0.00002 0.00000 0.00000 0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.70014 0.70426 123 2S -0.00007 0.00029 -0.00037 0.03450 0.03571 124 2PX -0.00016 0.00020 0.00006 0.00042 0.00032 125 2PY 0.00004 -0.00015 -0.00013 -0.00028 0.00006 126 2PZ -0.00012 0.00019 0.00003 0.00052 0.00061 127 3S 0.00114 -0.00176 0.00100 -0.00722 -0.01893 128 3PX 0.00090 -0.00069 0.00084 0.00005 0.00002 129 3PY -0.00029 0.00061 0.00051 0.00056 -0.00447 130 3PZ 0.00081 -0.00065 0.00071 -0.00059 -0.00249 131 4XX -0.00007 0.00008 0.00012 -0.00636 -0.00613 132 4YY -0.00014 0.00003 -0.00003 -0.00641 -0.00591 133 4ZZ -0.00006 0.00002 -0.00006 -0.00633 -0.00609 134 4XY 0.00001 -0.00007 0.00004 -0.00009 0.00004 135 4XZ -0.00004 0.00006 0.00017 0.00020 0.00020 136 4YZ 0.00000 -0.00008 -0.00001 0.00008 0.00001 137 17 C 1S 0.00001 0.00000 -0.00012 0.70392 -0.70048 138 2S 0.00023 0.00019 -0.00037 0.03470 -0.03553 139 2PX 0.00025 0.00007 0.00006 0.00042 -0.00032 140 2PY 0.00012 0.00009 0.00013 0.00028 0.00007 141 2PZ 0.00021 0.00008 0.00003 0.00052 -0.00061 142 3S -0.00196 -0.00074 0.00100 -0.00732 0.01889 143 3PX -0.00113 -0.00002 0.00084 0.00005 -0.00002 144 3PY -0.00060 -0.00032 -0.00051 -0.00054 -0.00447 145 3PZ -0.00104 -0.00005 0.00071 -0.00060 0.00249 146 4XX 0.00010 0.00002 0.00012 -0.00640 0.00609 147 4YY 0.00013 -0.00006 -0.00003 -0.00644 0.00588 148 4ZZ 0.00006 -0.00002 -0.00006 -0.00636 0.00606 149 4XY 0.00005 0.00005 -0.00004 0.00009 0.00004 150 4XZ 0.00007 0.00002 0.00017 0.00020 -0.00020 151 4YZ 0.00005 0.00006 0.00001 -0.00008 0.00001 152 18 H 1S 0.00004 0.00012 -0.00010 -0.00021 0.00000 153 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 154 19 H 1S 0.00002 0.00011 0.00006 -0.00027 -0.00008 155 2S 0.00009 0.00005 0.00031 0.00162 0.00089 156 20 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 157 2S -0.00004 0.00009 0.00031 0.00163 -0.00088 158 21 H 1S 0.00005 0.00016 -0.00017 -0.00001 0.00000 159 2S 0.00004 0.00013 0.00248 0.00023 0.00000 160 22 O 1S -0.44710 0.88632 -0.00006 -0.00003 -0.00013 161 2S -0.01153 0.02302 0.00005 0.00011 -0.00031 162 2PX 0.00007 -0.00011 -0.00010 0.00010 0.00007 163 2PY -0.00042 0.00077 0.00000 0.00004 -0.00003 164 2PZ 0.00014 -0.00028 -0.00005 0.00003 0.00003 165 3S -0.00616 0.01163 0.00094 -0.00009 0.00324 166 3PX 0.00019 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2PX 0.60644 140 2PY 0.75459 141 2PZ 0.64389 142 3S 0.48906 143 3PX 0.27373 144 3PY 0.17608 145 3PZ 0.24779 146 4XX -0.00674 147 4YY 0.00492 148 4ZZ -0.00147 149 4XY 0.01211 150 4XZ 0.01183 151 4YZ 0.01347 152 18 H 1S 0.54065 153 2S 0.33334 154 19 H 1S 0.52886 155 2S 0.31108 156 20 H 1S 0.52886 157 2S 0.31107 158 21 H 1S 0.54104 159 2S 0.30637 160 22 O 1S 1.99235 161 2S 0.89849 162 2PX 0.90460 163 2PY 0.96625 164 2PZ 1.04403 165 3S 1.01131 166 3PX 0.48631 167 3PY 0.56111 168 3PZ 0.60066 169 4XX 0.00299 170 4YY -0.00142 171 4ZZ -0.00756 172 4XY 0.00877 173 4XZ 0.00462 174 4YZ 0.00584 175 23 O 1S 1.99235 176 2S 0.89849 177 2PX 0.90460 178 2PY 0.96625 179 2PZ 1.04403 180 3S 1.01131 181 3PX 0.48632 182 3PY 0.56109 183 3PZ 0.60068 184 4XX 0.00299 185 4YY -0.00142 186 4ZZ -0.00756 187 4XY 0.00877 188 4XZ 0.00462 189 4YZ 0.00583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.863759 0.513824 -0.040447 0.567566 0.366954 -0.050070 2 C 0.513824 4.863705 0.567585 -0.040456 -0.050069 0.366953 3 C -0.040447 0.567585 4.996738 -0.023077 0.005862 -0.049076 4 C 0.567566 -0.040456 -0.023077 4.996738 -0.049076 0.005863 5 H 0.366954 -0.050069 0.005862 -0.049076 0.612031 -0.007056 6 H -0.050070 0.366953 -0.049076 0.005863 -0.007056 0.612032 7 H 0.007059 -0.038389 0.361726 0.000197 -0.000146 -0.007911 8 H -0.038392 0.007059 0.000197 0.361730 -0.007911 -0.000146 9 C -0.024798 -0.030113 -0.035094 0.371236 0.005622 -0.000116 10 H 0.003491 0.000899 0.001631 -0.037696 -0.000185 0.000016 11 H -0.005812 0.001829 0.002202 -0.034297 -0.000064 -0.000002 12 C -0.030123 -0.024795 0.371244 -0.035086 -0.000116 0.005622 13 H 0.001825 -0.005801 -0.034283 0.002208 -0.000002 -0.000064 14 H 0.000900 0.003488 -0.037720 0.001626 0.000016 -0.000185 15 C 0.002093 0.002093 0.001061 0.001062 0.000109 0.000109 16 C -0.014272 -0.027132 -0.005100 0.108653 0.000047 0.000247 17 C -0.027136 -0.014279 0.108665 -0.005090 0.000247 0.000046 18 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000242 0.001155 0.001567 -0.025377 -0.000105 0.000012 20 H 0.001156 -0.000242 -0.025393 0.001566 0.000012 -0.000105 21 H -0.000026 -0.000027 0.000223 0.000223 0.000088 0.000087 22 O 0.001625 0.002493 -0.000063 -0.020438 0.000455 -0.000013 23 O 0.002495 0.001625 -0.020437 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038392 -0.024798 0.003491 -0.005812 -0.030123 2 C -0.038389 0.007059 -0.030113 0.000899 0.001829 -0.024795 3 C 0.361726 0.000197 -0.035094 0.001631 0.002202 0.371244 4 C 0.000197 0.361730 0.371236 -0.037696 -0.034297 -0.035086 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610156 -0.000003 0.005215 -0.000165 -0.000109 -0.053194 8 H -0.000003 0.610152 -0.053191 -0.001215 -0.000540 0.005215 9 C 0.005215 -0.053191 5.075066 0.356918 0.368648 0.329144 10 H -0.000165 -0.001215 0.356918 0.625220 -0.043447 -0.028744 11 H -0.000109 -0.000540 0.368648 -0.043447 0.601471 -0.035157 12 C -0.053194 0.005215 0.329144 -0.028744 -0.035157 5.075104 13 H -0.000544 -0.000109 -0.035150 0.004709 -0.010679 0.368640 14 H -0.001208 -0.000165 -0.028743 -0.011487 0.004713 0.356901 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000945 -0.008922 -0.016326 -0.005282 0.002106 -0.008676 17 C -0.008927 0.000944 -0.008675 0.000463 0.000388 -0.016331 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000045 0.000007 -0.002061 0.007904 -0.000275 0.000177 20 H 0.000007 -0.000045 0.000178 -0.000510 0.000014 -0.002071 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000014 0.000694 0.000367 0.000142 -0.000024 0.000171 23 O 0.000694 -0.000014 0.000172 -0.000004 -0.000001 0.000366 13 14 15 16 17 18 1 C 0.001825 0.000900 0.002093 -0.014272 -0.027136 0.000173 2 C -0.005801 0.003488 0.002093 -0.027132 -0.014279 0.000173 3 C -0.034283 -0.037720 0.001061 -0.005100 0.108665 -0.000104 4 C 0.002208 0.001626 0.001062 0.108653 -0.005090 -0.000104 5 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000002 6 H -0.000064 -0.000185 0.000109 0.000247 0.000046 0.000002 7 H -0.000544 -0.001208 -0.000074 0.000945 -0.008927 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.008922 0.000944 0.000000 9 C -0.035150 -0.028743 0.000003 -0.016326 -0.008675 0.000003 10 H 0.004709 -0.011487 -0.000011 -0.005282 0.000463 0.000001 11 H -0.010679 0.004713 0.000000 0.002106 0.000388 0.000000 12 C 0.368640 0.356901 0.000003 -0.008676 -0.016331 0.000003 13 H 0.601468 -0.043452 0.000000 0.000388 0.002107 0.000000 14 H -0.043452 0.625271 -0.000011 0.000464 -0.005294 0.000001 15 C 0.000000 -0.000011 4.653411 -0.062517 -0.062517 0.344920 16 C 0.000388 0.000464 -0.062517 4.925816 0.511397 0.005054 17 C 0.002107 -0.005294 -0.062517 0.511397 4.925844 0.005053 18 H 0.000000 0.000001 0.344920 0.005054 0.005053 0.685967 19 H 0.000014 -0.000511 0.005512 0.363416 -0.045553 0.000722 20 H -0.000275 0.007921 0.005511 -0.045550 0.363405 0.000722 21 H 0.000000 -0.000001 0.370049 0.005087 0.005087 -0.067639 22 O -0.000001 -0.000004 0.265665 0.232654 -0.040899 -0.050475 23 O -0.000024 0.000142 0.265680 -0.040901 0.232646 -0.050481 19 20 21 22 23 1 C -0.000242 0.001156 -0.000026 0.001625 0.002495 2 C 0.001155 -0.000242 -0.000027 0.002493 0.001625 3 C 0.001567 -0.025393 0.000223 -0.000063 -0.020437 4 C -0.025377 0.001566 0.000223 -0.020438 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000087 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002061 0.000178 -0.000003 0.000367 0.000172 10 H 0.007904 -0.000510 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000177 -0.002071 -0.000003 0.000171 0.000366 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000511 0.007921 -0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.370049 0.265665 0.265680 16 C 0.363416 -0.045550 0.005087 0.232654 -0.040901 17 C -0.045553 0.363405 0.005087 -0.040899 0.232646 18 H 0.000722 0.000722 -0.067639 -0.050475 -0.050481 19 H 0.566954 -0.000241 -0.000316 -0.034870 0.002095 20 H -0.000241 0.566951 -0.000316 0.002095 -0.034864 21 H -0.000316 -0.000316 0.603047 -0.034075 -0.034075 22 O -0.034870 0.002095 -0.034075 8.198870 -0.046021 23 O 0.002095 -0.034864 -0.034075 -0.046021 8.198868 Mulliken charges: 1 1 C -0.101602 2 C -0.101578 3 C -0.147909 4 C -0.147906 5 H 0.123300 6 H 0.123300 7 H 0.124727 8 H 0.124724 9 C -0.278300 10 H 0.127354 11 H 0.149034 12 C -0.278295 13 H 0.149024 14 H 0.127338 15 C 0.207920 16 C 0.078405 17 C 0.078410 18 H 0.126009 19 H 0.160063 20 H 0.160074 21 H 0.152584 22 O -0.478335 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021698 2 C 0.021722 3 C -0.023183 4 C -0.023181 9 C -0.001913 12 C -0.001933 15 C 0.486513 16 C 0.238468 17 C 0.238484 22 O -0.478335 23 O -0.478340 APT charges: 1 1 C -0.457291 2 C -0.457297 3 C -0.547909 4 C -0.547915 5 H 0.484415 6 H 0.484443 7 H 0.474783 8 H 0.474789 9 C -0.929035 10 H 0.388776 11 H 0.582088 12 C -0.928894 13 H 0.582168 14 H 0.388566 15 C -0.634951 16 C -0.367731 17 C -0.367671 18 H 0.553510 19 H 0.471988 20 H 0.471960 21 H 0.467274 22 O -0.293038 23 O -0.293031 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.027124 2 C 0.027146 3 C -0.073126 4 C -0.073126 9 C 0.041830 12 C 0.041840 15 C 0.385834 16 C 0.104257 17 C 0.104290 22 O -0.293038 23 O -0.293031 Electronic spatial extent (au): = 1485.1985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0003 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0005 XZ= 2.8237 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0005 XZ= 2.8237 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7734 YYY= 0.0024 ZZZ= -0.9007 XYY= -4.0794 XXY= -0.0016 XXZ= 0.4490 XZZ= 11.0201 YZZ= -0.0014 YYZ= -2.8066 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9320 YYYY= -453.5184 ZZZZ= -374.8186 XXXY= -0.0087 XXXZ= 18.8652 YYYX= 0.0006 YYYZ= -0.0008 ZZZX= 10.3949 ZZZY= 0.0073 XXYY= -281.2298 XXZZ= -255.2332 YYZZ= -134.5007 XXYZ= -0.0046 YYXZ= 1.1857 ZZXY= -0.0003 N-N= 6.491417569003D+02 E-N=-2.463391290403D+03 KE= 4.958692715784D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026222 2 O -19.168143 29.026397 3 O -10.286019 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185786 15.881678 7 O -10.185615 15.887771 8 O -10.184999 15.890988 9 O -10.184982 15.885424 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102111 2.290461 13 O -1.006403 2.783781 14 O -0.830583 1.393775 15 O -0.761096 1.732925 16 O -0.735993 1.473515 17 O -0.729960 1.511911 18 O -0.641462 1.871426 19 O -0.607847 1.695759 20 O -0.606734 1.506119 21 O -0.585295 1.405902 22 O -0.528808 1.344204 23 O -0.500671 1.235693 24 O -0.494694 0.988502 25 O -0.470844 1.372456 26 O -0.453093 1.129666 27 O -0.451443 1.558059 28 O -0.439883 1.455859 29 O -0.408474 1.373777 30 O -0.397521 1.222883 31 O -0.388482 1.335093 32 O -0.379527 1.738235 33 O -0.362685 1.577701 34 O -0.351212 2.029768 35 O -0.345824 1.372106 36 O -0.328490 2.080057 37 O -0.322521 1.474964 38 O -0.317249 1.376135 39 O -0.274651 1.485705 40 O -0.196483 1.364409 41 O -0.190520 1.731251 42 V -0.004623 1.485904 43 V 0.015430 1.609517 44 V 0.081001 0.915252 45 V 0.109305 1.687679 46 V 0.112675 1.183792 47 V 0.119658 0.934103 48 V 0.130575 1.027764 49 V 0.133830 1.168457 50 V 0.145670 1.769741 51 V 0.154505 1.476377 52 V 0.169648 1.340548 53 V 0.171647 1.166187 54 V 0.175194 1.480480 55 V 0.180017 1.673848 56 V 0.197235 1.280025 57 V 0.202998 1.210226 58 V 0.212514 2.247413 59 V 0.242897 1.377384 60 V 0.243184 1.426356 61 V 0.247893 1.298401 62 V 0.305768 1.659874 63 V 0.317433 1.461571 64 V 0.328666 1.784548 65 V 0.375848 2.420431 66 V 0.435524 1.974845 67 V 0.470781 1.836078 68 V 0.482680 1.849483 69 V 0.487324 1.723677 70 V 0.505736 1.943740 71 V 0.530411 2.088541 72 V 0.534107 2.109263 73 V 0.546824 2.682790 74 V 0.570173 2.010547 75 V 0.573645 2.105253 76 V 0.582490 1.893097 77 V 0.582917 2.332900 78 V 0.605970 2.037499 79 V 0.626452 1.941508 80 V 0.646686 2.544727 81 V 0.651717 2.585712 82 V 0.680280 2.396432 83 V 0.691769 2.207389 84 V 0.725480 2.419991 85 V 0.738151 2.502915 86 V 0.747074 2.102209 87 V 0.763051 2.595434 88 V 0.804862 2.689989 89 V 0.813008 2.493172 90 V 0.824743 2.636373 91 V 0.835673 2.550295 92 V 0.847821 2.543999 93 V 0.849115 2.717462 94 V 0.859130 2.467520 95 V 0.866605 2.758908 96 V 0.882312 2.477221 97 V 0.888052 2.763374 98 V 0.891084 2.716591 99 V 0.897255 2.421002 100 V 0.904022 2.640315 101 V 0.919493 2.645910 102 V 0.950561 2.581731 103 V 0.962271 2.723146 104 V 0.973373 2.502493 105 V 0.985602 2.702265 106 V 1.011336 2.626605 107 V 1.053424 2.444098 108 V 1.076131 2.863394 109 V 1.120400 2.670344 110 V 1.129680 2.448677 111 V 1.140311 2.491353 112 V 1.148115 2.912417 113 V 1.199599 2.731428 114 V 1.202987 2.410106 115 V 1.251522 2.443007 116 V 1.289943 2.614773 117 V 1.314303 3.088062 118 V 1.329325 2.513714 119 V 1.399909 2.550933 120 V 1.415035 2.593757 121 V 1.441388 2.613842 122 V 1.462963 2.614731 123 V 1.486720 2.665737 124 V 1.533128 2.751240 125 V 1.563891 2.815439 126 V 1.584156 2.784712 127 V 1.628982 2.826447 128 V 1.644037 2.794683 129 V 1.679818 2.875018 130 V 1.732445 2.883936 131 V 1.746847 2.873361 132 V 1.759794 3.108717 133 V 1.792170 3.008140 134 V 1.857992 3.081148 135 V 1.870880 3.167636 136 V 1.893829 3.375180 137 V 1.898626 3.265976 138 V 1.944159 3.272819 139 V 1.961288 3.454063 140 V 1.963139 3.440059 141 V 1.988867 3.731177 142 V 2.013182 3.677497 143 V 2.015461 3.676431 144 V 2.023227 3.500469 145 V 2.059281 3.569031 146 V 2.077817 3.498457 147 V 2.098768 3.469631 148 V 2.113552 3.535485 149 V 2.181197 3.674510 150 V 2.183686 3.631480 151 V 2.237852 3.551346 152 V 2.261894 3.625824 153 V 2.278259 3.581042 154 V 2.279623 3.533967 155 V 2.316277 3.724486 156 V 2.318618 3.591501 157 V 2.372396 3.754115 158 V 2.414592 3.847210 159 V 2.448612 3.809417 160 V 2.459888 3.794912 161 V 2.464059 3.874369 162 V 2.482322 3.840136 163 V 2.510879 4.035230 164 V 2.550388 3.953462 165 V 2.590764 4.382805 166 V 2.633654 4.414830 167 V 2.648744 4.252932 168 V 2.674129 4.230533 169 V 2.691909 4.389548 170 V 2.701520 4.314780 171 V 2.754773 4.306897 172 V 2.767557 4.287529 173 V 2.803446 4.638557 174 V 2.888697 4.501880 175 V 2.896767 4.660109 176 V 2.943394 4.756902 177 V 3.132752 4.935534 178 V 3.137585 4.878368 179 V 4.011843 10.923768 180 V 4.124323 10.774150 181 V 4.127724 10.127388 182 V 4.223108 10.317881 183 V 4.288372 10.231855 184 V 4.360758 10.435607 185 V 4.379890 10.329627 186 V 4.448619 10.394593 187 V 4.508999 10.502714 188 V 4.603243 10.567439 189 V 4.870942 11.529608 Total kinetic energy from orbitals= 4.958692715784D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 162.475 0.001 176.001 -16.890 0.000 166.124 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 0.000003039 0.000000010 -0.000003388 2 6 -0.000001430 0.000000391 -0.000000334 3 6 -0.000003073 0.000001170 -0.000000067 4 6 -0.000003631 -0.000001637 0.000006598 5 1 -0.000000864 -0.000000252 0.000000149 6 1 -0.000000389 -0.000000889 -0.000000941 7 1 -0.000002027 0.000000314 0.000002117 8 1 0.000000759 -0.000000178 -0.000000637 9 6 0.000000906 0.000001300 -0.000001366 10 1 0.000002693 0.000000889 -0.000001361 11 1 0.000000583 -0.000000590 -0.000002868 12 6 0.000002114 0.000001523 -0.000002195 13 1 0.000000099 -0.000000187 0.000000026 14 1 -0.000000283 0.000000137 -0.000001214 15 6 -0.000004944 -0.000012936 0.000002617 16 6 -0.000005799 0.000002961 -0.000008740 17 6 0.000016042 -0.000006571 0.000002858 18 1 0.000001539 -0.000001787 0.000002553 19 1 -0.000003797 -0.000001114 0.000002765 20 1 0.000004466 -0.000001304 -0.000001615 21 1 -0.000000568 0.000001209 0.000001983 22 8 0.000009695 0.000009000 0.000003009 23 8 -0.000015131 0.000008540 0.000000052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016042 RMS 0.000004373 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009558 RMS 0.000001600 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00321 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01456 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13156 0.14698 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32655 Eigenvalues --- 0.32770 0.33124 0.34548 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40530 Eigenvalues --- 0.42061 0.42958 0.43983 Eigenvectors required to have negative eigenvalues: R11 R8 D83 D81 D96 1 0.54417 0.54417 0.15999 -0.15997 -0.14213 D90 D12 D6 D17 D37 1 0.14212 -0.12527 0.12527 0.11900 -0.11898 RFO step: Lambda0=7.601587537D-10 Lambda=-1.34433321D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022778 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R8 4.34831 0.00000 0.00000 0.00002 0.00002 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34855 0.00000 0.00000 -0.00023 -0.00023 4.34832 R12 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42280 0.00000 0.00000 -0.00081 -0.00081 4.42199 R16 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 4.42098 0.00000 0.00000 0.00101 0.00101 4.42199 R19 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R21 2.68443 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R22 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R23 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R26 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A8 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A11 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A12 1.64384 0.00000 0.00000 0.00010 0.00010 1.64394 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A15 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A16 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A17 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A18 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64394 A19 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A20 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.77286 0.00000 0.00000 0.00026 0.00026 1.77312 A26 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A27 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A28 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A29 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A30 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A31 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A32 1.77339 0.00000 0.00000 -0.00027 -0.00027 1.77312 A33 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A37 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A38 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A39 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A40 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A41 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A42 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A43 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A46 1.54588 0.00000 0.00000 0.00017 0.00017 1.54605 A47 1.78497 0.00000 0.00000 -0.00013 -0.00013 1.78483 A48 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A49 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A50 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A51 1.81550 0.00000 0.00000 -0.00009 -0.00009 1.81541 A52 1.81544 0.00000 0.00000 -0.00004 -0.00004 1.81541 A53 1.84716 0.00000 0.00000 0.00005 0.00005 1.84721 A54 1.84720 0.00000 0.00000 0.00002 0.00002 1.84721 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.89309 0.00000 0.00000 0.00010 0.00010 -2.89298 D3 2.89288 0.00000 0.00000 0.00010 0.00010 2.89298 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D6 -0.58101 0.00000 0.00000 0.00005 0.00005 -0.58096 D7 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D8 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D9 2.81012 0.00000 0.00000 0.00006 0.00006 2.81018 D10 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D11 -2.98717 0.00000 0.00000 -0.00007 -0.00007 -2.98724 D12 0.58090 0.00000 0.00000 0.00006 0.00006 0.58096 D13 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D14 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D15 -2.81025 0.00000 0.00000 0.00007 0.00007 -2.81018 D16 1.73971 0.00000 0.00000 -0.00002 -0.00002 1.73970 D17 -0.55007 0.00000 0.00000 -0.00041 -0.00041 -0.55048 D18 1.55853 0.00000 0.00000 -0.00045 -0.00045 1.55809 D19 -2.72500 0.00000 0.00000 -0.00043 -0.00043 -2.72543 D20 3.00562 0.00000 0.00000 -0.00028 -0.00028 3.00534 D21 -1.16897 0.00000 0.00000 -0.00031 -0.00031 -1.16928 D22 0.83068 0.00000 0.00000 -0.00030 -0.00030 0.83039 D23 1.21381 0.00000 0.00000 -0.00039 -0.00039 1.21342 D24 -2.96077 0.00000 0.00000 -0.00043 -0.00043 -2.96120 D25 -0.96112 0.00000 0.00000 -0.00041 -0.00041 -0.96153 D26 0.99665 0.00000 0.00000 -0.00014 -0.00014 0.99651 D27 -3.03975 0.00000 0.00000 -0.00012 -0.00012 -3.03987 D28 -1.00134 0.00000 0.00000 -0.00011 -0.00011 -1.00145 D29 3.11080 0.00000 0.00000 -0.00015 -0.00015 3.11066 D30 -0.92559 0.00000 0.00000 -0.00013 -0.00013 -0.92572 D31 1.11282 0.00000 0.00000 -0.00012 -0.00012 1.11270 D32 -1.12696 0.00000 0.00000 -0.00010 -0.00010 -1.12706 D33 1.11983 0.00000 0.00000 -0.00008 -0.00008 1.11975 D34 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D35 2.72586 0.00000 0.00000 -0.00044 -0.00044 2.72542 D36 -1.55764 0.00000 0.00000 -0.00045 -0.00045 -1.55809 D37 0.55088 0.00000 0.00000 -0.00040 -0.00040 0.55047 D38 -0.83003 0.00000 0.00000 -0.00037 -0.00037 -0.83039 D39 1.16965 0.00000 0.00000 -0.00037 -0.00037 1.16928 D40 -3.00501 0.00000 0.00000 -0.00033 -0.00033 -3.00534 D41 0.96193 0.00000 0.00000 -0.00040 -0.00040 0.96153 D42 2.96161 0.00000 0.00000 -0.00041 -0.00041 2.96120 D43 -1.21306 0.00000 0.00000 -0.00037 -0.00037 -1.21342 D44 -0.99636 0.00000 0.00000 -0.00015 -0.00015 -0.99651 D45 3.04002 0.00000 0.00000 -0.00015 -0.00015 3.03987 D46 1.00160 0.00000 0.00000 -0.00015 -0.00015 1.00145 D47 -3.11052 0.00000 0.00000 -0.00014 -0.00014 -3.11066 D48 0.92586 0.00000 0.00000 -0.00014 -0.00014 0.92572 D49 -1.11256 0.00000 0.00000 -0.00014 -0.00014 -1.11270 D50 1.12717 0.00000 0.00000 -0.00011 -0.00011 1.12706 D51 -1.11964 0.00000 0.00000 -0.00011 -0.00011 -1.11975 D52 3.12512 0.00000 0.00000 -0.00010 -0.00010 3.12502 D53 -0.62018 0.00000 0.00000 0.00038 0.00038 -0.61980 D54 -2.64991 0.00000 0.00000 0.00035 0.00035 -2.64956 D55 1.57336 0.00000 0.00000 0.00035 0.00035 1.57371 D56 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D57 -2.09791 0.00000 0.00000 0.00059 0.00059 -2.09732 D58 2.16675 0.00000 0.00000 0.00057 0.00057 2.16732 D59 -2.16791 0.00000 0.00000 0.00059 0.00059 -2.16732 D60 2.01791 0.00000 0.00000 0.00064 0.00064 2.01855 D61 -0.00062 0.00000 0.00000 0.00063 0.00063 0.00000 D62 2.09672 0.00000 0.00000 0.00060 0.00060 2.09732 D63 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D64 -2.01918 0.00000 0.00000 0.00064 0.00064 -2.01855 D65 -0.34100 0.00000 0.00000 -0.00050 -0.00050 -0.34149 D66 0.61943 0.00000 0.00000 0.00037 0.00037 0.61980 D67 -1.57406 0.00000 0.00000 0.00035 0.00035 -1.57371 D68 2.64921 0.00000 0.00000 0.00035 0.00035 2.64956 D69 0.34207 0.00000 0.00000 -0.00058 -0.00058 0.34149 D70 -1.78297 0.00000 0.00000 -0.00028 -0.00028 -1.78325 D71 2.37630 0.00000 0.00000 -0.00026 -0.00026 2.37604 D72 0.30170 0.00000 0.00000 -0.00026 -0.00026 0.30144 D73 1.78299 0.00000 0.00000 0.00026 0.00026 1.78325 D74 -2.37626 0.00000 0.00000 0.00023 0.00023 -2.37604 D75 -0.30169 0.00000 0.00000 0.00025 0.00025 -0.30144 D76 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D77 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D78 1.91792 0.00000 0.00000 0.00002 0.00002 1.91794 D79 1.77271 0.00000 0.00000 0.00014 0.00014 1.77285 D80 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D81 -2.59239 0.00000 0.00000 0.00000 0.00000 -2.59239 D82 -1.91805 0.00000 0.00000 0.00011 0.00011 -1.91794 D83 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59240 D84 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D85 0.64732 0.00000 0.00000 0.00025 0.00025 0.64757 D86 -1.28066 0.00000 0.00000 0.00025 0.00025 -1.28041 D87 2.44504 0.00000 0.00000 0.00029 0.00029 2.44533 D88 -2.16080 0.00000 0.00000 0.00014 0.00014 -2.16065 D89 -0.18735 0.00000 0.00000 0.00018 0.00018 -0.18717 D90 2.47158 0.00000 0.00000 0.00016 0.00016 2.47174 D91 -0.64786 0.00000 0.00000 0.00029 0.00029 -0.64757 D92 1.28001 0.00000 0.00000 0.00040 0.00040 1.28041 D93 -2.44568 0.00000 0.00000 0.00035 0.00035 -2.44533 D94 2.16085 0.00000 0.00000 -0.00020 -0.00020 2.16065 D95 0.18730 0.00000 0.00000 -0.00014 -0.00014 0.18717 D96 -2.47166 0.00000 0.00000 -0.00008 -0.00008 -2.47174 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-6.341587D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,19) 2.3404 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3395 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7616 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7623 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0014 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6719 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.318 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9476 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4774 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1849 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0012 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6656 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3168 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9495 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4805 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1941 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1667 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0556 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3245 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9631 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1834 -DE/DX = 0.0 ! ! A25 A(9,10,19) 101.5772 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8255 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.0601 -DE/DX = 0.0 ! ! A28 A(3,12,14) 110.1632 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1846 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.963 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3227 -DE/DX = 0.0 ! ! A32 A(12,14,20) 101.6079 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5847 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8904 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8899 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.56 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.5622 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A39 A(4,16,17) 107.0493 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.584 -DE/DX = 0.0 ! ! A41 A(4,16,22) 102.2608 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.247 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9523 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4617 -DE/DX = 0.0 ! ! A45 A(3,17,16) 107.0509 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.5726 -DE/DX = 0.0 ! ! A47 A(3,17,23) 102.271 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2499 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9494 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4625 -DE/DX = 0.0 ! ! A51 A(10,19,16) 104.0206 -DE/DX = 0.0 ! ! A52 A(14,20,17) 104.0173 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8345 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8365 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0066 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7617 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.75 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0051 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1576 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2896 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0252 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4552 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.008 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6772 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1524 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2831 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4512 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0157 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6782 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5165 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2974 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1309 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2092 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.977 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5947 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.5465 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6397 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.068 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.1036 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1646 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.3725 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2358 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0323 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7597 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5702 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1616 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0463 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1805 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2464 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.563 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.557 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 67.0162 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1745 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1144 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6876 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.5031 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0871 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1802 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3872 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2196 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0478 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7452 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5818 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1508 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0562 -DE/DX = 0.0 ! ! D53 D(4,9,10,19) -35.5336 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) -151.8288 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) 90.147 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0308 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -120.2012 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 124.1453 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -124.2119 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 115.6177 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0357 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 120.1331 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0373 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -115.6907 -DE/DX = 0.0 ! ! D65 D(9,10,19,16) -19.5376 -DE/DX = 0.0 ! ! D66 D(3,12,14,20) 35.4906 -DE/DX = 0.0 ! ! D67 D(9,12,14,20) -90.1872 -DE/DX = 0.0 ! ! D68 D(13,12,14,20) 151.7884 -DE/DX = 0.0 ! ! D69 D(12,14,20,17) 19.5989 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -102.1565 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 136.1521 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) 17.2862 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 102.1576 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -136.1498 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) -17.2854 -DE/DX = 0.0 ! ! D76 D(4,16,17,3) -0.0094 -DE/DX = 0.0 ! ! D77 D(4,16,17,20) -101.5749 -DE/DX = 0.0 ! ! D78 D(4,16,17,23) 109.8888 -DE/DX = 0.0 ! ! D79 D(19,16,17,3) 101.5688 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) 0.0032 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) -148.5331 -DE/DX = 0.0 ! ! D82 D(22,16,17,3) -109.8964 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) 148.5381 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0018 -DE/DX = 0.0 ! ! D85 D(4,16,19,10) 37.0886 -DE/DX = 0.0 ! ! D86 D(17,16,19,10) -73.3765 -DE/DX = 0.0 ! ! D87 D(22,16,19,10) 140.0905 -DE/DX = 0.0 ! ! D88 D(4,16,22,15) -123.8045 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) -10.7341 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) 141.6113 -DE/DX = 0.0 ! ! D91 D(3,17,20,14) -37.1195 -DE/DX = 0.0 ! ! D92 D(16,17,20,14) 73.3393 -DE/DX = 0.0 ! ! D93 D(23,17,20,14) -140.1272 -DE/DX = 0.0 ! ! D94 D(3,17,23,15) 123.8076 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) 10.7317 -DE/DX = 0.0 ! ! D96 D(20,17,23,15) -141.6159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401924 1.382766 0.000000 4 C 1.382765 2.401917 2.732792 0.000000 5 H 1.087077 2.167298 3.377776 2.145444 0.000000 6 H 2.167307 1.087078 2.145431 3.377794 2.490687 7 H 3.385375 2.134914 1.088927 3.814574 4.268860 8 H 2.134909 3.385372 3.814570 1.088926 2.458088 9 C 2.518431 2.922488 2.559469 1.514625 3.491835 10 H 3.387255 3.844722 3.324627 2.155785 4.289371 11 H 3.004815 3.499382 3.280484 2.129052 3.866532 12 C 2.922601 2.518520 1.514634 2.559463 4.009151 13 H 3.500105 3.005333 2.129116 3.280941 4.542444 14 H 3.844479 3.387160 2.155753 3.324210 4.922804 15 C 3.694977 3.695093 3.936166 3.936080 3.831291 16 C 2.831578 3.157596 3.012521 2.301155 3.427829 17 C 3.157518 2.831489 2.301025 3.012609 3.898039 18 H 4.757157 4.757248 4.848510 4.848469 4.889036 19 H 3.464821 3.975531 3.701138 2.518286 4.079562 20 H 3.975426 3.464578 2.517971 3.701285 4.831859 21 H 3.742337 3.742519 4.301518 4.301326 3.609217 22 O 3.067766 3.555458 3.853556 2.932009 3.222965 23 O 3.555284 3.067759 2.932097 3.853529 4.010616 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.268890 4.890676 0.000000 9 C 4.009033 3.541375 2.218841 0.000000 10 H 4.923099 4.211751 2.504979 1.098317 0.000000 11 H 4.541618 4.223130 2.586076 1.098726 1.746812 12 C 3.491910 2.218829 3.541349 1.557661 2.203804 13 H 3.867007 2.585876 4.223593 2.181352 2.897034 14 H 4.289304 2.505101 4.211251 2.203806 2.343544 15 C 3.831570 4.312234 4.312075 4.822485 5.005088 16 C 3.898208 3.751187 2.703062 2.845913 2.805969 17 C 3.427756 2.702893 3.751300 3.202267 3.334212 18 H 4.889274 5.128036 5.127945 5.638750 5.653306 19 H 4.832043 4.484774 2.635789 2.777720 2.340442 20 H 4.079266 2.635318 4.484999 3.451145 3.433720 21 H 3.609633 4.651221 4.650889 5.375823 5.720089 22 O 4.010982 4.540012 3.069308 3.946844 4.025351 23 O 3.222999 3.069460 4.539940 4.375234 4.644176 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279748 1.098722 0.000000 14 H 2.897449 1.098324 1.746793 0.000000 15 C 5.825840 4.822290 5.825835 5.004198 0.000000 16 C 3.894863 3.201862 4.280335 3.332979 2.244492 17 C 4.280590 2.845610 3.894506 2.805024 2.244508 18 H 6.680481 5.638486 6.680316 5.652286 1.104527 19 H 3.757282 3.450623 4.500070 3.432246 3.161827 20 H 4.500504 2.777323 3.756545 2.339480 3.161860 21 H 6.290847 5.375745 6.291080 5.719396 1.093567 22 O 4.898736 4.374914 5.404937 4.643060 1.420540 23 O 5.404980 3.946752 4.898677 4.024734 1.420502 16 17 18 19 20 16 C 0.000000 17 C 1.383396 0.000000 18 H 2.863069 2.863088 0.000000 19 H 1.081404 2.212272 3.563067 0.000000 20 H 2.212297 1.081401 3.563123 2.692483 0.000000 21 H 3.089294 3.089316 1.806994 4.046427 4.046457 22 O 1.392855 2.259525 2.074982 2.109938 3.257708 23 O 2.259501 1.392876 2.074943 3.257663 2.109964 21 22 23 21 H 0.000000 22 O 2.062523 0.000000 23 O 2.062517 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534265 0.9990208 0.9274014 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RB3LYP|6-31G(d)|C9H12O2|CH3114|08-M ar-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||ENDOTS_optfreq_ts_b31g_ MOs||0,1|C,-0.813752,-0.705749,1.466736|C,-0.813829,0.705694,1.466777| C,-1.102905,1.366392,0.286965|C,-1.102893,-1.3664,0.286915|H,-0.370463 ,-1.245365,2.29983|H,-0.370675,1.245322,2.299937|H,-0.964056,2.445338, 0.238393|H,-0.964015,-2.445338,0.238287|C,-2.082867,-0.778826,-0.70731 6|H,-1.883266,-1.171984,-1.713242|H,-3.08792,-1.139624,-0.448682|C,-2. 082573,0.778835,-0.707592|H,-3.087647,1.140124,-0.449743|H,-1.882195,1 .17156,-1.71354|C,2.58759,-0.00011,0.207451|C,0.755838,-0.691569,-0.88 9961|C,0.755868,0.691827,-0.889743|H,3.494596,-0.000044,-0.422883|H,0. 45063,-1.345958,-1.694981|H,0.450656,1.346525,-1.694507|H,2.856092,-0. 000306,1.267543|O,1.797158,-1.144092,-0.083165|O,1.797267,1.14399,-0.0 8281||Version=EM64W-G09RevD.01|State=1-A|HF=-500.4905865|RMSD=3.991e-0 09|RMSF=4.373e-006|Dipole=-0.0502368,0.0001147,-0.4265546|Polar=0.,0., 0.,0.,0.,0.|Quadrupole=0.3303357,-1.7112771,1.3809414,-0.0003548,2.099 3155,-0.0005606|PG=C01 [X(C9H12O2)]||@ REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE. Job cpu time: 0 days 0 hours 12 minutes 54.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 18:16:13 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\optfreqpm6\ENDOTS_optfreq_ts_b31g_MOs.chk" -------------------------- ENDOTS_optfreq_ts_b31g_MOs -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.813752,-0.705749,1.466736 C,0,-0.813829,0.705694,1.466777 C,0,-1.102905,1.366392,0.286965 C,0,-1.102893,-1.3664,0.286915 H,0,-0.370463,-1.245365,2.29983 H,0,-0.370675,1.245322,2.299937 H,0,-0.964056,2.445338,0.238393 H,0,-0.964015,-2.445338,0.238287 C,0,-2.082867,-0.778826,-0.707316 H,0,-1.883266,-1.171984,-1.713242 H,0,-3.08792,-1.139624,-0.448682 C,0,-2.082573,0.778835,-0.707592 H,0,-3.087647,1.140124,-0.449743 H,0,-1.882195,1.17156,-1.71354 C,0,2.58759,-0.00011,0.207451 C,0,0.755838,-0.691569,-0.889961 C,0,0.755868,0.691827,-0.889743 H,0,3.494596,-0.000044,-0.422883 H,0,0.45063,-1.345958,-1.694981 H,0,0.450656,1.346525,-1.694507 H,0,2.856092,-0.000306,1.267543 O,0,1.797158,-1.144092,-0.083165 O,0,1.797267,1.14399,-0.08281 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3828 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3828 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0871 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0889 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.5146 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.301 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0889 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.5146 calculate D2E/DX2 analytically ! ! R11 R(4,16) 2.3012 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0983 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0987 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.5577 calculate D2E/DX2 analytically ! ! R15 R(10,19) 2.3404 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0987 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0983 calculate D2E/DX2 analytically ! ! R18 R(14,20) 2.3395 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.1045 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0936 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4205 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4205 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3834 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0814 calculate D2E/DX2 analytically ! ! R25 R(16,22) 1.3929 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0814 calculate D2E/DX2 analytically ! ! R27 R(17,23) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.5411 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.7616 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1317 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.5415 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 119.7623 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 120.1303 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0014 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.6719 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 97.318 calculate D2E/DX2 analytically ! ! A10 A(7,3,12) 115.9476 calculate D2E/DX2 analytically ! ! A11 A(7,3,17) 99.4774 calculate D2E/DX2 analytically ! ! A12 A(12,3,17) 94.1849 calculate D2E/DX2 analytically ! ! A13 A(1,4,8) 119.0012 calculate D2E/DX2 analytically ! ! A14 A(1,4,9) 120.6656 calculate D2E/DX2 analytically ! ! A15 A(1,4,16) 97.3168 calculate D2E/DX2 analytically ! ! A16 A(8,4,9) 115.9495 calculate D2E/DX2 analytically ! ! A17 A(8,4,16) 99.4805 calculate D2E/DX2 analytically ! ! A18 A(9,4,16) 94.1941 calculate D2E/DX2 analytically ! ! A19 A(4,9,10) 110.1667 calculate D2E/DX2 analytically ! ! A20 A(4,9,11) 108.0556 calculate D2E/DX2 analytically ! ! A21 A(4,9,12) 112.8256 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 105.3245 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 110.9631 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 109.1834 calculate D2E/DX2 analytically ! ! A25 A(9,10,19) 101.5772 calculate D2E/DX2 analytically ! ! A26 A(3,12,9) 112.8255 calculate D2E/DX2 analytically ! ! A27 A(3,12,13) 108.0601 calculate D2E/DX2 analytically ! ! A28 A(3,12,14) 110.1632 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 109.1846 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 110.963 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 105.3227 calculate D2E/DX2 analytically ! ! A32 A(12,14,20) 101.6079 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.5847 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8904 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8899 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.56 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.5622 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.2914 calculate D2E/DX2 analytically ! ! A39 A(4,16,17) 107.0493 calculate D2E/DX2 analytically ! ! A40 A(4,16,19) 88.584 calculate D2E/DX2 analytically ! ! A41 A(4,16,22) 102.2608 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.247 calculate D2E/DX2 analytically ! ! A43 A(17,16,22) 108.9523 calculate D2E/DX2 analytically ! ! A44 A(19,16,22) 116.4617 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.0509 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.5726 calculate D2E/DX2 analytically ! ! A47 A(3,17,23) 102.271 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.2499 calculate D2E/DX2 analytically ! ! A49 A(16,17,23) 108.9494 calculate D2E/DX2 analytically ! ! A50 A(20,17,23) 116.4625 calculate D2E/DX2 analytically ! ! A51 A(10,19,16) 104.0206 calculate D2E/DX2 analytically ! ! A52 A(14,20,17) 104.0173 calculate D2E/DX2 analytically ! ! A53 A(15,22,16) 105.8345 calculate D2E/DX2 analytically ! ! A54 A(15,23,17) 105.8365 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0066 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -165.7617 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) 165.75 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.0051 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,8) 171.1576 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,9) -33.2896 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,16) 66.0252 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 5.4552 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,9) 161.008 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,16) -99.6772 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,7) -171.1524 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 33.2831 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.0229 calculate D2E/DX2 analytically ! ! D14 D(6,2,3,7) -5.4512 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,12) -161.0157 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,17) 99.6782 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,9) -31.5165 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,13) 89.2974 calculate D2E/DX2 analytically ! ! D19 D(2,3,12,14) -156.1309 calculate D2E/DX2 analytically ! ! D20 D(7,3,12,9) 172.2092 calculate D2E/DX2 analytically ! ! D21 D(7,3,12,13) -66.977 calculate D2E/DX2 analytically ! ! D22 D(7,3,12,14) 47.5947 calculate D2E/DX2 analytically ! ! D23 D(17,3,12,9) 69.5465 calculate D2E/DX2 analytically ! ! D24 D(17,3,12,13) -169.6397 calculate D2E/DX2 analytically ! ! D25 D(17,3,12,14) -55.068 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 57.1036 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -174.1646 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,23) -57.3725 calculate D2E/DX2 analytically ! ! D29 D(7,3,17,16) 178.2358 calculate D2E/DX2 analytically ! ! D30 D(7,3,17,20) -53.0323 calculate D2E/DX2 analytically ! ! D31 D(7,3,17,23) 63.7597 calculate D2E/DX2 analytically ! ! D32 D(12,3,17,16) -64.5702 calculate D2E/DX2 analytically ! ! D33 D(12,3,17,20) 64.1616 calculate D2E/DX2 analytically ! ! D34 D(12,3,17,23) -179.0463 calculate D2E/DX2 analytically ! ! D35 D(1,4,9,10) 156.1805 calculate D2E/DX2 analytically ! ! D36 D(1,4,9,11) -89.2464 calculate D2E/DX2 analytically ! ! D37 D(1,4,9,12) 31.563 calculate D2E/DX2 analytically ! ! D38 D(8,4,9,10) -47.557 calculate D2E/DX2 analytically ! ! D39 D(8,4,9,11) 67.0162 calculate D2E/DX2 analytically ! ! D40 D(8,4,9,12) -172.1745 calculate D2E/DX2 analytically ! ! D41 D(16,4,9,10) 55.1144 calculate D2E/DX2 analytically ! ! D42 D(16,4,9,11) 169.6876 calculate D2E/DX2 analytically ! ! D43 D(16,4,9,12) -69.5031 calculate D2E/DX2 analytically ! ! D44 D(1,4,16,17) -57.0871 calculate D2E/DX2 analytically ! ! D45 D(1,4,16,19) 174.1802 calculate D2E/DX2 analytically ! ! D46 D(1,4,16,22) 57.3872 calculate D2E/DX2 analytically ! ! D47 D(8,4,16,17) -178.2196 calculate D2E/DX2 analytically ! ! D48 D(8,4,16,19) 53.0478 calculate D2E/DX2 analytically ! ! D49 D(8,4,16,22) -63.7452 calculate D2E/DX2 analytically ! ! D50 D(9,4,16,17) 64.5818 calculate D2E/DX2 analytically ! ! D51 D(9,4,16,19) -64.1508 calculate D2E/DX2 analytically ! ! D52 D(9,4,16,22) 179.0562 calculate D2E/DX2 analytically ! ! D53 D(4,9,10,19) -35.5336 calculate D2E/DX2 analytically ! ! D54 D(11,9,10,19) -151.8288 calculate D2E/DX2 analytically ! ! D55 D(12,9,10,19) 90.147 calculate D2E/DX2 analytically ! ! D56 D(4,9,12,3) -0.0308 calculate D2E/DX2 analytically ! ! D57 D(4,9,12,13) -120.2012 calculate D2E/DX2 analytically ! ! D58 D(4,9,12,14) 124.1453 calculate D2E/DX2 analytically ! ! D59 D(10,9,12,3) -124.2119 calculate D2E/DX2 analytically ! ! D60 D(10,9,12,13) 115.6177 calculate D2E/DX2 analytically ! ! D61 D(10,9,12,14) -0.0357 calculate D2E/DX2 analytically ! ! D62 D(11,9,12,3) 120.1331 calculate D2E/DX2 analytically ! ! D63 D(11,9,12,13) -0.0373 calculate D2E/DX2 analytically ! ! D64 D(11,9,12,14) -115.6907 calculate D2E/DX2 analytically ! ! D65 D(9,10,19,16) -19.5376 calculate D2E/DX2 analytically ! ! D66 D(3,12,14,20) 35.4906 calculate D2E/DX2 analytically ! ! D67 D(9,12,14,20) -90.1872 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,20) 151.7884 calculate D2E/DX2 analytically ! ! D69 D(12,14,20,17) 19.5989 calculate D2E/DX2 analytically ! ! D70 D(18,15,22,16) -102.1565 calculate D2E/DX2 analytically ! ! D71 D(21,15,22,16) 136.1521 calculate D2E/DX2 analytically ! ! D72 D(23,15,22,16) 17.2862 calculate D2E/DX2 analytically ! ! D73 D(18,15,23,17) 102.1576 calculate D2E/DX2 analytically ! ! D74 D(21,15,23,17) -136.1498 calculate D2E/DX2 analytically ! ! D75 D(22,15,23,17) -17.2854 calculate D2E/DX2 analytically ! ! D76 D(4,16,17,3) -0.0094 calculate D2E/DX2 analytically ! ! D77 D(4,16,17,20) -101.5749 calculate D2E/DX2 analytically ! ! D78 D(4,16,17,23) 109.8888 calculate D2E/DX2 analytically ! ! D79 D(19,16,17,3) 101.5688 calculate D2E/DX2 analytically ! ! D80 D(19,16,17,20) 0.0032 calculate D2E/DX2 analytically ! ! D81 D(19,16,17,23) -148.5331 calculate D2E/DX2 analytically ! ! D82 D(22,16,17,3) -109.8964 calculate D2E/DX2 analytically ! ! D83 D(22,16,17,20) 148.5381 calculate D2E/DX2 analytically ! ! D84 D(22,16,17,23) 0.0018 calculate D2E/DX2 analytically ! ! D85 D(4,16,19,10) 37.0886 calculate D2E/DX2 analytically ! ! D86 D(17,16,19,10) -73.3765 calculate D2E/DX2 analytically ! ! D87 D(22,16,19,10) 140.0905 calculate D2E/DX2 analytically ! ! D88 D(4,16,22,15) -123.8045 calculate D2E/DX2 analytically ! ! D89 D(17,16,22,15) -10.7341 calculate D2E/DX2 analytically ! ! D90 D(19,16,22,15) 141.6113 calculate D2E/DX2 analytically ! ! D91 D(3,17,20,14) -37.1195 calculate D2E/DX2 analytically ! ! D92 D(16,17,20,14) 73.3393 calculate D2E/DX2 analytically ! ! D93 D(23,17,20,14) -140.1272 calculate D2E/DX2 analytically ! ! D94 D(3,17,23,15) 123.8076 calculate D2E/DX2 analytically ! ! D95 D(16,17,23,15) 10.7317 calculate D2E/DX2 analytically ! ! D96 D(20,17,23,15) -141.6159 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 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411443 0.000000 3 C 2.401924 1.382766 0.000000 4 C 1.382765 2.401917 2.732792 0.000000 5 H 1.087077 2.167298 3.377776 2.145444 0.000000 6 H 2.167307 1.087078 2.145431 3.377794 2.490687 7 H 3.385375 2.134914 1.088927 3.814574 4.268860 8 H 2.134909 3.385372 3.814570 1.088926 2.458088 9 C 2.518431 2.922488 2.559469 1.514625 3.491835 10 H 3.387255 3.844722 3.324627 2.155785 4.289371 11 H 3.004815 3.499382 3.280484 2.129052 3.866532 12 C 2.922601 2.518520 1.514634 2.559463 4.009151 13 H 3.500105 3.005333 2.129116 3.280941 4.542444 14 H 3.844479 3.387160 2.155753 3.324210 4.922804 15 C 3.694977 3.695093 3.936166 3.936080 3.831291 16 C 2.831578 3.157596 3.012521 2.301155 3.427829 17 C 3.157518 2.831489 2.301025 3.012609 3.898039 18 H 4.757157 4.757248 4.848510 4.848469 4.889036 19 H 3.464821 3.975531 3.701138 2.518286 4.079562 20 H 3.975426 3.464578 2.517971 3.701285 4.831859 21 H 3.742337 3.742519 4.301518 4.301326 3.609217 22 O 3.067766 3.555458 3.853556 2.932009 3.222965 23 O 3.555284 3.067759 2.932097 3.853529 4.010616 6 7 8 9 10 6 H 0.000000 7 H 2.458069 0.000000 8 H 4.268890 4.890676 0.000000 9 C 4.009033 3.541375 2.218841 0.000000 10 H 4.923099 4.211751 2.504979 1.098317 0.000000 11 H 4.541618 4.223130 2.586076 1.098726 1.746812 12 C 3.491910 2.218829 3.541349 1.557661 2.203804 13 H 3.867007 2.585876 4.223593 2.181352 2.897034 14 H 4.289304 2.505101 4.211251 2.203806 2.343544 15 C 3.831570 4.312234 4.312075 4.822485 5.005088 16 C 3.898208 3.751187 2.703062 2.845913 2.805969 17 C 3.427756 2.702893 3.751300 3.202267 3.334212 18 H 4.889274 5.128036 5.127945 5.638750 5.653306 19 H 4.832043 4.484774 2.635789 2.777720 2.340442 20 H 4.079266 2.635318 4.484999 3.451145 3.433720 21 H 3.609633 4.651221 4.650889 5.375823 5.720089 22 O 4.010982 4.540012 3.069308 3.946844 4.025351 23 O 3.222999 3.069460 4.539940 4.375234 4.644176 11 12 13 14 15 11 H 0.000000 12 C 2.181339 0.000000 13 H 2.279748 1.098722 0.000000 14 H 2.897449 1.098324 1.746793 0.000000 15 C 5.825840 4.822290 5.825835 5.004198 0.000000 16 C 3.894863 3.201862 4.280335 3.332979 2.244492 17 C 4.280590 2.845610 3.894506 2.805024 2.244508 18 H 6.680481 5.638486 6.680316 5.652286 1.104527 19 H 3.757282 3.450623 4.500070 3.432246 3.161827 20 H 4.500504 2.777323 3.756545 2.339480 3.161860 21 H 6.290847 5.375745 6.291080 5.719396 1.093567 22 O 4.898736 4.374914 5.404937 4.643060 1.420540 23 O 5.404980 3.946752 4.898677 4.024734 1.420502 16 17 18 19 20 16 C 0.000000 17 C 1.383396 0.000000 18 H 2.863069 2.863088 0.000000 19 H 1.081404 2.212272 3.563067 0.000000 20 H 2.212297 1.081401 3.563123 2.692483 0.000000 21 H 3.089294 3.089316 1.806994 4.046427 4.046457 22 O 1.392855 2.259525 2.074982 2.109938 3.257708 23 O 2.259501 1.392876 2.074943 3.257663 2.109964 21 22 23 21 H 0.000000 22 O 2.062523 0.000000 23 O 2.062517 2.288082 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813752 -0.705749 1.466736 2 6 0 -0.813829 0.705694 1.466777 3 6 0 -1.102905 1.366392 0.286965 4 6 0 -1.102893 -1.366400 0.286915 5 1 0 -0.370463 -1.245365 2.299830 6 1 0 -0.370675 1.245322 2.299937 7 1 0 -0.964056 2.445338 0.238393 8 1 0 -0.964015 -2.445338 0.238287 9 6 0 -2.082867 -0.778826 -0.707316 10 1 0 -1.883266 -1.171984 -1.713242 11 1 0 -3.087920 -1.139624 -0.448682 12 6 0 -2.082573 0.778835 -0.707592 13 1 0 -3.087647 1.140124 -0.449743 14 1 0 -1.882195 1.171560 -1.713540 15 6 0 2.587590 -0.000110 0.207451 16 6 0 0.755838 -0.691569 -0.889961 17 6 0 0.755868 0.691827 -0.889743 18 1 0 3.494596 -0.000044 -0.422883 19 1 0 0.450630 -1.345958 -1.694981 20 1 0 0.450656 1.346525 -1.694507 21 1 0 2.856092 -0.000306 1.267543 22 8 0 1.797158 -1.144092 -0.083165 23 8 0 1.797267 1.143990 -0.082810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9534265 0.9990208 0.9274014 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 -1.537768507698 -1.333672154877 2.771729257062 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C1 Shell 2 SP 3 bf 2 - 5 -1.537768507698 -1.333672154877 2.771729257062 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -1.537768507698 -1.333672154877 2.771729257062 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 -1.537768507698 -1.333672154877 2.771729257062 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 -1.537913795307 1.333568567314 2.771806735834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C2 Shell 6 SP 3 bf 17 - 20 -1.537913795307 1.333568567314 2.771806735834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C2 Shell 7 SP 1 bf 21 - 24 -1.537913795307 1.333568567314 2.771806735834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 -1.537913795307 1.333568567314 2.771806735834 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 -2.084188163305 2.582106889184 0.542285167542 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 10 SP 3 bf 32 - 35 -2.084188163305 2.582106889184 0.542285167542 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 11 SP 1 bf 36 - 39 -2.084188163305 2.582106889184 0.542285167542 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 -2.084188163305 2.582106889184 0.542285167542 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 -2.084165915072 -2.582121568959 0.542190681235 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 -2.084165915072 -2.582121568959 0.542190681235 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 -2.084165915072 -2.582121568959 0.542190681235 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 -2.084165915072 -2.582121568959 0.542190681235 0.8000000000D+00 0.1000000000D+01 Atom H5 Shell 17 S 3 bf 61 - 61 -0.700073784585 -2.353398681305 4.346048760013 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 18 S 1 bf 62 - 62 -0.700073784585 -2.353398681305 4.346048760013 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 19 S 3 bf 63 - 63 -0.700474016005 2.353317631467 4.346250960709 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 20 S 1 bf 64 - 64 -0.700474016005 2.353317631467 4.346250960709 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 21 S 3 bf 65 - 65 -1.821801410310 4.621019319586 0.450497389815 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 22 S 1 bf 66 - 66 -1.821801410310 4.621019319586 0.450497389815 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 23 S 3 bf 67 - 67 -1.821724698358 -4.621018925097 0.450297078845 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 24 S 1 bf 68 - 68 -1.821724698358 -4.621018925097 0.450297078845 0.1612777588D+00 0.1000000000D+01 Atom C9 Shell 25 S 6 bf 69 - 69 -3.936048300293 -1.471767472503 -1.336633621590 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C9 Shell 26 SP 3 bf 70 - 73 -3.936048300293 -1.471767472503 -1.336633621590 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C9 Shell 27 SP 1 bf 74 - 77 -3.936048300293 -1.471767472503 -1.336633621590 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C9 Shell 28 D 1 bf 78 - 83 -3.936048300293 -1.471767472503 -1.336633621590 0.8000000000D+00 0.1000000000D+01 Atom H10 Shell 29 S 3 bf 84 - 84 -3.558857136087 -2.214728450752 -3.237558271539 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 30 S 1 bf 85 - 85 -3.558857136087 -2.214728450752 -3.237558271539 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 31 S 3 bf 86 - 86 -5.835323275899 -2.153576724211 -0.847886192937 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 32 S 1 bf 87 - 87 -5.835323275899 -2.153576724211 -0.847886192937 0.1612777588D+00 0.1000000000D+01 Atom C12 Shell 33 S 6 bf 88 - 88 -3.935492476581 1.471785225328 -1.337155186003 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 34 SP 3 bf 89 - 92 -3.935492476581 1.471785225328 -1.337155186003 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 35 SP 1 bf 93 - 96 -3.935492476581 1.471785225328 -1.337155186003 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 36 D 1 bf 97 - 102 -3.935492476581 1.471785225328 -1.337155186003 0.8000000000D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -5.834807023218 2.154522647740 -0.849891192364 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H13 Shell 38 S 1 bf 104 - 104 -5.834807023218 2.154522647740 -0.849891192364 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -3.556832871950 2.213927889448 -3.238121409927 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 40 S 1 bf 106 - 106 -3.556832871950 2.213927889448 -3.238121409927 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 4.889836467222 -0.000208229498 0.392025483811 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C15 Shell 42 SP 3 bf 108 - 111 4.889836467222 -0.000208229498 0.392025483811 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C15 Shell 43 SP 1 bf 112 - 115 4.889836467222 -0.000208229498 0.392025483811 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 4.889836467222 -0.000208229498 0.392025483811 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 1.428326735441 -1.306876084412 -1.681782651131 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C16 Shell 46 SP 3 bf 123 - 126 1.428326735441 -1.306876084412 -1.681782651131 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C16 Shell 47 SP 1 bf 127 - 130 1.428326735441 -1.306876084412 -1.681782651131 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 1.428326735441 -1.306876084412 -1.681782651131 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 1.428383644131 1.307363488913 -1.681370690834 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C17 Shell 50 SP 3 bf 138 - 141 1.428383644131 1.307363488913 -1.681370690834 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C17 Shell 51 SP 1 bf 142 - 145 1.428383644131 1.307363488913 -1.681370690834 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 1.428383644131 1.307363488913 -1.681370690834 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 6.603829408116 -0.000083649784 -0.799133148435 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 6.603829408116 -0.000083649784 -0.799133148435 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 0.851567099272 -2.543492030931 -3.203049982626 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 56 S 1 bf 155 - 155 0.851567099272 -2.543492030931 -3.203049982626 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 0.851616654312 2.544563456515 -3.202154252439 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 58 S 1 bf 157 - 157 0.851616654312 2.544563456515 -3.202154252439 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 5.397231713323 -0.000578657919 2.395309039475 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 5.397231713323 -0.000578657919 2.395309039475 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 3.396136281185 -2.162020786515 -0.157159166023 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O22 Shell 62 SP 3 bf 161 - 164 3.396136281185 -2.162020786515 -0.157159166023 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O22 Shell 63 SP 1 bf 165 - 168 3.396136281185 -2.162020786515 -0.157159166023 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 3.396136281185 -2.162020786515 -0.157159166023 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 3.396342620087 2.161827563053 -0.156488313246 0.5484671660D+04 0.1831074430D-02 0.8252349460D+03 0.1395017220D-01 0.1880469580D+03 0.6844507810D-01 0.5296450000D+02 0.2327143360D+00 0.1689757040D+02 0.4701928980D+00 0.5799635340D+01 0.3585208530D+00 Atom O23 Shell 66 SP 3 bf 176 - 179 3.396342620087 2.161827563053 -0.156488313246 0.1553961625D+02 -0.1107775495D+00 0.7087426823D-01 0.3599933586D+01 -0.1480262627D+00 0.3397528391D+00 0.1013761750D+01 0.1130767015D+01 0.7271585773D+00 Atom O23 Shell 67 SP 1 bf 180 - 183 3.396342620087 2.161827563053 -0.156488313246 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 3.396342620087 2.161827563053 -0.156488313246 0.8000000000D+00 0.1000000000D+01 There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 649.1417569003 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 1.09D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ch3114\Labs yr 3\Transition States\Exercise 2\3\endo\optfreqpm6\ENDOTS_optfreq_ts_b31g_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -500.490586536 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 189 NBasis= 189 NAE= 41 NBE= 41 NFC= 0 NFV= 0 NROrb= 189 NOA= 41 NOB= 41 NVA= 148 NVB= 148 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=164638410. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.43D-15 1.39D-09 XBig12= 1.28D+02 6.57D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.43D-15 1.39D-09 XBig12= 2.61D+01 8.85D-01. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.79D-01 8.97D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 5.86D-04 4.58D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.07D-06 1.41D-04. 56 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.23D-10 2.85D-06. 3 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 6.78D-13 9.44D-08. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 5.47D-16 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 Alpha occ. eigenvalues -- -10.18579 -10.18562 -10.18500 -10.18498 -10.16918 Alpha occ. eigenvalues -- -10.16869 -1.10211 -1.00640 -0.83058 -0.76110 Alpha occ. eigenvalues -- -0.73599 -0.72996 -0.64146 -0.60785 -0.60673 Alpha occ. eigenvalues -- -0.58530 -0.52881 -0.50067 -0.49469 -0.47084 Alpha occ. eigenvalues -- -0.45309 -0.45144 -0.43988 -0.40847 -0.39752 Alpha occ. eigenvalues -- -0.38848 -0.37953 -0.36268 -0.35121 -0.34582 Alpha occ. eigenvalues -- -0.32849 -0.32252 -0.31725 -0.27465 -0.19648 Alpha occ. eigenvalues -- -0.19052 Alpha virt. eigenvalues -- -0.00462 0.01543 0.08100 0.10931 0.11267 Alpha virt. eigenvalues -- 0.11966 0.13057 0.13383 0.14567 0.15450 Alpha virt. eigenvalues -- 0.16965 0.17165 0.17519 0.18002 0.19723 Alpha virt. eigenvalues -- 0.20300 0.21251 0.24290 0.24318 0.24789 Alpha virt. eigenvalues -- 0.30577 0.31743 0.32867 0.37585 0.43552 Alpha virt. eigenvalues -- 0.47078 0.48268 0.48732 0.50574 0.53041 Alpha virt. eigenvalues -- 0.53411 0.54682 0.57017 0.57365 0.58249 Alpha virt. eigenvalues -- 0.58292 0.60597 0.62645 0.64669 0.65172 Alpha virt. eigenvalues -- 0.68028 0.69177 0.72548 0.73815 0.74707 Alpha virt. eigenvalues -- 0.76305 0.80486 0.81301 0.82474 0.83567 Alpha virt. eigenvalues -- 0.84782 0.84912 0.85913 0.86660 0.88231 Alpha virt. eigenvalues -- 0.88805 0.89108 0.89725 0.90402 0.91949 Alpha virt. eigenvalues -- 0.95056 0.96227 0.97337 0.98560 1.01134 Alpha virt. eigenvalues -- 1.05342 1.07613 1.12040 1.12968 1.14031 Alpha virt. eigenvalues -- 1.14811 1.19960 1.20299 1.25152 1.28994 Alpha virt. eigenvalues -- 1.31430 1.32933 1.39991 1.41504 1.44139 Alpha virt. eigenvalues -- 1.46296 1.48672 1.53313 1.56389 1.58416 Alpha virt. eigenvalues -- 1.62898 1.64404 1.67982 1.73244 1.74685 Alpha virt. eigenvalues -- 1.75979 1.79217 1.85799 1.87088 1.89383 Alpha virt. eigenvalues -- 1.89863 1.94416 1.96129 1.96314 1.98887 Alpha virt. eigenvalues -- 2.01318 2.01546 2.02323 2.05928 2.07782 Alpha virt. eigenvalues -- 2.09877 2.11355 2.18120 2.18369 2.23785 Alpha virt. eigenvalues -- 2.26189 2.27826 2.27962 2.31628 2.31862 Alpha virt. eigenvalues -- 2.37240 2.41459 2.44861 2.45989 2.46406 Alpha virt. eigenvalues -- 2.48232 2.51088 2.55039 2.59076 2.63365 Alpha virt. eigenvalues -- 2.64874 2.67413 2.69191 2.70152 2.75477 Alpha virt. eigenvalues -- 2.76756 2.80345 2.88870 2.89677 2.94339 Alpha virt. eigenvalues -- 3.13275 3.13758 4.01184 4.12432 4.12772 Alpha virt. eigenvalues -- 4.22311 4.28837 4.36076 4.37989 4.44862 Alpha virt. eigenvalues -- 4.50900 4.60324 4.87094 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.16815 -19.16814 -10.28602 -10.23738 -10.23677 1 1 C 1S -0.00002 0.00002 -0.00001 -0.00016 -0.00014 2 2S -0.00007 0.00004 -0.00003 -0.00021 -0.00032 3 2PX -0.00004 0.00006 -0.00004 -0.00009 -0.00005 4 2PY 0.00001 -0.00001 -0.00001 -0.00005 0.00002 5 2PZ 0.00001 -0.00003 -0.00004 0.00014 0.00014 6 3S 0.00089 -0.00039 0.00056 0.00021 0.00042 7 3PX 0.00008 -0.00005 0.00004 0.00015 0.00041 8 3PY 0.00026 -0.00012 -0.00012 0.00018 0.00110 9 3PZ -0.00028 0.00019 -0.00013 -0.00010 0.00054 10 4XX -0.00006 0.00007 -0.00003 -0.00015 -0.00015 11 4YY -0.00003 0.00005 -0.00001 -0.00013 -0.00013 12 4ZZ -0.00002 0.00003 0.00000 -0.00014 -0.00013 13 4XY 0.00002 0.00000 -0.00001 0.00004 0.00008 14 4XZ 0.00001 -0.00002 0.00002 -0.00003 -0.00002 15 4YZ -0.00001 0.00000 0.00000 0.00004 -0.00001 16 2 C 1S 0.00003 0.00000 -0.00001 -0.00016 0.00014 17 2S 0.00008 -0.00001 -0.00003 -0.00021 0.00032 18 2PX 0.00006 0.00002 -0.00004 -0.00009 0.00005 19 2PY 0.00001 0.00000 0.00001 0.00005 0.00003 20 2PZ -0.00002 -0.00001 -0.00004 0.00014 -0.00014 21 3S -0.00095 0.00021 0.00056 0.00021 -0.00042 22 3PX -0.00010 0.00001 0.00004 0.00015 -0.00041 23 3PY 0.00028 -0.00006 0.00012 -0.00018 0.00110 24 3PZ 0.00033 -0.00001 -0.00013 -0.00010 -0.00054 25 4XX 0.00009 0.00002 -0.00003 -0.00015 0.00015 26 4YY 0.00005 0.00002 -0.00001 -0.00013 0.00013 27 4ZZ 0.00004 0.00001 0.00000 -0.00014 0.00013 28 4XY 0.00001 -0.00001 0.00001 -0.00004 0.00008 29 4XZ -0.00001 -0.00001 0.00002 -0.00003 0.00002 30 4YZ -0.00001 0.00000 0.00000 -0.00004 -0.00001 31 3 C 1S -0.00002 -0.00001 0.00003 -0.00009 0.00025 32 2S -0.00013 -0.00005 0.00008 -0.00040 0.00093 33 2PX 0.00004 0.00003 0.00004 -0.00006 0.00005 34 2PY 0.00000 0.00001 -0.00004 0.00007 -0.00013 35 2PZ 0.00003 0.00002 0.00002 -0.00002 0.00005 36 3S 0.00101 0.00026 -0.00054 0.00144 -0.00417 37 3PX -0.00008 -0.00012 -0.00018 0.00078 -0.00116 38 3PY -0.00042 -0.00008 0.00038 -0.00028 0.00133 39 3PZ -0.00023 -0.00022 -0.00029 -0.00005 -0.00027 40 4XX 0.00003 0.00001 0.00004 -0.00002 0.00012 41 4YY 0.00000 -0.00001 0.00003 -0.00018 0.00028 42 4ZZ 0.00000 0.00000 0.00002 -0.00010 0.00022 43 4XY 0.00001 0.00001 0.00002 -0.00008 0.00014 44 4XZ 0.00001 0.00000 -0.00002 -0.00008 0.00009 45 4YZ 0.00002 0.00002 0.00002 0.00000 -0.00001 46 4 C 1S 0.00001 -0.00002 0.00003 -0.00009 -0.00025 47 2S 0.00007 -0.00012 0.00008 -0.00039 -0.00093 48 2PX -0.00001 0.00005 0.00004 -0.00006 -0.00005 49 2PY -0.00001 -0.00001 0.00004 -0.00007 -0.00013 50 2PZ -0.00001 0.00003 0.00002 -0.00002 -0.00005 51 3S -0.00066 0.00080 -0.00054 0.00142 0.00418 52 3PX -0.00001 -0.00015 -0.00018 0.00077 0.00117 53 3PY -0.00029 0.00031 -0.00038 0.00027 0.00133 54 3PZ 0.00005 -0.00032 -0.00029 -0.00005 0.00027 55 4XX -0.00002 0.00002 0.00004 -0.00002 -0.00012 56 4YY -0.00001 -0.00001 0.00003 -0.00018 -0.00028 57 4ZZ 0.00000 0.00000 0.00002 -0.00010 -0.00022 58 4XY 0.00000 -0.00001 -0.00002 0.00008 0.00014 59 4XZ -0.00001 0.00001 -0.00002 -0.00008 -0.00009 60 4YZ 0.00000 -0.00002 -0.00002 0.00000 -0.00001 61 5 H 1S -0.00003 0.00003 -0.00003 0.00005 -0.00002 62 2S 0.00004 -0.00004 -0.00005 -0.00014 -0.00013 63 6 H 1S 0.00004 0.00000 -0.00003 0.00005 0.00002 64 2S -0.00006 0.00000 -0.00005 -0.00014 0.00013 65 7 H 1S 0.00000 0.00000 0.00000 -0.00007 0.00009 66 2S 0.00007 0.00002 -0.00012 -0.00011 0.00006 67 8 H 1S 0.00000 0.00000 0.00000 -0.00007 -0.00009 68 2S -0.00004 0.00005 -0.00012 -0.00010 -0.00006 69 9 C 1S -0.00002 0.00002 -0.00002 -0.00007 -0.00005 70 2S -0.00008 0.00010 -0.00005 -0.00009 -0.00007 71 2PX -0.00002 0.00000 -0.00004 -0.00013 -0.00014 72 2PY 0.00001 0.00002 -0.00004 -0.00003 0.00001 73 2PZ 0.00001 -0.00002 0.00000 0.00005 -0.00002 74 3S 0.00064 -0.00072 0.00003 0.00021 -0.00052 75 3PX 0.00034 -0.00032 0.00022 0.00030 0.00031 76 3PY 0.00017 0.00002 0.00017 -0.00004 -0.00019 77 3PZ 0.00009 -0.00015 0.00006 -0.00028 -0.00052 78 4XX -0.00001 0.00000 -0.00002 -0.00005 -0.00006 79 4YY -0.00001 0.00002 -0.00003 -0.00005 -0.00005 80 4ZZ -0.00001 0.00002 -0.00002 -0.00003 -0.00003 81 4XY 0.00000 0.00001 0.00000 -0.00003 0.00001 82 4XZ 0.00001 -0.00002 0.00002 -0.00002 -0.00001 83 4YZ 0.00000 0.00000 0.00001 -0.00002 -0.00005 84 10 H 1S -0.00005 0.00005 -0.00002 -0.00003 -0.00004 85 2S 0.00002 -0.00002 0.00007 -0.00036 -0.00027 86 11 H 1S 0.00000 0.00001 0.00002 0.00000 0.00004 87 2S 0.00009 -0.00005 0.00011 0.00031 0.00036 88 12 C 1S 0.00002 0.00001 -0.00002 -0.00007 0.00005 89 2S 0.00013 0.00003 -0.00005 -0.00009 0.00007 90 2PX 0.00001 -0.00001 -0.00004 -0.00013 0.00014 91 2PY -0.00001 -0.00002 0.00004 0.00003 0.00001 92 2PZ -0.00002 -0.00001 0.00000 0.00005 0.00002 93 3S -0.00094 -0.00020 0.00003 0.00021 0.00052 94 3PX -0.00047 -0.00005 0.00022 0.00031 -0.00031 95 3PY 0.00012 -0.00011 -0.00017 0.00004 -0.00019 96 3PZ -0.00016 -0.00007 0.00006 -0.00029 0.00052 97 4XX 0.00001 0.00000 -0.00002 -0.00005 0.00005 98 4YY 0.00002 0.00001 -0.00003 -0.00005 0.00004 99 4ZZ 0.00002 0.00001 -0.00002 -0.00003 0.00003 100 4XY 0.00000 -0.00001 0.00000 0.00003 0.00001 101 4XZ -0.00002 -0.00001 0.00002 -0.00002 0.00001 102 4YZ 0.00000 0.00000 -0.00001 0.00002 -0.00005 103 13 H 1S 0.00001 0.00001 0.00002 0.00000 -0.00004 104 2S -0.00010 0.00001 0.00011 0.00032 -0.00036 105 14 H 1S 0.00007 0.00001 -0.00002 -0.00003 0.00004 106 2S -0.00003 0.00000 0.00007 -0.00036 0.00027 107 15 C 1S 0.00001 0.00002 0.99303 0.00002 0.00000 108 2S 0.00011 0.00035 0.04865 -0.00053 0.00000 109 2PX -0.00008 -0.00026 -0.00093 -0.00014 0.00000 110 2PY 0.00042 -0.00014 0.00000 0.00000 0.00006 111 2PZ -0.00002 -0.00007 -0.00040 -0.00001 0.00000 112 3S -0.00087 -0.00263 -0.01346 0.00269 0.00001 113 3PX 0.00026 0.00078 0.00021 -0.00125 0.00000 114 3PY -0.00112 0.00037 0.00000 0.00000 0.00003 115 3PZ 0.00003 0.00010 0.00041 -0.00115 0.00000 116 4XX 0.00005 0.00014 -0.00874 0.00018 0.00000 117 4YY 0.00012 0.00036 -0.00875 0.00004 0.00000 118 4ZZ 0.00001 0.00003 -0.00880 -0.00009 0.00000 119 4XY -0.00018 0.00006 0.00000 0.00000 0.00004 120 4XZ 0.00002 0.00005 0.00006 0.00017 0.00000 121 4YZ -0.00006 0.00002 0.00000 0.00000 0.00006 122 16 C 1S -0.00001 0.00000 -0.00012 0.70013 0.70426 123 2S -0.00007 0.00029 -0.00037 0.03450 0.03571 124 2PX -0.00016 0.00020 0.00006 0.00042 0.00032 125 2PY 0.00004 -0.00015 -0.00013 -0.00028 0.00006 126 2PZ -0.00012 0.00019 0.00003 0.00052 0.00061 127 3S 0.00114 -0.00176 0.00100 -0.00722 -0.01893 128 3PX 0.00090 -0.00069 0.00084 0.00005 0.00002 129 3PY -0.00029 0.00061 0.00051 0.00056 -0.00447 130 3PZ 0.00081 -0.00065 0.00071 -0.00059 -0.00249 131 4XX -0.00007 0.00008 0.00012 -0.00636 -0.00613 132 4YY -0.00014 0.00003 -0.00003 -0.00641 -0.00591 133 4ZZ -0.00006 0.00002 -0.00006 -0.00633 -0.00609 134 4XY 0.00001 -0.00007 0.00004 -0.00009 0.00004 135 4XZ -0.00004 0.00006 0.00017 0.00020 0.00020 136 4YZ 0.00000 -0.00008 -0.00001 0.00008 0.00001 137 17 C 1S 0.00001 0.00000 -0.00012 0.70392 -0.70048 138 2S 0.00023 0.00019 -0.00037 0.03470 -0.03553 139 2PX 0.00025 0.00007 0.00006 0.00042 -0.00032 140 2PY 0.00012 0.00009 0.00013 0.00028 0.00007 141 2PZ 0.00021 0.00008 0.00003 0.00052 -0.00061 142 3S -0.00196 -0.00074 0.00100 -0.00732 0.01889 143 3PX -0.00113 -0.00002 0.00084 0.00005 -0.00002 144 3PY -0.00060 -0.00032 -0.00051 -0.00054 -0.00447 145 3PZ -0.00104 -0.00005 0.00071 -0.00060 0.00249 146 4XX 0.00010 0.00002 0.00012 -0.00640 0.00609 147 4YY 0.00013 -0.00006 -0.00003 -0.00644 0.00588 148 4ZZ 0.00006 -0.00002 -0.00006 -0.00636 0.00606 149 4XY 0.00005 0.00005 -0.00004 0.00009 0.00004 150 4XZ 0.00007 0.00002 0.00017 0.00020 -0.00020 151 4YZ 0.00005 0.00006 0.00001 -0.00008 0.00001 152 18 H 1S 0.00004 0.00012 -0.00010 -0.00021 0.00000 153 2S 0.00000 -0.00001 0.00276 -0.00014 0.00000 154 19 H 1S 0.00002 0.00011 0.00006 -0.00027 -0.00008 155 2S 0.00009 0.00005 0.00031 0.00162 0.00089 156 20 H 1S 0.00005 0.00010 0.00006 -0.00027 0.00008 157 2S -0.00004 0.00009 0.00031 0.00163 -0.00088 158 21 H 1S 0.00005 0.00016 -0.00017 -0.00001 0.00000 159 2S 0.00004 0.00013 0.00248 0.00023 0.00000 160 22 O 1S -0.44698 0.88638 -0.00006 -0.00003 -0.00013 161 2S -0.01153 0.02303 0.00005 0.00011 -0.00031 162 2PX 0.00007 -0.00011 -0.00010 0.00010 0.00007 163 2PY -0.00042 0.00077 0.00000 0.00004 -0.00003 164 2PZ 0.00014 -0.00028 -0.00005 0.00003 0.00003 165 3S -0.00616 0.01163 0.00094 -0.00009 0.00324 166 3PX 0.00019 -0.00024 0.00058 -0.00043 -0.00052 167 3PY -0.00009 0.00038 -0.00045 -0.00072 0.00023 168 3PZ 0.00017 -0.00014 0.00039 0.00015 -0.00001 169 4XX 0.00370 -0.00734 -0.00014 -0.00015 -0.00034 170 4YY 0.00370 -0.00741 -0.00049 -0.00001 -0.00036 171 4ZZ 0.00374 -0.00730 0.00005 -0.00005 -0.00033 172 4XY 0.00002 -0.00002 -0.00025 0.00004 0.00016 173 4XZ 0.00000 -0.00003 -0.00017 -0.00030 -0.00037 174 4YZ 0.00000 0.00001 -0.00004 0.00014 0.00014 175 23 O 1S 0.88638 0.44699 -0.00006 -0.00003 0.00013 176 2S 0.02296 0.01166 0.00005 0.00011 0.00031 177 2PX -0.00012 -0.00005 -0.00010 0.00010 -0.00007 178 2PY -0.00079 -0.00037 0.00000 -0.00004 -0.00003 179 2PZ -0.00028 -0.00014 -0.00005 0.00003 -0.00003 180 3S 0.01187 0.00569 0.00094 -0.00007 -0.00324 181 3PX -0.00030 -0.00008 0.00058 -0.00043 0.00052 182 3PY -0.00030 -0.00025 0.00045 0.00072 0.00023 183 3PZ -0.00022 -0.00001 0.00039 0.00015 0.00001 184 4XX -0.00734 -0.00370 -0.00014 -0.00015 0.00034 185 4YY -0.00738 -0.00376 -0.00049 -0.00001 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3 C -0.040447 0.567585 4.996739 -0.023077 0.005862 -0.049076 4 C 0.567566 -0.040456 -0.023077 4.996739 -0.049076 0.005863 5 H 0.366954 -0.050069 0.005862 -0.049076 0.612031 -0.007056 6 H -0.050070 0.366953 -0.049076 0.005863 -0.007056 0.612032 7 H 0.007059 -0.038389 0.361726 0.000197 -0.000146 -0.007911 8 H -0.038392 0.007059 0.000197 0.361730 -0.007911 -0.000146 9 C -0.024798 -0.030113 -0.035094 0.371236 0.005622 -0.000116 10 H 0.003491 0.000899 0.001631 -0.037696 -0.000185 0.000016 11 H -0.005812 0.001829 0.002202 -0.034297 -0.000064 -0.000002 12 C -0.030123 -0.024795 0.371244 -0.035086 -0.000116 0.005622 13 H 0.001825 -0.005801 -0.034283 0.002208 -0.000002 -0.000064 14 H 0.000900 0.003488 -0.037720 0.001626 0.000016 -0.000185 15 C 0.002093 0.002093 0.001061 0.001062 0.000109 0.000109 16 C -0.014272 -0.027132 -0.005100 0.108653 0.000047 0.000247 17 C -0.027136 -0.014279 0.108665 -0.005090 0.000247 0.000046 18 H 0.000173 0.000173 -0.000104 -0.000104 0.000002 0.000002 19 H -0.000242 0.001155 0.001567 -0.025377 -0.000105 0.000012 20 H 0.001156 -0.000242 -0.025393 0.001566 0.000012 -0.000105 21 H -0.000026 -0.000027 0.000223 0.000223 0.000088 0.000087 22 O 0.001625 0.002493 -0.000063 -0.020438 0.000455 -0.000013 23 O 0.002495 0.001625 -0.020437 -0.000063 -0.000013 0.000455 7 8 9 10 11 12 1 C 0.007059 -0.038392 -0.024798 0.003491 -0.005812 -0.030123 2 C -0.038389 0.007059 -0.030113 0.000899 0.001829 -0.024795 3 C 0.361726 0.000197 -0.035094 0.001631 0.002202 0.371244 4 C 0.000197 0.361730 0.371236 -0.037696 -0.034297 -0.035086 5 H -0.000146 -0.007911 0.005622 -0.000185 -0.000064 -0.000116 6 H -0.007911 -0.000146 -0.000116 0.000016 -0.000002 0.005622 7 H 0.610156 -0.000003 0.005215 -0.000165 -0.000109 -0.053194 8 H -0.000003 0.610152 -0.053191 -0.001215 -0.000540 0.005215 9 C 0.005215 -0.053191 5.075066 0.356918 0.368648 0.329144 10 H -0.000165 -0.001215 0.356918 0.625220 -0.043447 -0.028744 11 H -0.000109 -0.000540 0.368648 -0.043447 0.601471 -0.035157 12 C -0.053194 0.005215 0.329144 -0.028744 -0.035157 5.075104 13 H -0.000544 -0.000109 -0.035150 0.004709 -0.010679 0.368640 14 H -0.001208 -0.000165 -0.028743 -0.011487 0.004713 0.356901 15 C -0.000074 -0.000074 0.000003 -0.000011 0.000000 0.000003 16 C 0.000945 -0.008922 -0.016326 -0.005282 0.002106 -0.008676 17 C -0.008927 0.000944 -0.008675 0.000463 0.000388 -0.016331 18 H 0.000000 0.000000 0.000003 0.000001 0.000000 0.000003 19 H -0.000045 0.000007 -0.002061 0.007904 -0.000275 0.000177 20 H 0.000007 -0.000045 0.000178 -0.000510 0.000014 -0.002071 21 H 0.000003 0.000003 -0.000003 -0.000001 0.000000 -0.000003 22 O -0.000014 0.000694 0.000367 0.000142 -0.000024 0.000171 23 O 0.000694 -0.000014 0.000172 -0.000004 -0.000001 0.000366 13 14 15 16 17 18 1 C 0.001825 0.000900 0.002093 -0.014272 -0.027136 0.000173 2 C -0.005801 0.003488 0.002093 -0.027132 -0.014279 0.000173 3 C -0.034283 -0.037720 0.001061 -0.005100 0.108665 -0.000104 4 C 0.002208 0.001626 0.001062 0.108653 -0.005090 -0.000104 5 H -0.000002 0.000016 0.000109 0.000047 0.000247 0.000002 6 H -0.000064 -0.000185 0.000109 0.000247 0.000046 0.000002 7 H -0.000544 -0.001208 -0.000074 0.000945 -0.008927 0.000000 8 H -0.000109 -0.000165 -0.000074 -0.008922 0.000944 0.000000 9 C -0.035150 -0.028743 0.000003 -0.016326 -0.008675 0.000003 10 H 0.004709 -0.011487 -0.000011 -0.005282 0.000463 0.000001 11 H -0.010679 0.004713 0.000000 0.002106 0.000388 0.000000 12 C 0.368640 0.356901 0.000003 -0.008676 -0.016331 0.000003 13 H 0.601468 -0.043452 0.000000 0.000388 0.002107 0.000000 14 H -0.043452 0.625271 -0.000011 0.000464 -0.005294 0.000001 15 C 0.000000 -0.000011 4.653411 -0.062517 -0.062517 0.344920 16 C 0.000388 0.000464 -0.062517 4.925816 0.511397 0.005054 17 C 0.002107 -0.005294 -0.062517 0.511397 4.925843 0.005053 18 H 0.000000 0.000001 0.344920 0.005054 0.005053 0.685967 19 H 0.000014 -0.000511 0.005512 0.363416 -0.045553 0.000722 20 H -0.000275 0.007921 0.005511 -0.045550 0.363405 0.000722 21 H 0.000000 -0.000001 0.370049 0.005087 0.005087 -0.067639 22 O -0.000001 -0.000004 0.265665 0.232654 -0.040899 -0.050475 23 O -0.000024 0.000142 0.265680 -0.040901 0.232646 -0.050481 19 20 21 22 23 1 C -0.000242 0.001156 -0.000026 0.001625 0.002495 2 C 0.001155 -0.000242 -0.000027 0.002493 0.001625 3 C 0.001567 -0.025393 0.000223 -0.000063 -0.020437 4 C -0.025377 0.001566 0.000223 -0.020438 -0.000063 5 H -0.000105 0.000012 0.000088 0.000455 -0.000013 6 H 0.000012 -0.000105 0.000087 -0.000013 0.000455 7 H -0.000045 0.000007 0.000003 -0.000014 0.000694 8 H 0.000007 -0.000045 0.000003 0.000694 -0.000014 9 C -0.002061 0.000178 -0.000003 0.000367 0.000172 10 H 0.007904 -0.000510 -0.000001 0.000142 -0.000004 11 H -0.000275 0.000014 0.000000 -0.000024 -0.000001 12 C 0.000177 -0.002071 -0.000003 0.000171 0.000366 13 H 0.000014 -0.000275 0.000000 -0.000001 -0.000024 14 H -0.000511 0.007921 -0.000001 -0.000004 0.000142 15 C 0.005512 0.005511 0.370049 0.265665 0.265680 16 C 0.363416 -0.045550 0.005087 0.232654 -0.040901 17 C -0.045553 0.363405 0.005087 -0.040899 0.232646 18 H 0.000722 0.000722 -0.067639 -0.050475 -0.050481 19 H 0.566954 -0.000241 -0.000316 -0.034870 0.002095 20 H -0.000241 0.566951 -0.000316 0.002095 -0.034864 21 H -0.000316 -0.000316 0.603047 -0.034075 -0.034075 22 O -0.034870 0.002095 -0.034075 8.198870 -0.046021 23 O 0.002095 -0.034864 -0.034075 -0.046021 8.198868 Mulliken charges: 1 1 C -0.101602 2 C -0.101578 3 C -0.147910 4 C -0.147906 5 H 0.123300 6 H 0.123300 7 H 0.124727 8 H 0.124725 9 C -0.278300 10 H 0.127354 11 H 0.149034 12 C -0.278296 13 H 0.149024 14 H 0.127338 15 C 0.207920 16 C 0.078406 17 C 0.078410 18 H 0.126009 19 H 0.160063 20 H 0.160074 21 H 0.152584 22 O -0.478335 23 O -0.478340 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.021698 2 C 0.021722 3 C -0.023183 4 C -0.023181 9 C -0.001913 12 C -0.001933 15 C 0.486513 16 C 0.238468 17 C 0.238484 22 O -0.478335 23 O -0.478340 APT charges: 1 1 C -0.068083 2 C -0.068021 3 C 0.096338 4 C 0.096389 5 H 0.007987 6 H 0.007989 7 H -0.023343 8 H -0.023343 9 C 0.094279 10 H -0.045903 11 H -0.051919 12 C 0.094286 13 H -0.051905 14 H -0.045920 15 C 0.812949 16 C 0.311515 17 C 0.311549 18 H -0.128398 19 H 0.010279 20 H 0.010286 21 H -0.052729 22 O -0.647113 23 O -0.647169 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060097 2 C -0.060032 3 C 0.072995 4 C 0.073047 9 C -0.003543 12 C -0.003539 15 C 0.631822 16 C 0.321794 17 C 0.321835 22 O -0.647113 23 O -0.647169 Electronic spatial extent (au): = 1485.1985 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1277 Y= 0.0003 Z= -1.0842 Tot= 1.0917 Quadrupole moment (field-independent basis, Debye-Ang): XX= -63.5569 YY= -66.3029 ZZ= -62.1438 XY= -0.0005 XZ= 2.8236 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4443 YY= -2.3017 ZZ= 1.8574 XY= -0.0005 XZ= 2.8236 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 28.7734 YYY= 0.0024 ZZZ= -0.9007 XYY= -4.0794 XXY= -0.0016 XXZ= 0.4490 XZZ= 11.0201 YZZ= -0.0014 YYZ= -2.8066 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.9320 YYYY= -453.5183 ZZZZ= -374.8186 XXXY= -0.0087 XXXZ= 18.8652 YYYX= 0.0006 YYYZ= -0.0008 ZZZX= 10.3949 ZZZY= 0.0073 XXYY= -281.2298 XXZZ= -255.2332 YYZZ= -134.5007 XXYZ= -0.0046 YYXZ= 1.1857 ZZXY= -0.0003 N-N= 6.491417569003D+02 E-N=-2.463391291353D+03 KE= 4.958692719363D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.168149 29.026222 2 O -19.168143 29.026397 3 O -10.286019 15.888299 4 O -10.237376 15.880866 5 O -10.236768 15.892190 6 O -10.185786 15.881678 7 O -10.185615 15.887771 8 O -10.185000 15.890988 9 O -10.184982 15.885425 10 O -10.169179 15.876564 11 O -10.168690 15.886139 12 O -1.102111 2.290461 13 O -1.006403 2.783781 14 O -0.830583 1.393775 15 O -0.761096 1.732925 16 O -0.735993 1.473515 17 O -0.729960 1.511911 18 O -0.641462 1.871426 19 O -0.607847 1.695753 20 O -0.606734 1.506125 21 O -0.585295 1.405902 22 O -0.528808 1.344204 23 O -0.500671 1.235693 24 O -0.494694 0.988503 25 O -0.470844 1.372456 26 O -0.453093 1.129666 27 O -0.451443 1.558059 28 O -0.439883 1.455859 29 O -0.408475 1.373777 30 O -0.397521 1.222883 31 O -0.388482 1.335092 32 O -0.379527 1.738236 33 O -0.362685 1.577700 34 O -0.351212 2.029769 35 O -0.345824 1.372106 36 O -0.328490 2.080057 37 O -0.322522 1.474965 38 O -0.317249 1.376135 39 O -0.274651 1.485706 40 O -0.196483 1.364409 41 O -0.190520 1.731251 42 V -0.004623 1.485904 43 V 0.015430 1.609517 44 V 0.081001 0.915252 45 V 0.109305 1.687680 46 V 0.112675 1.183792 47 V 0.119658 0.934103 48 V 0.130575 1.027764 49 V 0.133830 1.168457 50 V 0.145670 1.769741 51 V 0.154505 1.476376 52 V 0.169648 1.340549 53 V 0.171647 1.166187 54 V 0.175194 1.480479 55 V 0.180017 1.673849 56 V 0.197235 1.280025 57 V 0.202998 1.210227 58 V 0.212514 2.247413 59 V 0.242897 1.377384 60 V 0.243184 1.426356 61 V 0.247893 1.298401 62 V 0.305768 1.659874 63 V 0.317433 1.461571 64 V 0.328666 1.784548 65 V 0.375848 2.420431 66 V 0.435524 1.974845 67 V 0.470781 1.836078 68 V 0.482680 1.849483 69 V 0.487324 1.723676 70 V 0.505736 1.943740 71 V 0.530411 2.088539 72 V 0.534107 2.109265 73 V 0.546824 2.682790 74 V 0.570173 2.010547 75 V 0.573645 2.105253 76 V 0.582490 1.893097 77 V 0.582917 2.332900 78 V 0.605970 2.037498 79 V 0.626452 1.941508 80 V 0.646686 2.544727 81 V 0.651717 2.585712 82 V 0.680280 2.396432 83 V 0.691769 2.207389 84 V 0.725480 2.419991 85 V 0.738151 2.502915 86 V 0.747074 2.102209 87 V 0.763051 2.595434 88 V 0.804862 2.689989 89 V 0.813008 2.493172 90 V 0.824743 2.636373 91 V 0.835673 2.550295 92 V 0.847821 2.543999 93 V 0.849115 2.717462 94 V 0.859130 2.467520 95 V 0.866605 2.758908 96 V 0.882312 2.477222 97 V 0.888052 2.763374 98 V 0.891084 2.716591 99 V 0.897255 2.421002 100 V 0.904022 2.640315 101 V 0.919493 2.645910 102 V 0.950561 2.581731 103 V 0.962271 2.723146 104 V 0.973373 2.502493 105 V 0.985602 2.702265 106 V 1.011336 2.626605 107 V 1.053424 2.444098 108 V 1.076131 2.863394 109 V 1.120400 2.670344 110 V 1.129680 2.448677 111 V 1.140311 2.491353 112 V 1.148115 2.912418 113 V 1.199599 2.731428 114 V 1.202987 2.410106 115 V 1.251522 2.443007 116 V 1.289943 2.614773 117 V 1.314303 3.088062 118 V 1.329325 2.513714 119 V 1.399909 2.550933 120 V 1.415035 2.593757 121 V 1.441388 2.613842 122 V 1.462963 2.614731 123 V 1.486720 2.665737 124 V 1.533128 2.751240 125 V 1.563891 2.815439 126 V 1.584156 2.784712 127 V 1.628982 2.826447 128 V 1.644037 2.794683 129 V 1.679818 2.875018 130 V 1.732445 2.883936 131 V 1.746847 2.873361 132 V 1.759794 3.108717 133 V 1.792170 3.008140 134 V 1.857992 3.081148 135 V 1.870880 3.167636 136 V 1.893829 3.375179 137 V 1.898626 3.265976 138 V 1.944159 3.272819 139 V 1.961288 3.454063 140 V 1.963139 3.440059 141 V 1.988867 3.731177 142 V 2.013182 3.677497 143 V 2.015461 3.676431 144 V 2.023227 3.500469 145 V 2.059281 3.569031 146 V 2.077817 3.498457 147 V 2.098768 3.469631 148 V 2.113552 3.535485 149 V 2.181197 3.674510 150 V 2.183686 3.631480 151 V 2.237852 3.551346 152 V 2.261894 3.625824 153 V 2.278259 3.581042 154 V 2.279623 3.533967 155 V 2.316277 3.724486 156 V 2.318618 3.591501 157 V 2.372396 3.754115 158 V 2.414592 3.847210 159 V 2.448612 3.809417 160 V 2.459888 3.794912 161 V 2.464059 3.874369 162 V 2.482322 3.840136 163 V 2.510879 4.035230 164 V 2.550388 3.953462 165 V 2.590764 4.382805 166 V 2.633654 4.414830 167 V 2.648744 4.252932 168 V 2.674129 4.230533 169 V 2.691909 4.389548 170 V 2.701520 4.314780 171 V 2.754773 4.306897 172 V 2.767557 4.287529 173 V 2.803446 4.638557 174 V 2.888697 4.501880 175 V 2.896767 4.660109 176 V 2.943394 4.756902 177 V 3.132752 4.935533 178 V 3.137585 4.878369 179 V 4.011843 10.923768 180 V 4.124323 10.774151 181 V 4.127724 10.127388 182 V 4.223108 10.317881 183 V 4.288372 10.231855 184 V 4.360758 10.435607 185 V 4.379890 10.329627 186 V 4.448619 10.394593 187 V 4.508999 10.502714 188 V 4.603243 10.567439 189 V 4.870942 11.529608 Total kinetic energy from orbitals= 4.958692719363D+02 Exact polarizability: 113.357 0.000 96.187 -1.771 -0.001 95.221 Approx polarizability: 162.475 0.001 176.001 -16.890 0.000 166.124 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 --- -520.8696 -6.4115 -4.6780 -4.5513 -0.0004 0.0003 Low frequencies --- 0.0006 65.8847 111.1910 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 12.1840083 6.7637581 5.4488655 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 -- -520.8696 65.8741 111.1904 Red. masses -- 7.0571 3.4201 2.2877 Frc consts -- 1.1281 0.0087 0.0167 IR Inten -- 0.5110 0.3412 1.2855 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.03 0.08 0.09 0.01 0.07 0.00 -0.02 2 6 0.01 -0.06 0.03 -0.08 0.09 -0.01 0.07 0.00 -0.02 3 6 0.28 -0.09 -0.21 -0.12 0.04 -0.03 0.03 0.00 -0.01 4 6 0.28 0.09 -0.21 0.12 0.04 0.03 0.03 0.00 -0.01 5 1 -0.20 0.00 0.10 0.16 0.15 0.02 0.11 0.00 -0.04 6 1 -0.20 0.00 0.10 -0.16 0.15 -0.02 0.11 0.00 -0.04 7 1 0.13 -0.06 -0.10 -0.21 0.05 -0.05 0.03 0.00 -0.02 8 1 0.13 0.06 -0.10 0.21 0.05 0.05 0.03 0.00 -0.02 9 6 0.00 0.00 -0.01 -0.02 -0.07 0.11 -0.02 0.00 0.04 10 1 -0.11 0.01 -0.03 -0.20 -0.21 0.13 -0.06 0.00 0.03 11 1 0.06 -0.02 0.15 0.01 -0.01 0.33 -0.01 0.00 0.08 12 6 0.00 0.00 -0.01 0.02 -0.07 -0.11 -0.02 0.00 0.04 13 1 0.06 0.02 0.15 -0.01 -0.01 -0.33 -0.01 0.00 0.08 14 1 -0.11 -0.01 -0.03 0.20 -0.21 -0.13 -0.06 0.00 0.03 15 6 -0.02 0.00 -0.02 0.00 -0.11 0.00 -0.13 0.00 0.24 16 6 -0.28 -0.10 0.23 -0.03 0.08 -0.07 0.00 0.00 -0.06 17 6 -0.28 0.10 0.23 0.03 0.08 0.07 0.00 0.00 -0.06 18 1 -0.01 0.00 0.01 0.00 -0.03 0.00 0.13 0.00 0.62 19 1 0.21 0.16 -0.19 -0.08 0.19 -0.14 0.00 0.00 -0.06 20 1 0.21 -0.16 -0.19 0.08 0.19 0.14 0.00 0.00 -0.06 21 1 -0.03 0.00 -0.01 0.00 -0.26 0.00 -0.55 0.00 0.35 22 8 -0.01 0.00 -0.02 -0.01 -0.06 -0.17 0.00 -0.01 -0.08 23 8 -0.01 0.00 -0.02 0.01 -0.06 0.17 0.00 0.01 -0.08 4 5 6 A A A Frequencies -- 131.8543 162.6165 167.6595 Red. masses -- 4.4020 2.6036 4.6556 Frc consts -- 0.0451 0.0406 0.0771 IR Inten -- 0.0283 0.0367 1.0864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 0.04 -0.04 0.09 0.03 0.22 0.00 -0.13 2 6 0.08 -0.04 -0.04 0.03 0.09 -0.03 0.22 0.00 -0.13 3 6 0.24 -0.10 -0.12 0.03 0.02 -0.06 0.03 0.00 -0.08 4 6 -0.24 -0.10 0.12 -0.03 0.02 0.06 0.03 0.00 -0.08 5 1 -0.13 -0.04 0.07 -0.09 0.10 0.07 0.37 0.00 -0.21 6 1 0.13 -0.04 -0.07 0.09 0.10 -0.07 0.37 0.00 -0.21 7 1 0.32 -0.11 -0.16 0.05 0.02 -0.13 0.03 0.00 -0.10 8 1 -0.32 -0.11 0.16 -0.05 0.02 0.13 0.03 0.00 -0.10 9 6 -0.14 -0.02 0.08 0.11 -0.01 -0.09 -0.08 0.00 0.03 10 1 -0.22 -0.16 0.11 0.40 0.13 -0.09 -0.18 0.00 0.01 11 1 -0.20 0.18 0.12 0.10 -0.18 -0.39 -0.05 0.00 0.14 12 6 0.14 -0.02 -0.08 -0.11 -0.01 0.09 -0.08 0.00 0.03 13 1 0.20 0.18 -0.12 -0.09 -0.18 0.39 -0.05 0.00 0.14 14 1 0.22 -0.16 -0.11 -0.40 0.13 0.09 -0.18 0.00 0.01 15 6 0.00 0.08 0.00 0.00 -0.01 0.00 -0.06 0.00 -0.01 16 6 0.07 0.05 -0.07 0.04 -0.04 -0.03 0.03 0.00 -0.05 17 6 -0.07 0.05 0.07 -0.04 -0.04 0.03 0.03 0.00 -0.05 18 1 0.00 0.17 0.00 0.00 0.11 0.00 -0.23 0.00 -0.26 19 1 0.00 0.04 -0.03 -0.01 -0.04 -0.01 0.13 -0.02 -0.07 20 1 0.00 0.04 0.03 0.00 -0.04 0.01 0.13 0.02 -0.07 21 1 0.00 0.00 0.00 0.00 -0.09 0.00 0.21 0.00 -0.08 22 8 0.06 0.05 -0.10 0.09 -0.05 -0.12 -0.14 0.02 0.20 23 8 -0.06 0.05 0.10 -0.09 -0.05 0.12 -0.14 -0.02 0.20 7 8 9 A A A Frequencies -- 232.5494 264.5598 391.1414 Red. masses -- 4.1720 4.1078 3.2720 Frc consts -- 0.1329 0.1694 0.2949 IR Inten -- 0.0749 0.7801 3.5611 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.03 0.05 -0.01 0.08 0.16 0.01 -0.05 2 6 -0.05 -0.01 0.03 0.05 0.01 0.08 0.16 -0.01 -0.05 3 6 -0.07 0.06 0.07 0.05 0.01 0.09 -0.14 0.01 0.04 4 6 0.07 0.06 -0.07 0.05 -0.01 0.09 -0.14 -0.01 0.04 5 1 0.08 -0.02 -0.06 0.01 -0.01 0.10 0.33 -0.02 -0.16 6 1 -0.08 -0.02 0.06 0.01 0.01 0.10 0.33 0.02 -0.16 7 1 -0.01 0.05 0.13 0.06 0.01 0.11 -0.25 0.03 0.08 8 1 0.01 0.05 -0.13 0.06 -0.01 0.11 -0.25 -0.03 0.08 9 6 -0.05 0.12 0.06 0.24 0.00 -0.07 -0.01 0.01 -0.10 10 1 -0.28 0.05 0.04 0.43 0.00 -0.03 0.19 0.01 -0.06 11 1 -0.02 0.21 0.29 0.18 0.01 -0.28 -0.05 -0.02 -0.30 12 6 0.05 0.12 -0.06 0.24 0.00 -0.07 -0.01 -0.01 -0.10 13 1 0.02 0.21 -0.29 0.18 -0.01 -0.29 -0.05 0.02 -0.30 14 1 0.28 0.05 -0.04 0.43 0.00 -0.03 0.19 -0.01 -0.06 15 6 0.00 0.10 0.00 -0.15 0.00 -0.03 0.03 0.00 0.01 16 6 0.08 -0.18 0.03 -0.08 0.01 -0.07 -0.11 0.00 0.17 17 6 -0.08 -0.18 -0.03 -0.08 -0.01 -0.07 -0.11 0.00 0.17 18 1 0.00 0.27 0.00 -0.18 0.00 -0.08 0.08 0.00 0.07 19 1 0.15 -0.25 0.05 -0.13 -0.03 -0.02 -0.16 0.03 0.17 20 1 -0.15 -0.25 -0.05 -0.13 0.03 -0.02 -0.16 -0.03 0.17 21 1 0.00 0.13 0.00 -0.10 0.00 -0.05 -0.02 0.00 0.03 22 8 0.20 -0.05 -0.04 -0.16 0.00 0.00 0.05 -0.01 -0.04 23 8 -0.20 -0.05 0.04 -0.16 0.00 0.00 0.05 0.01 -0.04 10 11 12 A A A Frequencies -- 527.5302 549.2822 582.5780 Red. masses -- 3.2820 5.4811 3.8362 Frc consts -- 0.5381 0.9743 0.7671 IR Inten -- 3.0243 0.0083 1.1320 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 -0.08 -0.07 0.18 -0.20 0.12 -0.03 -0.03 2 6 -0.23 0.03 0.08 0.07 0.18 0.20 -0.12 -0.03 0.02 3 6 0.09 -0.02 -0.05 0.08 0.06 0.16 0.07 -0.03 -0.04 4 6 -0.09 -0.02 0.05 -0.08 0.06 -0.16 -0.07 -0.03 0.04 5 1 0.52 0.08 -0.21 -0.04 0.02 -0.31 0.28 0.00 -0.09 6 1 -0.52 0.08 0.21 0.04 0.02 0.31 -0.28 -0.01 0.09 7 1 -0.04 0.00 0.02 -0.09 0.07 -0.09 0.04 -0.03 0.02 8 1 0.04 0.00 -0.02 0.09 0.07 0.09 -0.04 -0.03 -0.02 9 6 -0.01 0.02 -0.01 -0.16 -0.21 -0.14 -0.03 0.01 0.00 10 1 0.13 0.05 0.01 -0.25 -0.16 -0.18 0.10 0.03 0.01 11 1 -0.07 0.03 -0.20 -0.17 -0.13 -0.06 -0.06 0.02 -0.16 12 6 0.01 0.02 0.01 0.16 -0.21 0.14 0.03 0.01 0.00 13 1 0.07 0.03 0.20 0.17 -0.13 0.06 0.06 0.02 0.16 14 1 -0.13 0.05 -0.01 0.25 -0.16 0.18 -0.10 0.03 -0.01 15 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.00 16 6 0.12 -0.01 -0.10 -0.01 -0.02 0.02 -0.20 0.01 0.22 17 6 -0.12 -0.01 0.10 0.01 -0.02 -0.02 0.20 0.01 -0.22 18 1 0.00 -0.08 0.00 0.00 0.03 0.00 0.00 0.06 0.00 19 1 0.05 -0.05 -0.03 -0.01 -0.04 0.03 -0.36 -0.05 0.34 20 1 -0.05 -0.05 0.03 0.01 -0.04 -0.03 0.36 -0.05 -0.34 21 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.02 0.00 22 8 -0.03 -0.01 0.05 0.02 -0.01 -0.01 0.04 0.01 -0.09 23 8 0.03 -0.01 -0.05 -0.02 -0.01 0.01 -0.04 0.01 0.09 13 14 15 A A A Frequencies -- 597.3763 700.9834 744.6119 Red. masses -- 5.4913 1.1696 6.5785 Frc consts -- 1.1546 0.3386 2.1490 IR Inten -- 2.4054 19.8464 1.5319 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 -0.22 -0.05 -0.01 0.01 -0.03 0.00 0.01 2 6 -0.07 0.03 -0.22 -0.05 0.01 0.01 -0.03 0.00 0.01 3 6 0.02 0.32 -0.01 0.01 -0.04 -0.01 0.00 0.01 0.00 4 6 0.02 -0.32 -0.01 0.01 0.04 -0.01 0.00 -0.01 0.00 5 1 -0.04 0.22 -0.08 0.37 0.04 -0.18 0.20 0.05 -0.09 6 1 -0.04 -0.22 -0.08 0.37 -0.04 -0.18 0.20 -0.05 -0.09 7 1 0.08 0.31 0.01 0.40 -0.10 -0.21 0.17 -0.02 -0.07 8 1 0.08 -0.31 0.01 0.40 0.10 -0.21 0.17 0.02 -0.07 9 6 0.13 -0.05 0.14 0.00 -0.01 0.00 0.00 -0.01 0.01 10 1 -0.09 0.04 0.05 0.00 -0.02 0.00 0.06 0.02 0.01 11 1 0.09 0.10 0.21 0.00 0.00 0.00 -0.01 -0.03 -0.06 12 6 0.13 0.05 0.14 0.00 0.01 0.00 0.00 0.01 0.01 13 1 0.09 -0.10 0.21 0.00 0.00 0.00 -0.01 0.03 -0.06 14 1 -0.08 -0.04 0.05 0.00 0.02 0.00 0.06 -0.02 0.01 15 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.07 16 6 -0.06 0.02 0.08 0.01 0.02 0.02 -0.11 0.03 -0.07 17 6 -0.06 -0.02 0.08 0.01 -0.02 0.02 -0.11 -0.03 -0.07 18 1 0.00 0.00 0.01 -0.03 0.00 -0.02 0.38 0.00 0.27 19 1 -0.20 0.01 0.15 -0.25 -0.06 0.20 0.01 -0.27 0.12 20 1 -0.20 -0.01 0.15 -0.25 0.06 0.20 0.01 0.27 0.12 21 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.08 0.00 0.12 22 8 0.00 -0.01 -0.01 0.00 -0.03 0.00 -0.01 0.39 0.01 23 8 0.00 0.01 -0.01 0.00 0.03 0.00 -0.01 -0.39 0.01 16 17 18 A A A Frequencies -- 781.1874 817.5758 818.3675 Red. masses -- 1.1467 1.6027 1.5537 Frc consts -- 0.4123 0.6312 0.6131 IR Inten -- 15.4377 0.9707 26.5900 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 -0.07 -0.04 0.08 -0.01 0.00 -0.03 2 6 -0.04 0.00 0.02 0.07 -0.04 -0.08 0.01 0.00 0.03 3 6 -0.01 0.04 0.01 0.03 0.06 -0.02 -0.01 0.00 0.01 4 6 -0.01 -0.04 0.01 -0.03 0.06 0.02 0.01 0.00 -0.01 5 1 0.27 0.08 -0.09 0.28 0.01 -0.07 -0.13 -0.05 0.00 6 1 0.27 -0.08 -0.09 -0.28 0.01 0.07 0.13 -0.05 0.00 7 1 0.12 0.02 -0.03 -0.49 0.14 0.29 -0.02 0.00 0.02 8 1 0.12 -0.02 -0.03 0.49 0.14 -0.29 0.02 0.00 -0.02 9 6 -0.02 -0.02 0.03 -0.06 -0.02 0.00 0.04 0.00 0.01 10 1 0.19 0.10 0.02 0.10 -0.02 0.04 -0.06 -0.02 0.00 11 1 -0.05 -0.10 -0.20 -0.10 -0.01 -0.15 0.07 -0.02 0.11 12 6 -0.02 0.02 0.03 0.06 -0.02 0.00 -0.04 0.00 -0.01 13 1 -0.05 0.10 -0.20 0.10 -0.01 0.15 -0.07 -0.02 -0.11 14 1 0.19 -0.10 0.02 -0.10 -0.02 -0.04 0.06 -0.02 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 6 -0.01 -0.02 0.00 0.02 0.04 0.01 0.12 0.07 0.03 17 6 -0.01 0.02 0.00 -0.02 0.04 -0.01 -0.12 0.07 -0.03 18 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 19 1 0.38 0.18 -0.33 -0.01 0.02 0.04 -0.40 -0.20 0.48 20 1 0.38 -0.18 -0.33 0.00 0.02 -0.04 0.40 -0.20 -0.48 21 1 0.00 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 22 8 0.00 -0.01 0.00 0.03 -0.03 0.02 -0.01 -0.03 -0.01 23 8 0.00 0.01 0.00 -0.03 -0.03 -0.02 0.01 -0.03 0.01 19 20 21 A A A Frequencies -- 837.5953 849.3901 866.8171 Red. masses -- 1.9906 1.6203 3.8483 Frc consts -- 0.8228 0.6887 1.7036 IR Inten -- 0.6365 1.7944 11.9622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 -0.04 0.01 -0.01 0.04 0.01 -0.03 2 6 -0.02 -0.01 -0.06 -0.04 -0.01 -0.01 -0.04 0.01 0.03 3 6 -0.01 -0.07 -0.05 -0.06 -0.06 -0.01 0.01 -0.03 0.00 4 6 -0.01 0.07 -0.05 -0.06 0.06 -0.01 -0.01 -0.03 0.00 5 1 -0.09 -0.02 -0.04 0.26 -0.01 -0.19 -0.14 -0.01 0.05 6 1 -0.09 0.02 -0.05 0.26 0.01 -0.19 0.14 -0.01 -0.05 7 1 -0.17 -0.06 -0.12 -0.23 -0.04 0.00 0.21 -0.06 -0.11 8 1 -0.17 0.06 -0.12 -0.23 0.04 0.00 -0.21 -0.06 0.11 9 6 0.02 0.12 0.13 0.11 0.08 0.02 0.01 0.00 -0.01 10 1 0.34 0.41 0.08 -0.18 -0.16 0.06 -0.02 0.00 -0.01 11 1 0.04 -0.18 -0.22 0.09 0.31 0.29 0.02 0.01 0.04 12 6 0.02 -0.12 0.13 0.11 -0.08 0.02 -0.01 0.00 0.01 13 1 0.04 0.18 -0.22 0.09 -0.31 0.29 -0.02 0.01 -0.04 14 1 0.34 -0.41 0.08 -0.18 0.16 0.06 0.02 0.00 0.01 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 0.00 16 6 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.20 0.09 17 6 0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.20 -0.09 18 1 -0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.03 0.00 19 1 -0.10 -0.06 0.09 0.17 0.10 -0.15 0.31 0.38 -0.16 20 1 -0.10 0.06 0.09 0.17 -0.10 -0.15 -0.31 0.38 0.16 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.13 0.11 23 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.13 -0.11 22 23 24 A A A Frequencies -- 925.8637 961.4557 961.7311 Red. masses -- 2.1421 1.2948 1.7615 Frc consts -- 1.0819 0.7052 0.9599 IR Inten -- 0.6576 0.1786 0.7975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.05 0.06 -0.02 -0.01 -0.12 0.04 -0.03 2 6 0.02 -0.04 0.05 0.05 0.02 -0.01 0.12 0.04 0.03 3 6 0.08 0.13 0.03 -0.08 0.00 0.01 -0.02 -0.10 0.00 4 6 -0.08 0.13 -0.03 -0.08 0.00 0.01 0.01 -0.10 0.00 5 1 0.10 -0.23 -0.24 -0.31 -0.09 0.14 0.53 0.12 -0.32 6 1 -0.10 -0.23 0.24 -0.31 0.09 0.14 -0.53 0.12 0.32 7 1 0.26 0.11 0.08 0.40 -0.08 -0.35 0.05 -0.11 -0.11 8 1 -0.26 0.11 -0.08 0.40 0.08 -0.35 -0.04 -0.11 0.11 9 6 0.10 -0.04 0.11 0.02 0.03 0.01 0.07 0.04 0.01 10 1 0.21 -0.25 0.21 -0.01 -0.03 0.03 -0.09 0.06 -0.03 11 1 0.16 -0.21 0.12 -0.02 0.15 0.01 0.08 0.07 0.11 12 6 -0.10 -0.04 -0.11 0.02 -0.04 0.01 -0.07 0.04 -0.01 13 1 -0.16 -0.21 -0.12 -0.02 -0.15 0.01 -0.08 0.07 -0.11 14 1 -0.21 -0.25 -0.21 -0.01 0.03 0.03 0.09 0.06 0.03 15 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.00 16 6 -0.02 -0.01 0.00 0.00 0.03 0.03 0.00 0.01 0.02 17 6 0.02 -0.01 0.00 0.00 -0.03 0.03 0.00 0.01 -0.02 18 1 0.00 0.02 0.00 0.02 0.00 0.01 0.00 -0.02 0.00 19 1 0.05 0.03 -0.06 0.09 0.16 -0.12 0.03 0.01 0.01 20 1 -0.05 0.03 0.06 0.09 -0.16 -0.12 -0.03 0.00 -0.01 21 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 22 8 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 0.00 23 8 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 972.1209 1008.1316 1016.8924 Red. masses -- 3.5436 1.7772 5.8219 Frc consts -- 1.9730 1.0642 3.5470 IR Inten -- 62.0347 6.3553 2.3000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.02 0.00 0.06 -0.10 0.01 0.04 -0.03 2 6 0.02 0.02 0.02 0.00 0.06 0.10 0.01 -0.04 -0.03 3 6 0.00 -0.04 -0.01 0.06 -0.08 -0.02 -0.03 -0.02 0.02 4 6 0.00 -0.04 0.01 -0.06 -0.08 0.02 -0.03 0.02 0.02 5 1 -0.01 0.02 -0.02 -0.33 -0.04 0.01 -0.08 0.05 0.02 6 1 0.01 0.02 0.02 0.33 -0.04 -0.01 -0.08 -0.05 0.02 7 1 -0.07 -0.03 0.00 -0.51 0.01 0.25 0.12 -0.05 0.04 8 1 0.07 -0.03 0.00 0.51 0.01 -0.25 0.12 0.05 0.04 9 6 0.03 0.02 0.01 0.06 0.03 0.06 0.02 -0.03 0.01 10 1 -0.02 0.03 0.00 0.04 0.00 0.07 0.05 -0.09 0.05 11 1 0.02 0.03 0.02 0.05 0.05 0.05 -0.01 0.04 -0.02 12 6 -0.03 0.02 -0.01 -0.06 0.03 -0.06 0.02 0.03 0.01 13 1 -0.02 0.03 -0.02 -0.05 0.05 -0.05 -0.01 -0.04 -0.02 14 1 0.02 0.03 0.00 -0.04 0.00 -0.07 0.05 0.09 0.05 15 6 0.00 0.35 0.00 0.00 -0.03 0.00 0.39 0.00 0.14 16 6 -0.05 0.00 -0.08 -0.02 -0.02 0.02 -0.21 -0.04 -0.18 17 6 0.05 0.00 0.08 0.02 -0.02 -0.02 -0.21 0.04 -0.18 18 1 0.00 0.23 0.00 0.00 -0.01 0.00 0.42 0.00 0.20 19 1 -0.38 0.25 -0.15 0.12 0.01 -0.07 -0.22 -0.12 -0.13 20 1 0.38 0.25 0.15 -0.12 0.01 0.07 -0.22 0.12 -0.13 21 1 0.00 0.50 0.00 0.00 -0.05 0.00 0.32 0.00 0.16 22 8 -0.06 -0.17 0.02 0.01 0.02 0.00 0.00 -0.18 0.07 23 8 0.06 -0.17 -0.02 -0.01 0.02 0.00 0.00 0.18 0.07 28 29 30 A A A Frequencies -- 1024.9454 1051.8521 1072.3367 Red. masses -- 2.8539 2.0157 1.8904 Frc consts -- 1.7664 1.3140 1.2808 IR Inten -- 4.6113 5.3940 82.6176 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.12 0.13 -0.04 0.02 -0.05 -0.01 -0.03 0.01 2 6 0.01 0.12 0.13 0.04 0.02 0.05 -0.01 0.03 0.01 3 6 0.04 0.14 -0.04 -0.08 -0.04 0.04 0.04 -0.01 -0.01 4 6 0.04 -0.14 -0.04 0.08 -0.04 -0.04 0.04 0.01 -0.01 5 1 0.17 -0.11 0.07 -0.06 0.02 -0.04 0.03 -0.10 -0.05 6 1 0.17 0.11 0.07 0.06 0.02 0.04 0.03 0.10 -0.05 7 1 -0.19 0.16 -0.33 0.12 -0.07 -0.08 -0.13 0.02 0.06 8 1 -0.19 -0.16 -0.33 -0.12 -0.07 0.08 -0.13 -0.02 0.06 9 6 -0.03 0.15 -0.05 -0.10 0.01 0.14 -0.01 -0.01 -0.01 10 1 -0.18 0.30 -0.14 0.40 0.13 0.19 -0.02 0.05 -0.04 11 1 -0.04 0.18 -0.05 -0.21 -0.05 -0.40 0.05 -0.14 0.04 12 6 -0.03 -0.15 -0.05 0.10 0.01 -0.14 -0.01 0.01 -0.01 13 1 -0.04 -0.18 -0.05 0.21 -0.05 0.40 0.05 0.14 0.04 14 1 -0.18 -0.30 -0.14 -0.40 0.13 -0.19 -0.02 -0.05 -0.04 15 6 0.03 0.00 0.02 0.00 0.01 0.00 0.13 0.00 0.01 16 6 -0.02 -0.02 -0.03 0.03 0.01 0.01 0.06 0.10 0.05 17 6 -0.02 0.02 -0.03 -0.03 0.01 -0.01 0.06 -0.10 0.05 18 1 0.03 0.00 0.01 0.00 -0.04 0.00 0.20 0.00 0.11 19 1 -0.05 -0.10 0.04 0.01 -0.01 0.03 -0.27 0.52 -0.16 20 1 -0.05 0.10 0.04 -0.01 -0.01 -0.03 -0.27 -0.52 -0.16 21 1 0.04 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 0.05 22 8 0.01 -0.02 0.01 -0.01 0.00 -0.01 -0.09 0.00 -0.03 23 8 0.01 0.02 0.01 0.01 0.00 0.01 -0.09 0.00 -0.03 31 32 33 A A A Frequencies -- 1080.1925 1111.3702 1163.9699 Red. masses -- 3.0190 1.7462 1.5058 Frc consts -- 2.0755 1.2708 1.2020 IR Inten -- 1.4103 4.7909 9.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.10 -0.04 0.00 0.00 0.00 2 6 -0.01 0.00 -0.01 0.00 -0.10 -0.04 0.00 0.00 0.00 3 6 0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 4 6 -0.01 0.01 0.00 0.04 0.00 0.06 0.01 0.00 0.00 5 1 0.02 0.02 0.03 0.04 0.46 0.16 0.00 -0.03 -0.02 6 1 -0.02 0.02 -0.03 0.04 -0.46 0.16 0.00 0.03 -0.02 7 1 0.02 0.01 0.02 0.19 -0.02 0.24 0.01 0.00 0.05 8 1 -0.02 0.01 -0.02 0.19 0.02 0.24 0.01 0.00 0.05 9 6 0.00 0.00 -0.02 -0.03 0.11 -0.04 0.00 0.00 0.00 10 1 -0.03 -0.03 -0.01 -0.11 0.18 -0.08 -0.02 0.04 -0.02 11 1 0.01 0.03 0.05 -0.08 0.24 -0.07 0.01 -0.02 0.01 12 6 0.00 0.00 0.02 -0.03 -0.11 -0.04 0.00 0.00 0.00 13 1 -0.01 0.03 -0.05 -0.08 -0.24 -0.07 0.01 0.02 0.01 14 1 0.03 -0.03 0.01 -0.11 -0.18 -0.08 -0.02 -0.04 -0.02 15 6 0.00 0.14 0.00 0.01 0.00 0.00 -0.04 0.00 0.18 16 6 0.13 0.00 0.18 0.02 0.01 0.01 -0.02 0.03 -0.01 17 6 -0.13 0.00 -0.18 0.02 -0.01 0.01 -0.02 -0.03 -0.01 18 1 0.00 -0.28 0.00 0.03 0.00 0.02 -0.46 0.00 -0.42 19 1 0.60 0.07 -0.07 -0.05 0.08 -0.02 -0.07 0.13 -0.07 20 1 -0.60 0.07 0.07 -0.05 -0.08 -0.02 -0.07 -0.13 -0.07 21 1 0.00 0.00 0.00 -0.03 0.00 0.00 0.71 0.00 0.01 22 8 -0.12 -0.05 -0.09 -0.01 0.00 0.00 0.03 0.02 -0.04 23 8 0.12 -0.05 0.09 -0.01 0.00 0.00 0.03 -0.02 -0.04 34 35 36 A A A Frequencies -- 1187.6570 1191.3294 1198.8420 Red. masses -- 1.1792 1.1627 1.9771 Frc consts -- 0.9800 0.9723 1.6742 IR Inten -- 65.3620 0.0073 235.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 -0.03 -0.02 0.00 0.00 -0.01 2 6 0.01 -0.02 0.01 0.00 -0.03 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 -0.02 0.04 -0.06 -0.01 0.00 0.00 4 6 0.00 0.00 -0.02 0.02 0.04 0.06 -0.01 0.00 0.00 5 1 0.06 0.37 0.22 -0.06 -0.36 -0.21 -0.03 -0.21 -0.13 6 1 0.06 -0.37 0.22 0.06 -0.36 0.21 -0.03 0.21 -0.13 7 1 -0.22 0.02 -0.34 -0.24 0.05 -0.49 0.13 -0.01 0.19 8 1 -0.22 -0.02 -0.34 0.24 0.05 0.49 0.13 0.01 0.19 9 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 10 1 0.14 -0.28 0.14 -0.02 0.07 -0.03 -0.05 0.12 -0.05 11 1 -0.03 0.01 -0.04 -0.04 0.09 -0.02 -0.04 0.10 -0.02 12 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 13 1 -0.03 -0.01 -0.04 0.04 0.09 0.02 -0.04 -0.10 -0.02 14 1 0.14 0.28 0.14 0.02 0.07 0.03 -0.05 -0.12 -0.05 15 6 0.04 0.00 0.04 0.00 0.00 0.00 0.11 0.00 0.06 16 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.06 17 6 0.03 0.01 0.02 0.00 0.00 0.00 0.06 0.04 0.06 18 1 -0.03 0.00 -0.05 0.00 -0.01 0.00 0.02 0.00 -0.05 19 1 0.03 -0.06 0.07 0.03 0.00 -0.01 0.37 -0.35 0.20 20 1 0.03 0.06 0.07 -0.03 0.00 0.01 0.37 0.35 0.20 21 1 0.12 0.00 0.02 0.00 0.01 0.00 0.17 0.00 0.04 22 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 -0.03 -0.08 23 8 -0.04 0.00 -0.03 0.00 0.00 0.00 -0.11 0.03 -0.08 37 38 39 A A A Frequencies -- 1212.5923 1233.9258 1290.5948 Red. masses -- 1.0770 1.1030 1.0922 Frc consts -- 0.9330 0.9895 1.0718 IR Inten -- 0.3213 4.8138 3.6963 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.04 0.01 -0.03 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 0.04 -0.01 -0.03 0.02 0.00 -0.01 5 1 0.00 0.01 0.00 -0.02 -0.17 -0.09 -0.01 0.02 0.01 6 1 0.00 0.01 0.00 -0.02 0.17 -0.09 0.01 0.02 -0.01 7 1 0.00 0.00 0.00 0.00 0.02 0.13 0.03 -0.01 0.01 8 1 0.00 0.00 0.00 0.00 -0.02 0.13 -0.02 -0.01 -0.01 9 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.00 -0.03 10 1 0.00 0.00 0.00 0.15 -0.22 0.15 0.09 -0.42 0.14 11 1 0.00 0.00 0.00 -0.25 0.43 -0.28 -0.16 0.48 -0.15 12 6 0.00 0.00 0.00 -0.02 0.00 0.03 -0.04 -0.01 0.03 13 1 0.00 0.00 0.00 -0.25 -0.43 -0.28 0.16 0.48 0.15 14 1 0.00 0.00 0.00 0.15 0.22 0.15 -0.09 -0.42 -0.14 15 6 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 0.00 -0.03 0.01 0.00 0.00 -0.01 0.01 -0.01 17 6 0.02 0.00 0.03 0.01 0.00 0.00 0.01 0.01 0.01 18 1 0.00 -0.65 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 19 1 0.03 -0.08 0.02 -0.11 0.06 -0.01 0.03 -0.06 0.04 20 1 -0.03 -0.08 -0.02 -0.11 -0.06 -0.01 -0.03 -0.06 -0.04 21 1 0.00 0.74 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 22 8 0.01 0.01 -0.03 0.01 0.01 0.01 0.00 0.00 0.00 23 8 -0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1305.0082 1324.0228 1370.2919 Red. masses -- 1.2559 1.9313 1.3238 Frc consts -- 1.2602 1.9947 1.4646 IR Inten -- 0.5259 9.8546 0.9090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.05 -0.06 -0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.02 0.05 -0.06 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 0.02 0.08 0.01 -0.01 0.03 4 6 0.00 0.00 0.00 0.06 -0.02 0.08 -0.01 -0.01 -0.03 5 1 0.00 -0.01 -0.01 -0.04 -0.14 -0.12 0.03 0.23 0.13 6 1 0.00 -0.01 0.01 -0.04 0.14 -0.12 -0.03 0.23 -0.13 7 1 0.00 0.00 0.01 0.06 0.02 0.03 -0.16 -0.01 -0.28 8 1 0.00 0.00 -0.01 0.06 -0.02 0.03 0.16 -0.01 0.28 9 6 0.00 0.00 -0.01 -0.06 0.13 -0.05 -0.05 0.08 -0.05 10 1 0.00 -0.07 0.02 0.23 -0.42 0.23 0.18 -0.35 0.17 11 1 -0.02 0.06 -0.03 0.13 -0.27 0.14 0.13 -0.29 0.13 12 6 0.00 0.00 0.01 -0.06 -0.13 -0.05 0.05 0.08 0.05 13 1 0.02 0.07 0.03 0.13 0.27 0.13 -0.13 -0.29 -0.13 14 1 0.00 -0.07 -0.02 0.23 0.42 0.23 -0.18 -0.35 -0.17 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.06 -0.06 0.05 -0.02 0.03 0.00 0.00 0.00 0.00 17 6 -0.06 -0.06 -0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 18 1 0.00 -0.40 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 1 -0.36 0.46 -0.22 0.14 -0.07 0.02 -0.01 0.00 0.00 20 1 0.36 0.46 0.22 0.14 0.07 0.02 0.01 0.00 0.00 21 1 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.01 0.00 22 8 0.02 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1405.1416 1459.6278 1461.2583 Red. masses -- 1.5824 1.3463 2.8439 Frc consts -- 1.8408 1.6900 3.5778 IR Inten -- 2.7879 5.4396 58.7494 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.01 -0.09 -0.05 2 6 0.00 -0.06 0.02 0.00 0.00 0.00 -0.01 0.09 -0.05 3 6 0.06 0.04 0.08 0.00 0.00 0.00 0.06 -0.06 0.05 4 6 -0.06 0.04 -0.08 0.00 0.00 0.00 0.06 0.06 0.05 5 1 0.06 0.40 0.25 0.00 0.01 0.01 -0.01 0.12 0.08 6 1 -0.06 0.40 -0.25 0.00 0.01 -0.01 -0.01 -0.12 0.08 7 1 -0.15 0.05 -0.32 -0.01 0.00 -0.01 -0.18 -0.04 -0.10 8 1 0.15 0.05 0.32 0.01 0.00 0.01 -0.18 0.04 -0.10 9 6 0.06 -0.05 0.06 0.00 0.00 0.00 -0.01 -0.07 0.00 10 1 -0.11 0.23 -0.08 -0.01 0.00 0.00 -0.02 0.20 -0.10 11 1 -0.06 0.18 -0.09 -0.01 0.01 -0.01 -0.12 0.24 -0.05 12 6 -0.06 -0.05 -0.06 0.00 0.00 0.00 -0.01 0.07 0.00 13 1 0.06 0.18 0.09 0.01 0.01 0.01 -0.12 -0.24 -0.05 14 1 0.11 0.23 0.08 0.01 0.00 0.00 -0.02 -0.20 -0.10 15 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 0.00 -0.03 16 6 0.00 0.00 0.00 0.04 -0.03 0.04 -0.07 0.23 -0.01 17 6 0.00 0.00 0.00 -0.05 -0.03 -0.04 -0.07 -0.23 -0.01 18 1 0.00 -0.03 0.00 0.00 0.69 0.00 0.05 0.00 0.07 19 1 0.00 0.00 0.00 -0.10 0.15 -0.05 0.41 -0.16 0.18 20 1 0.00 0.00 0.00 0.11 0.15 0.05 0.41 0.16 0.17 21 1 0.00 -0.04 0.00 0.00 0.65 0.00 0.01 0.00 -0.03 22 8 0.00 0.00 0.00 -0.04 0.02 -0.02 0.02 -0.03 0.01 23 8 0.00 0.00 0.00 0.04 0.02 0.02 0.02 0.03 0.01 46 47 48 A A A Frequencies -- 1483.5627 1518.1595 1539.0051 Red. masses -- 1.8468 1.0984 1.2156 Frc consts -- 2.3949 1.4916 1.6964 IR Inten -- 9.6883 0.8050 9.8846 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.04 -0.01 -0.01 -0.02 0.00 -0.04 -0.02 2 6 -0.02 -0.12 -0.04 0.01 -0.01 0.02 0.00 0.04 -0.02 3 6 0.06 0.00 0.13 0.00 0.01 -0.01 0.01 -0.01 0.02 4 6 0.06 0.00 0.13 0.00 0.01 0.01 0.01 0.01 0.02 5 1 -0.07 -0.25 -0.26 0.00 0.06 0.02 0.00 0.03 0.02 6 1 -0.07 0.25 -0.26 0.00 0.06 -0.02 0.00 -0.03 0.02 7 1 -0.22 0.01 -0.48 0.01 0.01 0.02 -0.02 -0.01 -0.01 8 1 -0.22 -0.01 -0.48 -0.01 0.01 -0.02 -0.02 0.01 -0.01 9 6 -0.01 -0.03 -0.01 -0.03 -0.04 -0.03 -0.04 -0.04 -0.04 10 1 -0.11 0.10 -0.09 0.45 0.21 -0.01 0.44 0.23 -0.02 11 1 -0.06 0.07 -0.08 0.01 0.24 0.43 0.00 0.25 0.42 12 6 -0.01 0.03 -0.01 0.03 -0.04 0.03 -0.04 0.04 -0.04 13 1 -0.06 -0.07 -0.08 -0.01 0.24 -0.43 0.00 -0.25 0.42 14 1 -0.11 -0.10 -0.09 -0.45 0.21 0.01 0.44 -0.23 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 16 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 17 6 0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.05 0.00 18 1 -0.01 0.00 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.03 19 1 -0.04 0.02 -0.04 -0.02 0.01 0.00 -0.07 0.03 -0.05 20 1 -0.04 -0.02 -0.04 0.02 0.01 0.00 -0.07 -0.03 -0.05 21 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 49 50 51 A A A Frequencies -- 1568.9698 1573.4515 1613.1594 Red. masses -- 2.6892 1.2356 3.8027 Frc consts -- 3.9003 1.8023 5.8304 IR Inten -- 18.6498 1.1826 1.7837 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.19 0.09 0.00 -0.05 -0.02 0.07 0.12 0.21 2 6 0.02 -0.19 0.09 0.00 0.05 -0.02 -0.07 0.12 -0.22 3 6 -0.03 0.08 -0.09 0.01 -0.02 0.02 0.08 -0.09 0.21 4 6 -0.03 -0.08 -0.09 0.01 0.02 0.02 -0.08 -0.09 -0.21 5 1 -0.01 -0.17 -0.13 0.00 0.04 0.03 0.00 -0.44 -0.09 6 1 -0.01 0.17 -0.13 0.00 -0.04 0.03 0.00 -0.44 0.09 7 1 0.03 0.08 0.00 -0.01 -0.02 0.00 -0.15 -0.10 -0.24 8 1 0.03 -0.08 0.00 -0.01 0.02 0.00 0.15 -0.10 0.24 9 6 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.02 0.01 0.03 10 1 0.31 0.01 0.06 -0.07 0.00 -0.02 0.21 0.00 0.07 11 1 0.06 0.04 0.26 -0.01 0.00 -0.06 0.03 0.05 0.13 12 6 -0.02 -0.02 -0.01 0.00 0.01 0.00 -0.02 0.01 -0.03 13 1 0.06 -0.04 0.26 -0.01 0.00 -0.06 -0.03 0.05 -0.13 14 1 0.31 -0.01 0.06 -0.07 0.00 -0.02 -0.21 0.00 -0.07 15 6 -0.06 0.00 -0.03 -0.08 0.00 -0.03 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 -0.05 0.01 0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.05 0.01 -0.01 0.00 0.00 18 1 0.23 0.00 0.36 0.38 0.00 0.57 0.00 0.00 0.00 19 1 0.08 -0.05 0.13 -0.04 0.02 -0.04 -0.02 -0.01 0.02 20 1 0.08 0.05 0.13 -0.04 -0.02 -0.04 0.02 -0.01 -0.02 21 1 0.38 0.00 -0.12 0.66 0.00 -0.19 0.00 0.00 0.00 22 8 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2966.7174 3016.5034 3032.3292 Red. masses -- 1.0723 1.0614 1.0605 Frc consts -- 5.5608 5.6902 5.7454 IR Inten -- 203.6930 36.2144 76.3858 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 8 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 9 6 0.00 0.00 0.00 0.04 0.03 0.02 -0.03 -0.03 -0.02 10 1 0.00 0.00 0.01 0.09 -0.13 -0.36 -0.10 0.15 0.40 11 1 0.01 0.00 0.00 -0.53 -0.18 0.15 0.50 0.17 -0.15 12 6 0.00 0.00 0.00 -0.04 0.03 -0.02 -0.03 0.03 -0.03 13 1 0.01 0.00 0.00 0.53 -0.18 -0.15 0.48 -0.16 -0.14 14 1 0.00 0.00 0.01 -0.09 -0.13 0.36 -0.11 -0.16 0.44 15 6 -0.07 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.79 0.00 -0.58 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.02 0.00 0.16 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3033.4213 3058.2857 3111.5213 Red. masses -- 1.1031 1.1034 1.0958 Frc consts -- 5.9806 6.0807 6.2506 IR Inten -- 3.8331 54.7732 40.9639 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 9 6 0.04 -0.01 -0.05 0.04 0.00 -0.05 0.00 0.00 0.00 10 1 -0.11 0.21 0.55 -0.10 0.19 0.49 0.00 0.00 0.00 11 1 -0.34 -0.12 0.08 -0.42 -0.15 0.10 0.00 0.00 0.00 12 6 -0.04 -0.01 0.05 0.04 0.00 -0.05 0.00 0.00 0.00 13 1 0.38 -0.14 -0.09 -0.42 0.15 0.10 0.00 0.00 0.00 14 1 0.10 0.20 -0.52 -0.10 -0.19 0.49 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.09 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.07 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.96 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 59 60 A A A Frequencies -- 3160.3573 3163.3353 3182.8068 Red. masses -- 1.0857 1.0878 1.0910 Frc consts -- 6.3891 6.4135 6.5119 IR Inten -- 17.9997 2.4069 29.6887 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.02 -0.04 2 6 0.01 0.01 0.02 0.01 0.01 0.01 0.02 0.02 0.04 3 6 -0.01 -0.05 0.00 -0.01 -0.06 0.00 0.00 0.03 0.00 4 6 0.01 -0.05 0.00 -0.01 0.06 0.00 0.00 0.03 0.00 5 1 0.13 -0.16 0.24 -0.09 0.11 -0.16 0.26 -0.31 0.49 6 1 -0.13 -0.16 -0.24 -0.08 -0.10 -0.16 -0.26 -0.31 -0.49 7 1 0.09 0.63 -0.03 0.09 0.66 -0.03 -0.04 -0.31 0.02 8 1 -0.08 0.62 0.03 0.09 -0.67 -0.03 0.04 -0.31 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 -0.01 -0.03 0.00 0.00 -0.01 11 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 14 1 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 3198.6379 3240.2387 3259.6212 Red. masses -- 1.0968 1.0893 1.1027 Frc consts -- 6.6114 6.7380 6.9028 IR Inten -- 25.2831 0.3586 8.2280 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.27 -0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.27 0.34 0.52 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.20 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.03 -0.20 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.04 -0.04 -0.02 -0.04 -0.04 17 6 0.00 0.00 0.00 0.02 -0.04 0.04 -0.02 0.04 -0.04 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 19 1 0.00 0.00 0.00 0.21 0.43 0.52 0.20 0.44 0.51 20 1 0.00 0.00 0.00 -0.21 0.43 -0.51 0.20 -0.44 0.51 21 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.884891806.510211946.01953 X 0.99964 0.00000 0.02683 Y 0.00000 1.00000 -0.00004 Z -0.02683 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09375 0.04795 0.04451 Rotational constants (GHZ): 1.95343 0.99902 0.92740 1 imaginary frequencies ignored. Zero-point vibrational energy 507886.4 (Joules/Mol) 121.38777 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 94.78 159.98 189.71 233.97 241.22 (Kelvin) 334.59 380.64 562.76 759.00 790.29 838.20 859.49 1008.56 1071.33 1123.95 1176.31 1177.45 1205.11 1222.08 1247.15 1332.11 1383.32 1383.71 1398.66 1450.47 1463.08 1474.67 1513.38 1542.85 1554.15 1599.01 1674.69 1708.77 1714.06 1724.86 1744.65 1775.34 1856.88 1877.61 1904.97 1971.54 2021.68 2100.08 2102.42 2134.51 2184.29 2214.28 2257.39 2263.84 2320.97 4268.44 4340.07 4362.84 4364.41 4400.19 4476.78 4547.04 4551.33 4579.34 4602.12 4661.97 4689.86 Zero-point correction= 0.193444 (Hartree/Particle) Thermal correction to Energy= 0.202931 Thermal correction to Enthalpy= 0.203876 Thermal correction to Gibbs Free Energy= 0.158438 Sum of electronic and zero-point Energies= -500.297143 Sum of electronic and thermal Energies= -500.287655 Sum of electronic and thermal Enthalpies= -500.286711 Sum of electronic and thermal Free Energies= -500.332149 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.341 36.671 95.632 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.564 Vibrational 125.564 30.709 25.100 Vibration 1 0.597 1.971 4.273 Vibration 2 0.607 1.940 3.248 Vibration 3 0.612 1.921 2.919 Vibration 4 0.623 1.888 2.519 Vibration 5 0.624 1.882 2.462 Vibration 6 0.653 1.791 1.859 Vibration 7 0.671 1.738 1.631 Vibration 8 0.759 1.489 0.996 Vibration 9 0.882 1.189 0.593 Vibration 10 0.905 1.141 0.546 Vibration 11 0.939 1.069 0.481 Vibration 12 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.132993D-72 -72.876171 -167.803585 Total V=0 0.126349D+17 16.101573 37.075243 Vib (Bot) 0.279641D-86 -86.553400 -199.296568 Vib (Bot) 1 0.313257D+01 0.495900 1.141852 Vib (Bot) 2 0.184152D+01 0.265177 0.610593 Vib (Bot) 3 0.154542D+01 0.189046 0.435295 Vib (Bot) 4 0.124220D+01 0.094191 0.216882 Vib (Bot) 5 0.120291D+01 0.080232 0.184742 Vib (Bot) 6 0.846004D+00 -0.072628 -0.167231 Vib (Bot) 7 0.732511D+00 -0.135186 -0.311277 Vib (Bot) 8 0.458618D+00 -0.338549 -0.779538 Vib (Bot) 9 0.303862D+00 -0.517323 -1.191180 Vib (Bot) 10 0.285902D+00 -0.543783 -1.252108 Vib (Bot) 11 0.260890D+00 -0.583543 -1.343658 Vib (Bot) 12 0.250634D+00 -0.600961 -1.383763 Vib (V=0) 0.265671D+03 2.424345 5.582260 Vib (V=0) 1 0.367222D+01 0.564928 1.300796 Vib (V=0) 2 0.240820D+01 0.381692 0.878878 Vib (V=0) 3 0.212429D+01 0.327214 0.753438 Vib (V=0) 4 0.183905D+01 0.264593 0.609249 Vib (V=0) 5 0.180268D+01 0.255920 0.589277 Vib (V=0) 6 0.148271D+01 0.171057 0.393873 Vib (V=0) 7 0.138689D+01 0.142042 0.327063 Vib (V=0) 8 0.117848D+01 0.071321 0.164222 Vib (V=0) 9 0.108509D+01 0.035466 0.081665 Vib (V=0) 10 0.107597D+01 0.031800 0.073221 Vib (V=0) 11 0.106397D+01 0.026930 0.062008 Vib (V=0) 12 0.105930D+01 0.025019 0.057609 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.645133D+06 5.809649 13.377212 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003040 0.000000005 -0.000003360 2 6 -0.000001429 0.000000395 -0.000000304 3 6 -0.000003065 0.000001179 -0.000000087 4 6 -0.000003622 -0.000001646 0.000006580 5 1 -0.000000863 -0.000000256 0.000000150 6 1 -0.000000388 -0.000000884 -0.000000939 7 1 -0.000002027 0.000000319 0.000002117 8 1 0.000000758 -0.000000183 -0.000000637 9 6 0.000000887 0.000001304 -0.000001375 10 1 0.000002696 0.000000889 -0.000001362 11 1 0.000000586 -0.000000589 -0.000002866 12 6 0.000002095 0.000001518 -0.000002205 13 1 0.000000102 -0.000000187 0.000000028 14 1 -0.000000280 0.000000138 -0.000001215 15 6 -0.000004927 -0.000012937 0.000002614 16 6 -0.000005780 0.000003011 -0.000008746 17 6 0.000016061 -0.000006622 0.000002852 18 1 0.000001532 -0.000001787 0.000002561 19 1 -0.000003796 -0.000001111 0.000002778 20 1 0.000004467 -0.000001306 -0.000001603 21 1 -0.000000569 0.000001209 0.000001989 22 8 0.000009673 0.000009014 0.000002993 23 8 -0.000015152 0.000008527 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016061 RMS 0.000004374 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009564 RMS 0.000001601 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02814 0.00047 0.00208 0.00262 0.00321 Eigenvalues --- 0.00509 0.00838 0.01271 0.01404 0.01456 Eigenvalues --- 0.01608 0.01637 0.01909 0.02001 0.02555 Eigenvalues --- 0.02822 0.03232 0.03250 0.03519 0.03646 Eigenvalues --- 0.03880 0.03981 0.04419 0.04942 0.05117 Eigenvalues --- 0.05644 0.05955 0.06977 0.07200 0.08428 Eigenvalues --- 0.08962 0.09810 0.10320 0.11072 0.11541 Eigenvalues --- 0.11834 0.12364 0.13155 0.14698 0.17379 Eigenvalues --- 0.22025 0.23168 0.24435 0.26721 0.28152 Eigenvalues --- 0.29530 0.29696 0.31246 0.32495 0.32655 Eigenvalues --- 0.32770 0.33124 0.34548 0.35129 0.35372 Eigenvalues --- 0.35381 0.35551 0.35788 0.35961 0.40530 Eigenvalues --- 0.42061 0.42958 0.43983 Eigenvectors required to have negative eigenvalues: R11 R8 D83 D81 D96 1 0.54417 0.54417 0.15999 -0.15996 -0.14213 D90 D12 D6 D17 D37 1 0.14212 -0.12527 0.12527 0.11899 -0.11898 Angle between quadratic step and forces= 79.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022793 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66724 0.00000 0.00000 -0.00002 -0.00002 2.66722 R2 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.61305 0.00000 0.00000 0.00001 0.00001 2.61306 R5 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R6 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R7 2.86224 0.00000 0.00000 -0.00001 -0.00001 2.86224 R8 4.34831 0.00000 0.00000 0.00002 0.00002 4.34832 R9 2.05777 0.00000 0.00000 0.00000 0.00000 2.05777 R10 2.86223 0.00000 0.00000 0.00001 0.00001 2.86224 R11 4.34855 0.00000 0.00000 -0.00023 -0.00023 4.34832 R12 2.07552 0.00000 0.00000 0.00001 0.00001 2.07553 R13 2.07629 0.00000 0.00000 0.00000 0.00000 2.07629 R14 2.94355 0.00000 0.00000 0.00000 0.00000 2.94355 R15 4.42280 0.00000 0.00000 -0.00081 -0.00081 4.42199 R16 2.07628 0.00000 0.00000 0.00000 0.00000 2.07629 R17 2.07553 0.00000 0.00000 -0.00001 -0.00001 2.07553 R18 4.42098 0.00000 0.00000 0.00101 0.00101 4.42199 R19 2.08725 0.00000 0.00000 0.00000 0.00000 2.08725 R20 2.06654 0.00000 0.00000 0.00001 0.00001 2.06655 R21 2.68443 -0.00001 0.00000 -0.00004 -0.00004 2.68440 R22 2.68436 0.00001 0.00000 0.00004 0.00004 2.68440 R23 2.61424 0.00000 0.00000 0.00001 0.00001 2.61425 R24 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R25 2.63211 0.00000 0.00000 0.00001 0.00001 2.63212 R26 2.04355 0.00000 0.00000 0.00000 0.00000 2.04356 R27 2.63215 -0.00001 0.00000 -0.00003 -0.00003 2.63212 A1 2.06893 0.00000 0.00000 0.00000 0.00000 2.06893 A2 2.09023 0.00000 0.00000 0.00001 0.00001 2.09024 A3 2.09669 0.00000 0.00000 -0.00001 -0.00001 2.09668 A4 2.06894 0.00000 0.00000 -0.00001 -0.00001 2.06893 A5 2.09025 0.00000 0.00000 0.00000 0.00000 2.09024 A6 2.09667 0.00000 0.00000 0.00001 0.00001 2.09668 A7 2.07697 0.00000 0.00000 -0.00002 -0.00002 2.07695 A8 2.10612 0.00000 0.00000 -0.00005 -0.00005 2.10607 A9 1.69852 0.00000 0.00000 -0.00003 -0.00003 1.69849 A10 2.02367 0.00000 0.00000 0.00002 0.00002 2.02368 A11 1.73621 0.00000 0.00000 0.00005 0.00005 1.73626 A12 1.64384 0.00000 0.00000 0.00010 0.00010 1.64394 A13 2.07696 0.00000 0.00000 -0.00001 -0.00001 2.07695 A14 2.10601 0.00000 0.00000 0.00006 0.00006 2.10607 A15 1.69850 0.00000 0.00000 -0.00001 -0.00001 1.69849 A16 2.02370 0.00000 0.00000 -0.00002 -0.00002 2.02368 A17 1.73626 0.00000 0.00000 0.00000 0.00000 1.73626 A18 1.64400 0.00000 0.00000 -0.00006 -0.00006 1.64394 A19 1.92277 0.00000 0.00000 -0.00003 -0.00003 1.92274 A20 1.88593 0.00000 0.00000 0.00004 0.00004 1.88597 A21 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A22 1.83826 0.00000 0.00000 -0.00001 -0.00001 1.83825 A23 1.93667 0.00000 0.00000 -0.00001 -0.00001 1.93667 A24 1.90561 0.00000 0.00000 0.00001 0.00001 1.90562 A25 1.77286 0.00000 0.00000 0.00026 0.00026 1.77312 A26 1.96918 0.00000 0.00000 0.00000 0.00000 1.96917 A27 1.88601 0.00000 0.00000 -0.00004 -0.00004 1.88597 A28 1.92271 0.00000 0.00000 0.00003 0.00003 1.92274 A29 1.90563 0.00000 0.00000 -0.00001 -0.00001 1.90562 A30 1.93667 0.00000 0.00000 0.00000 0.00000 1.93667 A31 1.83823 0.00000 0.00000 0.00002 0.00002 1.83825 A32 1.77339 0.00000 0.00000 -0.00027 -0.00027 1.77312 A33 1.93007 0.00000 0.00000 -0.00002 -0.00002 1.93005 A34 1.91795 0.00000 0.00000 0.00000 0.00000 1.91795 A35 1.91794 0.00000 0.00000 0.00001 0.00001 1.91795 A36 1.91218 0.00000 0.00000 0.00002 0.00002 1.91220 A37 1.91222 0.00000 0.00000 -0.00002 -0.00002 1.91220 A38 1.87259 0.00000 0.00000 0.00002 0.00002 1.87260 A39 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A40 1.54608 0.00000 0.00000 -0.00003 -0.00003 1.54605 A41 1.78479 0.00000 0.00000 0.00004 0.00004 1.78483 A42 2.22088 0.00000 0.00000 0.00001 0.00001 2.22089 A43 1.90158 0.00000 0.00000 -0.00002 -0.00002 1.90156 A44 2.03264 0.00000 0.00000 0.00000 0.00000 2.03264 A45 1.86839 0.00000 0.00000 -0.00001 -0.00001 1.86838 A46 1.54588 0.00000 0.00000 0.00017 0.00017 1.54605 A47 1.78497 0.00000 0.00000 -0.00013 -0.00013 1.78483 A48 2.22093 0.00000 0.00000 -0.00004 -0.00004 2.22089 A49 1.90153 0.00000 0.00000 0.00003 0.00003 1.90156 A50 2.03265 0.00000 0.00000 -0.00001 -0.00001 2.03264 A51 1.81550 0.00000 0.00000 -0.00009 -0.00009 1.81541 A52 1.81544 0.00000 0.00000 -0.00004 -0.00004 1.81541 A53 1.84716 0.00000 0.00000 0.00005 0.00005 1.84721 A54 1.84720 0.00000 0.00000 0.00002 0.00002 1.84721 D1 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 D2 -2.89309 0.00000 0.00000 0.00010 0.00010 -2.89298 D3 2.89288 0.00000 0.00000 0.00010 0.00010 2.89298 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 2.98726 0.00000 0.00000 -0.00002 -0.00002 2.98724 D6 -0.58101 0.00000 0.00000 0.00005 0.00005 -0.58096 D7 1.15236 0.00000 0.00000 -0.00001 -0.00001 1.15234 D8 0.09521 0.00000 0.00000 -0.00001 -0.00001 0.09520 D9 2.81012 0.00000 0.00000 0.00006 0.00006 2.81018 D10 -1.73969 0.00000 0.00000 0.00000 0.00000 -1.73970 D11 -2.98717 0.00000 0.00000 -0.00007 -0.00007 -2.98724 D12 0.58090 0.00000 0.00000 0.00006 0.00006 0.58096 D13 -1.15232 0.00000 0.00000 -0.00003 -0.00003 -1.15234 D14 -0.09514 0.00000 0.00000 -0.00006 -0.00006 -0.09520 D15 -2.81025 0.00000 0.00000 0.00007 0.00007 -2.81018 D16 1.73971 0.00000 0.00000 -0.00002 -0.00002 1.73970 D17 -0.55007 0.00000 0.00000 -0.00041 -0.00041 -0.55048 D18 1.55853 0.00000 0.00000 -0.00045 -0.00045 1.55809 D19 -2.72500 0.00000 0.00000 -0.00043 -0.00043 -2.72543 D20 3.00562 0.00000 0.00000 -0.00028 -0.00028 3.00534 D21 -1.16897 0.00000 0.00000 -0.00031 -0.00031 -1.16928 D22 0.83068 0.00000 0.00000 -0.00030 -0.00030 0.83039 D23 1.21381 0.00000 0.00000 -0.00039 -0.00039 1.21342 D24 -2.96077 0.00000 0.00000 -0.00043 -0.00043 -2.96120 D25 -0.96112 0.00000 0.00000 -0.00041 -0.00041 -0.96153 D26 0.99665 0.00000 0.00000 -0.00014 -0.00014 0.99651 D27 -3.03975 0.00000 0.00000 -0.00012 -0.00012 -3.03987 D28 -1.00134 0.00000 0.00000 -0.00011 -0.00011 -1.00145 D29 3.11080 0.00000 0.00000 -0.00015 -0.00015 3.11066 D30 -0.92559 0.00000 0.00000 -0.00013 -0.00013 -0.92572 D31 1.11282 0.00000 0.00000 -0.00012 -0.00012 1.11270 D32 -1.12696 0.00000 0.00000 -0.00010 -0.00010 -1.12706 D33 1.11983 0.00000 0.00000 -0.00008 -0.00008 1.11975 D34 -3.12495 0.00000 0.00000 -0.00007 -0.00007 -3.12502 D35 2.72586 0.00000 0.00000 -0.00044 -0.00044 2.72542 D36 -1.55764 0.00000 0.00000 -0.00045 -0.00045 -1.55809 D37 0.55088 0.00000 0.00000 -0.00040 -0.00040 0.55047 D38 -0.83003 0.00000 0.00000 -0.00037 -0.00037 -0.83039 D39 1.16965 0.00000 0.00000 -0.00037 -0.00037 1.16928 D40 -3.00501 0.00000 0.00000 -0.00033 -0.00033 -3.00534 D41 0.96193 0.00000 0.00000 -0.00040 -0.00040 0.96153 D42 2.96161 0.00000 0.00000 -0.00041 -0.00041 2.96120 D43 -1.21306 0.00000 0.00000 -0.00037 -0.00037 -1.21342 D44 -0.99636 0.00000 0.00000 -0.00015 -0.00015 -0.99651 D45 3.04002 0.00000 0.00000 -0.00015 -0.00015 3.03987 D46 1.00160 0.00000 0.00000 -0.00015 -0.00015 1.00145 D47 -3.11052 0.00000 0.00000 -0.00014 -0.00014 -3.11066 D48 0.92586 0.00000 0.00000 -0.00014 -0.00014 0.92572 D49 -1.11256 0.00000 0.00000 -0.00014 -0.00014 -1.11270 D50 1.12717 0.00000 0.00000 -0.00011 -0.00011 1.12706 D51 -1.11964 0.00000 0.00000 -0.00011 -0.00011 -1.11975 D52 3.12512 0.00000 0.00000 -0.00010 -0.00010 3.12502 D53 -0.62018 0.00000 0.00000 0.00038 0.00038 -0.61980 D54 -2.64991 0.00000 0.00000 0.00035 0.00035 -2.64956 D55 1.57336 0.00000 0.00000 0.00035 0.00035 1.57371 D56 -0.00054 0.00000 0.00000 0.00054 0.00054 0.00000 D57 -2.09791 0.00000 0.00000 0.00059 0.00059 -2.09732 D58 2.16675 0.00000 0.00000 0.00057 0.00057 2.16732 D59 -2.16791 0.00000 0.00000 0.00059 0.00059 -2.16732 D60 2.01791 0.00000 0.00000 0.00064 0.00064 2.01855 D61 -0.00062 0.00000 0.00000 0.00063 0.00063 0.00000 D62 2.09672 0.00000 0.00000 0.00060 0.00060 2.09732 D63 -0.00065 0.00000 0.00000 0.00065 0.00065 0.00000 D64 -2.01918 0.00000 0.00000 0.00064 0.00064 -2.01855 D65 -0.34100 0.00000 0.00000 -0.00050 -0.00050 -0.34149 D66 0.61943 0.00000 0.00000 0.00037 0.00037 0.61980 D67 -1.57406 0.00000 0.00000 0.00035 0.00035 -1.57371 D68 2.64921 0.00000 0.00000 0.00035 0.00035 2.64956 D69 0.34207 0.00000 0.00000 -0.00058 -0.00058 0.34149 D70 -1.78297 0.00000 0.00000 -0.00028 -0.00028 -1.78325 D71 2.37630 0.00000 0.00000 -0.00027 -0.00027 2.37604 D72 0.30170 0.00000 0.00000 -0.00026 -0.00026 0.30144 D73 1.78299 0.00000 0.00000 0.00026 0.00026 1.78325 D74 -2.37626 0.00000 0.00000 0.00023 0.00023 -2.37604 D75 -0.30169 0.00000 0.00000 0.00025 0.00025 -0.30144 D76 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D77 -1.77282 0.00000 0.00000 -0.00003 -0.00003 -1.77285 D78 1.91792 0.00000 0.00000 0.00002 0.00002 1.91794 D79 1.77271 0.00000 0.00000 0.00014 0.00014 1.77285 D80 0.00006 0.00000 0.00000 -0.00005 -0.00005 0.00000 D81 -2.59239 0.00000 0.00000 0.00000 0.00000 -2.59239 D82 -1.91805 0.00000 0.00000 0.00011 0.00011 -1.91794 D83 2.59248 0.00000 0.00000 -0.00008 -0.00008 2.59240 D84 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D85 0.64732 0.00000 0.00000 0.00025 0.00025 0.64757 D86 -1.28066 0.00000 0.00000 0.00025 0.00025 -1.28041 D87 2.44504 0.00000 0.00000 0.00029 0.00029 2.44533 D88 -2.16080 0.00000 0.00000 0.00014 0.00014 -2.16065 D89 -0.18735 0.00000 0.00000 0.00018 0.00018 -0.18717 D90 2.47158 0.00000 0.00000 0.00016 0.00016 2.47174 D91 -0.64786 0.00000 0.00000 0.00029 0.00029 -0.64757 D92 1.28001 0.00000 0.00000 0.00040 0.00040 1.28041 D93 -2.44568 0.00000 0.00000 0.00035 0.00035 -2.44533 D94 2.16085 0.00000 0.00000 -0.00020 -0.00020 2.16065 D95 0.18730 0.00000 0.00000 -0.00014 -0.00014 0.18717 D96 -2.47166 0.00000 0.00000 -0.00008 -0.00008 -2.47174 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-6.346365D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4114 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3828 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0871 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0889 -DE/DX = 0.0 ! ! R7 R(3,12) 1.5146 -DE/DX = 0.0 ! ! R8 R(3,17) 2.301 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0889 -DE/DX = 0.0 ! ! R10 R(4,9) 1.5146 -DE/DX = 0.0 ! ! R11 R(4,16) 2.3012 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0983 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0987 -DE/DX = 0.0 ! ! R14 R(9,12) 1.5577 -DE/DX = 0.0 ! ! R15 R(10,19) 2.3404 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0987 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0983 -DE/DX = 0.0 ! ! R18 R(14,20) 2.3395 -DE/DX = 0.0 ! ! R19 R(15,18) 1.1045 -DE/DX = 0.0 ! ! R20 R(15,21) 1.0936 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4205 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4205 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3834 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0814 -DE/DX = 0.0 ! ! R25 R(16,22) 1.3929 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0814 -DE/DX = 0.0 ! ! R27 R(17,23) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.5411 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.7616 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1317 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.5415 -DE/DX = 0.0 ! ! A5 A(1,2,6) 119.7623 -DE/DX = 0.0 ! ! A6 A(3,2,6) 120.1303 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0014 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.6719 -DE/DX = 0.0 ! ! A9 A(2,3,17) 97.318 -DE/DX = 0.0 ! ! A10 A(7,3,12) 115.9476 -DE/DX = 0.0 ! ! A11 A(7,3,17) 99.4774 -DE/DX = 0.0 ! ! A12 A(12,3,17) 94.1849 -DE/DX = 0.0 ! ! A13 A(1,4,8) 119.0012 -DE/DX = 0.0 ! ! A14 A(1,4,9) 120.6656 -DE/DX = 0.0 ! ! A15 A(1,4,16) 97.3168 -DE/DX = 0.0 ! ! A16 A(8,4,9) 115.9495 -DE/DX = 0.0 ! ! A17 A(8,4,16) 99.4805 -DE/DX = 0.0 ! ! A18 A(9,4,16) 94.1941 -DE/DX = 0.0 ! ! A19 A(4,9,10) 110.1667 -DE/DX = 0.0 ! ! A20 A(4,9,11) 108.0556 -DE/DX = 0.0 ! ! A21 A(4,9,12) 112.8256 -DE/DX = 0.0 ! ! A22 A(10,9,11) 105.3245 -DE/DX = 0.0 ! ! A23 A(10,9,12) 110.9631 -DE/DX = 0.0 ! ! A24 A(11,9,12) 109.1834 -DE/DX = 0.0 ! ! A25 A(9,10,19) 101.5772 -DE/DX = 0.0 ! ! A26 A(3,12,9) 112.8255 -DE/DX = 0.0 ! ! A27 A(3,12,13) 108.0601 -DE/DX = 0.0 ! ! A28 A(3,12,14) 110.1632 -DE/DX = 0.0 ! ! A29 A(9,12,13) 109.1846 -DE/DX = 0.0 ! ! A30 A(9,12,14) 110.963 -DE/DX = 0.0 ! ! A31 A(13,12,14) 105.3227 -DE/DX = 0.0 ! ! A32 A(12,14,20) 101.6079 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.5847 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8904 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8899 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.56 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.5622 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.2914 -DE/DX = 0.0 ! ! A39 A(4,16,17) 107.0493 -DE/DX = 0.0 ! ! A40 A(4,16,19) 88.584 -DE/DX = 0.0 ! ! A41 A(4,16,22) 102.2608 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.247 -DE/DX = 0.0 ! ! A43 A(17,16,22) 108.9523 -DE/DX = 0.0 ! ! A44 A(19,16,22) 116.4617 -DE/DX = 0.0 ! ! A45 A(3,17,16) 107.0509 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.5726 -DE/DX = 0.0 ! ! A47 A(3,17,23) 102.271 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.2499 -DE/DX = 0.0 ! ! A49 A(16,17,23) 108.9494 -DE/DX = 0.0 ! ! A50 A(20,17,23) 116.4625 -DE/DX = 0.0 ! ! A51 A(10,19,16) 104.0206 -DE/DX = 0.0 ! ! A52 A(14,20,17) 104.0173 -DE/DX = 0.0 ! ! A53 A(15,22,16) 105.8345 -DE/DX = 0.0 ! ! A54 A(15,23,17) 105.8365 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0066 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -165.7617 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 165.75 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.0051 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 171.1576 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) -33.2896 -DE/DX = 0.0 ! ! D7 D(2,1,4,16) 66.0252 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 5.4552 -DE/DX = 0.0 ! ! D9 D(5,1,4,9) 161.008 -DE/DX = 0.0 ! ! D10 D(5,1,4,16) -99.6772 -DE/DX = 0.0 ! ! D11 D(1,2,3,7) -171.1524 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 33.2831 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -66.0229 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) -5.4512 -DE/DX = 0.0 ! ! D15 D(6,2,3,12) -161.0157 -DE/DX = 0.0 ! ! D16 D(6,2,3,17) 99.6782 -DE/DX = 0.0 ! ! D17 D(2,3,12,9) -31.5165 -DE/DX = 0.0 ! ! D18 D(2,3,12,13) 89.2974 -DE/DX = 0.0 ! ! D19 D(2,3,12,14) -156.1309 -DE/DX = 0.0 ! ! D20 D(7,3,12,9) 172.2092 -DE/DX = 0.0 ! ! D21 D(7,3,12,13) -66.977 -DE/DX = 0.0 ! ! D22 D(7,3,12,14) 47.5947 -DE/DX = 0.0 ! ! D23 D(17,3,12,9) 69.5465 -DE/DX = 0.0 ! ! D24 D(17,3,12,13) -169.6397 -DE/DX = 0.0 ! ! D25 D(17,3,12,14) -55.068 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 57.1036 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -174.1646 -DE/DX = 0.0 ! ! D28 D(2,3,17,23) -57.3725 -DE/DX = 0.0 ! ! D29 D(7,3,17,16) 178.2358 -DE/DX = 0.0 ! ! D30 D(7,3,17,20) -53.0323 -DE/DX = 0.0 ! ! D31 D(7,3,17,23) 63.7597 -DE/DX = 0.0 ! ! D32 D(12,3,17,16) -64.5702 -DE/DX = 0.0 ! ! D33 D(12,3,17,20) 64.1616 -DE/DX = 0.0 ! ! D34 D(12,3,17,23) -179.0463 -DE/DX = 0.0 ! ! D35 D(1,4,9,10) 156.1805 -DE/DX = 0.0 ! ! D36 D(1,4,9,11) -89.2464 -DE/DX = 0.0 ! ! D37 D(1,4,9,12) 31.563 -DE/DX = 0.0 ! ! D38 D(8,4,9,10) -47.557 -DE/DX = 0.0 ! ! D39 D(8,4,9,11) 67.0162 -DE/DX = 0.0 ! ! D40 D(8,4,9,12) -172.1745 -DE/DX = 0.0 ! ! D41 D(16,4,9,10) 55.1144 -DE/DX = 0.0 ! ! D42 D(16,4,9,11) 169.6876 -DE/DX = 0.0 ! ! D43 D(16,4,9,12) -69.5031 -DE/DX = 0.0 ! ! D44 D(1,4,16,17) -57.0871 -DE/DX = 0.0 ! ! D45 D(1,4,16,19) 174.1802 -DE/DX = 0.0 ! ! D46 D(1,4,16,22) 57.3872 -DE/DX = 0.0 ! ! D47 D(8,4,16,17) -178.2196 -DE/DX = 0.0 ! ! D48 D(8,4,16,19) 53.0478 -DE/DX = 0.0 ! ! D49 D(8,4,16,22) -63.7452 -DE/DX = 0.0 ! ! D50 D(9,4,16,17) 64.5818 -DE/DX = 0.0 ! ! D51 D(9,4,16,19) -64.1508 -DE/DX = 0.0 ! ! D52 D(9,4,16,22) 179.0562 -DE/DX = 0.0 ! ! D53 D(4,9,10,19) -35.5336 -DE/DX = 0.0 ! ! D54 D(11,9,10,19) -151.8288 -DE/DX = 0.0 ! ! D55 D(12,9,10,19) 90.147 -DE/DX = 0.0 ! ! D56 D(4,9,12,3) -0.0308 -DE/DX = 0.0 ! ! D57 D(4,9,12,13) -120.2012 -DE/DX = 0.0 ! ! D58 D(4,9,12,14) 124.1453 -DE/DX = 0.0 ! ! D59 D(10,9,12,3) -124.2119 -DE/DX = 0.0 ! ! D60 D(10,9,12,13) 115.6177 -DE/DX = 0.0 ! ! D61 D(10,9,12,14) -0.0357 -DE/DX = 0.0 ! ! D62 D(11,9,12,3) 120.1331 -DE/DX = 0.0 ! ! D63 D(11,9,12,13) -0.0373 -DE/DX = 0.0 ! ! D64 D(11,9,12,14) -115.6907 -DE/DX = 0.0 ! ! D65 D(9,10,19,16) -19.5376 -DE/DX = 0.0 ! ! D66 D(3,12,14,20) 35.4906 -DE/DX = 0.0 ! ! D67 D(9,12,14,20) -90.1872 -DE/DX = 0.0 ! ! D68 D(13,12,14,20) 151.7884 -DE/DX = 0.0 ! ! D69 D(12,14,20,17) 19.5989 -DE/DX = 0.0 ! ! D70 D(18,15,22,16) -102.1565 -DE/DX = 0.0 ! ! D71 D(21,15,22,16) 136.1521 -DE/DX = 0.0 ! ! D72 D(23,15,22,16) 17.2862 -DE/DX = 0.0 ! ! D73 D(18,15,23,17) 102.1576 -DE/DX = 0.0 ! ! D74 D(21,15,23,17) -136.1498 -DE/DX = 0.0 ! ! D75 D(22,15,23,17) -17.2854 -DE/DX = 0.0 ! ! D76 D(4,16,17,3) -0.0094 -DE/DX = 0.0 ! ! D77 D(4,16,17,20) -101.5749 -DE/DX = 0.0 ! ! D78 D(4,16,17,23) 109.8888 -DE/DX = 0.0 ! ! D79 D(19,16,17,3) 101.5688 -DE/DX = 0.0 ! ! D80 D(19,16,17,20) 0.0032 -DE/DX = 0.0 ! ! D81 D(19,16,17,23) -148.5331 -DE/DX = 0.0 ! ! D82 D(22,16,17,3) -109.8964 -DE/DX = 0.0 ! ! D83 D(22,16,17,20) 148.5381 -DE/DX = 0.0 ! ! D84 D(22,16,17,23) 0.0018 -DE/DX = 0.0 ! ! D85 D(4,16,19,10) 37.0886 -DE/DX = 0.0 ! ! D86 D(17,16,19,10) -73.3765 -DE/DX = 0.0 ! ! D87 D(22,16,19,10) 140.0905 -DE/DX = 0.0 ! ! D88 D(4,16,22,15) -123.8045 -DE/DX = 0.0 ! ! D89 D(17,16,22,15) -10.7341 -DE/DX = 0.0 ! ! D90 D(19,16,22,15) 141.6113 -DE/DX = 0.0 ! ! D91 D(3,17,20,14) -37.1195 -DE/DX = 0.0 ! ! D92 D(16,17,20,14) 73.3393 -DE/DX = 0.0 ! ! D93 D(23,17,20,14) -140.1272 -DE/DX = 0.0 ! ! D94 D(3,17,23,15) 123.8076 -DE/DX = 0.0 ! ! D95 D(16,17,23,15) 10.7317 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 12 minutes 26.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 08 18:28:39 2017.