Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6856. 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 31-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_0 2_3101.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; ----------------------- Exo_TS_B3LYP_e2_02_3101 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.49462 0.37634 0. C -0.49483 1.78269 0.00036 C -1.42434 2.43396 0.80399 C -1.81516 1.84924 2.13731 C -1.81497 0.30827 2.1369 C -1.42386 -0.27564 0.80333 H 0.1001 -0.16847 -0.72627 H 0.09976 2.32807 -0.72558 H -1.58393 3.50781 0.71139 H -1.09637 2.22086 2.89733 H -1.0962 -0.06358 2.89682 H -1.5832 -1.34946 0.71009 H -2.80629 -0.0818 2.44365 H -2.80653 2.2389 2.44439 C -4.87952 1.07898 1.06181 C -3.14645 0.37895 -0.29375 C -3.14648 1.77979 -0.29341 H -4.7365 1.07875 2.15003 H -2.88614 -0.33705 -1.04994 H -2.88649 2.49607 -1.04947 H -5.92148 1.07898 0.71493 O -4.21561 2.24416 0.50419 O -4.21546 -0.08589 0.5037 Add virtual bond connecting atoms C16 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms C17 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H18 and H13 Dist= 4.29D+00. Add virtual bond connecting atoms H18 and H14 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4063 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3906 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3907 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0853 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0896 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.1443 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.541 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1101 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1086 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5074 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1101 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.1086 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0896 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.1446 calculate D2E/DX2 analytically ! ! R17 R(13,18) 2.2713 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.271 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0976 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.0982 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4524 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4524 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.4008 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0734 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.4124 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0734 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.4124 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9425 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1473 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.1549 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.941 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.1483 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.1553 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1824 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.6862 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 95.6349 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 114.8023 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 97.2449 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 98.0212 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.807 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.9286 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.9082 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.5638 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 110.5903 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.7656 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.8065 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.5642 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 110.5901 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.9297 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.9076 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.7655 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.1856 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 120.6867 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 95.6303 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 114.8038 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 97.2343 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 98.0234 calculate D2E/DX2 analytically ! ! A31 A(5,13,18) 122.9815 calculate D2E/DX2 analytically ! ! A32 A(4,14,18) 122.9911 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 115.9004 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 108.7394 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 108.7388 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 108.2065 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 108.2061 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 106.6731 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 107.7653 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 87.8218 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 102.6301 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 131.8516 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 109.2061 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 111.2089 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 107.7689 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 87.8439 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 102.6282 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 131.8436 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.2041 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 111.2046 calculate D2E/DX2 analytically ! ! A51 A(13,18,14) 61.4491 calculate D2E/DX2 analytically ! ! A52 A(13,18,15) 103.8284 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 103.8363 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 107.4018 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 107.4017 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0033 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.1642 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 170.1578 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -35.2996 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 169.2586 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 66.4557 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 154.6434 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -0.7985 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -103.6013 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 35.3073 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -169.2655 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -66.4626 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -154.6359 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.7913 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 103.5943 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -33.6363 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.5518 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5572 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 169.5648 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -69.2472 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 45.6438 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 67.2254 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -171.5866 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -56.6956 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 58.2683 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -75.2786 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.4679 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -63.1851 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 163.268 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 52.0146 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) -179.6057 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 46.8474 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -64.406 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) 0.0063 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 120.2618 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.5365 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -120.2479 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) 0.0076 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.2093 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.5504 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.1941 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) 0.0076 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,18) 98.6366 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,18) -26.565 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,18) -145.1037 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 33.625 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -169.5624 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -67.2255 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.564 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 69.2486 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 171.5855 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.5449 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -45.6425 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 56.6944 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,18) 26.5454 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,18) -98.6549 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,18) 145.0845 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -58.2562 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 75.2894 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.4576 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 63.1974 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -163.2569 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -52.0039 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) 179.6177 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -46.8366 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 64.4163 calculate D2E/DX2 analytically ! ! D68 D(5,13,18,14) -29.1283 calculate D2E/DX2 analytically ! ! D69 D(5,13,18,15) 69.2931 calculate D2E/DX2 analytically ! ! D70 D(4,14,18,13) 29.1376 calculate D2E/DX2 analytically ! ! D71 D(4,14,18,15) -69.2707 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,13) 148.2474 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.2584 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,13) -89.6452 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -26.151 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,13) 26.1411 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 89.6352 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 113.8317 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -119.5021 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -3.2803 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -113.8352 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 119.4993 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 3.2772 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) -0.0066 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 103.5224 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -110.7833 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -103.5043 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) 0.0246 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 145.7189 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 110.7715 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -145.6995 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) -0.0052 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 112.0846 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -2.0684 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -155.3262 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -112.0786 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 2.0767 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 155.3097 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 -0.494624 0.376344 0.000000 2 6 0 -0.494835 1.782692 0.000362 3 6 0 -1.424342 2.433959 0.803991 4 6 0 -1.815159 1.849235 2.137305 5 6 0 -1.814969 0.308270 2.136899 6 6 0 -1.423864 -0.275640 0.803326 7 1 0 0.100100 -0.168469 -0.726267 8 1 0 0.099756 2.328072 -0.725582 9 1 0 -1.583931 3.507805 0.711390 10 1 0 -1.096375 2.220858 2.897331 11 1 0 -1.096197 -0.063583 2.896822 12 1 0 -1.583202 -1.349462 0.710093 13 1 0 -2.806291 -0.081802 2.443652 14 1 0 -2.806531 2.238903 2.444393 15 6 0 -4.879518 1.078978 1.061814 16 6 0 -3.146450 0.378948 -0.293752 17 6 0 -3.146481 1.779793 -0.293414 18 1 0 -4.736498 1.078753 2.150029 19 1 0 -2.886143 -0.337053 -1.049935 20 1 0 -2.886495 2.496066 -1.049466 21 1 0 -5.921483 1.078977 0.714932 22 8 0 -4.215614 2.244163 0.504194 23 8 0 -4.215456 -0.085892 0.503704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406348 0.000000 3 C 2.396780 1.390666 0.000000 4 C 2.912266 2.512809 1.507437 0.000000 5 C 2.512824 2.912295 2.539249 1.540965 0.000000 6 C 1.390648 2.396785 2.709599 2.539233 1.507425 7 H 1.085349 2.165402 3.382047 3.992417 3.477426 8 H 2.165410 1.085344 2.161870 3.477399 3.992439 9 H 3.390975 2.160487 1.089582 2.199444 3.510339 10 H 3.486956 2.991031 2.129565 1.110132 2.180052 11 H 2.991154 3.487097 3.274956 2.180056 1.110131 12 H 2.160472 3.390966 3.787919 3.510328 2.199447 13 H 3.394869 3.845625 3.305650 2.192053 1.108590 14 H 3.845660 3.394901 2.153929 1.108586 2.192052 15 C 4.566009 4.565889 3.720307 3.337705 3.337852 16 C 2.668048 3.014641 2.897200 3.137534 2.772346 17 C 3.014649 2.667872 2.144293 2.772298 3.137631 18 H 4.807234 4.807110 3.823451 3.021262 3.021448 19 H 2.707520 3.363747 3.640386 4.010656 3.423414 20 H 3.363874 2.707597 2.361578 3.423691 4.010928 21 H 5.518661 5.518545 4.697679 4.413427 4.413551 22 O 4.193892 3.782988 2.813734 2.930052 3.489485 23 O 3.783117 4.193803 3.772286 3.489240 2.930022 6 7 8 9 10 6 C 0.000000 7 H 2.161853 0.000000 8 H 3.382055 2.496541 0.000000 9 H 3.787945 4.291597 2.508278 0.000000 10 H 3.274845 4.502321 3.816769 2.583076 0.000000 11 H 2.129568 3.816923 4.502458 4.215307 2.284441 12 H 1.089575 2.508262 4.291593 4.857267 4.215234 13 H 2.153914 4.301512 4.929163 4.168954 2.903770 14 H 3.305722 4.929202 4.301534 2.471470 1.769212 15 C 3.720665 5.435987 5.435825 4.108880 4.357199 16 C 2.144614 3.320666 3.810960 3.638890 4.216450 17 C 2.897422 3.810955 3.320457 2.537168 3.818157 18 H 3.823811 5.763794 5.763618 4.231862 3.887590 19 H 2.361484 3.008460 4.015431 4.425037 5.032602 20 H 3.640671 4.015464 3.008458 2.412655 4.342520 21 H 4.698018 6.316062 6.315904 4.971275 5.417419 22 O 3.772632 5.095117 4.487963 2.926684 3.931577 23 O 2.814030 4.488170 5.095039 4.459004 4.558422 11 12 13 14 15 11 H 0.000000 12 H 2.583107 0.000000 13 H 1.769214 2.471464 0.000000 14 H 2.903683 4.169016 2.320705 0.000000 15 C 4.357318 4.109346 2.748665 2.748495 0.000000 16 C 3.818263 2.537489 2.796673 3.327524 2.308923 17 C 4.216551 3.639108 3.327581 2.796772 2.308940 18 H 3.887727 4.232366 2.271300 2.270985 1.097573 19 H 4.342302 2.412535 3.503809 4.341914 3.230816 20 H 5.032908 4.425235 4.342086 3.504223 3.230756 21 H 5.417515 4.971722 3.747039 3.746917 1.098189 22 O 4.558632 4.459387 3.340330 2.397898 1.452365 23 O 3.931576 2.927109 2.397741 3.340062 1.452373 16 17 18 19 20 16 C 0.000000 17 C 1.400845 0.000000 18 H 2.998340 2.998337 0.000000 19 H 1.073420 2.262993 3.958294 0.000000 20 H 2.262934 1.073431 3.958289 2.833119 0.000000 21 H 3.034517 3.034558 1.861100 3.785919 3.785815 22 O 2.293220 1.412396 2.082852 3.293249 2.060066 23 O 1.412369 2.293226 2.082851 2.060085 3.293172 21 22 23 21 H 0.000000 22 O 2.076550 0.000000 23 O 2.076551 2.330055 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 2.023587 -0.702811 -0.702680 2 6 0 2.023376 0.703537 -0.702318 3 6 0 1.093869 1.354804 0.101311 4 6 0 0.703052 0.770080 1.434625 5 6 0 0.703242 -0.770885 1.434219 6 6 0 1.094347 -1.354795 0.100646 7 1 0 2.618311 -1.247624 -1.428947 8 1 0 2.617967 1.248917 -1.428262 9 1 0 0.934280 2.428650 0.008710 10 1 0 1.421836 1.141703 2.194651 11 1 0 1.422014 -1.142738 2.194142 12 1 0 0.935009 -2.428617 0.007413 13 1 0 -0.288080 -1.160957 1.740972 14 1 0 -0.288320 1.159748 1.741713 15 6 0 -2.361307 -0.000177 0.359134 16 6 0 -0.628239 -0.700207 -0.996432 17 6 0 -0.628270 0.700638 -0.996094 18 1 0 -2.218287 -0.000402 1.447349 19 1 0 -0.367932 -1.416208 -1.752615 20 1 0 -0.368284 1.416911 -1.752146 21 1 0 -3.403272 -0.000178 0.012252 22 8 0 -1.697403 1.165008 -0.198486 23 8 0 -1.697245 -1.165047 -0.198976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000508 1.0978137 1.0231928 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.824025441221 -1.328119653349 -1.327872805147 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 3.824025441221 -1.328119653349 -1.327872805147 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 3.824025441221 -1.328119653349 -1.327872805147 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.824025441221 -1.328119653349 -1.327872805147 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.823626298488 1.329492914121 -1.327188724287 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 3.823626298488 1.329492914121 -1.327188724287 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 3.823626298488 1.329492914121 -1.327188724287 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.823626298488 1.329492914121 -1.327188724287 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.067112439780 2.560208912180 0.191449998158 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 2.067112439780 2.560208912180 0.191449998158 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 2.067112439780 2.560208912180 0.191449998158 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.067112439780 2.560208912180 0.191449998158 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.328575512388 1.455240574773 2.711048307300 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.328575512388 1.455240574773 2.711048307300 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.328575512388 1.455240574773 2.711048307300 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.328575512388 1.455240574773 2.711048307300 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.328935010168 -1.456761255534 2.710281078490 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.328935010168 -1.456761255534 2.710281078490 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.328935010168 -1.456761255534 2.710281078490 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.328935010168 -1.456761255534 2.710281078490 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.068016519816 -2.560191127622 0.190193330280 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.068016519816 -2.560191127622 0.190193330280 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.068016519816 -2.560191127622 0.190193330280 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.068016519816 -2.560191127622 0.190193330280 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 4.947891084909 -2.357666843382 -2.700318534499 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 4.947891084909 -2.357666843382 -2.700318534499 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 4.947240290368 2.360111926038 -2.699024072098 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 4.947240290368 2.360111926038 -2.699024072098 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 1.765532622498 4.589483714490 0.016459468527 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 1.765532622498 4.589483714490 0.016459468527 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.686880312609 2.157506479271 4.147289301173 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.686880312609 2.157506479271 4.147289301173 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.687217350700 -2.159461377413 4.146327430571 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.687217350700 -2.159461377413 4.146327430571 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 1.766911650708 -4.589420669601 0.014008493732 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 1.766911650708 -4.589420669601 0.014008493732 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.544391965473 -2.193890797012 3.289960238931 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 -0.544391965473 -2.193890797012 3.289960238931 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.544846177169 2.191606088136 3.291360525996 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 -0.544846177169 2.191606088136 3.291360525996 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.462223545614 -0.000335101665 0.678664858917 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 -4.462223545614 -0.000335101665 0.678664858917 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 -4.462223545614 -0.000335101665 0.678664858917 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.462223545614 -0.000335101665 0.678664858917 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.187199451604 -1.323199580579 -1.882983636134 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 -1.187199451604 -1.323199580579 -1.882983636134 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 -1.187199451604 -1.323199580579 -1.882983636134 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.187199451604 -1.323199580579 -1.882983636134 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.187258442027 1.324013824034 -1.882344908701 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 -1.187258442027 1.324013824034 -1.882344908701 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 -1.187258442027 1.324013824034 -1.882344908701 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.187258442027 1.324013824034 -1.882344908701 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.191954914023 -0.000760248297 2.735093182615 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.191954914023 -0.000760248297 2.735093182615 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.695290302127 -2.676245305466 -3.311962412478 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 -0.695290302127 -2.676245305466 -3.311962412478 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.695956312726 2.677573706306 -3.311076130922 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 -0.695956312726 2.677573706306 -3.311076130922 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.431252035666 -0.000337295546 0.023152878489 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.431252035666 -0.000337295546 0.023152878489 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.207627147210 2.201545636277 -0.375084227303 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 -3.207627147210 2.201545636277 -0.375084227303 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 -3.207627147210 2.201545636277 -0.375084227303 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.207627147210 2.201545636277 -0.375084227303 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.207327890327 -2.201620188237 -0.376010193108 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 -3.207327890327 -2.201620188237 -0.376010193108 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 -3.207327890327 -2.201620188237 -0.376010193108 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.207327890327 -2.201620188237 -0.376010193108 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 660.4931869291 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.06D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.481863448 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0094 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= 1.20D-01 1.25D-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= 2.04D-02 3.98D-02. 66 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 1.39D-04 1.65D-03. 66 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 2.80D-07 6.73D-05. 66 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 3.15D-10 2.39D-06. 61 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 3.00D-13 6.33D-08. 2 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 2.78D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.77D-16 Solved reduced A of dimension 393 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 -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 Alpha occ. eigenvalues -- -10.18820 -10.18817 -10.18051 -10.18031 -10.16680 Alpha occ. eigenvalues -- -10.16628 -1.08807 -0.99938 -0.83509 -0.76056 Alpha occ. eigenvalues -- -0.73413 -0.73231 -0.64131 -0.61238 -0.59943 Alpha occ. eigenvalues -- -0.58712 -0.52754 -0.51145 -0.49356 -0.47095 Alpha occ. eigenvalues -- -0.44316 -0.44292 -0.43499 -0.40647 -0.39957 Alpha occ. eigenvalues -- -0.38839 -0.38588 -0.37217 -0.35579 -0.34716 Alpha occ. eigenvalues -- -0.32446 -0.31752 -0.31366 -0.27943 -0.20260 Alpha occ. eigenvalues -- -0.18388 Alpha virt. eigenvalues -- 0.00074 0.01774 0.08053 0.10705 0.11392 Alpha virt. eigenvalues -- 0.12098 0.12597 0.13278 0.14452 0.14639 Alpha virt. eigenvalues -- 0.16447 0.16840 0.17585 0.19158 0.19229 Alpha virt. eigenvalues -- 0.20308 0.22877 0.23537 0.24294 0.25297 Alpha virt. eigenvalues -- 0.30959 0.31385 0.32789 0.35849 0.43746 Alpha virt. eigenvalues -- 0.47155 0.47589 0.49325 0.51331 0.52268 Alpha virt. eigenvalues -- 0.54236 0.54442 0.55283 0.56183 0.57467 Alpha virt. eigenvalues -- 0.60550 0.61899 0.63677 0.64622 0.67781 Alpha virt. eigenvalues -- 0.68827 0.70862 0.72265 0.74506 0.77136 Alpha virt. eigenvalues -- 0.77858 0.80106 0.80765 0.81615 0.83404 Alpha virt. eigenvalues -- 0.85086 0.85166 0.85699 0.88176 0.88272 Alpha virt. eigenvalues -- 0.88865 0.89390 0.89602 0.91401 0.92471 Alpha virt. eigenvalues -- 0.94192 0.95261 1.00792 1.01480 1.02674 Alpha virt. eigenvalues -- 1.03801 1.09770 1.09868 1.12962 1.18740 Alpha virt. eigenvalues -- 1.18867 1.22330 1.23677 1.28180 1.29235 Alpha virt. eigenvalues -- 1.37841 1.37966 1.42826 1.44451 1.45101 Alpha virt. eigenvalues -- 1.48257 1.50278 1.51875 1.53106 1.62212 Alpha virt. eigenvalues -- 1.64714 1.66553 1.71389 1.73665 1.77198 Alpha virt. eigenvalues -- 1.77559 1.79563 1.85593 1.86275 1.89940 Alpha virt. eigenvalues -- 1.91562 1.93144 1.96923 1.98781 1.99396 Alpha virt. eigenvalues -- 2.00539 2.02755 2.03241 2.05747 2.10418 Alpha virt. eigenvalues -- 2.12865 2.15877 2.16381 2.21805 2.24012 Alpha virt. eigenvalues -- 2.25827 2.27021 2.30436 2.31428 2.32076 Alpha virt. eigenvalues -- 2.38541 2.40980 2.41150 2.44512 2.45770 Alpha virt. eigenvalues -- 2.48410 2.52544 2.54766 2.59563 2.62920 Alpha virt. eigenvalues -- 2.67329 2.69129 2.69857 2.70415 2.73701 Alpha virt. eigenvalues -- 2.75653 2.83401 2.84920 2.85996 2.94538 Alpha virt. eigenvalues -- 3.11853 3.14235 4.01455 4.14536 4.14962 Alpha virt. eigenvalues -- 4.25173 4.27633 4.37384 4.41238 4.46801 Alpha virt. eigenvalues -- 4.51209 4.67790 4.94104 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17044 -19.17042 -10.29325 -10.24124 -10.24071 1 1 C 1S 0.00002 0.00000 -0.00002 -0.00010 -0.00004 2 2S 0.00013 -0.00001 -0.00008 -0.00017 -0.00011 3 2PX 0.00001 0.00001 0.00001 0.00006 0.00004 4 2PY 0.00001 0.00002 -0.00005 -0.00002 0.00001 5 2PZ -0.00003 -0.00001 0.00001 0.00001 -0.00003 6 3S -0.00141 0.00024 0.00029 0.00047 -0.00133 7 3PX 0.00058 -0.00015 -0.00030 -0.00004 0.00070 8 3PY -0.00008 0.00023 0.00026 -0.00011 -0.00044 9 3PZ -0.00035 0.00013 0.00022 -0.00007 -0.00075 10 4XX 0.00000 -0.00001 -0.00001 -0.00003 0.00001 11 4YY 0.00002 0.00000 -0.00003 -0.00007 -0.00007 12 4ZZ 0.00004 0.00000 -0.00003 -0.00011 -0.00005 13 4XY -0.00001 -0.00001 -0.00001 0.00002 0.00001 14 4XZ 0.00003 0.00000 -0.00002 0.00002 0.00001 15 4YZ 0.00001 0.00000 0.00000 -0.00006 -0.00007 16 2 C 1S -0.00001 0.00002 -0.00002 -0.00010 0.00004 17 2S -0.00005 0.00012 -0.00008 -0.00018 0.00011 18 2PX 0.00000 0.00001 0.00001 0.00007 -0.00004 19 2PY -0.00001 -0.00001 0.00005 0.00002 0.00001 20 2PZ 0.00000 -0.00003 0.00001 0.00001 0.00003 21 3S 0.00066 -0.00127 0.00029 0.00046 0.00134 22 3PX -0.00032 0.00050 -0.00030 -0.00004 -0.00070 23 3PY -0.00024 0.00001 -0.00026 0.00012 -0.00044 24 3PZ 0.00024 -0.00029 0.00022 -0.00008 0.00075 25 4XX 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 26 4YY 0.00000 0.00002 -0.00003 -0.00007 0.00007 27 4ZZ -0.00001 0.00003 -0.00003 -0.00011 0.00005 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 29 4XZ -0.00001 0.00003 -0.00002 0.00002 -0.00001 30 4YZ 0.00001 -0.00001 0.00000 0.00007 -0.00007 31 3 C 1S 0.00001 -0.00002 0.00006 -0.00006 0.00021 32 2S 0.00006 -0.00014 0.00018 -0.00047 0.00108 33 2PX -0.00001 -0.00005 -0.00003 0.00004 0.00002 34 2PY 0.00001 0.00000 -0.00006 0.00007 -0.00013 35 2PZ 0.00000 0.00002 0.00002 -0.00005 0.00017 36 3S -0.00070 0.00122 -0.00118 0.00190 -0.00514 37 3PX 0.00006 0.00025 0.00025 -0.00103 0.00110 38 3PY 0.00033 -0.00055 0.00082 -0.00046 0.00183 39 3PZ -0.00012 -0.00033 -0.00040 -0.00009 0.00005 40 4XX -0.00001 0.00004 0.00005 -0.00003 0.00008 41 4YY 0.00000 0.00000 0.00004 -0.00019 0.00029 42 4ZZ 0.00001 0.00001 0.00006 -0.00012 0.00021 43 4XY 0.00000 -0.00002 -0.00003 0.00008 -0.00014 44 4XZ 0.00002 -0.00001 0.00004 0.00010 -0.00015 45 4YZ 0.00001 0.00002 0.00002 0.00003 -0.00007 46 4 C 1S -0.00002 0.00001 -0.00004 -0.00011 0.00015 47 2S -0.00009 0.00001 -0.00010 -0.00016 0.00035 48 2PX 0.00003 -0.00004 0.00009 0.00013 -0.00014 49 2PY 0.00001 0.00000 0.00007 0.00005 0.00002 50 2PZ 0.00002 -0.00006 0.00002 0.00021 -0.00029 51 3S 0.00074 -0.00010 0.00078 -0.00016 -0.00023 52 3PX -0.00011 -0.00006 -0.00010 -0.00062 0.00159 53 3PY -0.00023 0.00032 -0.00001 -0.00021 0.00098 54 3PZ -0.00041 0.00044 -0.00057 -0.00027 0.00039 55 4XX -0.00003 0.00003 -0.00006 -0.00007 0.00011 56 4YY -0.00002 0.00001 -0.00005 -0.00011 0.00012 57 4ZZ -0.00002 -0.00001 -0.00001 -0.00011 0.00017 58 4XY 0.00001 0.00000 -0.00003 -0.00001 -0.00006 59 4XZ -0.00002 0.00003 -0.00003 0.00001 0.00000 60 4YZ 0.00001 0.00000 -0.00002 -0.00004 -0.00004 61 5 C 1S 0.00001 -0.00002 -0.00004 -0.00011 -0.00015 62 2S 0.00003 -0.00008 -0.00010 -0.00016 -0.00035 63 2PX -0.00004 0.00002 0.00009 0.00013 0.00014 64 2PY 0.00000 -0.00001 -0.00007 -0.00005 0.00002 65 2PZ -0.00006 0.00000 0.00002 0.00021 0.00029 66 3S -0.00032 0.00068 0.00078 -0.00016 0.00023 67 3PX -0.00002 -0.00012 -0.00010 -0.00061 -0.00159 68 3PY -0.00037 0.00012 0.00001 0.00020 0.00098 69 3PZ 0.00055 -0.00025 -0.00057 -0.00026 -0.00039 70 4XX 0.00004 -0.00002 -0.00006 -0.00007 -0.00012 71 4YY 0.00002 -0.00001 -0.00005 -0.00011 -0.00012 72 4ZZ 0.00000 -0.00002 -0.00001 -0.00011 -0.00017 73 4XY 0.00000 -0.00001 0.00003 0.00001 -0.00006 74 4XZ 0.00003 -0.00001 -0.00003 0.00001 0.00000 75 4YZ 0.00001 -0.00001 0.00002 0.00004 -0.00004 76 6 C 1S -0.00002 0.00000 0.00006 -0.00006 -0.00021 77 2S -0.00015 0.00001 0.00018 -0.00046 -0.00109 78 2PX -0.00005 -0.00002 -0.00003 0.00004 -0.00002 79 2PY 0.00000 -0.00001 0.00006 -0.00007 -0.00013 80 2PZ 0.00001 0.00001 0.00002 -0.00005 -0.00017 81 3S 0.00137 -0.00030 -0.00117 0.00185 0.00515 82 3PX 0.00022 0.00013 0.00025 -0.00102 -0.00111 83 3PY 0.00063 -0.00015 -0.00082 0.00044 0.00184 84 3PZ -0.00028 -0.00021 -0.00040 -0.00009 -0.00005 85 4XX 0.00004 0.00000 0.00005 -0.00003 -0.00008 86 4YY 0.00000 0.00000 0.00004 -0.00019 -0.00029 87 4ZZ 0.00001 0.00001 0.00006 -0.00012 -0.00021 88 4XY 0.00002 0.00001 0.00003 -0.00008 -0.00014 89 4XZ -0.00002 0.00001 0.00004 0.00010 0.00015 90 4YZ -0.00001 -0.00001 -0.00002 -0.00003 -0.00007 91 7 H 1S 0.00002 0.00002 0.00003 0.00002 -0.00003 92 2S -0.00010 0.00008 0.00014 -0.00020 -0.00037 93 8 H 1S 0.00001 0.00002 0.00003 0.00002 0.00003 94 2S 0.00010 -0.00007 0.00014 -0.00020 0.00037 95 9 H 1S 0.00000 0.00002 -0.00001 -0.00009 0.00010 96 2S -0.00006 0.00011 -0.00027 -0.00006 -0.00003 97 10 H 1S 0.00001 -0.00004 0.00002 0.00005 -0.00012 98 2S 0.00012 -0.00015 0.00018 0.00052 -0.00087 99 11 H 1S -0.00004 0.00000 0.00002 0.00005 0.00012 100 2S -0.00018 0.00007 0.00017 0.00052 0.00088 101 12 H 1S 0.00002 0.00001 -0.00001 -0.00008 -0.00010 102 2S 0.00013 -0.00003 -0.00027 -0.00006 0.00002 103 13 H 1S 0.00011 -0.00004 -0.00008 -0.00003 -0.00016 104 2S -0.00047 -0.00009 0.00006 -0.00040 -0.00043 105 14 H 1S -0.00007 0.00009 -0.00008 -0.00003 0.00016 106 2S 0.00006 -0.00047 0.00006 -0.00040 0.00042 107 15 C 1S 0.00001 0.00002 0.99307 0.00001 0.00000 108 2S 0.00016 0.00021 0.04855 -0.00060 0.00000 109 2PX 0.00010 0.00014 0.00076 0.00005 0.00000 110 2PY -0.00031 0.00023 0.00000 0.00000 0.00013 111 2PZ -0.00010 -0.00014 -0.00052 -0.00005 0.00000 112 3S -0.00164 -0.00224 -0.01409 0.00255 0.00001 113 3PX -0.00030 -0.00040 -0.00091 0.00117 0.00001 114 3PY 0.00084 -0.00062 0.00000 0.00000 0.00010 115 3PZ 0.00028 0.00038 0.00027 -0.00089 0.00000 116 4XX 0.00008 0.00011 -0.00870 0.00008 0.00000 117 4YY 0.00026 0.00035 -0.00878 -0.00001 0.00000 118 4ZZ 0.00007 0.00009 -0.00871 -0.00004 0.00000 119 4XY -0.00014 0.00011 0.00000 0.00000 0.00000 120 4XZ -0.00007 -0.00009 0.00003 -0.00022 0.00000 121 4YZ 0.00014 -0.00010 0.00000 0.00000 0.00002 122 16 C 1S 0.00001 0.00000 -0.00014 0.69885 0.70567 123 2S 0.00024 0.00011 -0.00042 0.03454 0.03608 124 2PX -0.00026 0.00000 -0.00001 -0.00033 -0.00027 125 2PY -0.00014 -0.00004 -0.00013 -0.00018 0.00017 126 2PZ 0.00019 0.00001 0.00001 0.00059 0.00072 127 3S -0.00215 -0.00018 0.00097 -0.00785 -0.02205 128 3PX 0.00103 -0.00022 -0.00065 -0.00011 0.00052 129 3PY 0.00070 0.00012 0.00051 0.00069 -0.00572 130 3PZ -0.00088 0.00023 0.00076 -0.00110 -0.00435 131 4XX 0.00014 -0.00001 0.00006 -0.00633 -0.00610 132 4YY 0.00011 -0.00008 -0.00004 -0.00636 -0.00574 133 4ZZ 0.00007 -0.00002 -0.00005 -0.00628 -0.00599 134 4XY 0.00009 0.00003 -0.00004 0.00008 -0.00005 135 4XZ -0.00009 0.00001 -0.00016 -0.00016 -0.00012 136 4YZ -0.00007 -0.00004 0.00000 0.00011 0.00002 137 17 C 1S 0.00000 0.00001 -0.00014 0.70529 -0.69923 138 2S 0.00004 0.00027 -0.00042 0.03487 -0.03576 139 2PX 0.00008 -0.00024 -0.00001 -0.00033 0.00027 140 2PY -0.00001 0.00015 0.00013 0.00018 0.00017 141 2PZ -0.00005 0.00018 0.00001 0.00059 -0.00071 142 3S 0.00049 -0.00211 0.00097 -0.00805 0.02198 143 3PX -0.00052 0.00091 -0.00065 -0.00011 -0.00052 144 3PY 0.00010 -0.00071 -0.00051 -0.00063 -0.00572 145 3PZ 0.00048 -0.00076 0.00075 -0.00115 0.00433 146 4XX -0.00005 0.00013 0.00006 -0.00639 0.00604 147 4YY -0.00011 0.00008 -0.00004 -0.00641 0.00569 148 4ZZ -0.00004 0.00006 -0.00005 -0.00634 0.00593 149 4XY 0.00000 -0.00009 0.00004 -0.00008 -0.00006 150 4XZ 0.00003 -0.00009 -0.00016 -0.00016 0.00012 151 4YZ 0.00002 0.00008 0.00000 -0.00011 0.00002 152 18 H 1S 0.00007 0.00009 -0.00008 -0.00011 0.00000 153 2S 0.00013 0.00018 0.00274 0.00000 0.00000 154 19 H 1S 0.00011 0.00007 0.00006 -0.00022 -0.00016 155 2S 0.00006 0.00010 0.00033 0.00145 0.00018 156 20 H 1S 0.00003 0.00013 0.00006 -0.00022 0.00016 157 2S 0.00008 0.00009 0.00033 0.00146 -0.00017 158 21 H 1S 0.00010 0.00014 -0.00018 -0.00010 0.00000 159 2S 0.00007 0.00009 0.00246 0.00002 0.00000 160 22 O 1S -0.15299 0.98085 -0.00008 -0.00005 0.00016 161 2S -0.00390 0.02542 -0.00007 -0.00003 0.00050 162 2PX -0.00003 0.00020 0.00008 -0.00008 0.00004 163 2PY 0.00014 -0.00085 0.00000 -0.00003 -0.00003 164 2PZ 0.00004 -0.00014 -0.00006 0.00006 -0.00002 165 3S -0.00219 0.01288 0.00167 0.00072 -0.00466 166 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0.28327 70 4XX 0.00486 71 4YY -0.00227 72 4ZZ -0.00064 73 4XY 0.00702 74 4XZ 0.00957 75 4YZ 0.00772 76 6 C 1S 1.99281 77 2S 0.70141 78 2PX 0.62542 79 2PY 0.72166 80 2PZ 0.68158 81 3S 0.60319 82 3PX 0.30464 83 3PY 0.25718 84 3PZ 0.25873 85 4XX -0.01401 86 4YY 0.01101 87 4ZZ -0.00501 88 4XY 0.00445 89 4XZ 0.00748 90 4YZ 0.00652 91 7 H 1S 0.53332 92 2S 0.35120 93 8 H 1S 0.53332 94 2S 0.35120 95 9 H 1S 0.53364 96 2S 0.33920 97 10 H 1S 0.52593 98 2S 0.33047 99 11 H 1S 0.52593 100 2S 0.33048 101 12 H 1S 0.53364 102 2S 0.33920 103 13 H 1S 0.52756 104 2S 0.32789 105 14 H 1S 0.52756 106 2S 0.32789 107 15 C 1S 1.99201 108 2S 0.71310 109 2PX 0.70870 110 2PY 0.51737 111 2PZ 0.73270 112 3S 0.47411 113 3PX 0.23615 114 3PY 0.10667 115 3PZ 0.25030 116 4XX 0.01193 117 4YY 0.00118 118 4ZZ 0.01379 119 4XY 0.01803 120 4XZ 0.00776 121 4YZ 0.01627 122 16 C 1S 1.99238 123 2S 0.70396 124 2PX 0.58745 125 2PY 0.75197 126 2PZ 0.65508 127 3S 0.50406 128 3PX 0.23754 129 3PY 0.17142 130 3PZ 0.27954 131 4XX -0.00693 132 4YY 0.00815 133 4ZZ -0.00342 134 4XY 0.01082 135 4XZ 0.01094 136 4YZ 0.01430 137 17 C 1S 1.99238 138 2S 0.70395 139 2PX 0.58744 140 2PY 0.75201 141 2PZ 0.65504 142 3S 0.50410 143 3PX 0.23751 144 3PY 0.17146 145 3PZ 0.27952 146 4XX -0.00693 147 4YY 0.00815 148 4ZZ -0.00343 149 4XY 0.01082 150 4XZ 0.01094 151 4YZ 0.01430 152 18 H 1S 0.53904 153 2S 0.31147 154 19 H 1S 0.53223 155 2S 0.29826 156 20 H 1S 0.53223 157 2S 0.29827 158 21 H 1S 0.53862 159 2S 0.30640 160 22 O 1S 1.99238 161 2S 0.89918 162 2PX 0.93242 163 2PY 0.94930 164 2PZ 1.01549 165 3S 1.02324 166 3PX 0.52034 167 3PY 0.56555 168 3PZ 0.58458 169 4XX 0.00086 170 4YY -0.00162 171 4ZZ -0.00654 172 4XY 0.00754 173 4XZ 0.00382 174 4YZ 0.00628 175 23 O 1S 1.99238 176 2S 0.89918 177 2PX 0.93242 178 2PY 0.94935 179 2PZ 1.01544 180 3S 1.02323 181 3PX 0.52034 182 3PY 0.56559 183 3PZ 0.58452 184 4XX 0.00086 185 4YY -0.00162 186 4ZZ -0.00653 187 4XY 0.00754 188 4XZ 0.00382 189 4YZ 0.00628 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.926661 0.551155 -0.044491 -0.030722 -0.021564 0.511391 2 C 0.551155 4.926782 0.511334 -0.021557 -0.030721 -0.044503 3 C -0.044491 0.511334 5.029733 0.375288 -0.035370 -0.023851 4 C -0.030722 -0.021557 0.375288 5.061527 0.339168 -0.035375 5 C -0.021564 -0.030721 -0.035370 0.339168 5.061503 0.375303 6 C 0.511391 -0.044503 -0.023851 -0.035375 0.375303 5.029730 7 H 0.368703 -0.050674 0.006254 -0.000188 0.005456 -0.053712 8 H -0.050670 0.368705 -0.053712 0.005456 -0.000187 0.006254 9 H 0.007153 -0.041429 0.363141 -0.049999 0.005445 0.000206 10 H 0.002115 -0.006116 -0.038346 0.372525 -0.032923 0.002048 11 H -0.006114 0.002114 0.002050 -0.032927 0.372529 -0.038351 12 H -0.041432 0.007152 0.000206 0.005445 -0.050000 0.363141 13 H 0.003918 0.000943 0.001752 -0.030478 0.352022 -0.034001 14 H 0.000943 0.003919 -0.034002 0.352024 -0.030483 0.001753 15 C -0.000148 -0.000148 0.000315 -0.000419 -0.000420 0.000315 16 C -0.034424 -0.033005 -0.011954 -0.018643 -0.009648 0.159122 17 C -0.032993 -0.034470 0.159174 -0.009660 -0.018633 -0.011949 18 H -0.000070 -0.000070 0.000909 0.000554 0.000555 0.000908 19 H -0.006343 0.002522 0.001796 0.000292 0.001367 -0.031322 20 H 0.002519 -0.006344 -0.031335 0.001369 0.000292 0.001796 21 H 0.000013 0.000013 -0.000132 0.000098 0.000098 -0.000132 22 O 0.000992 0.001073 -0.021085 -0.007164 0.001086 -0.000630 23 O 0.001071 0.000993 -0.000632 0.001089 -0.007169 -0.021073 7 8 9 10 11 12 1 C 0.368703 -0.050670 0.007153 0.002115 -0.006114 -0.041432 2 C -0.050674 0.368705 -0.041429 -0.006116 0.002114 0.007152 3 C 0.006254 -0.053712 0.363141 -0.038346 0.002050 0.000206 4 C -0.000188 0.005456 -0.049999 0.372525 -0.032927 0.005445 5 C 0.005456 -0.000187 0.005445 -0.032923 0.372529 -0.050000 6 C -0.053712 0.006254 0.000206 0.002048 -0.038351 0.363141 7 H 0.622238 -0.007450 -0.000136 0.000006 -0.000043 -0.007465 8 H -0.007450 0.622233 -0.007465 -0.000043 0.000006 -0.000136 9 H -0.000136 -0.007465 0.610285 -0.000810 -0.000125 -0.000004 10 H 0.000006 -0.000043 -0.000810 0.604321 -0.013181 -0.000125 11 H -0.000043 0.000006 -0.000125 -0.013181 0.604332 -0.000810 12 H -0.007465 -0.000136 -0.000004 -0.000125 -0.000810 0.610289 13 H -0.000192 0.000016 -0.000175 0.004663 -0.040775 -0.000703 14 H 0.000016 -0.000192 -0.000703 -0.040771 0.004663 -0.000175 15 C 0.000000 0.000000 -0.000094 -0.000022 -0.000022 -0.000094 16 C 0.001183 -0.000002 0.001871 0.000377 0.002674 -0.014281 17 C -0.000002 0.001183 -0.014289 0.002675 0.000377 0.001869 18 H 0.000000 0.000000 0.000011 0.000046 0.000046 0.000011 19 H 0.000552 0.000003 -0.000049 0.000006 -0.000098 -0.001370 20 H 0.000003 0.000553 -0.001372 -0.000098 0.000006 -0.000049 21 H 0.000000 0.000000 0.000001 -0.000002 -0.000002 0.000001 22 O 0.000002 -0.000032 0.001402 0.000097 -0.000035 -0.000023 23 O -0.000032 0.000002 -0.000023 -0.000035 0.000097 0.001400 13 14 15 16 17 18 1 C 0.003918 0.000943 -0.000148 -0.034424 -0.032993 -0.000070 2 C 0.000943 0.003919 -0.000148 -0.033005 -0.034470 -0.000070 3 C 0.001752 -0.034002 0.000315 -0.011954 0.159174 0.000909 4 C -0.030478 0.352024 -0.000419 -0.018643 -0.009660 0.000554 5 C 0.352022 -0.030483 -0.000420 -0.009648 -0.018633 0.000555 6 C -0.034001 0.001753 0.000315 0.159122 -0.011949 0.000908 7 H -0.000192 0.000016 0.000000 0.001183 -0.000002 0.000000 8 H 0.000016 -0.000192 0.000000 -0.000002 0.001183 0.000000 9 H -0.000175 -0.000703 -0.000094 0.001871 -0.014289 0.000011 10 H 0.004663 -0.040771 -0.000022 0.000377 0.002675 0.000046 11 H -0.040775 0.004663 -0.000022 0.002674 0.000377 0.000046 12 H -0.000703 -0.000175 -0.000094 -0.014281 0.001869 0.000011 13 H 0.608699 -0.014024 -0.000779 -0.012453 0.001400 -0.001632 14 H -0.014024 0.608704 -0.000780 0.001400 -0.012444 -0.001631 15 C -0.000779 -0.000780 4.680548 -0.052126 -0.052128 0.357227 16 C -0.012453 0.001400 -0.052126 4.956462 0.452964 0.005198 17 C 0.001400 -0.012444 -0.052128 0.452964 4.956492 0.005197 18 H -0.001632 -0.001631 0.357227 0.005198 0.005197 0.641509 19 H 0.000686 -0.000069 0.005572 0.382444 -0.039910 -0.000368 20 H -0.000069 0.000686 0.005572 -0.039911 0.382444 -0.000368 21 H 0.000316 0.000316 0.364828 0.003053 0.003055 -0.062044 22 O -0.000047 0.016349 0.246442 -0.032242 0.209156 -0.047740 23 O 0.016356 -0.000047 0.246433 0.209179 -0.032248 -0.047737 19 20 21 22 23 1 C -0.006343 0.002519 0.000013 0.000992 0.001071 2 C 0.002522 -0.006344 0.000013 0.001073 0.000993 3 C 0.001796 -0.031335 -0.000132 -0.021085 -0.000632 4 C 0.000292 0.001369 0.000098 -0.007164 0.001089 5 C 0.001367 0.000292 0.000098 0.001086 -0.007169 6 C -0.031322 0.001796 -0.000132 -0.000630 -0.021073 7 H 0.000552 0.000003 0.000000 0.000002 -0.000032 8 H 0.000003 0.000553 0.000000 -0.000032 0.000002 9 H -0.000049 -0.001372 0.000001 0.001402 -0.000023 10 H 0.000006 -0.000098 -0.000002 0.000097 -0.000035 11 H -0.000098 0.000006 -0.000002 -0.000035 0.000097 12 H -0.001370 -0.000049 0.000001 -0.000023 0.001400 13 H 0.000686 -0.000069 0.000316 -0.000047 0.016356 14 H -0.000069 0.000686 0.000316 0.016349 -0.000047 15 C 0.005572 0.005572 0.364828 0.246442 0.246433 16 C 0.382444 -0.039911 0.003053 -0.032242 0.209179 17 C -0.039910 0.382444 0.003055 0.209156 -0.032248 18 H -0.000368 -0.000368 -0.062044 -0.047740 -0.047737 19 H 0.551248 -0.001043 0.000111 0.002415 -0.037954 20 H -0.001043 0.551282 0.000111 -0.037958 0.002415 21 H 0.000111 0.000111 0.610364 -0.037523 -0.037522 22 O 0.002415 -0.037958 -0.037523 8.238518 -0.040235 23 O -0.037954 0.002415 -0.037522 -0.040235 8.238471 Mulliken charges: 1 1 C -0.107665 2 C -0.107668 3 C -0.157042 4 C -0.277702 5 C -0.277706 6 C -0.157067 7 H 0.115481 8 H 0.115480 9 H 0.127160 10 H 0.143593 11 H 0.143588 12 H 0.127151 13 H 0.144557 14 H 0.144548 15 C 0.199927 16 C 0.082761 17 C 0.082741 18 H 0.149489 19 H 0.169512 20 H 0.169498 21 H 0.154982 22 O -0.492819 23 O -0.492799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007816 2 C 0.007812 3 C -0.029882 4 C 0.010439 5 C 0.010439 6 C -0.029916 15 C 0.504398 16 C 0.252272 17 C 0.252240 22 O -0.492819 23 O -0.492799 APT charges: 1 1 C -0.484258 2 C -0.484318 3 C -0.592967 4 C -0.861223 5 C -0.861242 6 C -0.592946 7 H 0.584569 8 H 0.584565 9 H 0.460184 10 H 0.546135 11 H 0.546143 12 H 0.460196 13 H 0.334948 14 H 0.334961 15 C -0.539837 16 C -0.365210 17 C -0.365249 18 H 0.319904 19 H 0.517973 20 H 0.518020 21 H 0.630614 22 O -0.345497 23 O -0.345465 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.100311 2 C 0.100247 3 C -0.132784 4 C 0.019874 5 C 0.019849 6 C -0.132750 15 C 0.410681 16 C 0.152763 17 C 0.152771 22 O -0.345497 23 O -0.345465 Electronic spatial extent (au): = 1390.8390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3102 Y= 0.0000 Z= -0.2099 Tot= 0.3746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.8583 YY= -66.1591 ZZ= -61.7278 XY= 0.0006 XZ= -2.6009 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2766 YY= -1.5773 ZZ= 2.8539 XY= 0.0006 XZ= -2.6009 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.8770 YYY= 0.0037 ZZZ= -2.9515 XYY= 5.2677 XXY= -0.0035 XXZ= 1.4963 XZZ= -3.9433 YZZ= -0.0013 YYZ= -5.0913 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.5935 YYYY= -454.7176 ZZZZ= -407.1469 XXXY= 0.0095 XXXZ= -19.5301 YYYX= -0.0006 YYYZ= -0.0007 ZZZX= 0.3721 ZZZY= 0.0059 XXYY= -253.5497 XXZZ= -216.4311 YYZZ= -137.9497 XXYZ= -0.0058 YYXZ= -3.5035 ZZXY= -0.0024 N-N= 6.604931869291D+02 E-N=-2.486040366332D+03 KE= 4.958095116364D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.170436 29.026871 2 O -19.170424 29.026928 3 O -10.293252 15.889667 4 O -10.241240 15.882510 5 O -10.240712 15.893947 6 O -10.188199 15.891448 7 O -10.188173 15.885038 8 O -10.180507 15.882655 9 O -10.180311 15.889292 10 O -10.166796 15.876190 11 O -10.166284 15.886105 12 O -1.088071 2.283550 13 O -0.999381 2.767629 14 O -0.835085 1.394707 15 O -0.760561 1.677541 16 O -0.734134 1.497482 17 O -0.732314 1.513692 18 O -0.641315 1.900763 19 O -0.612375 1.610880 20 O -0.599428 1.542366 21 O -0.587121 1.401526 22 O -0.527545 1.247111 23 O -0.511452 1.103860 24 O -0.493559 1.049593 25 O -0.470954 1.359545 26 O -0.443156 1.027713 27 O -0.442925 1.608595 28 O -0.434988 1.690137 29 O -0.406474 1.392584 30 O -0.399572 1.219045 31 O -0.388391 1.812007 32 O -0.385876 1.223117 33 O -0.372171 1.422891 34 O -0.355793 1.385025 35 O -0.347156 2.473900 36 O -0.324460 1.482135 37 O -0.317519 1.405732 38 O -0.313657 1.774146 39 O -0.279434 1.502706 40 O -0.202596 1.352114 41 O -0.183883 1.752010 42 V 0.000739 1.510781 43 V 0.017744 1.637673 44 V 0.080533 0.954770 45 V 0.107047 1.041344 46 V 0.113919 1.991200 47 V 0.120980 0.961775 48 V 0.125970 1.514112 49 V 0.132782 1.334328 50 V 0.144515 1.274115 51 V 0.146386 1.254220 52 V 0.164474 1.924922 53 V 0.168396 1.646732 54 V 0.175849 1.299196 55 V 0.191582 1.262861 56 V 0.192288 1.997583 57 V 0.203078 1.233076 58 V 0.228775 1.228805 59 V 0.235368 1.167238 60 V 0.242935 1.427143 61 V 0.252974 1.464758 62 V 0.309586 1.689240 63 V 0.313847 1.507983 64 V 0.327892 1.919365 65 V 0.358490 2.545084 66 V 0.437463 1.981467 67 V 0.471549 1.808806 68 V 0.475895 1.813581 69 V 0.493249 1.677258 70 V 0.513311 2.067434 71 V 0.522676 1.954882 72 V 0.542359 2.476031 73 V 0.544421 1.920663 74 V 0.552830 1.951714 75 V 0.561827 2.277118 76 V 0.574671 2.142436 77 V 0.605504 2.269562 78 V 0.618989 1.980514 79 V 0.636765 1.989851 80 V 0.646218 2.490605 81 V 0.677812 2.473475 82 V 0.688265 2.500738 83 V 0.708618 2.479216 84 V 0.722649 2.481058 85 V 0.745060 2.569240 86 V 0.771363 2.526734 87 V 0.778577 2.228516 88 V 0.801057 2.668590 89 V 0.807654 2.458769 90 V 0.816149 2.575244 91 V 0.834039 2.514491 92 V 0.850860 2.703656 93 V 0.851662 2.261087 94 V 0.856989 2.778635 95 V 0.881757 2.806276 96 V 0.882718 2.627011 97 V 0.888651 2.727481 98 V 0.893904 2.460834 99 V 0.896020 2.577731 100 V 0.914007 2.683316 101 V 0.924714 2.584058 102 V 0.941916 2.582430 103 V 0.952609 2.695545 104 V 1.007916 2.239646 105 V 1.014802 2.431969 106 V 1.026738 2.835735 107 V 1.038011 2.336828 108 V 1.097702 3.176124 109 V 1.098683 2.941643 110 V 1.129617 2.461237 111 V 1.187399 2.701346 112 V 1.188672 3.037204 113 V 1.223299 2.411633 114 V 1.236765 2.496512 115 V 1.281798 2.619799 116 V 1.292351 2.575774 117 V 1.378411 2.658459 118 V 1.379663 2.833298 119 V 1.428262 2.612365 120 V 1.444511 2.590198 121 V 1.451012 2.633012 122 V 1.482572 2.611932 123 V 1.502782 2.854306 124 V 1.518749 2.815061 125 V 1.531063 2.760430 126 V 1.622116 2.793448 127 V 1.647141 2.765056 128 V 1.665534 2.877751 129 V 1.713894 2.911184 130 V 1.736652 2.905692 131 V 1.771979 2.929476 132 V 1.775589 3.074885 133 V 1.795627 3.099260 134 V 1.855929 3.224028 135 V 1.862755 3.107618 136 V 1.899395 3.317332 137 V 1.915617 3.229712 138 V 1.931439 3.860325 139 V 1.969228 3.391441 140 V 1.987814 3.402621 141 V 1.993959 3.617273 142 V 2.005386 3.415505 143 V 2.027552 3.666214 144 V 2.032412 3.533171 145 V 2.057468 3.452168 146 V 2.104178 3.470960 147 V 2.128651 3.540956 148 V 2.158773 3.709527 149 V 2.163808 3.695875 150 V 2.218054 3.479252 151 V 2.240119 3.497995 152 V 2.258267 3.596305 153 V 2.270210 3.523012 154 V 2.304356 3.965317 155 V 2.314282 3.629702 156 V 2.320763 3.612416 157 V 2.385410 3.744540 158 V 2.409803 3.825930 159 V 2.411498 3.714466 160 V 2.445119 3.898485 161 V 2.457700 3.856417 162 V 2.484102 3.900990 163 V 2.525440 3.951427 164 V 2.547659 4.030174 165 V 2.595627 4.300140 166 V 2.629197 4.422953 167 V 2.673293 4.227670 168 V 2.691286 4.250884 169 V 2.698574 4.367759 170 V 2.704152 4.335454 171 V 2.737012 4.261364 172 V 2.756532 4.301632 173 V 2.834007 4.415770 174 V 2.849202 4.641397 175 V 2.859956 4.635440 176 V 2.945382 4.770579 177 V 3.118528 4.888168 178 V 3.142351 4.867323 179 V 4.014550 10.856286 180 V 4.145359 10.684718 181 V 4.149618 10.153388 182 V 4.251734 10.325576 183 V 4.276327 10.302856 184 V 4.373843 10.564959 185 V 4.412381 10.414674 186 V 4.468008 10.422287 187 V 4.512086 10.458723 188 V 4.677903 10.784204 189 V 4.941039 11.865221 Total kinetic energy from orbitals= 4.958095116364D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 194.527 0.004 175.141 -1.190 0.007 128.423 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 0.018755722 0.018702525 0.000418357 2 6 0.018766295 -0.018693785 0.000415162 3 6 -0.019816481 -0.001084613 -0.007031418 4 6 -0.000883767 0.008978192 0.012545281 5 6 -0.000885082 -0.008986533 0.012540823 6 6 -0.019817726 0.001087164 -0.007019904 7 1 -0.000350752 -0.000821806 -0.002240678 8 1 -0.000351136 0.000823031 -0.002243098 9 1 0.004473457 0.000257725 0.000206327 10 1 -0.004652904 -0.001708970 -0.004547109 11 1 -0.004651829 0.001710750 -0.004544094 12 1 0.004472177 -0.000260630 0.000206118 13 1 0.008481340 0.000240282 -0.003090950 14 1 0.008479933 -0.000235602 -0.003091493 15 6 0.021051164 0.000007048 -0.021544532 16 6 -0.001336509 -0.021253910 0.022365167 17 6 -0.001341518 0.021241228 0.022375366 18 1 -0.007456905 -0.000000931 -0.001848905 19 1 -0.003594951 0.005366328 -0.009566728 20 1 -0.003584011 -0.005361772 -0.009560467 21 1 -0.000674165 -0.000002093 0.008315289 22 8 -0.007540891 -0.017453636 -0.001531875 23 8 -0.007541461 0.017450008 -0.001526638 ------------------------------------------------------------------- Cartesian Forces: Max 0.022375366 RMS 0.010079497 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015332719 RMS 0.003645360 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 --- -0.04347 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00736 0.01351 0.01369 0.01494 0.01591 Eigenvalues --- 0.01864 0.01977 0.02291 0.02366 0.02510 Eigenvalues --- 0.02913 0.03108 0.03317 0.03321 0.03727 Eigenvalues --- 0.04193 0.04291 0.04731 0.05018 0.05281 Eigenvalues --- 0.05302 0.05453 0.05786 0.06217 0.06465 Eigenvalues --- 0.08243 0.08437 0.08848 0.09478 0.11215 Eigenvalues --- 0.11795 0.12189 0.12733 0.15493 0.16233 Eigenvalues --- 0.16925 0.18887 0.23094 0.23916 0.25540 Eigenvalues --- 0.26083 0.27580 0.28273 0.29850 0.30385 Eigenvalues --- 0.31018 0.32082 0.33255 0.33973 0.35163 Eigenvalues --- 0.35183 0.36042 0.36146 0.38803 0.38926 Eigenvalues --- 0.40718 0.40996 0.43347 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D98 1 0.55214 0.55200 0.18644 -0.18641 0.13881 D95 R23 D87 D85 D14 1 -0.13881 -0.13838 0.11766 -0.11766 -0.11477 RFO step: Lambda0=4.437610532D-03 Lambda=-1.42230500D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.696 Iteration 1 RMS(Cart)= 0.03190571 RMS(Int)= 0.00050413 Iteration 2 RMS(Cart)= 0.00052614 RMS(Int)= 0.00021433 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00021433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65761 -0.01366 0.00000 -0.00169 -0.00221 2.65540 R2 2.62794 0.01533 0.00000 -0.00357 -0.00381 2.62413 R3 2.05101 0.00172 0.00000 0.00359 0.00359 2.05460 R4 2.62798 0.01533 0.00000 -0.00358 -0.00382 2.62416 R5 2.05100 0.00172 0.00000 0.00359 0.00359 2.05460 R6 2.84864 0.00305 0.00000 0.00834 0.00846 2.85711 R7 2.05901 -0.00042 0.00000 -0.00086 -0.00086 2.05815 R8 4.05213 0.00078 0.00000 0.17513 0.17530 4.22743 R9 2.91200 0.00339 0.00000 0.02077 0.02070 2.93270 R10 2.09785 -0.00670 0.00000 -0.01457 -0.01457 2.08328 R11 2.09492 -0.00748 0.00000 -0.01617 -0.01601 2.07891 R12 2.84862 0.00305 0.00000 0.00834 0.00847 2.85709 R13 2.09784 -0.00670 0.00000 -0.01456 -0.01456 2.08328 R14 2.09493 -0.00748 0.00000 -0.01617 -0.01602 2.07891 R15 2.05900 -0.00041 0.00000 -0.00085 -0.00085 2.05815 R16 4.05273 0.00079 0.00000 0.17509 0.17526 4.22799 R17 4.29213 0.00202 0.00000 0.05761 0.05768 4.34981 R18 4.29154 0.00203 0.00000 0.05766 0.05772 4.34926 R19 2.07411 -0.00234 0.00000 -0.00115 -0.00143 2.07269 R20 2.07528 -0.00199 0.00000 0.00038 0.00038 2.07566 R21 2.74457 -0.01321 0.00000 -0.03747 -0.03752 2.70705 R22 2.74459 -0.01321 0.00000 -0.03747 -0.03752 2.70707 R23 2.64721 0.00407 0.00000 -0.01754 -0.01700 2.63022 R24 2.02847 0.00229 0.00000 0.00378 0.00378 2.03225 R25 2.66899 -0.00857 0.00000 -0.02610 -0.02630 2.64269 R26 2.02849 0.00229 0.00000 0.00378 0.00378 2.03227 R27 2.66904 -0.00857 0.00000 -0.02611 -0.02631 2.64273 A1 2.05849 -0.00022 0.00000 0.00589 0.00566 2.06415 A2 2.09697 -0.00005 0.00000 -0.00221 -0.00236 2.09461 A3 2.11455 -0.00009 0.00000 -0.00849 -0.00858 2.10597 A4 2.05846 -0.00022 0.00000 0.00589 0.00566 2.06412 A5 2.09698 -0.00005 0.00000 -0.00221 -0.00237 2.09462 A6 2.11456 -0.00009 0.00000 -0.00849 -0.00857 2.10599 A7 2.09758 -0.00051 0.00000 0.00065 0.00115 2.09873 A8 2.10637 -0.00134 0.00000 -0.01237 -0.01279 2.09358 A9 1.66914 0.00668 0.00000 0.03125 0.03102 1.70016 A10 2.00368 0.00024 0.00000 0.01005 0.01000 2.01368 A11 1.69724 -0.00309 0.00000 -0.03399 -0.03405 1.66319 A12 1.71079 0.00004 0.00000 0.00504 0.00554 1.71633 A13 1.96885 -0.00115 0.00000 -0.00093 -0.00130 1.96756 A14 1.88371 0.00038 0.00000 -0.00508 -0.00512 1.87859 A15 1.91826 -0.00015 0.00000 0.00337 0.00376 1.92202 A16 1.91225 0.00039 0.00000 -0.00330 -0.00302 1.90923 A17 1.93016 0.00093 0.00000 0.00724 0.00705 1.93722 A18 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84413 A19 1.96885 -0.00116 0.00000 -0.00094 -0.00130 1.96754 A20 1.91226 0.00039 0.00000 -0.00330 -0.00302 1.90923 A21 1.93016 0.00093 0.00000 0.00724 0.00706 1.93722 A22 1.88373 0.00038 0.00000 -0.00508 -0.00511 1.87862 A23 1.91825 -0.00015 0.00000 0.00337 0.00376 1.92200 A24 1.84596 -0.00035 0.00000 -0.00171 -0.00183 1.84412 A25 2.09763 -0.00051 0.00000 0.00064 0.00114 2.09878 A26 2.10638 -0.00134 0.00000 -0.01238 -0.01279 2.09359 A27 1.66906 0.00668 0.00000 0.03125 0.03102 1.70009 A28 2.00371 0.00024 0.00000 0.01005 0.01000 2.01371 A29 1.69706 -0.00309 0.00000 -0.03397 -0.03403 1.66303 A30 1.71083 0.00004 0.00000 0.00504 0.00555 1.71638 A31 2.14643 -0.00067 0.00000 0.00473 0.00487 2.15130 A32 2.14660 -0.00067 0.00000 0.00473 0.00487 2.15147 A33 2.02284 -0.00537 0.00000 -0.05675 -0.05655 1.96630 A34 1.89786 -0.00031 0.00000 0.00782 0.00759 1.90545 A35 1.89785 -0.00030 0.00000 0.00783 0.00759 1.90544 A36 1.88856 0.00115 0.00000 0.01768 0.01731 1.90587 A37 1.88855 0.00114 0.00000 0.01767 0.01731 1.90586 A38 1.86180 0.00452 0.00000 0.01073 0.01079 1.87259 A39 1.88086 -0.00063 0.00000 -0.00869 -0.00863 1.87223 A40 1.53278 0.00303 0.00000 0.00499 0.00433 1.53711 A41 1.79123 0.00538 0.00000 0.01994 0.01979 1.81102 A42 2.30124 -0.00511 0.00000 -0.03761 -0.03741 2.26384 A43 1.90601 -0.00242 0.00000 -0.00155 -0.00170 1.90430 A44 1.94096 0.00391 0.00000 0.03389 0.03379 1.97476 A45 1.88092 -0.00063 0.00000 -0.00867 -0.00862 1.87230 A46 1.53316 0.00303 0.00000 0.00491 0.00424 1.53740 A47 1.79120 0.00538 0.00000 0.01994 0.01979 1.81099 A48 2.30110 -0.00510 0.00000 -0.03758 -0.03737 2.26373 A49 1.90597 -0.00243 0.00000 -0.00155 -0.00170 1.90427 A50 1.94089 0.00391 0.00000 0.03390 0.03381 1.97469 A51 1.07249 -0.00008 0.00000 -0.00572 -0.00591 1.06658 A52 1.81215 -0.00011 0.00000 -0.00102 -0.00104 1.81111 A53 1.81228 -0.00011 0.00000 -0.00103 -0.00105 1.81124 A54 1.87451 0.00012 0.00000 -0.00452 -0.00451 1.87000 A55 1.87451 0.00012 0.00000 -0.00452 -0.00452 1.86999 D1 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D2 -2.96993 0.00233 0.00000 0.03187 0.03214 -2.93779 D3 2.96981 -0.00233 0.00000 -0.03185 -0.03211 2.93770 D4 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D5 -0.61609 -0.00369 0.00000 0.00951 0.00933 -0.60676 D6 2.95412 0.00062 0.00000 0.01163 0.01134 2.96546 D7 1.15987 -0.00333 0.00000 -0.01115 -0.01145 1.14842 D8 2.69904 -0.00134 0.00000 0.04103 0.04101 2.74004 D9 -0.01394 0.00297 0.00000 0.04315 0.04302 0.02908 D10 -1.80818 -0.00098 0.00000 0.02037 0.02022 -1.78796 D11 0.61623 0.00369 0.00000 -0.00951 -0.00933 0.60690 D12 -2.95424 -0.00061 0.00000 -0.01160 -0.01131 -2.96555 D13 -1.15999 0.00333 0.00000 0.01117 0.01148 -1.14852 D14 -2.69891 0.00133 0.00000 -0.04105 -0.04103 -2.73994 D15 0.01381 -0.00297 0.00000 -0.04314 -0.04301 -0.02920 D16 1.80806 0.00098 0.00000 -0.02037 -0.02023 1.78783 D17 -0.58706 -0.00322 0.00000 0.01128 0.01109 -0.57597 D18 1.52807 -0.00319 0.00000 0.00305 0.00301 1.53108 D19 -2.74989 -0.00348 0.00000 0.00000 -0.00001 -2.74990 D20 2.95946 0.00120 0.00000 0.01837 0.01822 2.97769 D21 -1.20859 0.00123 0.00000 0.01015 0.01014 -1.19845 D22 0.79663 0.00094 0.00000 0.00710 0.00712 0.80376 D23 1.17330 0.00265 0.00000 0.02740 0.02698 1.20028 D24 -2.99475 0.00267 0.00000 0.01918 0.01890 -2.97585 D25 -0.98952 0.00238 0.00000 0.01613 0.01587 -0.97365 D26 1.01697 -0.00249 0.00000 -0.01742 -0.01717 0.99981 D27 -1.31386 0.00196 0.00000 0.02337 0.02344 -1.29042 D28 3.02759 -0.00299 0.00000 -0.01345 -0.01350 3.01408 D29 -1.10279 -0.00276 0.00000 -0.01805 -0.01766 -1.12045 D30 2.84956 0.00168 0.00000 0.02274 0.02294 2.87251 D31 0.90783 -0.00326 0.00000 -0.01408 -0.01399 0.89383 D32 -3.13471 -0.00233 0.00000 -0.02200 -0.02169 3.12679 D33 0.81764 0.00211 0.00000 0.01879 0.01891 0.83656 D34 -1.12410 -0.00284 0.00000 -0.01803 -0.01802 -1.14212 D35 0.00011 0.00000 0.00000 -0.00001 -0.00001 0.00010 D36 2.09896 0.00000 0.00000 -0.00935 -0.00940 2.08956 D37 -2.15612 0.00034 0.00000 -0.00918 -0.00933 -2.16545 D38 -2.09872 0.00000 0.00000 0.00934 0.00939 -2.08933 D39 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D40 2.02824 0.00035 0.00000 0.00016 0.00006 2.02830 D41 2.15636 -0.00034 0.00000 0.00917 0.00933 2.16569 D42 -2.02797 -0.00035 0.00000 -0.00017 -0.00007 -2.02804 D43 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D44 1.72153 -0.00041 0.00000 0.02542 0.02544 1.74697 D45 -0.46365 0.00052 0.00000 0.01908 0.01934 -0.44431 D46 -2.53254 -0.00023 0.00000 0.02020 0.02029 -2.51224 D47 0.58687 0.00322 0.00000 -0.01127 -0.01109 0.57578 D48 -2.95942 -0.00120 0.00000 -0.01840 -0.01825 -2.97767 D49 -1.17331 -0.00265 0.00000 -0.02741 -0.02698 -1.20029 D50 -1.52828 0.00320 0.00000 -0.00304 -0.00300 -1.53128 D51 1.20862 -0.00123 0.00000 -0.01017 -0.01016 1.19845 D52 2.99473 -0.00267 0.00000 -0.01918 -0.01890 2.97584 D53 2.74968 0.00349 0.00000 0.00001 0.00002 2.74970 D54 -0.79661 -0.00094 0.00000 -0.00712 -0.00714 -0.80375 D55 0.98950 -0.00238 0.00000 -0.01613 -0.01587 0.97363 D56 0.46331 -0.00052 0.00000 -0.01906 -0.01932 0.44399 D57 -1.72185 0.00041 0.00000 -0.02540 -0.02542 -1.74727 D58 2.53220 0.00023 0.00000 -0.02018 -0.02027 2.51193 D59 -1.01676 0.00249 0.00000 0.01740 0.01715 -0.99961 D60 1.31405 -0.00196 0.00000 -0.02338 -0.02344 1.29060 D61 -3.02741 0.00299 0.00000 0.01344 0.01349 -3.01391 D62 1.10300 0.00276 0.00000 0.01803 0.01764 1.12064 D63 -2.84937 -0.00168 0.00000 -0.02275 -0.02296 -2.87233 D64 -0.90764 0.00326 0.00000 0.01407 0.01398 -0.89366 D65 3.13492 0.00233 0.00000 0.02199 0.02168 -3.12659 D66 -0.81745 -0.00211 0.00000 -0.01880 -0.01892 -0.83637 D67 1.12428 0.00284 0.00000 0.01802 0.01802 1.14229 D68 -0.50838 0.00079 0.00000 0.02373 0.02386 -0.48452 D69 1.20939 0.00071 0.00000 0.02211 0.02220 1.23160 D70 0.50855 -0.00079 0.00000 -0.02373 -0.02387 0.48468 D71 -1.20900 -0.00071 0.00000 -0.02212 -0.02222 -1.23122 D72 2.58741 0.00006 0.00000 0.00315 0.00324 2.59065 D73 -2.58760 -0.00006 0.00000 -0.00312 -0.00322 -2.59082 D74 -1.56460 -0.00246 0.00000 -0.00745 -0.00740 -1.57201 D75 -0.45642 -0.00257 0.00000 -0.01372 -0.01387 -0.47029 D76 0.45625 0.00258 0.00000 0.01374 0.01389 0.47014 D77 1.56443 0.00246 0.00000 0.00748 0.00743 1.57186 D78 1.98674 0.00038 0.00000 -0.00155 -0.00164 1.98510 D79 -2.08571 -0.00575 0.00000 -0.05531 -0.05563 -2.14133 D80 -0.05725 -0.00152 0.00000 -0.02046 -0.02050 -0.07775 D81 -1.98680 -0.00038 0.00000 0.00156 0.00165 -1.98515 D82 2.08566 0.00575 0.00000 0.05532 0.05563 2.14129 D83 0.05720 0.00152 0.00000 0.02047 0.02051 0.07770 D84 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00010 D85 1.80681 0.00098 0.00000 -0.02202 -0.02171 1.78510 D86 -1.93353 -0.00478 0.00000 -0.01811 -0.01785 -1.95139 D87 -1.80649 -0.00098 0.00000 0.02194 0.02163 -1.78487 D88 0.00043 0.00000 0.00000 -0.00010 -0.00010 0.00033 D89 2.54327 -0.00576 0.00000 0.00382 0.00376 2.54703 D90 1.93333 0.00478 0.00000 0.01813 0.01788 1.95121 D91 -2.54294 0.00576 0.00000 -0.00390 -0.00384 -2.54678 D92 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D93 1.95624 0.00008 0.00000 -0.01350 -0.01347 1.94278 D94 -0.03610 -0.00082 0.00000 -0.01265 -0.01257 -0.04867 D95 -2.71095 0.00651 0.00000 0.00813 0.00839 -2.70257 D96 -1.95614 -0.00009 0.00000 0.01347 0.01344 -1.94270 D97 0.03624 0.00082 0.00000 0.01264 0.01255 0.04880 D98 2.71067 -0.00651 0.00000 -0.00808 -0.00833 2.70234 Item Value Threshold Converged? Maximum Force 0.015333 0.000450 NO RMS Force 0.003645 0.000300 NO Maximum Displacement 0.121765 0.001800 NO RMS Displacement 0.031908 0.001200 NO Predicted change in Energy=-4.917307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445584 0.376930 0.024628 2 6 0 -0.445785 1.782109 0.024990 3 6 0 -1.383305 2.439368 0.810737 4 6 0 -1.808324 1.854717 2.138680 5 6 0 -1.808141 0.302800 2.138273 6 6 0 -1.382847 -0.281033 0.810070 7 1 0 0.138697 -0.166619 -0.713803 8 1 0 0.138358 2.326217 -0.713136 9 1 0 -1.519495 3.515183 0.709390 10 1 0 -1.105351 2.220615 2.905024 11 1 0 -1.105180 -0.063338 2.904515 12 1 0 -1.518775 -1.356821 0.708101 13 1 0 -2.793778 -0.091542 2.426831 14 1 0 -2.794016 2.248668 2.427573 15 6 0 -4.902306 1.078967 1.053084 16 6 0 -3.207684 0.383435 -0.300886 17 6 0 -3.207714 1.775286 -0.300547 18 1 0 -4.755034 1.078742 2.139971 19 1 0 -2.937262 -0.303435 -1.082945 20 1 0 -2.937557 2.462464 -1.082436 21 1 0 -5.963549 1.078955 0.769838 22 8 0 -4.265053 2.232825 0.492184 23 8 0 -4.264906 -0.074578 0.491686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405179 0.000000 3 C 2.398111 1.388643 0.000000 4 C 2.917212 2.515844 1.511916 0.000000 5 C 2.515860 2.917248 2.551031 1.551917 0.000000 6 C 1.388631 2.398123 2.720401 2.551012 1.511906 7 H 1.087249 2.164481 3.381106 4.001668 3.484949 8 H 2.164486 1.087247 2.156490 3.484930 4.001700 9 H 3.386859 2.150535 1.089127 2.209851 3.527666 10 H 3.482979 2.986956 2.123946 1.102423 2.181705 11 H 2.987080 3.483122 3.274873 2.181707 1.102424 12 H 2.150526 3.386861 3.799991 3.527658 2.209857 13 H 3.391763 3.846099 3.317634 2.200471 1.100114 14 H 3.846125 3.391794 2.154212 1.100112 2.200465 15 C 4.627413 4.627307 3.780581 3.369426 3.369559 16 C 2.781222 3.112968 2.964949 3.174013 2.813311 17 C 3.112957 2.781057 2.237058 2.813260 3.174092 18 H 4.851656 4.851546 3.871269 3.047169 3.047337 19 H 2.810351 3.432852 3.677470 4.038686 3.466796 20 H 3.432925 2.810375 2.449560 3.467004 4.038898 21 H 5.612140 5.612035 4.778183 4.443133 4.443247 22 O 4.272154 3.874045 2.906650 2.981515 3.531434 23 O 3.874174 4.272093 3.837362 3.531227 2.981503 6 7 8 9 10 6 C 0.000000 7 H 2.156473 0.000000 8 H 3.381120 2.492836 0.000000 9 H 3.800009 4.281442 2.487106 0.000000 10 H 3.274765 4.510260 3.827406 2.582291 0.000000 11 H 2.123956 3.827547 4.510405 4.218535 2.283953 12 H 1.089124 2.487087 4.281444 4.872004 4.218464 13 H 2.154193 4.297513 4.929743 4.193073 2.902676 14 H 3.317695 4.929772 4.297543 2.486084 1.755089 15 C 3.780906 5.484987 5.484839 4.182903 4.376061 16 C 2.237358 3.416332 3.891059 3.698443 4.251223 17 C 2.965140 3.891046 3.416131 2.626271 3.859266 18 H 3.871597 5.800306 5.800146 4.295523 3.899919 19 H 2.449533 3.101050 4.063405 4.450210 5.062670 20 H 3.677701 4.063411 3.101000 2.515901 4.394919 21 H 4.778495 6.402347 6.402197 5.068380 5.428121 22 O 3.837662 5.157980 4.566349 3.038044 3.975634 23 O 2.906932 4.566551 5.157920 4.524495 4.590741 11 12 13 14 15 11 H 0.000000 12 H 2.582323 0.000000 13 H 1.755090 2.486081 0.000000 14 H 2.902587 4.193134 2.340210 0.000000 15 C 4.376165 4.183343 2.775457 2.775303 0.000000 16 C 3.859368 2.626587 2.799529 3.330871 2.277882 17 C 4.251306 3.698645 3.330912 2.799620 2.277898 18 H 3.900039 4.295997 2.301821 2.301529 1.096819 19 H 4.394770 2.515864 3.519092 4.342520 3.214818 20 H 5.062910 4.450382 4.342646 3.519443 3.214770 21 H 5.428206 5.068810 3.763394 3.763277 1.098392 22 O 4.590915 4.524845 3.363063 2.431035 1.432511 23 O 3.975643 3.038457 2.430904 3.362833 1.432520 16 17 18 19 20 16 C 0.000000 17 C 1.391850 0.000000 18 H 2.972461 2.972456 0.000000 19 H 1.075422 2.237492 3.949923 0.000000 20 H 2.237443 1.075430 3.949913 2.765899 0.000000 21 H 3.037267 3.037305 1.826957 3.808177 3.808102 22 O 2.273155 1.398474 2.070553 3.267518 2.072296 23 O 1.398451 2.273165 2.070559 2.072311 3.267460 21 22 23 21 H 0.000000 22 O 2.072051 0.000000 23 O 2.072051 2.307403 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 2.068115 -0.702269 -0.708418 2 6 0 2.067937 0.702911 -0.708093 3 6 0 1.141834 1.360203 0.091050 4 6 0 0.735969 0.775595 1.424991 5 6 0 0.736126 -0.776322 1.424625 6 6 0 1.142248 -1.360198 0.090454 7 1 0 2.641698 -1.245846 -1.455168 8 1 0 2.641400 1.246990 -1.454567 9 1 0 1.004212 2.436017 -0.008356 10 1 0 1.449906 1.141506 2.181125 11 1 0 1.450041 -1.142447 2.180678 12 1 0 1.004853 -2.435986 -0.009518 13 1 0 -0.245259 -1.170643 1.727353 14 1 0 -0.245458 1.169567 1.728032 15 6 0 -2.373331 -0.000145 0.384070 16 6 0 -0.698384 -0.695737 -0.994136 17 6 0 -0.698393 0.696113 -0.993836 18 1 0 -2.210427 -0.000342 1.468724 19 1 0 -0.439258 -1.382633 -1.779987 20 1 0 -0.439511 1.383266 -1.779553 21 1 0 -3.438541 -0.000152 0.116131 22 8 0 -1.744204 1.153689 -0.185978 23 8 0 -1.744093 -1.153714 -0.186413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9063333 1.0592292 0.9899795 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 656.3018182571 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 189 RedAO= T EigKep= 8.95D-04 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_02_3101.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000014 -0.006234 0.000006 Ang= 0.71 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.486813229 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008256830 0.006058081 0.001189986 2 6 0.008261127 -0.006055572 0.001189939 3 6 -0.008651690 -0.000582244 -0.003672350 4 6 0.000209985 0.002875066 0.004860886 5 6 0.000209928 -0.002878491 0.004859104 6 6 -0.008652876 0.000584307 -0.003668325 7 1 -0.000580424 -0.000240414 -0.001144863 8 1 -0.000581033 0.000240801 -0.001146186 9 1 0.002392589 0.000226788 0.000484442 10 1 -0.001509683 -0.000581033 -0.001408669 11 1 -0.001509307 0.000581572 -0.001407709 12 1 0.002392375 -0.000227751 0.000484675 13 1 0.003324596 -0.000539167 -0.001801170 14 1 0.003324412 0.000542319 -0.001801726 15 6 0.007255251 0.000002740 -0.007834374 16 6 0.000823170 -0.009567782 0.009121979 17 6 0.000815660 0.009561637 0.009125601 18 1 -0.003959287 -0.000001632 0.000137320 19 1 -0.001637305 0.002792762 -0.004256719 20 1 -0.001629832 -0.002790151 -0.004253298 21 1 -0.000424669 -0.000000817 0.003741721 22 8 -0.004064855 -0.005750079 -0.001401118 23 8 -0.004064963 0.005749064 -0.001399148 ------------------------------------------------------------------- Cartesian Forces: Max 0.009567782 RMS 0.004104731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005760035 RMS 0.001409481 Search for a saddle point. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04204 0.00052 0.00057 0.00209 0.00369 Eigenvalues --- 0.00737 0.01363 0.01369 0.01493 0.01583 Eigenvalues --- 0.01828 0.01977 0.02291 0.02359 0.02510 Eigenvalues --- 0.02908 0.03108 0.03316 0.03320 0.03727 Eigenvalues --- 0.04172 0.04290 0.04730 0.05029 0.05279 Eigenvalues --- 0.05302 0.05452 0.05633 0.06218 0.06465 Eigenvalues --- 0.08241 0.08398 0.08865 0.09429 0.11209 Eigenvalues --- 0.11789 0.12181 0.12728 0.15491 0.16236 Eigenvalues --- 0.16922 0.18900 0.23091 0.23913 0.25535 Eigenvalues --- 0.26075 0.27578 0.28270 0.29836 0.30385 Eigenvalues --- 0.31001 0.32081 0.33288 0.33984 0.35163 Eigenvalues --- 0.35184 0.36042 0.36146 0.38802 0.38925 Eigenvalues --- 0.40714 0.40995 0.43290 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.55585 0.55572 0.18266 -0.18263 -0.14310 D98 R23 D87 D85 D14 1 0.14310 -0.13454 0.11439 -0.11438 -0.11014 RFO step: Lambda0=7.682957428D-04 Lambda=-3.69130290D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02753416 RMS(Int)= 0.00035383 Iteration 2 RMS(Cart)= 0.00034771 RMS(Int)= 0.00016675 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016675 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65540 -0.00455 0.00000 0.00382 0.00354 2.65895 R2 2.62413 0.00576 0.00000 -0.00473 -0.00486 2.61927 R3 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R4 2.62416 0.00576 0.00000 -0.00475 -0.00488 2.61927 R5 2.05460 0.00059 0.00000 0.00191 0.00191 2.05651 R6 2.85711 0.00125 0.00000 0.00508 0.00513 2.86224 R7 2.05815 -0.00012 0.00000 -0.00021 -0.00021 2.05794 R8 4.22743 0.00083 0.00000 0.12854 0.12868 4.35610 R9 2.93270 0.00133 0.00000 0.01205 0.01198 2.94468 R10 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R11 2.07891 -0.00230 0.00000 -0.00845 -0.00845 2.07045 R12 2.85709 0.00125 0.00000 0.00510 0.00514 2.86223 R13 2.08328 -0.00213 0.00000 -0.00675 -0.00675 2.07653 R14 2.07891 -0.00230 0.00000 -0.00846 -0.00846 2.07045 R15 2.05815 -0.00012 0.00000 -0.00020 -0.00020 2.05794 R16 4.22799 0.00083 0.00000 0.12826 0.12839 4.35638 R17 4.34981 0.00153 0.00000 0.07377 0.07377 4.42358 R18 4.34926 0.00153 0.00000 0.07396 0.07396 4.42322 R19 2.07269 -0.00059 0.00000 0.00197 0.00182 2.07450 R20 2.07566 -0.00055 0.00000 0.00032 0.00032 2.07598 R21 2.70705 -0.00402 0.00000 -0.01496 -0.01507 2.69198 R22 2.70707 -0.00402 0.00000 -0.01497 -0.01508 2.69199 R23 2.63022 0.00241 0.00000 -0.00818 -0.00775 2.62246 R24 2.03225 0.00090 0.00000 0.00291 0.00291 2.03517 R25 2.64269 -0.00220 0.00000 -0.01145 -0.01144 2.63125 R26 2.03227 0.00090 0.00000 0.00290 0.00290 2.03517 R27 2.64273 -0.00220 0.00000 -0.01148 -0.01148 2.63126 A1 2.06415 -0.00015 0.00000 0.00346 0.00334 2.06748 A2 2.09461 0.00001 0.00000 -0.00353 -0.00381 2.09080 A3 2.10597 -0.00008 0.00000 -0.00659 -0.00681 2.09916 A4 2.06412 -0.00015 0.00000 0.00348 0.00335 2.06747 A5 2.09462 0.00001 0.00000 -0.00354 -0.00382 2.09080 A6 2.10599 -0.00008 0.00000 -0.00660 -0.00682 2.09917 A7 2.09873 -0.00030 0.00000 0.00097 0.00121 2.09994 A8 2.09358 -0.00069 0.00000 -0.01169 -0.01212 2.08146 A9 1.70016 0.00292 0.00000 0.02255 0.02242 1.72259 A10 2.01368 0.00020 0.00000 0.00482 0.00493 2.01861 A11 1.66319 -0.00130 0.00000 -0.02540 -0.02536 1.63783 A12 1.71633 0.00018 0.00000 0.01639 0.01661 1.73294 A13 1.96756 -0.00039 0.00000 -0.00012 -0.00030 1.96725 A14 1.87859 0.00009 0.00000 -0.00031 -0.00035 1.87824 A15 1.92202 -0.00001 0.00000 -0.00744 -0.00719 1.91483 A16 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A17 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A18 1.84413 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A19 1.96754 -0.00039 0.00000 -0.00012 -0.00030 1.96724 A20 1.90923 0.00015 0.00000 -0.00231 -0.00214 1.90709 A21 1.93722 0.00030 0.00000 0.01025 0.01011 1.94733 A22 1.87862 0.00009 0.00000 -0.00031 -0.00035 1.87826 A23 1.92200 -0.00001 0.00000 -0.00744 -0.00719 1.91482 A24 1.84412 -0.00013 0.00000 -0.00040 -0.00046 1.84367 A25 2.09878 -0.00030 0.00000 0.00095 0.00118 2.09996 A26 2.09359 -0.00069 0.00000 -0.01170 -0.01213 2.08146 A27 1.70009 0.00292 0.00000 0.02259 0.02247 1.72255 A28 2.01371 0.00020 0.00000 0.00481 0.00491 2.01862 A29 1.66303 -0.00130 0.00000 -0.02533 -0.02529 1.63773 A30 1.71638 0.00018 0.00000 0.01639 0.01662 1.73300 A31 2.15130 0.00000 0.00000 0.00518 0.00500 2.15631 A32 2.15147 0.00000 0.00000 0.00512 0.00495 2.15641 A33 1.96630 -0.00221 0.00000 -0.04334 -0.04330 1.92299 A34 1.90545 -0.00011 0.00000 0.01090 0.01095 1.91640 A35 1.90544 -0.00010 0.00000 0.01091 0.01095 1.91640 A36 1.90587 0.00048 0.00000 0.01018 0.01010 1.91598 A37 1.90586 0.00048 0.00000 0.01019 0.01011 1.91597 A38 1.87259 0.00166 0.00000 0.00328 0.00294 1.87553 A39 1.87223 -0.00033 0.00000 -0.00650 -0.00649 1.86574 A40 1.53711 0.00144 0.00000 0.00840 0.00790 1.54501 A41 1.81102 0.00234 0.00000 0.03138 0.03131 1.84233 A42 2.26384 -0.00235 0.00000 -0.03657 -0.03639 2.22745 A43 1.90430 -0.00096 0.00000 -0.00065 -0.00089 1.90342 A44 1.97476 0.00161 0.00000 0.02148 0.02099 1.99574 A45 1.87230 -0.00033 0.00000 -0.00655 -0.00654 1.86576 A46 1.53740 0.00144 0.00000 0.00820 0.00771 1.54511 A47 1.81099 0.00234 0.00000 0.03138 0.03130 1.84229 A48 2.26373 -0.00235 0.00000 -0.03650 -0.03631 2.22742 A49 1.90427 -0.00096 0.00000 -0.00062 -0.00086 1.90341 A50 1.97469 0.00161 0.00000 0.02151 0.02103 1.99573 A51 1.06658 -0.00019 0.00000 -0.00783 -0.00791 1.05867 A52 1.81111 -0.00015 0.00000 -0.00279 -0.00278 1.80832 A53 1.81124 -0.00015 0.00000 -0.00282 -0.00282 1.80842 A54 1.87000 0.00008 0.00000 -0.00301 -0.00317 1.86683 A55 1.86999 0.00008 0.00000 -0.00300 -0.00316 1.86683 D1 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D2 -2.93779 0.00118 0.00000 0.03711 0.03727 -2.90052 D3 2.93770 -0.00118 0.00000 -0.03704 -0.03720 2.90050 D4 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D5 -0.60676 -0.00163 0.00000 0.00766 0.00754 -0.59923 D6 2.96546 0.00042 0.00000 0.02225 0.02197 2.98743 D7 1.14842 -0.00144 0.00000 -0.00812 -0.00823 1.14019 D8 2.74004 -0.00045 0.00000 0.04460 0.04458 2.78463 D9 0.02908 0.00160 0.00000 0.05919 0.05901 0.08810 D10 -1.78796 -0.00026 0.00000 0.02883 0.02881 -1.75915 D11 0.60690 0.00163 0.00000 -0.00772 -0.00760 0.59929 D12 -2.96555 -0.00042 0.00000 -0.02219 -0.02190 -2.98745 D13 -1.14852 0.00144 0.00000 0.00815 0.00826 -1.14025 D14 -2.73994 0.00045 0.00000 -0.04467 -0.04465 -2.78459 D15 -0.02920 -0.00160 0.00000 -0.05913 -0.05895 -0.08815 D16 1.78783 0.00026 0.00000 -0.02880 -0.02878 1.75905 D17 -0.57597 -0.00147 0.00000 0.00847 0.00835 -0.56762 D18 1.53108 -0.00146 0.00000 0.00530 0.00526 1.53634 D19 -2.74990 -0.00157 0.00000 0.00081 0.00082 -2.74908 D20 2.97769 0.00069 0.00000 0.02617 0.02616 3.00385 D21 -1.19845 0.00070 0.00000 0.02300 0.02306 -1.17539 D22 0.80376 0.00059 0.00000 0.01850 0.01863 0.82238 D23 1.20028 0.00110 0.00000 0.01962 0.01940 1.21968 D24 -2.97585 0.00111 0.00000 0.01645 0.01631 -2.95955 D25 -0.97365 0.00100 0.00000 0.01195 0.01187 -0.96178 D26 0.99981 -0.00104 0.00000 -0.01178 -0.01163 0.98817 D27 -1.29042 0.00100 0.00000 0.02568 0.02573 -1.26469 D28 3.01408 -0.00118 0.00000 -0.00077 -0.00085 3.01324 D29 -1.12045 -0.00101 0.00000 -0.01170 -0.01147 -1.13191 D30 2.87251 0.00103 0.00000 0.02575 0.02590 2.89841 D31 0.89383 -0.00115 0.00000 -0.00070 -0.00068 0.89315 D32 3.12679 -0.00097 0.00000 -0.01421 -0.01388 3.11291 D33 0.83656 0.00107 0.00000 0.02325 0.02348 0.86004 D34 -1.14212 -0.00111 0.00000 -0.00320 -0.00310 -1.14522 D35 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00007 D36 2.08956 -0.00004 0.00000 -0.00209 -0.00214 2.08743 D37 -2.16545 0.00007 0.00000 0.00200 0.00191 -2.16355 D38 -2.08933 0.00003 0.00000 0.00201 0.00206 -2.08727 D39 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D40 2.02830 0.00011 0.00000 0.00405 0.00400 2.03230 D41 2.16569 -0.00007 0.00000 -0.00207 -0.00198 2.16370 D42 -2.02804 -0.00011 0.00000 -0.00412 -0.00408 -2.03212 D43 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D44 1.74697 0.00017 0.00000 0.02743 0.02747 1.77444 D45 -0.44431 0.00046 0.00000 0.02562 0.02584 -0.41847 D46 -2.51224 0.00020 0.00000 0.02321 0.02332 -2.48893 D47 0.57578 0.00147 0.00000 -0.00840 -0.00828 0.56750 D48 -2.97767 -0.00069 0.00000 -0.02622 -0.02621 -3.00388 D49 -1.20029 -0.00110 0.00000 -0.01963 -0.01942 -1.21971 D50 -1.53128 0.00146 0.00000 -0.00523 -0.00518 -1.53646 D51 1.19845 -0.00070 0.00000 -0.02305 -0.02311 1.17534 D52 2.97584 -0.00111 0.00000 -0.01646 -0.01632 2.95952 D53 2.74970 0.00157 0.00000 -0.00073 -0.00075 2.74895 D54 -0.80375 -0.00059 0.00000 -0.01855 -0.01868 -0.82243 D55 0.97363 -0.00100 0.00000 -0.01197 -0.01188 0.96175 D56 0.44399 -0.00046 0.00000 -0.02551 -0.02574 0.41825 D57 -1.74727 -0.00017 0.00000 -0.02732 -0.02736 -1.77463 D58 2.51193 -0.00020 0.00000 -0.02310 -0.02321 2.48872 D59 -0.99961 0.00104 0.00000 0.01172 0.01158 -0.98803 D60 1.29060 -0.00100 0.00000 -0.02573 -0.02577 1.26483 D61 -3.01391 0.00118 0.00000 0.00072 0.00080 -3.01311 D62 1.12064 0.00101 0.00000 0.01165 0.01141 1.13206 D63 -2.87233 -0.00103 0.00000 -0.02580 -0.02594 -2.89827 D64 -0.89366 0.00115 0.00000 0.00065 0.00064 -0.89302 D65 -3.12659 0.00097 0.00000 0.01416 0.01382 -3.11277 D66 -0.83637 -0.00107 0.00000 -0.02329 -0.02353 -0.85991 D67 1.14229 0.00111 0.00000 0.00315 0.00305 1.14534 D68 -0.48452 0.00060 0.00000 0.03154 0.03153 -0.45299 D69 1.23160 0.00048 0.00000 0.02843 0.02843 1.26003 D70 0.48468 -0.00060 0.00000 -0.03159 -0.03158 0.45310 D71 -1.23122 -0.00048 0.00000 -0.02853 -0.02853 -1.25976 D72 2.59065 0.00012 0.00000 0.00453 0.00456 2.59521 D73 -2.59082 -0.00012 0.00000 -0.00447 -0.00450 -2.59532 D74 -1.57201 -0.00082 0.00000 -0.00363 -0.00361 -1.57561 D75 -0.47029 -0.00106 0.00000 -0.01263 -0.01267 -0.48296 D76 0.47014 0.00106 0.00000 0.01268 0.01272 0.48285 D77 1.57186 0.00082 0.00000 0.00368 0.00366 1.57551 D78 1.98510 -0.00028 0.00000 -0.02236 -0.02238 1.96271 D79 -2.14133 -0.00278 0.00000 -0.06250 -0.06256 -2.20389 D80 -0.07775 -0.00102 0.00000 -0.04304 -0.04321 -0.12096 D81 -1.98515 0.00028 0.00000 0.02240 0.02242 -1.96273 D82 2.14129 0.00278 0.00000 0.06252 0.06259 2.20388 D83 0.07770 0.00102 0.00000 0.04307 0.04324 0.12094 D84 -0.00010 0.00000 0.00000 0.00003 0.00003 -0.00007 D85 1.78510 0.00053 0.00000 -0.01277 -0.01273 1.77237 D86 -1.95139 -0.00209 0.00000 -0.03279 -0.03261 -1.98400 D87 -1.78487 -0.00053 0.00000 0.01254 0.01251 -1.77236 D88 0.00033 0.00000 0.00000 -0.00026 -0.00026 0.00008 D89 2.54703 -0.00262 0.00000 -0.02028 -0.02014 2.52689 D90 1.95121 0.00209 0.00000 0.03287 0.03269 1.98390 D91 -2.54678 0.00262 0.00000 0.02007 0.01993 -2.52685 D92 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D93 1.94278 -0.00021 0.00000 -0.01922 -0.01915 1.92363 D94 -0.04867 -0.00057 0.00000 -0.02688 -0.02690 -0.07557 D95 -2.70257 0.00289 0.00000 0.01005 0.01056 -2.69200 D96 -1.94270 0.00021 0.00000 0.01919 0.01911 -1.92359 D97 0.04880 0.00057 0.00000 0.02680 0.02682 0.07562 D98 2.70234 -0.00289 0.00000 -0.00987 -0.01039 2.69195 Item Value Threshold Converged? Maximum Force 0.005760 0.000450 NO RMS Force 0.001409 0.000300 NO Maximum Displacement 0.118013 0.001800 NO RMS Displacement 0.027493 0.001200 NO Predicted change in Energy=-1.624604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406545 0.375989 0.043963 2 6 0 -0.406720 1.783044 0.044331 3 6 0 -1.348395 2.443185 0.818038 4 6 0 -1.797081 1.857910 2.141003 5 6 0 -1.796923 0.299654 2.140589 6 6 0 -1.348029 -0.284809 0.817339 7 1 0 0.159020 -0.164479 -0.712567 8 1 0 0.158706 2.324051 -0.711919 9 1 0 -1.457046 3.522206 0.718692 10 1 0 -1.107487 2.220382 2.915955 11 1 0 -1.107323 -0.063091 2.915408 12 1 0 -1.456414 -1.363801 0.717402 13 1 0 -2.779991 -0.103385 2.408090 14 1 0 -2.780210 2.260601 2.408809 15 6 0 -4.933475 1.078926 1.044748 16 6 0 -3.249616 0.385467 -0.300293 17 6 0 -3.249693 1.773215 -0.299963 18 1 0 -4.781503 1.078693 2.131958 19 1 0 -2.973227 -0.271780 -1.107441 20 1 0 -2.973431 2.430848 -1.106842 21 1 0 -6.007135 1.078902 0.812182 22 8 0 -4.316117 2.227611 0.471429 23 8 0 -4.315959 -0.069422 0.470911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407055 0.000000 3 C 2.399911 1.386060 0.000000 4 C 2.920147 2.516892 1.514630 0.000000 5 C 2.516907 2.920173 2.558328 1.558256 0.000000 6 C 1.386058 2.399921 2.727995 2.558316 1.514626 7 H 1.088259 2.164672 3.378604 4.007400 3.490220 8 H 2.164673 1.088259 2.150886 3.490208 4.007426 9 H 3.384892 2.140708 1.089017 2.215507 3.538664 10 H 3.484458 2.988071 2.123425 1.098853 2.183051 11 H 2.988157 3.484558 3.276965 2.183052 1.098853 12 H 2.140705 3.384896 3.809848 3.538661 2.215511 13 H 3.384102 3.844268 3.326072 2.210006 1.095637 14 H 3.844287 3.384121 2.148019 1.095637 2.210002 15 C 4.689221 4.689151 3.842578 3.412559 3.412637 16 C 2.863853 3.186541 3.016539 3.199668 2.841757 17 C 3.186537 2.863762 2.305151 2.841755 3.199721 18 H 4.898345 4.898268 3.921028 3.084483 3.084590 19 H 2.886727 3.483653 3.703861 4.058483 3.501418 20 H 3.483634 2.886669 2.519138 3.501508 4.058567 21 H 5.696566 5.696496 4.854396 4.482987 4.483055 22 O 4.346952 3.957707 2.995661 3.044618 3.584614 23 O 3.957802 4.346924 3.903860 3.584489 3.044599 6 7 8 9 10 6 C 0.000000 7 H 2.150881 0.000000 8 H 3.378613 2.488530 0.000000 9 H 3.809853 4.272215 2.468375 0.000000 10 H 3.276894 4.523028 3.843886 2.577770 0.000000 11 H 2.123439 3.843971 4.523138 4.219268 2.283474 12 H 1.089017 2.468363 4.272215 4.886007 4.219213 13 H 2.148004 4.287193 4.925732 4.212975 2.907764 14 H 3.326113 4.925756 4.287212 2.489760 1.748376 15 C 3.842774 5.528809 5.528700 4.261630 4.409368 16 C 2.305299 3.477242 3.942613 3.753767 4.277836 17 C 3.016646 3.942617 3.477112 2.703741 3.889876 18 H 3.921238 5.834859 5.834742 4.361203 3.926385 19 H 2.519170 3.158862 4.087025 4.475254 5.087197 20 H 3.703944 4.086983 3.158742 2.612100 4.439476 21 H 4.854586 6.472428 6.472315 5.165441 5.453017 22 O 3.904031 5.210643 4.629649 3.148238 4.033742 23 O 2.995833 4.629805 5.210606 4.597235 4.638506 11 12 13 14 15 11 H 0.000000 12 H 2.577778 0.000000 13 H 1.748375 2.489765 0.000000 14 H 2.907704 4.213025 2.363986 0.000000 15 C 4.409424 4.261927 2.809636 2.809550 0.000000 16 C 3.889905 2.703926 2.791928 3.328018 2.263935 17 C 4.277895 3.753899 3.328033 2.792026 2.263937 18 H 3.926458 4.361533 2.340857 2.340668 1.097780 19 H 4.439422 2.612142 3.524862 4.337536 3.209190 20 H 5.087297 4.475329 4.337569 3.525071 3.209176 21 H 5.453061 5.165737 3.789351 3.789284 1.098559 22 O 4.638612 4.597462 3.397630 2.472558 1.424537 23 O 4.033727 3.148519 2.472451 3.397496 1.424541 16 17 18 19 20 16 C 0.000000 17 C 1.387748 0.000000 18 H 2.956871 2.956864 0.000000 19 H 1.076965 2.215955 3.948082 0.000000 20 H 2.215938 1.076966 3.948073 2.702628 0.000000 21 H 3.053255 3.053264 1.801106 3.835869 3.835853 22 O 2.264172 1.392402 2.072186 3.247021 2.082079 23 O 1.392396 2.264173 2.072192 2.082084 3.247004 21 22 23 21 H 0.000000 22 O 2.072483 0.000000 23 O 2.072484 2.297033 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 2.103648 -0.703330 -0.716552 2 6 0 2.103540 0.703725 -0.716349 3 6 0 1.183414 1.364000 0.082756 4 6 0 0.771074 0.778902 1.417574 5 6 0 0.771158 -0.779354 1.417343 6 6 0 1.183652 -1.363995 0.082376 7 1 0 2.648278 -1.243913 -1.488210 8 1 0 2.648081 1.244617 -1.487853 9 1 0 1.072129 2.443013 -0.013709 10 1 0 1.481630 1.141436 2.173323 11 1 0 1.481687 -1.142038 2.173046 12 1 0 1.072530 -2.442994 -0.014428 13 1 0 -0.204238 -1.182319 1.711693 14 1 0 -0.204343 1.181667 1.712133 15 6 0 -2.394174 -0.000078 0.407646 16 6 0 -0.747778 -0.693769 -0.982885 17 6 0 -0.747791 0.693978 -0.982720 18 1 0 -2.212510 -0.000187 1.490290 19 1 0 -0.493605 -1.351125 -1.797214 20 1 0 -0.493685 1.351503 -1.796935 21 1 0 -3.473796 -0.000082 0.204546 22 8 0 -1.792690 1.148513 -0.182490 23 8 0 -1.792637 -1.148520 -0.182736 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9097644 1.0247947 0.9593807 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 652.1169300143 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= 1.01D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_02_3101.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000046 -0.005302 0.000012 Ang= 0.61 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488546648 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001318502 0.000251164 -0.000001844 2 6 0.001320527 -0.000251961 -0.000003101 3 6 -0.000991722 0.000060339 -0.000512805 4 6 0.000470859 -0.000036777 0.000449042 5 6 0.000471193 0.000036009 0.000447895 6 6 -0.000990594 -0.000057949 -0.000512784 7 1 0.000001885 0.000008913 -0.000053305 8 1 0.000001907 -0.000008951 -0.000053343 9 1 0.000297811 0.000082025 0.000329392 10 1 -0.000005345 -0.000012485 0.000042057 11 1 -0.000004847 0.000012433 0.000041852 12 1 0.000297116 -0.000081984 0.000329370 13 1 0.000232294 -0.000222631 -0.000410164 14 1 0.000232925 0.000223875 -0.000411079 15 6 -0.000131927 0.000000124 -0.000640874 16 6 0.000534580 -0.001380368 0.001106912 17 6 0.000534615 0.001378645 0.001109535 18 1 -0.000255035 -0.000000985 0.000345924 19 1 -0.000290896 0.000357501 -0.000552710 20 1 -0.000289370 -0.000356655 -0.000552542 21 1 -0.000049618 -0.000000102 0.000215546 22 8 -0.001352898 -0.000041421 -0.000356688 23 8 -0.001351963 0.000041239 -0.000356286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001380368 RMS 0.000543246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013229 RMS 0.000248929 Search for a saddle point. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04111 0.00052 0.00058 0.00208 0.00369 Eigenvalues --- 0.00736 0.01368 0.01421 0.01492 0.01528 Eigenvalues --- 0.01783 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02902 0.03107 0.03311 0.03319 0.03726 Eigenvalues --- 0.04128 0.04286 0.04727 0.05037 0.05276 Eigenvalues --- 0.05293 0.05448 0.05471 0.06222 0.06463 Eigenvalues --- 0.08231 0.08347 0.08869 0.09356 0.11190 Eigenvalues --- 0.11771 0.12154 0.12716 0.15483 0.16226 Eigenvalues --- 0.16912 0.18888 0.23044 0.23907 0.25521 Eigenvalues --- 0.26043 0.27576 0.28250 0.29812 0.30384 Eigenvalues --- 0.30982 0.32069 0.33289 0.33977 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40706 0.40978 0.43201 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.55813 0.55806 0.18000 -0.17994 -0.14544 D98 R23 D87 D85 D5 1 0.14541 -0.13254 0.11202 -0.11198 0.10534 RFO step: Lambda0=3.127664275D-06 Lambda=-2.23982728D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00856929 RMS(Int)= 0.00007646 Iteration 2 RMS(Cart)= 0.00006843 RMS(Int)= 0.00004340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65895 -0.00009 0.00000 0.00189 0.00188 2.66083 R2 2.61927 0.00101 0.00000 0.00047 0.00047 2.61974 R3 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R4 2.61927 0.00101 0.00000 0.00045 0.00045 2.61973 R5 2.05651 0.00003 0.00000 0.00010 0.00010 2.05661 R6 2.86224 0.00009 0.00000 0.00073 0.00070 2.86294 R7 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R8 4.35610 0.00064 0.00000 0.02362 0.02365 4.37975 R9 2.94468 -0.00003 0.00000 0.00035 0.00032 2.94500 R10 2.07653 0.00002 0.00000 0.00013 0.00013 2.07666 R11 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R12 2.86223 0.00009 0.00000 0.00075 0.00072 2.86294 R13 2.07653 0.00002 0.00000 0.00012 0.00012 2.07665 R14 2.07045 0.00016 0.00000 -0.00019 -0.00024 2.07021 R15 2.05794 0.00002 0.00000 0.00010 0.00010 2.05805 R16 4.35638 0.00064 0.00000 0.02323 0.02325 4.37964 R17 4.42358 0.00052 0.00000 -0.00017 -0.00019 4.42339 R18 4.42322 0.00052 0.00000 0.00011 0.00009 4.42331 R19 2.07450 0.00027 0.00000 0.00176 0.00179 2.07629 R20 2.07598 0.00000 0.00000 -0.00088 -0.00088 2.07510 R21 2.69198 -0.00013 0.00000 0.00080 0.00077 2.69275 R22 2.69199 -0.00013 0.00000 0.00079 0.00075 2.69275 R23 2.62246 0.00089 0.00000 0.00196 0.00205 2.62451 R24 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R25 2.63125 0.00053 0.00000 0.00105 0.00112 2.63236 R26 2.03517 0.00012 0.00000 0.00058 0.00058 2.03575 R27 2.63126 0.00053 0.00000 0.00102 0.00108 2.63234 A1 2.06748 -0.00010 0.00000 0.00025 0.00025 2.06773 A2 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A3 2.09916 0.00008 0.00000 0.00010 0.00010 2.09926 A4 2.06747 -0.00010 0.00000 0.00028 0.00028 2.06774 A5 2.09080 0.00001 0.00000 -0.00064 -0.00064 2.09016 A6 2.09917 0.00008 0.00000 0.00009 0.00009 2.09926 A7 2.09994 -0.00011 0.00000 -0.00059 -0.00059 2.09935 A8 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A9 1.72259 0.00058 0.00000 0.00434 0.00436 1.72695 A10 2.01861 0.00000 0.00000 -0.00182 -0.00181 2.01680 A11 1.63783 -0.00025 0.00000 -0.00368 -0.00369 1.63414 A12 1.73294 0.00002 0.00000 0.00633 0.00633 1.73927 A13 1.96725 0.00007 0.00000 0.00049 0.00050 1.96775 A14 1.87824 -0.00003 0.00000 0.00161 0.00162 1.87986 A15 1.91483 0.00000 0.00000 -0.00494 -0.00497 1.90986 A16 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A17 1.94733 -0.00006 0.00000 0.00253 0.00253 1.94986 A18 1.84367 0.00003 0.00000 0.00027 0.00029 1.84395 A19 1.96724 0.00007 0.00000 0.00050 0.00051 1.96775 A20 1.90709 0.00000 0.00000 0.00005 0.00003 1.90712 A21 1.94733 -0.00006 0.00000 0.00252 0.00252 1.94986 A22 1.87826 -0.00003 0.00000 0.00158 0.00159 1.87986 A23 1.91482 0.00000 0.00000 -0.00492 -0.00495 1.90987 A24 1.84367 0.00003 0.00000 0.00028 0.00029 1.84396 A25 2.09996 -0.00011 0.00000 -0.00063 -0.00063 2.09933 A26 2.08146 -0.00005 0.00000 -0.00067 -0.00070 2.08076 A27 1.72255 0.00058 0.00000 0.00441 0.00443 1.72698 A28 2.01862 0.00000 0.00000 -0.00184 -0.00183 2.01679 A29 1.63773 -0.00025 0.00000 -0.00357 -0.00358 1.63415 A30 1.73300 0.00002 0.00000 0.00631 0.00630 1.73930 A31 2.15631 0.00021 0.00000 -0.00152 -0.00155 2.15476 A32 2.15641 0.00021 0.00000 -0.00159 -0.00162 2.15479 A33 1.92299 0.00018 0.00000 -0.00303 -0.00309 1.91990 A34 1.91640 -0.00023 0.00000 0.00259 0.00270 1.91910 A35 1.91640 -0.00023 0.00000 0.00259 0.00271 1.91911 A36 1.91598 -0.00005 0.00000 -0.00022 -0.00019 1.91579 A37 1.91597 -0.00005 0.00000 -0.00021 -0.00018 1.91580 A38 1.87553 0.00038 0.00000 -0.00166 -0.00189 1.87364 A39 1.86574 -0.00010 0.00000 -0.00141 -0.00142 1.86432 A40 1.54501 0.00016 0.00000 0.00005 0.00002 1.54502 A41 1.84233 0.00054 0.00000 0.01948 0.01951 1.86184 A42 2.22745 -0.00024 0.00000 -0.00798 -0.00798 2.21947 A43 1.90342 -0.00017 0.00000 -0.00082 -0.00093 1.90249 A44 1.99574 0.00010 0.00000 -0.00080 -0.00087 1.99487 A45 1.86576 -0.00010 0.00000 -0.00147 -0.00148 1.86428 A46 1.54511 0.00016 0.00000 -0.00010 -0.00014 1.54497 A47 1.84229 0.00054 0.00000 0.01949 0.01952 1.86181 A48 2.22742 -0.00024 0.00000 -0.00792 -0.00792 2.21950 A49 1.90341 -0.00017 0.00000 -0.00079 -0.00090 1.90251 A50 1.99573 0.00010 0.00000 -0.00077 -0.00083 1.99490 A51 1.05867 -0.00018 0.00000 0.00261 0.00260 1.06127 A52 1.80832 0.00013 0.00000 0.01431 0.01427 1.82259 A53 1.80842 0.00013 0.00000 0.01423 0.01418 1.82261 A54 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 A55 1.86683 -0.00004 0.00000 -0.00115 -0.00137 1.86546 D1 -0.00002 0.00000 0.00000 0.00005 0.00005 0.00003 D2 -2.90052 0.00009 0.00000 0.00131 0.00131 -2.89921 D3 2.90050 -0.00009 0.00000 -0.00126 -0.00126 2.89924 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.59923 -0.00025 0.00000 0.00040 0.00041 -0.59882 D6 2.98743 0.00015 0.00000 0.00879 0.00879 2.99622 D7 1.14019 -0.00022 0.00000 -0.00126 -0.00127 1.13892 D8 2.78463 -0.00015 0.00000 0.00182 0.00183 2.78645 D9 0.08810 0.00025 0.00000 0.01021 0.01021 0.09830 D10 -1.75915 -0.00012 0.00000 0.00016 0.00016 -1.75899 D11 0.59929 0.00025 0.00000 -0.00052 -0.00052 0.59877 D12 -2.98745 -0.00015 0.00000 -0.00874 -0.00873 -2.99619 D13 -1.14025 0.00022 0.00000 0.00130 0.00131 -1.13894 D14 -2.78459 0.00015 0.00000 -0.00188 -0.00189 -2.78648 D15 -0.08815 -0.00025 0.00000 -0.01010 -0.01010 -0.09825 D16 1.75905 0.00012 0.00000 -0.00006 -0.00006 1.75899 D17 -0.56762 -0.00029 0.00000 0.00047 0.00047 -0.56715 D18 1.53634 -0.00027 0.00000 0.00191 0.00191 1.53825 D19 -2.74908 -0.00025 0.00000 0.00057 0.00058 -2.74850 D20 3.00385 0.00011 0.00000 0.00814 0.00814 3.01198 D21 -1.17539 0.00013 0.00000 0.00958 0.00958 -1.16581 D22 0.82238 0.00014 0.00000 0.00824 0.00825 0.83063 D23 1.21968 0.00022 0.00000 0.00320 0.00321 1.22290 D24 -2.95955 0.00023 0.00000 0.00465 0.00466 -2.95489 D25 -0.96178 0.00025 0.00000 0.00330 0.00332 -0.95846 D26 0.98817 -0.00011 0.00000 -0.00183 -0.00183 0.98634 D27 -1.26469 0.00010 0.00000 0.00697 0.00697 -1.25772 D28 3.01324 -0.00010 0.00000 0.00583 0.00581 3.01905 D29 -1.13191 -0.00004 0.00000 -0.00117 -0.00116 -1.13307 D30 2.89841 0.00017 0.00000 0.00763 0.00764 2.90605 D31 0.89315 -0.00003 0.00000 0.00649 0.00649 0.89964 D32 3.11291 0.00001 0.00000 0.00050 0.00052 3.11342 D33 0.86004 0.00022 0.00000 0.00929 0.00932 0.86936 D34 -1.14522 0.00002 0.00000 0.00816 0.00816 -1.13705 D35 0.00007 0.00000 0.00000 -0.00009 -0.00009 -0.00002 D36 2.08743 0.00000 0.00000 0.00226 0.00227 2.08970 D37 -2.16355 0.00000 0.00000 0.00411 0.00413 -2.15941 D38 -2.08727 0.00000 0.00000 -0.00246 -0.00247 -2.08975 D39 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00003 D40 2.03230 0.00000 0.00000 0.00174 0.00175 2.03405 D41 2.16370 0.00000 0.00000 -0.00430 -0.00433 2.15937 D42 -2.03212 0.00000 0.00000 -0.00196 -0.00197 -2.03410 D43 0.00009 0.00000 0.00000 -0.00011 -0.00011 -0.00002 D44 1.77444 0.00016 0.00000 0.00501 0.00497 1.77941 D45 -0.41847 0.00011 0.00000 0.00621 0.00619 -0.41228 D46 -2.48893 0.00013 0.00000 0.00464 0.00462 -2.48431 D47 0.56750 0.00029 0.00000 -0.00031 -0.00031 0.56719 D48 -3.00388 -0.00011 0.00000 -0.00813 -0.00813 -3.01201 D49 -1.21971 -0.00022 0.00000 -0.00318 -0.00319 -1.22289 D50 -1.53646 0.00027 0.00000 -0.00174 -0.00174 -1.53820 D51 1.17534 -0.00012 0.00000 -0.00957 -0.00957 1.16578 D52 2.95952 -0.00023 0.00000 -0.00461 -0.00462 2.95490 D53 2.74895 0.00025 0.00000 -0.00040 -0.00040 2.74855 D54 -0.82243 -0.00014 0.00000 -0.00823 -0.00823 -0.83066 D55 0.96175 -0.00025 0.00000 -0.00327 -0.00329 0.95846 D56 0.41825 -0.00011 0.00000 -0.00598 -0.00596 0.41230 D57 -1.77463 -0.00015 0.00000 -0.00480 -0.00476 -1.77940 D58 2.48872 -0.00013 0.00000 -0.00441 -0.00439 2.48433 D59 -0.98803 0.00011 0.00000 0.00172 0.00172 -0.98631 D60 1.26483 -0.00010 0.00000 -0.00707 -0.00708 1.25775 D61 -3.01311 0.00010 0.00000 -0.00593 -0.00592 -3.01902 D62 1.13206 0.00004 0.00000 0.00105 0.00104 1.13310 D63 -2.89827 -0.00017 0.00000 -0.00774 -0.00776 -2.90603 D64 -0.89302 0.00003 0.00000 -0.00660 -0.00660 -0.89962 D65 -3.11277 -0.00001 0.00000 -0.00061 -0.00063 -3.11340 D66 -0.85991 -0.00022 0.00000 -0.00941 -0.00943 -0.86934 D67 1.14534 -0.00002 0.00000 -0.00827 -0.00827 1.13707 D68 -0.45299 0.00014 0.00000 0.00674 0.00671 -0.44628 D69 1.26003 0.00019 0.00000 0.01602 0.01603 1.27606 D70 0.45310 -0.00014 0.00000 -0.00685 -0.00682 0.44628 D71 -1.25976 -0.00019 0.00000 -0.01627 -0.01629 -1.27604 D72 2.59521 0.00007 0.00000 -0.00341 -0.00347 2.59174 D73 -2.59532 -0.00007 0.00000 0.00351 0.00357 -2.59174 D74 -1.57561 -0.00002 0.00000 -0.00396 -0.00395 -1.57957 D75 -0.48296 -0.00017 0.00000 0.00296 0.00309 -0.47986 D76 0.48285 0.00017 0.00000 -0.00287 -0.00301 0.47984 D77 1.57551 0.00002 0.00000 0.00404 0.00404 1.57955 D78 1.96271 -0.00043 0.00000 -0.03478 -0.03474 1.92797 D79 -2.20389 -0.00038 0.00000 -0.03703 -0.03697 -2.24087 D80 -0.12096 -0.00025 0.00000 -0.03838 -0.03841 -0.15937 D81 -1.96273 0.00043 0.00000 0.03482 0.03478 -1.92795 D82 2.20388 0.00038 0.00000 0.03706 0.03700 2.24088 D83 0.12094 0.00025 0.00000 0.03842 0.03844 0.15939 D84 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D85 1.77237 0.00001 0.00000 -0.00504 -0.00505 1.76732 D86 -1.98400 -0.00049 0.00000 -0.02148 -0.02149 -2.00549 D87 -1.77236 -0.00001 0.00000 0.00491 0.00492 -1.76744 D88 0.00008 0.00000 0.00000 -0.00018 -0.00018 -0.00011 D89 2.52689 -0.00050 0.00000 -0.01662 -0.01662 2.51027 D90 1.98390 0.00049 0.00000 0.02159 0.02160 2.00550 D91 -2.52685 0.00050 0.00000 0.01650 0.01650 -2.51035 D92 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D93 1.92363 -0.00006 0.00000 -0.01618 -0.01612 1.90751 D94 -0.07557 -0.00013 0.00000 -0.02404 -0.02405 -0.09962 D95 -2.69200 0.00041 0.00000 -0.00699 -0.00696 -2.69896 D96 -1.92359 0.00006 0.00000 0.01614 0.01608 -1.90750 D97 0.07562 0.00013 0.00000 0.02395 0.02395 0.09957 D98 2.69195 -0.00041 0.00000 0.00711 0.00708 2.69903 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.043366 0.001800 NO RMS Displacement 0.008556 0.001200 NO Predicted change in Energy=-1.122911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399109 0.375475 0.046354 2 6 0 -0.399236 1.783527 0.046727 3 6 0 -1.341669 2.444147 0.819531 4 6 0 -1.791860 1.858035 2.142039 5 6 0 -1.791723 0.299610 2.141622 6 6 0 -1.341454 -0.285716 0.818788 7 1 0 0.166461 -0.164434 -0.710649 8 1 0 0.166234 2.323939 -0.709991 9 1 0 -1.443748 3.524324 0.725338 10 1 0 -1.104947 2.220552 2.919441 11 1 0 -1.104726 -0.063204 2.918812 12 1 0 -1.443321 -1.365866 0.724040 13 1 0 -2.775087 -0.105938 2.403661 14 1 0 -2.775303 2.263271 2.404274 15 6 0 -4.945183 1.078855 1.041742 16 6 0 -3.258082 0.384917 -0.298385 17 6 0 -3.258218 1.773749 -0.298045 18 1 0 -4.774986 1.078598 2.127204 19 1 0 -2.978869 -0.265668 -1.110355 20 1 0 -2.979055 2.424811 -1.109647 21 1 0 -6.022769 1.078824 0.830507 22 8 0 -4.339066 2.227099 0.454697 23 8 0 -4.338878 -0.068989 0.454117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408052 0.000000 3 C 2.401172 1.386299 0.000000 4 C 2.920555 2.516999 1.515001 0.000000 5 C 2.516998 2.920550 2.559201 1.558425 0.000000 6 C 1.386305 2.401170 2.729863 2.559205 1.515005 7 H 1.088313 2.165221 3.379438 4.007897 3.490741 8 H 2.165221 1.088313 2.151200 3.490742 4.007893 9 H 3.386376 2.140536 1.089071 2.214666 3.539171 10 H 3.486711 2.990235 2.125007 1.098919 2.183273 11 H 2.990209 3.486689 3.278708 2.183274 1.098918 12 H 2.140538 3.386375 3.812564 3.539172 2.214663 13 H 3.381409 3.843160 3.326723 2.211871 1.095509 14 H 3.843157 3.381401 2.144628 1.095510 2.211873 15 C 4.706626 4.706617 3.859885 3.429463 3.429471 16 C 2.879698 3.201283 3.027012 3.205550 2.848003 17 C 3.201295 2.879712 2.317665 2.848039 3.205569 18 H 4.896184 4.896171 3.919489 3.083306 3.083324 19 H 2.899000 3.491782 3.707827 4.061672 3.507736 20 H 3.491738 2.898950 2.530442 3.507725 4.061649 21 H 5.721463 5.721454 4.876158 4.497541 4.497549 22 O 4.372472 3.985656 3.027309 3.077595 3.612463 23 O 3.985674 4.372478 3.928440 3.612452 3.077587 6 7 8 9 10 6 C 0.000000 7 H 2.151208 0.000000 8 H 3.379436 2.488373 0.000000 9 H 3.812559 4.273379 2.468428 0.000000 10 H 3.278729 4.525726 3.846995 2.574626 0.000000 11 H 2.125007 3.846967 4.525705 4.218604 2.283756 12 H 1.089071 2.468434 4.273379 4.890190 4.218611 13 H 2.144631 4.284280 4.924480 4.215215 2.909975 14 H 3.326714 4.924477 4.284270 2.486386 1.748517 15 C 3.859873 5.544866 5.544852 4.282579 4.424550 16 C 2.317604 3.492742 3.956661 3.767718 4.284852 17 C 3.026995 3.956668 3.492747 2.721053 3.897234 18 H 3.919495 5.832361 5.832341 4.363937 3.924396 19 H 2.530439 3.172241 4.093657 4.482233 5.092361 20 H 3.707770 4.093612 3.172183 2.633110 4.448321 21 H 4.876147 6.498262 6.498246 5.192203 5.463714 22 O 3.928419 5.232326 4.654418 3.184165 4.066268 23 O 3.027294 4.654446 5.232331 4.622472 4.666706 11 12 13 14 15 11 H 0.000000 12 H 2.574607 0.000000 13 H 1.748517 2.486392 0.000000 14 H 2.909993 4.215210 2.369210 0.000000 15 C 4.424567 4.282596 2.822742 2.822714 0.000000 16 C 3.897192 2.721020 2.788418 3.326508 2.263581 17 C 4.284868 3.767717 3.326538 2.788435 2.263572 18 H 3.924431 4.363974 2.340758 2.340716 1.098725 19 H 4.448324 2.633125 3.523542 4.334696 3.210242 20 H 5.092328 4.482200 4.334700 3.523528 3.210254 21 H 5.463734 5.192223 3.798145 3.798117 1.098095 22 O 4.666723 4.622475 3.418706 2.499502 1.424944 23 O 4.066263 3.184180 2.499506 3.418673 1.424940 16 17 18 19 20 16 C 0.000000 17 C 1.388832 0.000000 18 H 2.943751 2.943748 0.000000 19 H 1.077273 2.212941 3.938893 0.000000 20 H 2.212955 1.077270 3.938891 2.690479 0.000000 21 H 3.065843 3.065826 1.799552 3.852263 3.852282 22 O 2.264794 1.392975 2.075177 3.242439 2.082281 23 O 1.392986 2.264787 2.075179 2.082278 3.242456 21 22 23 21 H 0.000000 22 O 2.072348 0.000000 23 O 2.072349 2.296089 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 2.110580 -0.704023 -0.723640 2 6 0 2.110574 0.704029 -0.723637 3 6 0 1.194050 1.364934 0.079491 4 6 0 0.787440 0.779209 1.416212 5 6 0 0.787444 -0.779216 1.416205 6 6 0 1.194030 -1.364930 0.079468 7 1 0 2.650972 -1.244179 -1.498644 8 1 0 2.650958 1.244194 -1.498642 9 1 0 1.089020 2.445095 -0.011590 10 1 0 1.499514 1.141872 2.170565 11 1 0 1.499537 -1.141884 2.170537 12 1 0 1.089027 -2.445095 -0.011600 13 1 0 -0.186827 -1.184611 1.710469 14 1 0 -0.186839 1.184599 1.710458 15 6 0 -2.400340 0.000009 0.420155 16 6 0 -0.758162 -0.694426 -0.974409 17 6 0 -0.758180 0.694406 -0.974435 18 1 0 -2.194626 0.000024 1.499451 19 1 0 -0.505785 -1.345249 -1.794928 20 1 0 -0.505741 1.345230 -1.794931 21 1 0 -3.484275 0.000014 0.244383 22 8 0 -1.813718 1.148047 -0.186762 23 8 0 -1.813727 -1.148042 -0.186737 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9093588 1.0139445 0.9497338 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.6372380258 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_02_3101.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000072 -0.002109 0.000017 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=164757679. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -500.488665599 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042218 -0.000064768 0.000006998 2 6 -0.000038495 0.000063765 0.000006848 3 6 0.000351080 -0.000044765 -0.000026738 4 6 -0.000000842 -0.000014325 0.000015738 5 6 -0.000000448 0.000014111 0.000014825 6 6 0.000354239 0.000046695 -0.000025331 7 1 0.000015767 -0.000007365 0.000024562 8 1 0.000015917 0.000007178 0.000024704 9 1 -0.000034004 -0.000005980 0.000011953 10 1 0.000023542 -0.000003170 -0.000048435 11 1 0.000023750 0.000003360 -0.000048268 12 1 -0.000035159 0.000006157 0.000011015 13 1 -0.000010044 0.000089206 0.000076892 14 1 -0.000009286 -0.000089465 0.000076672 15 6 -0.000090339 0.000000018 -0.000598504 16 6 -0.000285529 0.000243807 0.000051144 17 6 -0.000279485 -0.000244197 0.000054593 18 1 0.000194717 -0.000000050 -0.000110833 19 1 0.000052063 -0.000006538 0.000046663 20 1 0.000050448 0.000006500 0.000045485 21 1 0.000070195 -0.000000270 -0.000028694 22 8 -0.000163951 -0.000156965 0.000208969 23 8 -0.000161918 0.000157060 0.000209741 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598504 RMS 0.000132499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321494 RMS 0.000061744 Search for a saddle point. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04201 0.00052 0.00118 0.00208 0.00369 Eigenvalues --- 0.00705 0.01368 0.01400 0.01492 0.01500 Eigenvalues --- 0.01823 0.01977 0.02289 0.02364 0.02508 Eigenvalues --- 0.02904 0.03107 0.03306 0.03318 0.03726 Eigenvalues --- 0.04102 0.04285 0.04725 0.05029 0.05274 Eigenvalues --- 0.05284 0.05447 0.05485 0.06209 0.06462 Eigenvalues --- 0.08226 0.08325 0.08866 0.09323 0.11185 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16218 Eigenvalues --- 0.16905 0.18875 0.22983 0.23904 0.25514 Eigenvalues --- 0.26025 0.27570 0.28223 0.29809 0.30384 Eigenvalues --- 0.30981 0.32065 0.33283 0.33971 0.35163 Eigenvalues --- 0.35183 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40970 0.43202 Eigenvectors required to have negative eigenvalues: R8 R16 D89 D91 D95 1 0.56346 0.56327 0.17299 -0.17297 -0.14699 D98 R23 D87 D85 D11 1 0.14699 -0.13291 0.11388 -0.11387 -0.10521 RFO step: Lambda0=2.377621536D-06 Lambda=-7.92591588D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185850 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66083 0.00001 0.00000 -0.00050 -0.00050 2.66034 R2 2.61974 -0.00006 0.00000 0.00041 0.00041 2.62014 R3 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R4 2.61973 -0.00006 0.00000 0.00044 0.00044 2.62017 R5 2.05661 -0.00001 0.00000 -0.00002 -0.00002 2.05659 R6 2.86294 -0.00004 0.00000 0.00028 0.00028 2.86322 R7 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R8 4.37975 0.00024 0.00000 -0.00264 -0.00264 4.37711 R9 2.94500 -0.00014 0.00000 -0.00043 -0.00044 2.94456 R10 2.07666 -0.00002 0.00000 -0.00008 -0.00008 2.07658 R11 2.07021 0.00002 0.00000 0.00003 0.00002 2.07024 R12 2.86294 -0.00004 0.00000 0.00026 0.00026 2.86320 R13 2.07665 -0.00002 0.00000 -0.00007 -0.00007 2.07658 R14 2.07021 0.00002 0.00000 0.00003 0.00003 2.07024 R15 2.05805 0.00000 0.00000 0.00001 0.00001 2.05806 R16 4.37964 0.00024 0.00000 -0.00212 -0.00212 4.37751 R17 4.42339 0.00003 0.00000 0.01164 0.01164 4.43503 R18 4.42331 0.00003 0.00000 0.01172 0.01172 4.43504 R19 2.07629 0.00007 0.00000 -0.00014 -0.00014 2.07615 R20 2.07510 -0.00006 0.00000 -0.00017 -0.00017 2.07493 R21 2.69275 -0.00032 0.00000 -0.00113 -0.00113 2.69162 R22 2.69275 -0.00032 0.00000 -0.00111 -0.00111 2.69164 R23 2.62451 -0.00016 0.00000 0.00068 0.00068 2.62519 R24 2.03575 -0.00002 0.00000 0.00002 0.00002 2.03577 R25 2.63236 -0.00001 0.00000 -0.00020 -0.00020 2.63216 R26 2.03575 -0.00002 0.00000 0.00003 0.00003 2.03578 R27 2.63234 -0.00001 0.00000 -0.00014 -0.00014 2.63220 A1 2.06773 -0.00002 0.00000 -0.00020 -0.00020 2.06753 A2 2.09016 0.00002 0.00000 0.00029 0.00029 2.09045 A3 2.09926 0.00001 0.00000 0.00008 0.00008 2.09934 A4 2.06774 -0.00002 0.00000 -0.00024 -0.00024 2.06750 A5 2.09016 0.00002 0.00000 0.00030 0.00030 2.09046 A6 2.09926 0.00001 0.00000 0.00010 0.00010 2.09935 A7 2.09935 0.00002 0.00000 -0.00035 -0.00035 2.09900 A8 2.08076 -0.00001 0.00000 -0.00006 -0.00006 2.08071 A9 1.72695 0.00007 0.00000 0.00051 0.00051 1.72746 A10 2.01680 -0.00001 0.00000 -0.00042 -0.00042 2.01638 A11 1.63414 -0.00006 0.00000 0.00089 0.00089 1.63503 A12 1.73927 -0.00002 0.00000 0.00048 0.00048 1.73975 A13 1.96775 0.00000 0.00000 -0.00016 -0.00016 1.96759 A14 1.87986 -0.00001 0.00000 -0.00021 -0.00021 1.87965 A15 1.90986 0.00000 0.00000 0.00061 0.00061 1.91048 A16 1.90712 -0.00001 0.00000 0.00027 0.00027 1.90739 A17 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A18 1.84395 0.00003 0.00000 0.00037 0.00037 1.84433 A19 1.96775 0.00000 0.00000 -0.00017 -0.00017 1.96758 A20 1.90712 -0.00001 0.00000 0.00026 0.00026 1.90739 A21 1.94986 -0.00001 0.00000 -0.00082 -0.00082 1.94904 A22 1.87986 -0.00001 0.00000 -0.00020 -0.00020 1.87966 A23 1.90987 0.00000 0.00000 0.00061 0.00061 1.91048 A24 1.84396 0.00003 0.00000 0.00036 0.00036 1.84432 A25 2.09933 0.00002 0.00000 -0.00030 -0.00030 2.09904 A26 2.08076 -0.00001 0.00000 -0.00003 -0.00003 2.08072 A27 1.72698 0.00007 0.00000 0.00040 0.00040 1.72738 A28 2.01679 -0.00001 0.00000 -0.00039 -0.00039 2.01639 A29 1.63415 -0.00006 0.00000 0.00079 0.00079 1.63494 A30 1.73930 -0.00002 0.00000 0.00046 0.00046 1.73975 A31 2.15476 0.00002 0.00000 0.00109 0.00108 2.15584 A32 2.15479 0.00002 0.00000 0.00104 0.00103 2.15582 A33 1.91990 0.00011 0.00000 0.00078 0.00079 1.92068 A34 1.91910 -0.00013 0.00000 -0.00110 -0.00110 1.91800 A35 1.91911 -0.00013 0.00000 -0.00112 -0.00112 1.91798 A36 1.91579 -0.00001 0.00000 0.00038 0.00038 1.91617 A37 1.91580 -0.00001 0.00000 0.00037 0.00037 1.91616 A38 1.87364 0.00017 0.00000 0.00068 0.00067 1.87431 A39 1.86432 -0.00002 0.00000 -0.00011 -0.00011 1.86421 A40 1.54502 -0.00007 0.00000 -0.00041 -0.00041 1.54462 A41 1.86184 0.00011 0.00000 0.00297 0.00297 1.86481 A42 2.21947 0.00003 0.00000 -0.00097 -0.00097 2.21850 A43 1.90249 -0.00002 0.00000 -0.00023 -0.00023 1.90226 A44 1.99487 -0.00001 0.00000 -0.00012 -0.00012 1.99475 A45 1.86428 -0.00001 0.00000 0.00002 0.00002 1.86430 A46 1.54497 -0.00007 0.00000 -0.00023 -0.00023 1.54474 A47 1.86181 0.00011 0.00000 0.00302 0.00302 1.86483 A48 2.21950 0.00003 0.00000 -0.00106 -0.00106 2.21844 A49 1.90251 -0.00002 0.00000 -0.00029 -0.00029 1.90222 A50 1.99490 -0.00001 0.00000 -0.00018 -0.00019 1.99471 A51 1.06127 -0.00005 0.00000 -0.00403 -0.00402 1.05725 A52 1.82259 0.00011 0.00000 0.00107 0.00107 1.82366 A53 1.82261 0.00011 0.00000 0.00107 0.00107 1.82367 A54 1.86546 -0.00006 0.00000 0.00000 0.00000 1.86546 A55 1.86546 -0.00006 0.00000 -0.00001 -0.00001 1.86545 D1 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D2 -2.89921 -0.00001 0.00000 -0.00079 -0.00079 -2.90000 D3 2.89924 0.00001 0.00000 0.00071 0.00071 2.89995 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.59882 0.00001 0.00000 -0.00126 -0.00126 -0.60008 D6 2.99622 0.00000 0.00000 0.00063 0.00063 2.99684 D7 1.13892 -0.00002 0.00000 -0.00016 -0.00016 1.13877 D8 2.78645 0.00000 0.00000 -0.00209 -0.00209 2.78437 D9 0.09830 -0.00001 0.00000 -0.00020 -0.00020 0.09811 D10 -1.75899 -0.00003 0.00000 -0.00098 -0.00098 -1.75997 D11 0.59877 -0.00001 0.00000 0.00143 0.00143 0.60020 D12 -2.99619 0.00000 0.00000 -0.00072 -0.00072 -2.99691 D13 -1.13894 0.00002 0.00000 0.00015 0.00015 -1.13879 D14 -2.78648 0.00000 0.00000 0.00218 0.00218 -2.78430 D15 -0.09825 0.00001 0.00000 0.00002 0.00002 -0.09823 D16 1.75899 0.00003 0.00000 0.00090 0.00090 1.75989 D17 -0.56715 0.00000 0.00000 -0.00140 -0.00140 -0.56854 D18 1.53825 -0.00002 0.00000 -0.00131 -0.00131 1.53694 D19 -2.74850 0.00001 0.00000 -0.00067 -0.00067 -2.74917 D20 3.01198 -0.00001 0.00000 0.00059 0.00059 3.01258 D21 -1.16581 -0.00002 0.00000 0.00068 0.00068 -1.16512 D22 0.83063 0.00001 0.00000 0.00132 0.00132 0.83195 D23 1.22290 0.00005 0.00000 -0.00032 -0.00032 1.22258 D24 -2.95489 0.00003 0.00000 -0.00023 -0.00023 -2.95512 D25 -0.95846 0.00006 0.00000 0.00040 0.00041 -0.95805 D26 0.98634 0.00000 0.00000 0.00005 0.00005 0.98638 D27 -1.25772 0.00000 0.00000 0.00126 0.00126 -1.25647 D28 3.01905 0.00002 0.00000 0.00119 0.00119 3.02024 D29 -1.13307 -0.00002 0.00000 0.00012 0.00012 -1.13295 D30 2.90605 -0.00002 0.00000 0.00133 0.00133 2.90738 D31 0.89964 0.00000 0.00000 0.00126 0.00126 0.90090 D32 3.11342 0.00001 0.00000 0.00028 0.00028 3.11370 D33 0.86936 0.00001 0.00000 0.00149 0.00149 0.87085 D34 -1.13705 0.00003 0.00000 0.00142 0.00142 -1.13563 D35 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D36 2.08970 -0.00001 0.00000 -0.00007 -0.00007 2.08963 D37 -2.15941 0.00001 0.00000 0.00006 0.00006 -2.15935 D38 -2.08975 0.00001 0.00000 0.00030 0.00030 -2.08944 D39 -0.00003 0.00000 0.00000 0.00013 0.00013 0.00010 D40 2.03405 0.00002 0.00000 0.00025 0.00025 2.03430 D41 2.15937 -0.00001 0.00000 0.00016 0.00016 2.15953 D42 -2.03410 -0.00002 0.00000 -0.00001 -0.00001 -2.03411 D43 -0.00002 0.00000 0.00000 0.00011 0.00011 0.00009 D44 1.77941 -0.00005 0.00000 -0.00546 -0.00546 1.77396 D45 -0.41228 -0.00004 0.00000 -0.00511 -0.00511 -0.41739 D46 -2.48431 -0.00004 0.00000 -0.00522 -0.00522 -2.48953 D47 0.56719 0.00000 0.00000 0.00118 0.00118 0.56838 D48 -3.01201 0.00001 0.00000 -0.00055 -0.00055 -3.01257 D49 -1.22289 -0.00005 0.00000 0.00029 0.00029 -1.22260 D50 -1.53820 0.00002 0.00000 0.00109 0.00109 -1.53711 D51 1.16578 0.00002 0.00000 -0.00064 -0.00064 1.16513 D52 2.95490 -0.00003 0.00000 0.00020 0.00020 2.95509 D53 2.74855 -0.00001 0.00000 0.00046 0.00046 2.74900 D54 -0.83066 -0.00001 0.00000 -0.00128 -0.00128 -0.83194 D55 0.95846 -0.00006 0.00000 -0.00043 -0.00044 0.95802 D56 0.41230 0.00004 0.00000 0.00495 0.00495 0.41725 D57 -1.77940 0.00005 0.00000 0.00530 0.00530 -1.77409 D58 2.48433 0.00004 0.00000 0.00505 0.00505 2.48938 D59 -0.98631 0.00000 0.00000 -0.00006 -0.00006 -0.98636 D60 1.25775 0.00000 0.00000 -0.00126 -0.00126 1.25649 D61 -3.01902 -0.00002 0.00000 -0.00119 -0.00119 -3.02021 D62 1.13310 0.00002 0.00000 -0.00012 -0.00012 1.13298 D63 -2.90603 0.00002 0.00000 -0.00132 -0.00132 -2.90735 D64 -0.89962 0.00000 0.00000 -0.00125 -0.00125 -0.90087 D65 -3.11340 -0.00001 0.00000 -0.00027 -0.00027 -3.11367 D66 -0.86934 -0.00001 0.00000 -0.00148 -0.00148 -0.87082 D67 1.13707 -0.00003 0.00000 -0.00140 -0.00140 1.13566 D68 -0.44628 -0.00004 0.00000 -0.00506 -0.00506 -0.45134 D69 1.27606 0.00002 0.00000 -0.00508 -0.00509 1.27097 D70 0.44628 0.00004 0.00000 0.00513 0.00513 0.45140 D71 -1.27604 -0.00002 0.00000 0.00516 0.00516 -1.27088 D72 2.59174 0.00001 0.00000 0.00193 0.00193 2.59367 D73 -2.59174 -0.00001 0.00000 -0.00194 -0.00194 -2.59368 D74 -1.57957 -0.00002 0.00000 0.00221 0.00221 -1.57736 D75 -0.47986 -0.00003 0.00000 -0.00166 -0.00166 -0.48152 D76 0.47984 0.00003 0.00000 0.00169 0.00169 0.48154 D77 1.57955 0.00001 0.00000 -0.00218 -0.00218 1.57737 D78 1.92797 -0.00007 0.00000 -0.00091 -0.00091 1.92706 D79 -2.24087 -0.00002 0.00000 -0.00040 -0.00040 -2.24126 D80 -0.15937 0.00006 0.00000 0.00066 0.00066 -0.15871 D81 -1.92795 0.00007 0.00000 0.00085 0.00085 -1.92710 D82 2.24088 0.00002 0.00000 0.00036 0.00036 2.24124 D83 0.15939 -0.00006 0.00000 -0.00071 -0.00071 0.15868 D84 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D85 1.76732 -0.00010 0.00000 -0.00077 -0.00077 1.76655 D86 -2.00549 -0.00011 0.00000 -0.00337 -0.00337 -2.00887 D87 -1.76744 0.00010 0.00000 0.00109 0.00109 -1.76635 D88 -0.00011 0.00000 0.00000 0.00031 0.00031 0.00021 D89 2.51027 -0.00001 0.00000 -0.00229 -0.00229 2.50798 D90 2.00550 0.00011 0.00000 0.00331 0.00331 2.00881 D91 -2.51035 0.00001 0.00000 0.00253 0.00253 -2.50782 D92 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D93 1.90751 0.00008 0.00000 0.00184 0.00184 1.90935 D94 -0.09962 0.00005 0.00000 0.00054 0.00054 -0.09908 D95 -2.69896 0.00004 0.00000 0.00278 0.00278 -2.69618 D96 -1.90750 -0.00008 0.00000 -0.00186 -0.00186 -1.90936 D97 0.09957 -0.00005 0.00000 -0.00042 -0.00042 0.09915 D98 2.69903 -0.00004 0.00000 -0.00300 -0.00300 2.69603 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.009823 0.001800 NO RMS Displacement 0.001858 0.001200 NO Predicted change in Energy=-2.774066D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399340 0.375606 0.045600 2 6 0 -0.399489 1.783396 0.045955 3 6 0 -1.341892 2.443831 0.819373 4 6 0 -1.789763 1.857904 2.142920 5 6 0 -1.789630 0.299710 2.142516 6 6 0 -1.341543 -0.285447 0.818712 7 1 0 0.166362 -0.164574 -0.711095 8 1 0 0.166097 2.324081 -0.710465 9 1 0 -1.443714 3.524095 0.725824 10 1 0 -1.101382 2.220690 2.918839 11 1 0 -1.101265 -0.063359 2.918319 12 1 0 -1.443173 -1.365677 0.724569 13 1 0 -2.772870 -0.105005 2.406372 14 1 0 -2.773047 2.262311 2.407072 15 6 0 -4.948506 1.078878 1.038811 16 6 0 -3.258239 0.384767 -0.296262 17 6 0 -3.258298 1.773957 -0.295864 18 1 0 -4.779770 1.078586 2.124427 19 1 0 -2.978685 -0.264973 -1.108803 20 1 0 -2.978953 2.424135 -1.108133 21 1 0 -6.025555 1.078852 0.825308 22 8 0 -4.341053 2.226929 0.454225 23 8 0 -4.340886 -0.068774 0.453599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407790 0.000000 3 C 2.400976 1.386533 0.000000 4 C 2.920485 2.517077 1.515149 0.000000 5 C 2.517087 2.920511 2.558991 1.558194 0.000000 6 C 1.386521 2.400985 2.729279 2.558980 1.515140 7 H 1.088302 2.165156 3.379489 4.007773 3.490640 8 H 2.165158 1.088301 2.151459 3.490632 4.007799 9 H 3.386208 2.140716 1.089077 2.214521 3.538832 10 H 3.486072 2.989539 2.124946 1.098878 2.183238 11 H 2.989633 3.486183 3.278640 2.183237 1.098880 12 H 2.140714 3.386215 3.812033 3.538829 2.214524 13 H 3.381993 3.843249 3.326083 2.211090 1.095525 14 H 3.843266 3.382013 2.145214 1.095522 2.211086 15 C 4.709137 4.709105 3.862501 3.435636 3.435661 16 C 2.879280 3.200895 3.026016 3.205645 2.848102 17 C 3.200878 2.879187 2.316267 2.848036 3.205634 18 H 4.899374 4.899353 3.922507 3.089955 3.089969 19 H 2.897586 3.490206 3.706019 4.061261 3.507676 20 H 3.490268 2.897603 2.528959 3.507725 4.061329 21 H 5.723355 5.723320 4.878514 4.503882 4.503905 22 O 4.373953 3.987397 3.029083 3.081712 3.615834 23 O 3.987445 4.373936 3.929495 3.615815 3.081740 6 7 8 9 10 6 C 0.000000 7 H 2.151441 0.000000 8 H 3.379497 2.488656 0.000000 9 H 3.812044 4.273566 2.468694 0.000000 10 H 3.278557 4.524719 3.845652 2.573979 0.000000 11 H 2.124949 3.845747 4.524837 4.218309 2.284049 12 H 1.089076 2.468681 4.273569 4.889772 4.218254 13 H 2.145209 4.285002 4.924699 4.214412 2.909528 14 H 3.326134 4.924720 4.285023 2.487130 1.748743 15 C 3.862643 5.547092 5.547041 4.284929 4.431547 16 C 2.316480 3.493101 3.957092 3.767299 4.284801 17 C 3.026116 3.957097 3.492994 2.720210 3.896944 18 H 3.922612 5.835225 5.835192 4.366448 3.932688 19 H 2.529025 3.171683 4.092863 4.480963 5.091629 20 H 3.706168 4.092928 3.171670 2.632540 4.447827 21 H 4.878661 6.499730 6.499673 5.194456 5.471211 22 O 3.929624 5.233932 4.656215 3.186060 4.070605 23 O 3.029243 4.656283 5.233898 4.623464 4.670486 11 12 13 14 15 11 H 0.000000 12 H 2.574000 0.000000 13 H 1.748740 2.487136 0.000000 14 H 2.909463 4.214461 2.367317 0.000000 15 C 4.431538 4.285085 2.829345 2.829360 0.000000 16 C 3.897036 2.720407 2.789210 3.326951 2.263010 17 C 4.284799 3.767395 3.326893 2.789234 2.263029 18 H 3.932646 4.366566 2.346919 2.346920 1.098650 19 H 4.447816 2.632603 3.524827 4.334840 3.209109 20 H 5.091725 4.481082 4.334832 3.524947 3.209086 21 H 5.471196 5.194622 3.805422 3.805439 1.098006 22 O 4.670482 4.623592 3.421694 2.504697 1.424346 23 O 4.070629 3.186239 2.504657 3.421715 1.424353 16 17 18 19 20 16 C 0.000000 17 C 1.389190 0.000000 18 H 2.942138 2.942147 0.000000 19 H 1.077281 2.212757 3.937364 0.000000 20 H 2.212726 1.077286 3.937371 2.689109 0.000000 21 H 3.065569 3.065601 1.799914 3.850983 3.850944 22 O 2.264791 1.392902 2.073822 3.241709 2.082107 23 O 1.392880 2.264807 2.073817 2.082111 3.241676 21 22 23 21 H 0.000000 22 O 2.072035 0.000000 23 O 2.072034 2.295703 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 2.110226 -0.703792 -0.725807 2 6 0 2.110165 0.703997 -0.725714 3 6 0 1.194193 1.364635 0.078666 4 6 0 0.790808 0.778983 1.416563 5 6 0 0.790843 -0.779211 1.416451 6 6 0 1.194372 -1.364644 0.078512 7 1 0 2.650274 -1.244149 -1.500896 8 1 0 2.650165 1.244506 -1.500730 9 1 0 1.089357 2.444887 -0.011630 10 1 0 1.504776 1.141874 2.168955 11 1 0 1.504752 -1.142175 2.168866 12 1 0 1.089591 -2.444885 -0.011975 13 1 0 -0.183044 -1.183817 1.713121 14 1 0 -0.183068 1.183500 1.713378 15 6 0 -2.403138 -0.000059 0.418868 16 6 0 -0.758507 -0.694523 -0.971860 17 6 0 -0.758477 0.694668 -0.971724 18 1 0 -2.198186 -0.000157 1.498232 19 1 0 -0.506321 -1.344433 -1.793173 20 1 0 -0.506421 1.344676 -1.793005 21 1 0 -3.486725 -0.000059 0.241508 22 8 0 -1.815514 1.147845 -0.185926 23 8 0 -1.815493 -1.147857 -0.186122 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100661 1.0129571 0.9488532 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5603015957 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_02_3101.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000040 -0.000344 -0.000010 Ang= -0.04 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) = -500.488668687 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030593 -0.000052505 0.000004083 2 6 -0.000035380 0.000053026 0.000005727 3 6 0.000107128 -0.000010798 0.000023841 4 6 -0.000006482 0.000002438 -0.000036950 5 6 -0.000006325 -0.000002161 -0.000034648 6 6 0.000100593 0.000009605 0.000022415 7 1 0.000004926 -0.000004313 0.000008163 8 1 0.000004757 0.000004505 0.000007936 9 1 -0.000029159 -0.000005959 -0.000014540 10 1 0.000012179 0.000000399 -0.000006316 11 1 0.000011948 -0.000000216 -0.000006419 12 1 -0.000027397 0.000005689 -0.000013622 13 1 0.000003876 0.000010290 0.000046429 14 1 0.000002835 -0.000010195 0.000047224 15 6 -0.000095464 0.000000341 -0.000002954 16 6 -0.000049562 0.000130308 -0.000032993 17 6 -0.000058452 -0.000131287 -0.000035798 18 1 0.000016659 0.000000137 0.000010635 19 1 0.000022167 -0.000017801 0.000030786 20 1 0.000024221 0.000017777 0.000032672 21 1 0.000003095 0.000000341 -0.000014751 22 8 0.000012818 0.000070168 -0.000020037 23 8 0.000011611 -0.000069787 -0.000020883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131287 RMS 0.000039465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049799 RMS 0.000012898 Search for a saddle point. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04019 0.00053 0.00103 0.00208 0.00369 Eigenvalues --- 0.00462 0.01368 0.01439 0.01478 0.01492 Eigenvalues --- 0.01812 0.01977 0.02289 0.02358 0.02508 Eigenvalues --- 0.02906 0.03107 0.03310 0.03318 0.03726 Eigenvalues --- 0.04103 0.04285 0.04725 0.05000 0.05274 Eigenvalues --- 0.05287 0.05447 0.05479 0.06161 0.06462 Eigenvalues --- 0.08225 0.08321 0.08875 0.09331 0.11184 Eigenvalues --- 0.11770 0.12150 0.12713 0.15477 0.16190 Eigenvalues --- 0.16905 0.18892 0.23026 0.23904 0.25516 Eigenvalues --- 0.26022 0.27566 0.28223 0.29801 0.30384 Eigenvalues --- 0.30980 0.32063 0.33287 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40704 0.40977 0.43196 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.56747 0.56590 0.16964 -0.16880 -0.14629 D98 R23 D87 D85 D5 1 0.14552 -0.13202 0.11841 -0.11728 0.10489 RFO step: Lambda0=2.263629922D-07 Lambda=-9.89798439D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117022 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66034 0.00003 0.00000 -0.00006 -0.00006 2.66027 R2 2.62014 -0.00004 0.00000 0.00025 0.00025 2.62039 R3 2.05659 0.00000 0.00000 -0.00001 -0.00001 2.05658 R4 2.62017 -0.00004 0.00000 0.00011 0.00011 2.62028 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86322 -0.00001 0.00000 -0.00011 -0.00011 2.86311 R7 2.05806 0.00000 0.00000 -0.00002 -0.00002 2.05804 R8 4.37711 0.00004 0.00000 -0.00055 -0.00055 4.37656 R9 2.94456 -0.00001 0.00000 -0.00007 -0.00007 2.94449 R10 2.07658 0.00000 0.00000 0.00003 0.00003 2.07661 R11 2.07024 0.00002 0.00000 0.00004 0.00004 2.07028 R12 2.86320 -0.00001 0.00000 -0.00001 -0.00001 2.86319 R13 2.07658 0.00000 0.00000 0.00001 0.00001 2.07660 R14 2.07024 0.00002 0.00000 0.00002 0.00002 2.07026 R15 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05805 R16 4.37751 0.00004 0.00000 -0.00279 -0.00279 4.37472 R17 4.43503 0.00002 0.00000 0.00860 0.00861 4.44364 R18 4.43504 0.00001 0.00000 0.00853 0.00853 4.44356 R19 2.07615 0.00005 0.00000 0.00002 0.00002 2.07616 R20 2.07493 0.00000 0.00000 -0.00001 -0.00001 2.07492 R21 2.69162 0.00003 0.00000 0.00037 0.00037 2.69200 R22 2.69164 0.00003 0.00000 0.00030 0.00030 2.69193 R23 2.62519 -0.00005 0.00000 0.00005 0.00005 2.62524 R24 2.03577 -0.00001 0.00000 0.00000 0.00000 2.03577 R25 2.63216 0.00002 0.00000 0.00017 0.00017 2.63233 R26 2.03578 -0.00001 0.00000 -0.00005 -0.00005 2.03572 R27 2.63220 0.00002 0.00000 -0.00007 -0.00007 2.63213 A1 2.06753 0.00000 0.00000 -0.00020 -0.00020 2.06733 A2 2.09045 0.00001 0.00000 0.00010 0.00010 2.09055 A3 2.09934 0.00000 0.00000 0.00008 0.00008 2.09942 A4 2.06750 0.00000 0.00000 -0.00003 -0.00003 2.06747 A5 2.09046 0.00000 0.00000 0.00007 0.00007 2.09053 A6 2.09935 0.00000 0.00000 0.00001 0.00001 2.09936 A7 2.09900 0.00000 0.00000 -0.00022 -0.00022 2.09878 A8 2.08071 0.00000 0.00000 0.00018 0.00018 2.08089 A9 1.72746 0.00000 0.00000 -0.00027 -0.00027 1.72718 A10 2.01638 0.00000 0.00000 0.00008 0.00008 2.01646 A11 1.63503 0.00000 0.00000 0.00066 0.00066 1.63569 A12 1.73975 -0.00001 0.00000 -0.00050 -0.00050 1.73925 A13 1.96759 0.00000 0.00000 -0.00007 -0.00007 1.96751 A14 1.87965 -0.00001 0.00000 -0.00021 -0.00021 1.87944 A15 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A16 1.90739 0.00000 0.00000 -0.00012 -0.00012 1.90727 A17 1.94904 -0.00001 0.00000 -0.00013 -0.00014 1.94890 A18 1.84433 0.00000 0.00000 -0.00010 -0.00010 1.84423 A19 1.96758 0.00000 0.00000 -0.00005 -0.00005 1.96754 A20 1.90739 0.00000 0.00000 -0.00011 -0.00011 1.90728 A21 1.94904 -0.00001 0.00000 -0.00015 -0.00015 1.94889 A22 1.87966 -0.00001 0.00000 -0.00030 -0.00030 1.87937 A23 1.91048 0.00001 0.00000 0.00063 0.00063 1.91111 A24 1.84432 0.00000 0.00000 -0.00005 -0.00005 1.84427 A25 2.09904 0.00000 0.00000 -0.00045 -0.00045 2.09858 A26 2.08072 0.00000 0.00000 0.00010 0.00010 2.08082 A27 1.72738 0.00000 0.00000 0.00017 0.00017 1.72755 A28 2.01639 0.00000 0.00000 -0.00002 -0.00002 2.01637 A29 1.63494 0.00000 0.00000 0.00116 0.00116 1.63610 A30 1.73975 -0.00001 0.00000 -0.00049 -0.00049 1.73927 A31 2.15584 0.00001 0.00000 -0.00004 -0.00005 2.15579 A32 2.15582 0.00001 0.00000 0.00010 0.00009 2.15591 A33 1.92068 0.00002 0.00000 0.00022 0.00022 1.92090 A34 1.91800 -0.00001 0.00000 -0.00013 -0.00013 1.91787 A35 1.91798 -0.00001 0.00000 -0.00005 -0.00005 1.91793 A36 1.91617 0.00000 0.00000 -0.00005 -0.00005 1.91612 A37 1.91616 0.00000 0.00000 0.00001 0.00001 1.91617 A38 1.87431 0.00000 0.00000 0.00000 0.00000 1.87431 A39 1.86421 0.00000 0.00000 0.00031 0.00031 1.86452 A40 1.54462 -0.00002 0.00000 -0.00014 -0.00014 1.54447 A41 1.86481 0.00000 0.00000 0.00079 0.00079 1.86560 A42 2.21850 0.00001 0.00000 -0.00021 -0.00021 2.21829 A43 1.90226 0.00002 0.00000 -0.00003 -0.00003 1.90223 A44 1.99475 -0.00002 0.00000 -0.00032 -0.00032 1.99443 A45 1.86430 0.00000 0.00000 -0.00019 -0.00019 1.86411 A46 1.54474 -0.00002 0.00000 -0.00088 -0.00088 1.54386 A47 1.86483 0.00000 0.00000 0.00068 0.00068 1.86550 A48 2.21844 0.00001 0.00000 0.00017 0.00017 2.21860 A49 1.90222 0.00002 0.00000 0.00021 0.00021 1.90243 A50 1.99471 -0.00002 0.00000 -0.00009 -0.00009 1.99462 A51 1.05725 -0.00001 0.00000 -0.00241 -0.00241 1.05484 A52 1.82366 0.00001 0.00000 -0.00008 -0.00008 1.82357 A53 1.82367 0.00001 0.00000 -0.00020 -0.00020 1.82347 A54 1.86546 -0.00002 0.00000 -0.00002 -0.00002 1.86544 A55 1.86545 -0.00001 0.00000 0.00003 0.00003 1.86548 D1 -0.00005 0.00000 0.00000 0.00030 0.00030 0.00025 D2 -2.90000 0.00000 0.00000 0.00009 0.00009 -2.89992 D3 2.89995 0.00000 0.00000 0.00021 0.00021 2.90017 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60008 0.00000 0.00000 -0.00129 -0.00129 -0.60138 D6 2.99684 -0.00001 0.00000 -0.00037 -0.00037 2.99648 D7 1.13877 0.00000 0.00000 0.00007 0.00007 1.13884 D8 2.78437 0.00000 0.00000 -0.00121 -0.00121 2.78316 D9 0.09811 -0.00001 0.00000 -0.00028 -0.00028 0.09783 D10 -1.75997 0.00000 0.00000 0.00015 0.00016 -1.75981 D11 0.60020 0.00000 0.00000 0.00060 0.00060 0.60081 D12 -2.99691 0.00001 0.00000 0.00075 0.00075 -2.99616 D13 -1.13879 0.00000 0.00000 0.00005 0.00005 -1.13875 D14 -2.78430 0.00000 0.00000 0.00083 0.00083 -2.78348 D15 -0.09823 0.00001 0.00000 0.00097 0.00097 -0.09725 D16 1.75989 0.00000 0.00000 0.00027 0.00027 1.76016 D17 -0.56854 0.00000 0.00000 -0.00043 -0.00043 -0.56897 D18 1.53694 0.00000 0.00000 -0.00076 -0.00076 1.53618 D19 -2.74917 0.00000 0.00000 -0.00067 -0.00067 -2.74984 D20 3.01258 -0.00001 0.00000 -0.00060 -0.00060 3.01198 D21 -1.16512 -0.00001 0.00000 -0.00093 -0.00093 -1.16606 D22 0.83195 -0.00001 0.00000 -0.00084 -0.00084 0.83111 D23 1.22258 0.00000 0.00000 -0.00038 -0.00039 1.22219 D24 -2.95512 0.00000 0.00000 -0.00072 -0.00072 -2.95585 D25 -0.95805 0.00000 0.00000 -0.00063 -0.00063 -0.95868 D26 0.98638 0.00000 0.00000 0.00008 0.00008 0.98646 D27 -1.25647 0.00000 0.00000 0.00026 0.00026 -1.25621 D28 3.02024 0.00002 0.00000 0.00056 0.00056 3.02080 D29 -1.13295 0.00000 0.00000 0.00020 0.00020 -1.13275 D30 2.90738 -0.00001 0.00000 0.00038 0.00038 2.90776 D31 0.90090 0.00002 0.00000 0.00068 0.00068 0.90158 D32 3.11370 0.00000 0.00000 0.00004 0.00004 3.11374 D33 0.87085 -0.00001 0.00000 0.00023 0.00023 0.87107 D34 -1.13563 0.00002 0.00000 0.00053 0.00053 -1.13511 D35 0.00009 0.00000 0.00000 -0.00052 -0.00052 -0.00043 D36 2.08963 -0.00001 0.00000 -0.00100 -0.00100 2.08864 D37 -2.15935 -0.00001 0.00000 -0.00121 -0.00121 -2.16056 D38 -2.08944 0.00001 0.00000 -0.00013 -0.00013 -2.08957 D39 0.00010 0.00000 0.00000 -0.00060 -0.00060 -0.00050 D40 2.03430 0.00000 0.00000 -0.00081 -0.00082 2.03348 D41 2.15953 0.00001 0.00000 0.00015 0.00015 2.15968 D42 -2.03411 0.00000 0.00000 -0.00033 -0.00033 -2.03443 D43 0.00009 0.00000 0.00000 -0.00054 -0.00054 -0.00045 D44 1.77396 -0.00001 0.00000 -0.00293 -0.00293 1.77103 D45 -0.41739 -0.00001 0.00000 -0.00320 -0.00320 -0.42058 D46 -2.48953 -0.00001 0.00000 -0.00292 -0.00292 -2.49244 D47 0.56838 0.00000 0.00000 0.00139 0.00140 0.56977 D48 -3.01257 0.00001 0.00000 0.00054 0.00054 -3.01203 D49 -1.22260 0.00000 0.00000 0.00057 0.00057 -1.22203 D50 -1.53711 0.00000 0.00000 0.00175 0.00175 -1.53536 D51 1.16513 0.00001 0.00000 0.00090 0.00090 1.16603 D52 2.95509 0.00000 0.00000 0.00093 0.00093 2.95603 D53 2.74900 0.00000 0.00000 0.00165 0.00164 2.75065 D54 -0.83194 0.00001 0.00000 0.00079 0.00078 -0.83115 D55 0.95802 0.00000 0.00000 0.00082 0.00082 0.95884 D56 0.41725 0.00001 0.00000 0.00401 0.00401 0.42126 D57 -1.77409 0.00001 0.00000 0.00371 0.00371 -1.77038 D58 2.48938 0.00001 0.00000 0.00378 0.00378 2.49316 D59 -0.98636 0.00000 0.00000 -0.00018 -0.00018 -0.98655 D60 1.25649 0.00000 0.00000 -0.00039 -0.00039 1.25610 D61 -3.02021 -0.00002 0.00000 -0.00069 -0.00069 -3.02090 D62 1.13298 0.00000 0.00000 -0.00036 -0.00036 1.13262 D63 -2.90735 0.00001 0.00000 -0.00057 -0.00057 -2.90792 D64 -0.90087 -0.00002 0.00000 -0.00087 -0.00087 -0.90174 D65 -3.11367 0.00000 0.00000 -0.00020 -0.00020 -3.11387 D66 -0.87082 0.00001 0.00000 -0.00041 -0.00041 -0.87123 D67 1.13566 -0.00002 0.00000 -0.00071 -0.00071 1.13496 D68 -0.45134 -0.00001 0.00000 -0.00381 -0.00381 -0.45515 D69 1.27097 -0.00001 0.00000 -0.00442 -0.00442 1.26655 D70 0.45140 0.00001 0.00000 0.00345 0.00345 0.45485 D71 -1.27088 0.00001 0.00000 0.00386 0.00386 -1.26703 D72 2.59367 0.00000 0.00000 0.00133 0.00133 2.59500 D73 -2.59368 0.00000 0.00000 -0.00123 -0.00123 -2.59491 D74 -1.57736 0.00001 0.00000 0.00132 0.00132 -1.57604 D75 -0.48152 0.00001 0.00000 -0.00124 -0.00124 -0.48276 D76 0.48154 -0.00001 0.00000 0.00121 0.00121 0.48275 D77 1.57737 -0.00001 0.00000 -0.00135 -0.00135 1.57602 D78 1.92706 -0.00002 0.00000 0.00099 0.00099 1.92805 D79 -2.24126 0.00000 0.00000 0.00115 0.00115 -2.24012 D80 -0.15871 0.00000 0.00000 0.00113 0.00113 -0.15758 D81 -1.92710 0.00002 0.00000 -0.00076 -0.00076 -1.92785 D82 2.24124 0.00000 0.00000 -0.00100 -0.00100 2.24024 D83 0.15868 0.00000 0.00000 -0.00094 -0.00094 0.15774 D84 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 D85 1.76655 -0.00002 0.00000 -0.00123 -0.00123 1.76532 D86 -2.00887 -0.00001 0.00000 -0.00077 -0.00077 -2.00963 D87 -1.76635 0.00002 0.00000 0.00006 0.00006 -1.76629 D88 0.00021 0.00000 0.00000 -0.00120 -0.00120 -0.00099 D89 2.50798 0.00001 0.00000 -0.00074 -0.00074 2.50724 D90 2.00881 0.00001 0.00000 0.00110 0.00110 2.00991 D91 -2.50782 -0.00001 0.00000 -0.00016 -0.00016 -2.50798 D92 -0.00005 0.00000 0.00000 0.00030 0.00030 0.00025 D93 1.90935 0.00001 0.00000 0.00115 0.00115 1.91051 D94 -0.09908 0.00000 0.00000 0.00040 0.00040 -0.09868 D95 -2.69618 -0.00002 0.00000 0.00126 0.00126 -2.69492 D96 -1.90936 -0.00001 0.00000 -0.00112 -0.00112 -1.91048 D97 0.09915 0.00000 0.00000 -0.00088 -0.00088 0.09827 D98 2.69603 0.00002 0.00000 -0.00040 -0.00040 2.69563 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.006467 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-3.817147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399855 0.375596 0.045314 2 6 0 -0.399852 1.783352 0.045755 3 6 0 -1.341990 2.443829 0.819565 4 6 0 -1.788679 1.857989 2.143484 5 6 0 -1.788533 0.299830 2.143039 6 6 0 -1.342298 -0.285222 0.818568 7 1 0 0.165668 -0.164690 -0.711430 8 1 0 0.165682 2.324092 -0.710666 9 1 0 -1.444387 3.524007 0.725760 10 1 0 -1.099271 2.220644 2.918577 11 1 0 -1.098674 -0.063145 2.917570 12 1 0 -1.444531 -1.365381 0.724326 13 1 0 -2.771281 -0.104750 2.408960 14 1 0 -2.771628 2.262249 2.409197 15 6 0 -4.950062 1.078719 1.037461 16 6 0 -3.257839 0.384653 -0.295530 17 6 0 -3.258225 1.773869 -0.295309 18 1 0 -4.783178 1.078522 2.123371 19 1 0 -2.978125 -0.264949 -1.108129 20 1 0 -2.978141 2.424136 -1.107216 21 1 0 -6.026693 1.078658 0.821886 22 8 0 -4.341496 2.226948 0.453902 23 8 0 -4.341203 -0.069040 0.453368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400973 1.386592 0.000000 4 C 2.920382 2.516919 1.515092 0.000000 5 C 2.516866 2.920252 2.558851 1.558158 0.000000 6 C 1.386651 2.400926 2.729052 2.558908 1.515135 7 H 1.088296 2.165181 3.379549 4.007647 3.490369 8 H 2.165173 1.088302 2.151515 3.490409 4.007521 9 H 3.386228 2.140873 1.089067 2.214519 3.538704 10 H 3.485544 2.988899 2.124753 1.098896 2.183132 11 H 2.988426 3.485001 3.278071 2.183134 1.098888 12 H 2.140888 3.386197 3.811780 3.538722 2.214500 13 H 3.382486 3.843611 3.326305 2.210956 1.095534 14 H 3.843528 3.382384 2.145639 1.095545 2.210974 15 C 4.709896 4.710032 3.863831 3.438733 3.438639 16 C 2.878250 3.200144 3.025578 3.205922 2.848276 17 C 3.200229 2.878664 2.315976 2.848570 3.205983 18 H 4.901627 4.901716 3.925016 3.094349 3.094293 19 H 2.896240 3.489195 3.705458 4.061358 3.507735 20 H 3.488897 2.896121 2.527817 3.507477 4.061035 21 H 5.723519 5.723663 4.879564 4.507187 4.507108 22 O 4.373897 3.987470 3.029485 3.083454 3.617262 23 O 3.987284 4.373986 3.929872 3.617362 3.083371 6 7 8 9 10 6 C 0.000000 7 H 2.151601 0.000000 8 H 3.379509 2.488782 0.000000 9 H 3.811727 4.273672 2.468894 0.000000 10 H 3.278485 4.524029 3.844764 2.574161 0.000000 11 H 2.124730 3.844283 4.523450 4.217962 2.283789 12 H 1.089071 2.468966 4.273663 4.889387 4.218236 13 H 2.145672 4.285569 4.925149 4.214461 2.909086 14 H 3.326063 4.925044 4.285459 2.487480 1.748708 15 C 3.863187 5.547557 5.547769 4.285598 4.435221 16 C 2.315004 3.492155 3.956546 3.766588 4.284946 17 C 3.025121 3.956540 3.492621 2.719480 3.897403 18 H 3.924534 5.837187 5.837331 4.368208 3.938015 19 H 2.527550 3.170309 4.092021 4.480144 5.091427 20 H 3.704761 4.091723 3.170312 2.630954 4.447311 21 H 4.878908 6.499409 6.499641 5.194853 5.475375 22 O 3.929271 5.233780 4.656212 3.185829 4.072675 23 O 3.028785 4.655941 5.233934 4.623389 4.672261 11 12 13 14 15 11 H 0.000000 12 H 2.574054 0.000000 13 H 1.748723 2.487459 0.000000 14 H 2.909412 4.214223 2.366999 0.000000 15 C 4.435297 4.284907 2.833495 2.833368 0.000000 16 C 3.896990 2.718604 2.791150 3.328260 2.263231 17 C 4.284959 3.766169 3.328573 2.790993 2.263145 18 H 3.938239 4.367671 2.351472 2.351433 1.098659 19 H 4.447394 2.630732 3.526807 4.336007 3.208978 20 H 5.090960 4.479614 4.336076 3.526190 3.209091 21 H 5.475489 5.194136 3.810113 3.809973 1.098001 22 O 4.672267 4.622808 3.424126 2.507769 1.424543 23 O 4.072630 3.185063 2.508041 3.423994 1.424509 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942652 2.942619 0.000000 19 H 1.077283 2.212671 3.937731 0.000000 20 H 2.212817 1.077259 3.937707 2.689085 0.000000 21 H 3.065423 3.065267 1.800054 3.850195 3.850380 22 O 2.264953 1.392865 2.073908 3.241646 2.081997 23 O 1.392970 2.264879 2.073922 2.081979 3.241804 21 22 23 21 H 0.000000 22 O 2.072166 0.000000 23 O 2.072171 2.295988 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 2.109435 -0.704351 -0.726591 2 6 0 2.109697 0.703406 -0.727033 3 6 0 1.194399 1.364545 0.077802 4 6 0 0.792665 0.779613 1.416446 5 6 0 0.792527 -0.778546 1.416972 6 6 0 1.193585 -1.364506 0.078527 7 1 0 2.648932 -1.245215 -1.501701 8 1 0 2.649403 1.243566 -1.502497 9 1 0 1.089073 2.444684 -0.013160 10 1 0 1.507971 1.142614 2.167538 11 1 0 1.508138 -1.141175 2.167942 12 1 0 1.088034 -2.444703 -0.011526 13 1 0 -0.180730 -1.182770 1.716251 14 1 0 -0.180659 1.184229 1.715016 15 6 0 -2.404470 0.000271 0.418527 16 6 0 -0.758444 -0.694950 -0.970531 17 6 0 -0.758582 0.694266 -0.971168 18 1 0 -2.200934 0.000715 1.498167 19 1 0 -0.506502 -1.345110 -1.791724 20 1 0 -0.506021 1.343975 -1.792495 21 1 0 -3.487779 0.000285 0.239508 22 8 0 -1.815801 1.148020 -0.186011 23 8 0 -1.815924 -1.147968 -0.185116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126929 0.9486269 Standard basis: 6-31G(d) (6D, 7F) There are 189 symmetry adapted cartesian basis functions of A symmetry. There are 189 symmetry adapted basis functions of A symmetry. 189 basis functions, 356 primitive gaussians, 189 cartesian basis functions 41 alpha electrons 41 beta electrons nuclear repulsion energy 650.5225637367 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_02_3101.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 -0.000191 0.000052 Ang= 0.03 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) = -500.488668957 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010544 0.000009768 -0.000000903 2 6 0.000014150 -0.000013404 -0.000006689 3 6 -0.000027482 -0.000005184 -0.000006022 4 6 0.000007216 0.000004824 0.000016845 5 6 0.000006541 -0.000006966 0.000007178 6 6 0.000002785 0.000012966 0.000002089 7 1 -0.000000623 0.000000435 -0.000001554 8 1 0.000000433 -0.000001302 -0.000000382 9 1 0.000006735 0.000001103 -0.000001393 10 1 -0.000003733 -0.000001686 0.000000694 11 1 -0.000003194 0.000001045 0.000001701 12 1 -0.000001658 0.000000402 -0.000006538 13 1 -0.000011590 -0.000005664 -0.000007900 14 1 -0.000007144 0.000004940 -0.000010709 15 6 0.000045016 -0.000001433 -0.000039719 16 6 -0.000019452 -0.000028722 0.000007354 17 6 0.000024854 0.000032175 0.000022111 18 1 0.000010472 0.000000041 -0.000003838 19 1 0.000002744 -0.000002119 0.000003089 20 1 -0.000008081 0.000002001 -0.000006343 21 1 0.000001108 -0.000001659 -0.000003415 22 8 -0.000018895 -0.000052875 0.000015511 23 8 -0.000009658 0.000051314 0.000018832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052875 RMS 0.000015432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045283 RMS 0.000006285 Search for a saddle point. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03930 0.00055 0.00118 0.00209 0.00369 Eigenvalues --- 0.00514 0.01368 0.01412 0.01474 0.01492 Eigenvalues --- 0.01796 0.01977 0.02290 0.02353 0.02509 Eigenvalues --- 0.02901 0.03107 0.03312 0.03319 0.03726 Eigenvalues --- 0.04110 0.04285 0.04725 0.04996 0.05274 Eigenvalues --- 0.05287 0.05447 0.05465 0.06153 0.06462 Eigenvalues --- 0.08225 0.08330 0.08875 0.09337 0.11184 Eigenvalues --- 0.11770 0.12150 0.12714 0.15478 0.16202 Eigenvalues --- 0.16906 0.18893 0.23008 0.23905 0.25517 Eigenvalues --- 0.26021 0.27564 0.28224 0.29803 0.30384 Eigenvalues --- 0.30980 0.32065 0.33288 0.33982 0.35163 Eigenvalues --- 0.35184 0.36041 0.36145 0.38802 0.38924 Eigenvalues --- 0.40705 0.40976 0.43197 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.56687 0.56325 0.17233 -0.17086 -0.14906 D98 R23 D87 D85 D5 1 0.14767 -0.13151 0.11648 -0.11473 0.10637 RFO step: Lambda0=1.118077629D-08 Lambda=-1.22032945D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042879 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62039 0.00000 0.00000 -0.00020 -0.00020 2.62019 R3 2.05658 0.00000 0.00000 0.00002 0.00002 2.05660 R4 2.62028 0.00001 0.00000 0.00014 0.00014 2.62042 R5 2.05659 0.00000 0.00000 -0.00002 -0.00002 2.05658 R6 2.86311 0.00000 0.00000 0.00014 0.00014 2.86325 R7 2.05804 0.00000 0.00000 0.00001 0.00001 2.05805 R8 4.37656 -0.00001 0.00000 -0.00258 -0.00258 4.37398 R9 2.94449 0.00000 0.00000 0.00004 0.00004 2.94453 R10 2.07661 0.00000 0.00000 -0.00003 -0.00003 2.07658 R11 2.07028 0.00000 0.00000 -0.00001 -0.00001 2.07027 R12 2.86319 0.00000 0.00000 -0.00011 -0.00011 2.86308 R13 2.07660 0.00000 0.00000 0.00002 0.00002 2.07661 R14 2.07026 0.00000 0.00000 0.00005 0.00005 2.07031 R15 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 R16 4.37472 -0.00001 0.00000 0.00302 0.00302 4.37774 R17 4.44364 -0.00001 0.00000 -0.00133 -0.00133 4.44231 R18 4.44356 0.00000 0.00000 -0.00105 -0.00105 4.44251 R19 2.07616 0.00000 0.00000 0.00000 0.00000 2.07617 R20 2.07492 0.00000 0.00000 0.00000 0.00000 2.07493 R21 2.69200 -0.00004 0.00000 -0.00027 -0.00027 2.69173 R22 2.69193 -0.00005 0.00000 -0.00007 -0.00007 2.69186 R23 2.62524 0.00000 0.00000 0.00000 0.00000 2.62524 R24 2.03577 0.00000 0.00000 -0.00007 -0.00007 2.03570 R25 2.63233 -0.00002 0.00000 -0.00034 -0.00034 2.63199 R26 2.03572 0.00000 0.00000 0.00007 0.00007 2.03579 R27 2.63213 -0.00001 0.00000 0.00026 0.00026 2.63240 A1 2.06733 0.00000 0.00000 0.00021 0.00021 2.06755 A2 2.09055 0.00000 0.00000 -0.00003 -0.00003 2.09052 A3 2.09942 0.00000 0.00000 -0.00010 -0.00010 2.09932 A4 2.06747 0.00000 0.00000 -0.00020 -0.00020 2.06727 A5 2.09053 0.00000 0.00000 0.00003 0.00003 2.09056 A6 2.09936 0.00000 0.00000 0.00009 0.00009 2.09945 A7 2.09878 0.00000 0.00000 -0.00022 -0.00022 2.09856 A8 2.08089 0.00000 0.00000 -0.00014 -0.00014 2.08075 A9 1.72718 0.00000 0.00000 0.00054 0.00054 1.72772 A10 2.01646 0.00000 0.00000 -0.00012 -0.00012 2.01634 A11 1.63569 0.00000 0.00000 0.00053 0.00053 1.63622 A12 1.73925 0.00000 0.00000 0.00001 0.00001 1.73926 A13 1.96751 0.00000 0.00000 0.00003 0.00003 1.96754 A14 1.87944 0.00000 0.00000 -0.00007 -0.00007 1.87937 A15 1.91111 -0.00001 0.00000 -0.00007 -0.00007 1.91104 A16 1.90727 0.00000 0.00000 0.00002 0.00002 1.90729 A17 1.94890 0.00000 0.00000 0.00000 0.00000 1.94890 A18 1.84423 0.00000 0.00000 0.00008 0.00008 1.84431 A19 1.96754 0.00000 0.00000 -0.00005 -0.00005 1.96749 A20 1.90728 0.00000 0.00000 -0.00001 -0.00001 1.90727 A21 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A22 1.87937 0.00000 0.00000 0.00016 0.00016 1.87953 A23 1.91111 -0.00001 0.00000 -0.00008 -0.00008 1.91103 A24 1.84427 0.00000 0.00000 -0.00006 -0.00006 1.84422 A25 2.09858 0.00000 0.00000 0.00038 0.00038 2.09896 A26 2.08082 0.00000 0.00000 0.00006 0.00006 2.08089 A27 1.72755 0.00000 0.00000 -0.00058 -0.00058 1.72697 A28 2.01637 0.00000 0.00000 0.00015 0.00015 2.01652 A29 1.63610 0.00000 0.00000 -0.00072 -0.00072 1.63538 A30 1.73927 0.00000 0.00000 -0.00004 -0.00004 1.73923 A31 2.15579 -0.00001 0.00000 0.00015 0.00015 2.15594 A32 2.15591 -0.00001 0.00000 -0.00024 -0.00025 2.15567 A33 1.92090 0.00000 0.00000 0.00000 0.00000 1.92090 A34 1.91787 0.00000 0.00000 0.00008 0.00008 1.91795 A35 1.91793 0.00000 0.00000 -0.00011 -0.00011 1.91782 A36 1.91612 0.00000 0.00000 0.00008 0.00008 1.91620 A37 1.91617 0.00000 0.00000 -0.00007 -0.00007 1.91610 A38 1.87431 0.00001 0.00000 0.00002 0.00002 1.87434 A39 1.86452 0.00000 0.00000 -0.00064 -0.00064 1.86388 A40 1.54447 0.00000 0.00000 -0.00095 -0.00095 1.54352 A41 1.86560 0.00001 0.00000 -0.00016 -0.00016 1.86544 A42 2.21829 0.00000 0.00000 0.00055 0.00055 2.21884 A43 1.90223 -0.00001 0.00000 0.00026 0.00026 1.90249 A44 1.99443 0.00000 0.00000 0.00030 0.00030 1.99473 A45 1.86411 0.00000 0.00000 0.00061 0.00061 1.86472 A46 1.54386 0.00000 0.00000 0.00090 0.00090 1.54476 A47 1.86550 0.00001 0.00000 0.00014 0.00014 1.86564 A48 2.21860 0.00000 0.00000 -0.00039 -0.00039 2.21821 A49 1.90243 -0.00001 0.00000 -0.00034 -0.00034 1.90209 A50 1.99462 0.00000 0.00000 -0.00029 -0.00029 1.99433 A51 1.05484 0.00001 0.00000 0.00034 0.00034 1.05518 A52 1.82357 0.00000 0.00000 -0.00001 -0.00001 1.82356 A53 1.82347 0.00000 0.00000 0.00030 0.00030 1.82377 A54 1.86544 0.00001 0.00000 0.00006 0.00006 1.86551 A55 1.86548 0.00000 0.00000 -0.00005 -0.00005 1.86543 D1 0.00025 0.00000 0.00000 -0.00075 -0.00075 -0.00051 D2 -2.89992 0.00000 0.00000 -0.00039 -0.00039 -2.90030 D3 2.90017 0.00000 0.00000 -0.00037 -0.00037 2.89979 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.60138 0.00000 0.00000 0.00101 0.00102 -0.60036 D6 2.99648 0.00000 0.00000 -0.00050 -0.00049 2.99598 D7 1.13884 0.00000 0.00000 -0.00011 -0.00011 1.13873 D8 2.78316 0.00000 0.00000 0.00062 0.00062 2.78378 D9 0.09783 0.00000 0.00000 -0.00089 -0.00089 0.09694 D10 -1.75981 0.00000 0.00000 -0.00050 -0.00050 -1.76031 D11 0.60081 0.00000 0.00000 0.00073 0.00073 0.60154 D12 -2.99616 0.00000 0.00000 -0.00047 -0.00047 -2.99663 D13 -1.13875 0.00000 0.00000 -0.00017 -0.00017 -1.13892 D14 -2.78348 0.00000 0.00000 0.00035 0.00035 -2.78312 D15 -0.09725 0.00000 0.00000 -0.00085 -0.00085 -0.09811 D16 1.76016 0.00000 0.00000 -0.00055 -0.00055 1.75961 D17 -0.56897 0.00000 0.00000 -0.00109 -0.00109 -0.57006 D18 1.53618 0.00000 0.00000 -0.00109 -0.00109 1.53509 D19 -2.74984 0.00000 0.00000 -0.00106 -0.00106 -2.75090 D20 3.01198 0.00000 0.00000 0.00008 0.00008 3.01205 D21 -1.16606 0.00000 0.00000 0.00008 0.00008 -1.16598 D22 0.83111 0.00000 0.00000 0.00011 0.00011 0.83121 D23 1.22219 0.00000 0.00000 -0.00018 -0.00018 1.22201 D24 -2.95585 0.00000 0.00000 -0.00018 -0.00018 -2.95602 D25 -0.95868 0.00000 0.00000 -0.00015 -0.00015 -0.95883 D26 0.98646 0.00000 0.00000 0.00014 0.00014 0.98660 D27 -1.25621 0.00000 0.00000 0.00010 0.00010 -1.25611 D28 3.02080 -0.00001 0.00000 0.00011 0.00011 3.02090 D29 -1.13275 0.00000 0.00000 0.00015 0.00015 -1.13260 D30 2.90776 0.00000 0.00000 0.00011 0.00011 2.90788 D31 0.90158 -0.00001 0.00000 0.00012 0.00012 0.90170 D32 3.11374 0.00000 0.00000 0.00015 0.00015 3.11390 D33 0.87107 0.00000 0.00000 0.00012 0.00012 0.87119 D34 -1.13511 -0.00001 0.00000 0.00012 0.00012 -1.13499 D35 -0.00043 0.00000 0.00000 0.00133 0.00133 0.00089 D36 2.08864 0.00000 0.00000 0.00149 0.00149 2.09013 D37 -2.16056 0.00001 0.00000 0.00144 0.00144 -2.15912 D38 -2.08957 0.00000 0.00000 0.00138 0.00138 -2.08820 D39 -0.00050 0.00000 0.00000 0.00154 0.00154 0.00104 D40 2.03348 0.00000 0.00000 0.00149 0.00149 2.03497 D41 2.15968 -0.00001 0.00000 0.00126 0.00126 2.16094 D42 -2.03443 0.00000 0.00000 0.00143 0.00143 -2.03301 D43 -0.00045 0.00000 0.00000 0.00138 0.00138 0.00093 D44 1.77103 0.00000 0.00000 -0.00065 -0.00065 1.77038 D45 -0.42058 0.00000 0.00000 -0.00064 -0.00064 -0.42122 D46 -2.49244 0.00000 0.00000 -0.00071 -0.00071 -2.49316 D47 0.56977 0.00000 0.00000 -0.00137 -0.00137 0.56840 D48 -3.01203 0.00000 0.00000 0.00007 0.00007 -3.01196 D49 -1.22203 0.00000 0.00000 -0.00031 -0.00031 -1.22234 D50 -1.53536 0.00000 0.00000 -0.00143 -0.00143 -1.53679 D51 1.16603 0.00000 0.00000 0.00000 0.00000 1.16603 D52 2.95603 0.00000 0.00000 -0.00038 -0.00038 2.95565 D53 2.75065 0.00000 0.00000 -0.00141 -0.00141 2.74924 D54 -0.83115 0.00000 0.00000 0.00002 0.00002 -0.83113 D55 0.95884 0.00000 0.00000 -0.00036 -0.00036 0.95849 D56 0.42126 0.00000 0.00000 -0.00144 -0.00144 0.41983 D57 -1.77038 0.00000 0.00000 -0.00134 -0.00134 -1.77172 D58 2.49316 0.00000 0.00000 -0.00146 -0.00146 2.49170 D59 -0.98655 0.00000 0.00000 0.00012 0.00012 -0.98643 D60 1.25610 0.00000 0.00000 0.00022 0.00022 1.25632 D61 -3.02090 0.00000 0.00000 0.00021 0.00021 -3.02069 D62 1.13262 0.00000 0.00000 0.00025 0.00025 1.13287 D63 -2.90792 0.00001 0.00000 0.00035 0.00035 -2.90757 D64 -0.90174 0.00001 0.00000 0.00034 0.00034 -0.90139 D65 -3.11387 0.00000 0.00000 0.00023 0.00023 -3.11364 D66 -0.87123 0.00000 0.00000 0.00034 0.00034 -0.87089 D67 1.13496 0.00001 0.00000 0.00033 0.00033 1.13529 D68 -0.45515 0.00000 0.00000 0.00085 0.00085 -0.45430 D69 1.26655 0.00000 0.00000 0.00126 0.00126 1.26781 D70 0.45485 0.00000 0.00000 0.00007 0.00007 0.45492 D71 -1.26703 0.00000 0.00000 0.00018 0.00018 -1.26685 D72 2.59500 0.00000 0.00000 -0.00033 -0.00033 2.59467 D73 -2.59491 0.00000 0.00000 0.00008 0.00008 -2.59483 D74 -1.57604 -0.00001 0.00000 -0.00018 -0.00018 -1.57622 D75 -0.48276 0.00000 0.00000 0.00023 0.00023 -0.48254 D76 0.48275 0.00000 0.00000 -0.00017 -0.00017 0.48258 D77 1.57602 0.00001 0.00000 0.00024 0.00024 1.57626 D78 1.92805 0.00000 0.00000 -0.00055 -0.00055 1.92749 D79 -2.24012 0.00000 0.00000 -0.00046 -0.00046 -2.24057 D80 -0.15758 0.00000 0.00000 -0.00048 -0.00048 -0.15807 D81 -1.92785 0.00000 0.00000 -0.00004 -0.00004 -1.92789 D82 2.24024 0.00000 0.00000 0.00008 0.00008 2.24032 D83 0.15774 0.00000 0.00000 0.00001 0.00001 0.15775 D84 0.00002 0.00000 0.00000 -0.00006 -0.00006 -0.00004 D85 1.76532 0.00000 0.00000 0.00146 0.00146 1.76678 D86 -2.00963 -0.00001 0.00000 -0.00037 -0.00037 -2.01000 D87 -1.76629 0.00000 0.00000 0.00149 0.00149 -1.76480 D88 -0.00099 0.00001 0.00000 0.00302 0.00302 0.00203 D89 2.50724 0.00000 0.00000 0.00118 0.00118 2.50842 D90 2.00991 0.00000 0.00000 -0.00046 -0.00046 2.00945 D91 -2.50798 0.00001 0.00000 0.00106 0.00106 -2.50691 D92 0.00025 0.00000 0.00000 -0.00077 -0.00077 -0.00051 D93 1.91051 0.00000 0.00000 -0.00024 -0.00024 1.91026 D94 -0.09868 0.00000 0.00000 0.00046 0.00046 -0.09822 D95 -2.69492 0.00000 0.00000 -0.00131 -0.00131 -2.69624 D96 -1.91048 0.00000 0.00000 0.00015 0.00015 -1.91033 D97 0.09827 0.00000 0.00000 0.00077 0.00077 0.09904 D98 2.69563 -0.00001 0.00000 -0.00085 -0.00085 2.69478 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001779 0.001800 YES RMS Displacement 0.000429 0.001200 YES Predicted change in Energy=-5.542608D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3867 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0883 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3866 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0883 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5151 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0891 -DE/DX = 0.0 ! ! R8 R(3,17) 2.316 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5582 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0989 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0955 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5151 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0989 -DE/DX = 0.0 ! ! R14 R(5,13) 1.0955 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0891 -DE/DX = 0.0 ! ! R16 R(6,16) 2.315 -DE/DX = 0.0 ! ! R17 R(13,18) 2.3515 -DE/DX = 0.0 ! ! R18 R(14,18) 2.3514 -DE/DX = 0.0 ! ! R19 R(15,18) 1.0987 -DE/DX = 0.0 ! ! R20 R(15,21) 1.098 -DE/DX = 0.0 ! ! R21 R(15,22) 1.4245 -DE/DX = 0.0 ! ! R22 R(15,23) 1.4245 -DE/DX = 0.0 ! ! R23 R(16,17) 1.3892 -DE/DX = 0.0 ! ! R24 R(16,19) 1.0773 -DE/DX = 0.0 ! ! R25 R(16,23) 1.393 -DE/DX = 0.0 ! ! R26 R(17,20) 1.0773 -DE/DX = 0.0 ! ! R27 R(17,22) 1.3929 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.4495 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7798 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.2878 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.4573 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.7786 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.2843 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2511 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.2263 -DE/DX = 0.0 ! ! A9 A(2,3,17) 98.9603 -DE/DX = 0.0 ! ! A10 A(4,3,9) 115.5347 -DE/DX = 0.0 ! ! A11 A(4,3,17) 93.7182 -DE/DX = 0.0 ! ! A12 A(9,3,17) 99.6518 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.7302 -DE/DX = 0.0 ! ! A14 A(3,4,10) 107.684 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.4983 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.2785 -DE/DX = 0.0 ! ! A17 A(5,4,14) 111.6637 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.6664 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.7317 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.2791 -DE/DX = 0.0 ! ! A21 A(4,5,13) 111.6629 -DE/DX = 0.0 ! ! A22 A(6,5,11) 107.6798 -DE/DX = 0.0 ! ! A23 A(6,5,13) 109.4986 -DE/DX = 0.0 ! ! A24 A(11,5,13) 105.669 -DE/DX = 0.0 ! ! A25 A(1,6,5) 120.2398 -DE/DX = 0.0 ! ! A26 A(1,6,12) 119.2225 -DE/DX = 0.0 ! ! A27 A(1,6,16) 98.9814 -DE/DX = 0.0 ! ! A28 A(5,6,12) 115.5296 -DE/DX = 0.0 ! ! A29 A(5,6,16) 93.7417 -DE/DX = 0.0 ! ! A30 A(12,6,16) 99.6527 -DE/DX = 0.0 ! ! A31 A(5,13,18) 123.5177 -DE/DX = 0.0 ! ! A32 A(4,14,18) 123.5246 -DE/DX = 0.0 ! ! A33 A(18,15,21) 110.0596 -DE/DX = 0.0 ! ! A34 A(18,15,22) 109.8858 -DE/DX = 0.0 ! ! A35 A(18,15,23) 109.8893 -DE/DX = 0.0 ! ! A36 A(21,15,22) 109.7858 -DE/DX = 0.0 ! ! A37 A(21,15,23) 109.7886 -DE/DX = 0.0 ! ! A38 A(22,15,23) 107.3902 -DE/DX = 0.0 ! ! A39 A(6,16,17) 106.829 -DE/DX = 0.0 ! ! A40 A(6,16,19) 88.4918 -DE/DX = 0.0 ! ! A41 A(6,16,23) 106.8912 -DE/DX = 0.0 ! ! A42 A(17,16,19) 127.0988 -DE/DX = 0.0 ! ! A43 A(17,16,23) 108.9898 -DE/DX = 0.0 ! ! A44 A(19,16,23) 114.2723 -DE/DX = 0.0 ! ! A45 A(3,17,16) 106.8055 -DE/DX = 0.0 ! ! A46 A(3,17,20) 88.4569 -DE/DX = 0.0 ! ! A47 A(3,17,22) 106.8856 -DE/DX = 0.0 ! ! A48 A(16,17,20) 127.1166 -DE/DX = 0.0 ! ! A49 A(16,17,22) 109.0011 -DE/DX = 0.0 ! ! A50 A(20,17,22) 114.2835 -DE/DX = 0.0 ! ! A51 A(13,18,14) 60.4379 -DE/DX = 0.0 ! ! A52 A(13,18,15) 104.4831 -DE/DX = 0.0 ! ! A53 A(14,18,15) 104.4772 -DE/DX = 0.0 ! ! A54 A(15,22,17) 106.882 -DE/DX = 0.0 ! ! A55 A(15,23,16) 106.8841 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0142 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -166.1529 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 166.1672 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -34.4565 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 171.6855 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 65.2506 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 159.4631 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 5.605 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.8299 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 34.4237 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -171.6672 -DE/DX = 0.0 ! ! D13 D(1,2,3,17) -65.2454 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -159.4814 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -5.5722 -DE/DX = 0.0 ! ! D16 D(8,2,3,17) 100.8495 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -32.5995 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 88.0167 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -157.5543 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) 172.5737 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -66.8102 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 47.6189 -DE/DX = 0.0 ! ! D23 D(17,3,4,5) 70.0264 -DE/DX = 0.0 ! ! D24 D(17,3,4,10) -169.3575 -DE/DX = 0.0 ! ! D25 D(17,3,4,14) -54.9284 -DE/DX = 0.0 ! ! D26 D(2,3,17,16) 56.5201 -DE/DX = 0.0 ! ! D27 D(2,3,17,20) -71.9754 -DE/DX = 0.0 ! ! D28 D(2,3,17,22) 173.0788 -DE/DX = 0.0 ! ! D29 D(4,3,17,16) -64.9019 -DE/DX = 0.0 ! ! D30 D(4,3,17,20) 166.6026 -DE/DX = 0.0 ! ! D31 D(4,3,17,22) 51.6568 -DE/DX = 0.0 ! ! D32 D(9,3,17,16) 178.4043 -DE/DX = 0.0 ! ! D33 D(9,3,17,20) 49.9088 -DE/DX = 0.0 ! ! D34 D(9,3,17,22) -65.0369 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -0.0248 -DE/DX = 0.0 ! ! D36 D(3,4,5,11) 119.6701 -DE/DX = 0.0 ! ! D37 D(3,4,5,13) -123.7911 -DE/DX = 0.0 ! ! D38 D(10,4,5,6) -119.7237 -DE/DX = 0.0 ! ! D39 D(10,4,5,11) -0.0288 -DE/DX = 0.0 ! ! D40 D(10,4,5,13) 116.51 -DE/DX = 0.0 ! ! D41 D(14,4,5,6) 123.7406 -DE/DX = 0.0 ! ! D42 D(14,4,5,11) -116.5645 -DE/DX = 0.0 ! ! D43 D(14,4,5,13) -0.0257 -DE/DX = 0.0 ! ! D44 D(3,4,14,18) 101.4726 -DE/DX = 0.0 ! ! D45 D(5,4,14,18) -24.0976 -DE/DX = 0.0 ! ! D46 D(10,4,14,18) -142.8066 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 32.6455 -DE/DX = 0.0 ! ! D48 D(4,5,6,12) -172.5766 -DE/DX = 0.0 ! ! D49 D(4,5,6,16) -70.0173 -DE/DX = 0.0 ! ! D50 D(11,5,6,1) -87.9695 -DE/DX = 0.0 ! ! D51 D(11,5,6,12) 66.8085 -DE/DX = 0.0 ! ! D52 D(11,5,6,16) 169.3678 -DE/DX = 0.0 ! ! D53 D(13,5,6,1) 157.6005 -DE/DX = 0.0 ! ! D54 D(13,5,6,12) -47.6216 -DE/DX = 0.0 ! ! D55 D(13,5,6,16) 54.9377 -DE/DX = 0.0 ! ! D56 D(4,5,13,18) 24.1366 -DE/DX = 0.0 ! ! D57 D(6,5,13,18) -101.4352 -DE/DX = 0.0 ! ! D58 D(11,5,13,18) 142.8474 -DE/DX = 0.0 ! ! D59 D(1,6,16,17) -56.5251 -DE/DX = 0.0 ! ! D60 D(1,6,16,19) 71.9691 -DE/DX = 0.0 ! ! D61 D(1,6,16,23) -173.085 -DE/DX = 0.0 ! ! D62 D(5,6,16,17) 64.8943 -DE/DX = 0.0 ! ! D63 D(5,6,16,19) -166.6115 -DE/DX = 0.0 ! ! D64 D(5,6,16,23) -51.6657 -DE/DX = 0.0 ! ! D65 D(12,6,16,17) -178.4118 -DE/DX = 0.0 ! ! D66 D(12,6,16,19) -49.9176 -DE/DX = 0.0 ! ! D67 D(12,6,16,23) 65.0282 -DE/DX = 0.0 ! ! D68 D(5,13,18,14) -26.0782 -DE/DX = 0.0 ! ! D69 D(5,13,18,15) 72.568 -DE/DX = 0.0 ! ! D70 D(4,14,18,13) 26.061 -DE/DX = 0.0 ! ! D71 D(4,14,18,15) -72.5952 -DE/DX = 0.0 ! ! D72 D(21,15,18,13) 148.6824 -DE/DX = 0.0 ! ! D73 D(21,15,18,14) -148.6775 -DE/DX = 0.0 ! ! D74 D(22,15,18,13) -90.3004 -DE/DX = 0.0 ! ! D75 D(22,15,18,14) -27.6603 -DE/DX = 0.0 ! ! D76 D(23,15,18,13) 27.6595 -DE/DX = 0.0 ! ! D77 D(23,15,18,14) 90.2996 -DE/DX = 0.0 ! ! D78 D(18,15,22,17) 110.469 -DE/DX = 0.0 ! ! D79 D(21,15,22,17) -128.3492 -DE/DX = 0.0 ! ! D80 D(23,15,22,17) -9.0289 -DE/DX = 0.0 ! ! D81 D(18,15,23,16) -110.4579 -DE/DX = 0.0 ! ! D82 D(21,15,23,16) 128.3563 -DE/DX = 0.0 ! ! D83 D(22,15,23,16) 9.0378 -DE/DX = 0.0 ! ! D84 D(6,16,17,3) 0.0013 -DE/DX = 0.0 ! ! D85 D(6,16,17,20) 101.1455 -DE/DX = 0.0 ! ! D86 D(6,16,17,22) -115.1434 -DE/DX = 0.0 ! ! D87 D(19,16,17,3) -101.2009 -DE/DX = 0.0 ! ! D88 D(19,16,17,20) -0.0567 -DE/DX = 0.0 ! ! D89 D(19,16,17,22) 143.6544 -DE/DX = 0.0 ! ! D90 D(23,16,17,3) 115.1593 -DE/DX = 0.0 ! ! D91 D(23,16,17,20) -143.6965 -DE/DX = 0.0 ! ! D92 D(23,16,17,22) 0.0146 -DE/DX = 0.0 ! ! D93 D(6,16,23,15) 109.4639 -DE/DX = 0.0 ! ! D94 D(17,16,23,15) -5.6538 -DE/DX = 0.0 ! ! D95 D(19,16,23,15) -154.4077 -DE/DX = 0.0 ! ! D96 D(3,17,22,15) -109.4625 -DE/DX = 0.0 ! ! D97 D(16,17,22,15) 5.6306 -DE/DX = 0.0 ! ! D98 D(20,17,22,15) 154.4482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399855 0.375596 0.045314 2 6 0 -0.399852 1.783352 0.045755 3 6 0 -1.341990 2.443829 0.819565 4 6 0 -1.788679 1.857989 2.143484 5 6 0 -1.788533 0.299830 2.143039 6 6 0 -1.342298 -0.285222 0.818568 7 1 0 0.165668 -0.164690 -0.711430 8 1 0 0.165682 2.324092 -0.710666 9 1 0 -1.444387 3.524007 0.725760 10 1 0 -1.099271 2.220644 2.918577 11 1 0 -1.098674 -0.063145 2.917570 12 1 0 -1.444531 -1.365381 0.724326 13 1 0 -2.771281 -0.104750 2.408960 14 1 0 -2.771628 2.262249 2.409197 15 6 0 -4.950062 1.078719 1.037461 16 6 0 -3.257839 0.384653 -0.295530 17 6 0 -3.258225 1.773869 -0.295309 18 1 0 -4.783178 1.078522 2.123371 19 1 0 -2.978125 -0.264949 -1.108129 20 1 0 -2.978141 2.424136 -1.107216 21 1 0 -6.026693 1.078658 0.821886 22 8 0 -4.341496 2.226948 0.453902 23 8 0 -4.341203 -0.069040 0.453368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400973 1.386592 0.000000 4 C 2.920382 2.516919 1.515092 0.000000 5 C 2.516866 2.920252 2.558851 1.558158 0.000000 6 C 1.386651 2.400926 2.729052 2.558908 1.515135 7 H 1.088296 2.165181 3.379549 4.007647 3.490369 8 H 2.165173 1.088302 2.151515 3.490409 4.007521 9 H 3.386228 2.140873 1.089067 2.214519 3.538704 10 H 3.485544 2.988899 2.124753 1.098896 2.183132 11 H 2.988426 3.485001 3.278071 2.183134 1.098888 12 H 2.140888 3.386197 3.811780 3.538722 2.214500 13 H 3.382486 3.843611 3.326305 2.210956 1.095534 14 H 3.843528 3.382384 2.145639 1.095545 2.210974 15 C 4.709896 4.710032 3.863831 3.438733 3.438639 16 C 2.878250 3.200144 3.025578 3.205922 2.848276 17 C 3.200229 2.878664 2.315976 2.848570 3.205983 18 H 4.901627 4.901716 3.925016 3.094349 3.094293 19 H 2.896240 3.489195 3.705458 4.061358 3.507735 20 H 3.488897 2.896121 2.527817 3.507477 4.061035 21 H 5.723519 5.723663 4.879564 4.507187 4.507108 22 O 4.373897 3.987470 3.029485 3.083454 3.617262 23 O 3.987284 4.373986 3.929872 3.617362 3.083371 6 7 8 9 10 6 C 0.000000 7 H 2.151601 0.000000 8 H 3.379509 2.488782 0.000000 9 H 3.811727 4.273672 2.468894 0.000000 10 H 3.278485 4.524029 3.844764 2.574161 0.000000 11 H 2.124730 3.844283 4.523450 4.217962 2.283789 12 H 1.089071 2.468966 4.273663 4.889387 4.218236 13 H 2.145672 4.285569 4.925149 4.214461 2.909086 14 H 3.326063 4.925044 4.285459 2.487480 1.748708 15 C 3.863187 5.547557 5.547769 4.285598 4.435221 16 C 2.315004 3.492155 3.956546 3.766588 4.284946 17 C 3.025121 3.956540 3.492621 2.719480 3.897403 18 H 3.924534 5.837187 5.837331 4.368208 3.938015 19 H 2.527550 3.170309 4.092021 4.480144 5.091427 20 H 3.704761 4.091723 3.170312 2.630954 4.447311 21 H 4.878908 6.499409 6.499641 5.194853 5.475375 22 O 3.929271 5.233780 4.656212 3.185829 4.072675 23 O 3.028785 4.655941 5.233934 4.623389 4.672261 11 12 13 14 15 11 H 0.000000 12 H 2.574054 0.000000 13 H 1.748723 2.487459 0.000000 14 H 2.909412 4.214223 2.366999 0.000000 15 C 4.435297 4.284907 2.833495 2.833368 0.000000 16 C 3.896990 2.718604 2.791150 3.328260 2.263231 17 C 4.284959 3.766169 3.328573 2.790993 2.263145 18 H 3.938239 4.367671 2.351472 2.351433 1.098659 19 H 4.447394 2.630732 3.526807 4.336007 3.208978 20 H 5.090960 4.479614 4.336076 3.526190 3.209091 21 H 5.475489 5.194136 3.810113 3.809973 1.098001 22 O 4.672267 4.622808 3.424126 2.507769 1.424543 23 O 4.072630 3.185063 2.508041 3.423994 1.424509 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942652 2.942619 0.000000 19 H 1.077283 2.212671 3.937731 0.000000 20 H 2.212817 1.077259 3.937707 2.689085 0.000000 21 H 3.065423 3.065267 1.800054 3.850195 3.850380 22 O 2.264953 1.392865 2.073908 3.241646 2.081997 23 O 1.392970 2.264879 2.073922 2.081979 3.241804 21 22 23 21 H 0.000000 22 O 2.072166 0.000000 23 O 2.072171 2.295988 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 2.109435 -0.704351 -0.726591 2 6 0 2.109697 0.703406 -0.727033 3 6 0 1.194399 1.364545 0.077802 4 6 0 0.792665 0.779613 1.416446 5 6 0 0.792527 -0.778546 1.416972 6 6 0 1.193585 -1.364506 0.078527 7 1 0 2.648932 -1.245215 -1.501701 8 1 0 2.649403 1.243566 -1.502497 9 1 0 1.089073 2.444684 -0.013160 10 1 0 1.507971 1.142614 2.167538 11 1 0 1.508138 -1.141175 2.167942 12 1 0 1.088034 -2.444703 -0.011526 13 1 0 -0.180730 -1.182770 1.716251 14 1 0 -0.180659 1.184229 1.715016 15 6 0 -2.404470 0.000271 0.418527 16 6 0 -0.758444 -0.694950 -0.970531 17 6 0 -0.758582 0.694266 -0.971168 18 1 0 -2.200934 0.000715 1.498167 19 1 0 -0.506502 -1.345110 -1.791724 20 1 0 -0.506021 1.343975 -1.792495 21 1 0 -3.487779 0.000285 0.239508 22 8 0 -1.815801 1.148020 -0.186011 23 8 0 -1.815924 -1.147968 -0.185116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126929 0.9486269 ********************************************************************** 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 -- -19.17685 -19.17681 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17681 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00046 -0.00108 0.00019 0.00041 -0.00110 7 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 8 3PY 0.00025 -0.00008 0.00025 -0.00017 -0.00035 9 3PZ 0.00016 -0.00023 0.00019 -0.00006 -0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 13 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 17 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 21 3S -0.00112 0.00034 0.00019 0.00040 0.00110 22 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 23 3PY 0.00011 -0.00024 -0.00025 0.00017 -0.00035 24 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 26 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 27 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 29 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 31 3 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 32 2S -0.00015 0.00003 0.00012 -0.00041 0.00085 33 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00110 -0.00035 -0.00079 0.00150 -0.00368 37 3PX 0.00008 0.00010 0.00019 -0.00090 0.00075 38 3PY -0.00044 0.00020 0.00067 -0.00037 0.00137 39 3PZ -0.00015 -0.00019 -0.00037 0.00000 0.00002 40 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 48 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 49 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 50 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 51 3S -0.00005 0.00049 0.00051 -0.00023 -0.00029 52 3PX -0.00011 -0.00006 -0.00001 -0.00055 0.00141 53 3PY 0.00019 -0.00006 0.00001 -0.00019 0.00084 54 3PZ 0.00039 -0.00024 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 60 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 61 5 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 62 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 63 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 64 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 65 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 66 3S 0.00050 0.00000 0.00051 -0.00023 0.00028 67 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 68 3PY 0.00008 -0.00018 -0.00001 0.00018 0.00084 69 3PZ -0.00028 0.00036 -0.00041 -0.00026 -0.00056 70 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 71 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 75 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 76 6 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00023 77 2S 0.00004 -0.00014 0.00012 -0.00041 -0.00085 78 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 81 3S -0.00047 0.00105 -0.00079 0.00147 0.00369 82 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 83 3PY -0.00025 0.00042 -0.00067 0.00036 0.00137 84 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 85 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 86 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 88 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 89 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 90 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 92 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 94 2S -0.00007 0.00008 0.00012 -0.00020 0.00028 95 9 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 96 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 97 10 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 98 2S -0.00011 0.00006 0.00012 0.00049 -0.00082 99 11 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 100 2S 0.00007 -0.00011 0.00012 0.00048 0.00083 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 103 13 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 104 2S 0.00001 -0.00045 0.00010 -0.00027 -0.00023 105 14 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 106 2S -0.00044 -0.00003 0.00010 -0.00027 0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY 0.00031 -0.00028 0.00000 0.00000 0.00008 111 2PZ -0.00014 -0.00015 -0.00066 -0.00010 0.00000 112 3S -0.00191 -0.00213 -0.01350 0.00274 0.00001 113 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 114 3PY -0.00085 0.00076 0.00000 0.00000 0.00025 115 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 119 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 120 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ -0.00012 0.00011 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.69909 0.70530 123 2S 0.00004 0.00031 -0.00038 0.03445 0.03575 124 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 125 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 126 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 127 3S 0.00040 -0.00222 0.00089 -0.00708 -0.01902 128 3PX -0.00045 0.00101 -0.00066 -0.00005 0.00024 129 3PY 0.00002 0.00064 0.00057 0.00049 -0.00480 130 3PZ 0.00047 -0.00084 0.00080 -0.00079 -0.00265 131 4XX -0.00004 0.00012 0.00007 -0.00636 -0.00614 132 4YY -0.00011 0.00010 -0.00003 -0.00642 -0.00592 133 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 134 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 135 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 136 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 137 17 C 1S 0.00001 -0.00001 -0.00012 0.70496 -0.69943 138 2S 0.00030 0.00008 -0.00038 0.03475 -0.03546 139 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 140 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 141 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00066 142 3S -0.00225 0.00015 0.00089 -0.00723 0.01896 143 3PX 0.00105 -0.00034 -0.00066 -0.00005 -0.00024 144 3PY -0.00064 -0.00009 -0.00057 -0.00045 -0.00480 145 3PZ -0.00089 0.00038 0.00081 -0.00081 0.00264 146 4XX 0.00012 -0.00003 0.00007 -0.00642 0.00609 147 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 148 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 149 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 150 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 151 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 152 18 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 153 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 154 19 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 155 2S 0.00011 0.00004 0.00039 0.00139 0.00071 156 20 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 157 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 159 2S 0.00009 0.00010 0.00240 0.00015 0.00000 160 22 O 1S 0.99123 0.05400 -0.00007 -0.00003 0.00014 161 2S 0.02569 0.00146 0.00001 0.00009 0.00035 162 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 163 2PY -0.00088 -0.00003 0.00000 -0.00004 -0.00003 164 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 165 3S 0.01319 0.00053 0.00114 0.00002 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-0.043961 -0.031228 -0.023518 0.553293 2 C 0.509959 4.906124 0.553450 -0.023530 -0.031231 -0.043938 3 C -0.043961 0.553450 4.999227 0.374499 -0.033029 -0.022705 4 C -0.031228 -0.023530 0.374499 5.060536 0.333676 -0.033024 5 C -0.023518 -0.031231 -0.033029 0.333676 5.060559 0.374467 6 C 0.553293 -0.043938 -0.022705 -0.033024 0.374467 4.999354 7 H 0.367135 -0.051743 0.006076 -0.000155 0.005697 -0.052128 8 H -0.051755 0.367128 -0.052126 0.005698 -0.000156 0.006077 9 H 0.007378 -0.042415 0.361917 -0.051200 0.005215 0.000137 10 H 0.001687 -0.005862 -0.039442 0.375832 -0.034067 0.002387 11 H -0.005871 0.001690 0.002381 -0.034059 0.375823 -0.039438 12 H -0.042416 0.007380 0.000137 0.005215 -0.051195 0.361913 13 H 0.003496 0.001073 0.001390 -0.027676 0.352757 -0.033809 14 H 0.001074 0.003492 -0.033806 0.352745 -0.027671 0.001386 15 C -0.000126 -0.000126 0.000261 -0.000445 -0.000444 0.000261 16 C -0.016949 -0.022826 -0.006321 -0.014410 -0.004143 0.109756 17 C -0.022851 -0.016855 0.109643 -0.004104 -0.014429 -0.006328 18 H -0.000062 -0.000061 0.000712 0.000523 0.000521 0.000714 19 H -0.004216 0.002106 0.001042 0.000286 0.000464 -0.018663 20 H 0.002109 -0.004214 -0.018618 0.000460 0.000286 0.001041 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000474 0.000579 -0.010796 -0.004495 0.000322 -0.000389 23 O 0.000581 0.000474 -0.000388 0.000319 -0.004490 -0.010805 7 8 9 10 11 12 1 C 0.367135 -0.051755 0.007378 0.001687 -0.005871 -0.042416 2 C -0.051743 0.367128 -0.042415 -0.005862 0.001690 0.007380 3 C 0.006076 -0.052126 0.361917 -0.039442 0.002381 0.000137 4 C -0.000155 0.005698 -0.051200 0.375832 -0.034059 0.005215 5 C 0.005697 -0.000156 0.005215 -0.034067 0.375823 -0.051195 6 C -0.052128 0.006077 0.000137 0.002387 -0.039438 0.361913 7 H 0.624210 -0.007408 -0.000145 -0.000001 -0.000050 -0.007993 8 H -0.007408 0.624223 -0.007994 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007994 0.613629 -0.000656 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000656 0.602113 -0.012450 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012450 0.602100 -0.000656 12 H -0.007993 -0.000145 -0.000004 -0.000112 -0.000656 0.613631 13 H -0.000199 0.000017 -0.000156 0.004405 -0.042567 -0.000667 14 H 0.000017 -0.000199 -0.000666 -0.042578 0.004406 -0.000156 15 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 16 C 0.000631 -0.000074 0.001098 0.000341 0.002066 -0.008915 17 C -0.000075 0.000632 -0.008899 0.002063 0.000341 0.001102 18 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 19 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000382 20 H 0.000020 0.000297 -0.000378 -0.000059 0.000003 -0.000034 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 22 O 0.000001 -0.000014 0.000523 0.000029 -0.000028 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000524 13 14 15 16 17 18 1 C 0.003496 0.001074 -0.000126 -0.016949 -0.022851 -0.000062 2 C 0.001073 0.003492 -0.000126 -0.022826 -0.016855 -0.000061 3 C 0.001390 -0.033806 0.000261 -0.006321 0.109643 0.000712 4 C -0.027676 0.352745 -0.000445 -0.014410 -0.004104 0.000523 5 C 0.352757 -0.027671 -0.000444 -0.004143 -0.014429 0.000521 6 C -0.033809 0.001386 0.000261 0.109756 -0.006328 0.000714 7 H -0.000199 0.000017 0.000000 0.000631 -0.000075 0.000000 8 H 0.000017 -0.000199 0.000000 -0.000074 0.000632 0.000000 9 H -0.000156 -0.000666 -0.000038 0.001098 -0.008899 0.000009 10 H 0.004405 -0.042578 -0.000014 0.000341 0.002063 0.000088 11 H -0.042567 0.004406 -0.000014 0.002066 0.000341 0.000088 12 H -0.000667 -0.000156 -0.000038 -0.008915 0.001102 0.000009 13 H 0.605933 -0.012410 -0.000289 -0.010492 0.000554 -0.001797 14 H -0.012410 0.605952 -0.000290 0.000554 -0.010510 -0.001800 15 C -0.000289 -0.000290 4.669086 -0.058174 -0.058167 0.360630 16 C -0.010492 0.000554 -0.058174 4.923767 0.490187 0.004882 17 C 0.000554 -0.010510 -0.058167 0.490187 4.923656 0.004887 18 H -0.001797 -0.001800 0.360630 0.004882 0.004887 0.665393 19 H 0.000522 -0.000050 0.005647 0.381024 -0.042179 -0.000394 20 H -0.000050 0.000522 0.005649 -0.042183 0.381021 -0.000393 21 H 0.000258 0.000259 0.366199 0.003982 0.003979 -0.072749 22 O 0.000123 0.013078 0.255611 -0.039162 0.230657 -0.050902 23 O 0.013064 0.000123 0.255658 0.230601 -0.039160 -0.050903 19 20 21 22 23 1 C -0.004216 0.002109 0.000006 0.000474 0.000581 2 C 0.002106 -0.004214 0.000006 0.000579 0.000474 3 C 0.001042 -0.018618 -0.000074 -0.010796 -0.000388 4 C 0.000286 0.000460 0.000065 -0.004495 0.000319 5 C 0.000464 0.000286 0.000065 0.000322 -0.004490 6 C -0.018663 0.001041 -0.000074 -0.000389 -0.010805 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000297 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000378 0.000000 0.000523 -0.000011 10 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 11 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 12 H -0.000382 -0.000034 0.000000 -0.000011 0.000524 13 H 0.000522 -0.000050 0.000258 0.000123 0.013064 14 H -0.000050 0.000522 0.000259 0.013078 0.000123 15 C 0.005647 0.005649 0.366199 0.255611 0.255658 16 C 0.381024 -0.042183 0.003982 -0.039162 0.230601 17 C -0.042179 0.381021 0.003979 0.230657 -0.039160 18 H -0.000394 -0.000393 -0.072749 -0.050902 -0.050903 19 H 0.540759 -0.000192 0.000082 0.002500 -0.036736 20 H -0.000192 0.540687 0.000081 -0.036731 0.002501 21 H 0.000082 0.000081 0.618344 -0.035477 -0.035481 22 O 0.002500 -0.036731 -0.035477 8.190550 -0.042474 23 O -0.036736 0.002501 -0.035481 -0.042474 8.190643 Mulliken charges: 1 1 C -0.110664 2 C -0.110658 3 C -0.149471 4 C -0.285528 5 C -0.285480 6 C -0.149484 7 H 0.115824 8 H 0.115828 9 H 0.122801 10 H 0.146374 11 H 0.146379 12 H 0.122812 13 H 0.146519 14 H 0.146529 15 C 0.199162 16 C 0.074760 17 C 0.074833 18 H 0.140605 19 H 0.168152 20 H 0.168173 21 H 0.150532 22 O -0.473969 23 O -0.474029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005160 2 C 0.005170 3 C -0.026670 4 C 0.007375 5 C 0.007417 6 C -0.026672 15 C 0.490299 16 C 0.242912 17 C 0.243006 22 O -0.473969 23 O -0.474029 Electronic spatial extent (au): = 1462.9385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0039 ZZZ= -4.5866 XYY= 4.5873 XXY= 0.0061 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0022 YYZ= -4.6288 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4027 YYYY= -454.0308 ZZZZ= -400.8071 XXXY= -0.0146 XXXZ= -25.2339 YYYX= 0.0009 YYYZ= 0.0013 ZZZX= 1.4104 ZZZY= -0.0090 XXYY= -270.3244 XXZZ= -230.4657 YYZZ= -137.0199 XXYZ= 0.0090 YYXZ= -2.4750 ZZXY= 0.0024 N-N= 6.505225637367D+02 E-N=-2.466013701120D+03 KE= 4.958562939349D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176852 29.026249 2 O -19.176815 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186437 15.889412 7 O -10.186410 15.885105 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885788 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733689 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895178 19 O -0.614510 1.756408 20 O -0.603977 1.457276 21 O -0.584675 1.408520 22 O -0.532357 1.336070 23 O -0.511507 1.178772 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573935 27 O -0.443555 1.142215 28 O -0.441062 1.574492 29 O -0.405576 1.357473 30 O -0.397902 1.212947 31 O -0.389630 1.719088 32 O -0.384144 1.292308 33 O -0.373262 1.574602 34 O -0.355250 2.367397 35 O -0.348812 1.413685 36 O -0.328576 1.796832 37 O -0.319424 1.469870 38 O -0.317078 1.391341 39 O -0.286252 1.368570 40 O -0.198000 1.279614 41 O -0.185601 1.798680 42 V -0.006977 1.479623 43 V 0.010181 1.673664 44 V 0.083769 0.939868 45 V 0.112318 0.984330 46 V 0.119120 1.771720 47 V 0.122466 1.841608 48 V 0.123158 1.000170 49 V 0.135169 1.073539 50 V 0.144246 1.535749 51 V 0.145263 1.041256 52 V 0.163925 1.653014 53 V 0.171448 1.388953 54 V 0.177644 1.367545 55 V 0.192704 1.270969 56 V 0.197720 2.353031 57 V 0.203004 1.219677 58 V 0.228813 1.314964 59 V 0.236115 1.143404 60 V 0.242695 1.411904 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752505 65 V 0.370111 2.525423 66 V 0.432155 1.929602 67 V 0.473978 1.814192 68 V 0.477944 1.842596 69 V 0.491399 1.615896 70 V 0.508272 2.036054 71 V 0.523157 2.095912 72 V 0.546506 2.522678 73 V 0.547872 1.755733 74 V 0.548669 2.108030 75 V 0.568897 2.371408 76 V 0.579354 2.171802 77 V 0.607446 2.323648 78 V 0.613359 1.951017 79 V 0.618222 1.942370 80 V 0.636317 2.359063 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399729 84 V 0.722948 2.418594 85 V 0.740950 2.512551 86 V 0.751916 2.579602 87 V 0.775339 2.173974 88 V 0.795757 2.393437 89 V 0.798762 2.614819 90 V 0.810661 2.533640 91 V 0.828479 2.500892 92 V 0.841992 2.285381 93 V 0.854436 2.766166 94 V 0.864519 2.706302 95 V 0.880619 2.597235 96 V 0.884471 2.489037 97 V 0.885197 2.711064 98 V 0.887091 2.868003 99 V 0.898057 2.577374 100 V 0.913801 2.700590 101 V 0.937175 2.656077 102 V 0.940278 2.589278 103 V 0.951221 2.714833 104 V 1.007968 2.256236 105 V 1.014398 2.335444 106 V 1.022973 2.836241 107 V 1.027191 2.465838 108 V 1.092045 3.076246 109 V 1.099176 2.655353 110 V 1.114143 2.822306 111 V 1.149190 2.615968 112 V 1.151808 2.999925 113 V 1.189377 2.470829 114 V 1.204061 2.547916 115 V 1.251298 2.394833 116 V 1.264444 2.522737 117 V 1.367271 2.620186 118 V 1.370430 2.851944 119 V 1.398344 2.557563 120 V 1.427159 2.655804 121 V 1.432168 2.569783 122 V 1.438605 2.643330 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731790 126 V 1.585304 2.729158 127 V 1.639971 2.848225 128 V 1.661073 2.867750 129 V 1.720400 2.847931 130 V 1.723417 2.955678 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859997 3.080301 135 V 1.877739 3.223170 136 V 1.885291 3.368954 137 V 1.908433 3.243741 138 V 1.935588 3.247648 139 V 1.958243 3.420395 140 V 1.976491 3.549542 141 V 1.978280 3.713111 142 V 1.981006 3.536761 143 V 2.000548 3.502656 144 V 2.019345 3.666118 145 V 2.041526 3.521305 146 V 2.088855 3.490862 147 V 2.120258 3.689687 148 V 2.140780 3.517663 149 V 2.160266 3.640910 150 V 2.230028 3.505795 151 V 2.254890 3.549557 152 V 2.262094 3.557705 153 V 2.279786 3.600078 154 V 2.291938 3.680180 155 V 2.309522 3.817476 156 V 2.318515 3.601869 157 V 2.371180 3.779065 158 V 2.401492 3.844876 159 V 2.434364 3.875187 160 V 2.448046 3.771087 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522274 3.909372 164 V 2.545401 4.007235 165 V 2.598869 4.362495 166 V 2.627361 4.427675 167 V 2.645162 4.262089 168 V 2.675716 4.223319 169 V 2.692961 4.304429 170 V 2.694419 4.369122 171 V 2.736160 4.291609 172 V 2.765836 4.302925 173 V 2.803846 4.577467 174 V 2.866822 4.485873 175 V 2.879868 4.651796 176 V 2.944552 4.768070 177 V 3.105788 4.916536 178 V 3.131140 4.838646 179 V 4.006181 10.862390 180 V 4.105672 10.794414 181 V 4.127679 10.147678 182 V 4.252013 10.394794 183 V 4.268109 10.249948 184 V 4.362040 10.479329 185 V 4.370214 10.258817 186 V 4.448549 10.340450 187 V 4.489378 10.367801 188 V 4.649641 10.705345 189 V 4.874501 11.552497 Total kinetic energy from orbitals= 4.958562939349D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RB3LYP|6-31G(d)|C9H12O2|GCW114|31-J an-2017|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connecti vity integral=grid=ultrafine pop=full gfprint||Exo_TS_B3LYP_e2_02_3101 ||0,1|C,-0.3998553989,0.3755961252,0.045314378|C,-0.3998521546,1.78335 22721,0.0457545018|C,-1.3419901765,2.4438293959,0.8195645747|C,-1.7886 794889,1.8579885323,2.1434836621|C,-1.7885326067,0.2998303398,2.143038 9456|C,-1.3422980405,-0.2852224789,0.8185684221|H,0.1656679208,-0.1646 896791,-0.7114304519|H,0.1656817537,2.3240920978,-0.7106662824|H,-1.44 43870088,3.5240066495,0.7257604888|H,-1.0992709468,2.2206436097,2.9185 767226|H,-1.0986739418,-0.0631454845,2.9175697858|H,-1.4445310917,-1.3 653805558,0.7243256751|H,-2.7712813978,-0.1047495342,2.408960107|H,-2. 7716284065,2.2622491687,2.4091965601|C,-4.9500623907,1.0787192459,1.03 74612512|C,-3.2578387258,0.3846525146,-0.2955303263|C,-3.2582247895,1. 7738693991,-0.2953092626|H,-4.7831781401,1.078522177,2.123371467|H,-2. 9781254879,-0.2649488156,-1.1081294029|H,-2.9781407118,2.424136466,-1. 1072163934|H,-6.026693355,1.0786578676,0.8218860977|O,-4.3414959271,2. 2269477206,0.4539020767|O,-4.341202977,-0.0690401939,0.453368403||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-500.488669|RMSD=4.721e-009|RMSF=1.5 43e-005|Dipole=-0.1114398,0.0001977,-0.1023607|Quadrupole=-1.0452981,- 1.3285683,2.3738664,0.0003547,-2.0469042,-0.0014404|PG=C01 [X(C9H12O2) ]||@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 20 minutes 56.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 16:11:08 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: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_02_3101.chk" ----------------------- Exo_TS_B3LYP_e2_02_3101 ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3998553989,0.3755961252,0.045314378 C,0,-0.3998521546,1.7833522721,0.0457545018 C,0,-1.3419901765,2.4438293959,0.8195645747 C,0,-1.7886794889,1.8579885323,2.1434836621 C,0,-1.7885326067,0.2998303398,2.1430389456 C,0,-1.3422980405,-0.2852224789,0.8185684221 H,0,0.1656679208,-0.1646896791,-0.7114304519 H,0,0.1656817537,2.3240920978,-0.7106662824 H,0,-1.4443870088,3.5240066495,0.7257604888 H,0,-1.0992709468,2.2206436097,2.9185767226 H,0,-1.0986739418,-0.0631454845,2.9175697858 H,0,-1.4445310917,-1.3653805558,0.7243256751 H,0,-2.7712813978,-0.1047495342,2.408960107 H,0,-2.7716284065,2.2622491687,2.4091965601 C,0,-4.9500623907,1.0787192459,1.0374612512 C,0,-3.2578387258,0.3846525146,-0.2955303263 C,0,-3.2582247895,1.7738693991,-0.2953092626 H,0,-4.7831781401,1.078522177,2.123371467 H,0,-2.9781254879,-0.2649488156,-1.1081294029 H,0,-2.9781407118,2.424136466,-1.1072163934 H,0,-6.026693355,1.0786578676,0.8218860977 O,0,-4.3414959271,2.2269477206,0.4539020767 O,0,-4.341202977,-0.0690401939,0.453368403 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4078 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3867 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0883 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3866 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0883 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5151 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(3,17) 2.316 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5582 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0955 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.5151 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0989 calculate D2E/DX2 analytically ! ! R14 R(5,13) 1.0955 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0891 calculate D2E/DX2 analytically ! ! R16 R(6,16) 2.315 calculate D2E/DX2 analytically ! ! R17 R(13,18) 2.3515 calculate D2E/DX2 analytically ! ! R18 R(14,18) 2.3514 calculate D2E/DX2 analytically ! ! R19 R(15,18) 1.0987 calculate D2E/DX2 analytically ! ! R20 R(15,21) 1.098 calculate D2E/DX2 analytically ! ! R21 R(15,22) 1.4245 calculate D2E/DX2 analytically ! ! R22 R(15,23) 1.4245 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.3892 calculate D2E/DX2 analytically ! ! R24 R(16,19) 1.0773 calculate D2E/DX2 analytically ! ! R25 R(16,23) 1.393 calculate D2E/DX2 analytically ! ! R26 R(17,20) 1.0773 calculate D2E/DX2 analytically ! ! R27 R(17,22) 1.3929 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.4495 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7798 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.2878 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.4573 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.7786 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.2843 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2511 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 119.2263 calculate D2E/DX2 analytically ! ! A9 A(2,3,17) 98.9603 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 115.5347 calculate D2E/DX2 analytically ! ! A11 A(4,3,17) 93.7182 calculate D2E/DX2 analytically ! ! A12 A(9,3,17) 99.6518 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.7302 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 107.684 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.4983 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.2785 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 111.6637 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.6664 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 112.7317 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.2791 calculate D2E/DX2 analytically ! ! A21 A(4,5,13) 111.6629 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 107.6798 calculate D2E/DX2 analytically ! ! A23 A(6,5,13) 109.4986 calculate D2E/DX2 analytically ! ! A24 A(11,5,13) 105.669 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.2398 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 119.2225 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 98.9814 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 115.5296 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 93.7417 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 99.6527 calculate D2E/DX2 analytically ! ! A31 A(5,13,18) 123.5177 calculate D2E/DX2 analytically ! ! A32 A(4,14,18) 123.5246 calculate D2E/DX2 analytically ! ! A33 A(18,15,21) 110.0596 calculate D2E/DX2 analytically ! ! A34 A(18,15,22) 109.8858 calculate D2E/DX2 analytically ! ! A35 A(18,15,23) 109.8893 calculate D2E/DX2 analytically ! ! A36 A(21,15,22) 109.7858 calculate D2E/DX2 analytically ! ! A37 A(21,15,23) 109.7886 calculate D2E/DX2 analytically ! ! A38 A(22,15,23) 107.3902 calculate D2E/DX2 analytically ! ! A39 A(6,16,17) 106.829 calculate D2E/DX2 analytically ! ! A40 A(6,16,19) 88.4918 calculate D2E/DX2 analytically ! ! A41 A(6,16,23) 106.8912 calculate D2E/DX2 analytically ! ! A42 A(17,16,19) 127.0988 calculate D2E/DX2 analytically ! ! A43 A(17,16,23) 108.9898 calculate D2E/DX2 analytically ! ! A44 A(19,16,23) 114.2723 calculate D2E/DX2 analytically ! ! A45 A(3,17,16) 106.8055 calculate D2E/DX2 analytically ! ! A46 A(3,17,20) 88.4569 calculate D2E/DX2 analytically ! ! A47 A(3,17,22) 106.8856 calculate D2E/DX2 analytically ! ! A48 A(16,17,20) 127.1166 calculate D2E/DX2 analytically ! ! A49 A(16,17,22) 109.0011 calculate D2E/DX2 analytically ! ! A50 A(20,17,22) 114.2835 calculate D2E/DX2 analytically ! ! A51 A(13,18,14) 60.4379 calculate D2E/DX2 analytically ! ! A52 A(13,18,15) 104.4831 calculate D2E/DX2 analytically ! ! A53 A(14,18,15) 104.4772 calculate D2E/DX2 analytically ! ! A54 A(15,22,17) 106.882 calculate D2E/DX2 analytically ! ! A55 A(15,23,16) 106.8841 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0142 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -166.1529 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 166.1672 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -34.4565 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 171.6855 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 65.2506 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 159.4631 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 5.605 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -100.8299 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 34.4237 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -171.6672 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,17) -65.2454 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -159.4814 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -5.5722 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,17) 100.8495 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -32.5995 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 88.0167 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -157.5543 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) 172.5737 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -66.8102 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 47.6189 calculate D2E/DX2 analytically ! ! D23 D(17,3,4,5) 70.0264 calculate D2E/DX2 analytically ! ! D24 D(17,3,4,10) -169.3575 calculate D2E/DX2 analytically ! ! D25 D(17,3,4,14) -54.9284 calculate D2E/DX2 analytically ! ! D26 D(2,3,17,16) 56.5201 calculate D2E/DX2 analytically ! ! D27 D(2,3,17,20) -71.9754 calculate D2E/DX2 analytically ! ! D28 D(2,3,17,22) 173.0788 calculate D2E/DX2 analytically ! ! D29 D(4,3,17,16) -64.9019 calculate D2E/DX2 analytically ! ! D30 D(4,3,17,20) 166.6026 calculate D2E/DX2 analytically ! ! D31 D(4,3,17,22) 51.6568 calculate D2E/DX2 analytically ! ! D32 D(9,3,17,16) 178.4043 calculate D2E/DX2 analytically ! ! D33 D(9,3,17,20) 49.9088 calculate D2E/DX2 analytically ! ! D34 D(9,3,17,22) -65.0369 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -0.0248 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,11) 119.6701 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,13) -123.7911 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,6) -119.7237 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,11) -0.0288 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,13) 116.51 calculate D2E/DX2 analytically ! ! D41 D(14,4,5,6) 123.7406 calculate D2E/DX2 analytically ! ! D42 D(14,4,5,11) -116.5645 calculate D2E/DX2 analytically ! ! D43 D(14,4,5,13) -0.0257 calculate D2E/DX2 analytically ! ! D44 D(3,4,14,18) 101.4726 calculate D2E/DX2 analytically ! ! D45 D(5,4,14,18) -24.0976 calculate D2E/DX2 analytically ! ! D46 D(10,4,14,18) -142.8066 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 32.6455 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,12) -172.5766 calculate D2E/DX2 analytically ! ! D49 D(4,5,6,16) -70.0173 calculate D2E/DX2 analytically ! ! D50 D(11,5,6,1) -87.9695 calculate D2E/DX2 analytically ! ! D51 D(11,5,6,12) 66.8085 calculate D2E/DX2 analytically ! ! D52 D(11,5,6,16) 169.3678 calculate D2E/DX2 analytically ! ! D53 D(13,5,6,1) 157.6005 calculate D2E/DX2 analytically ! ! D54 D(13,5,6,12) -47.6216 calculate D2E/DX2 analytically ! ! D55 D(13,5,6,16) 54.9377 calculate D2E/DX2 analytically ! ! D56 D(4,5,13,18) 24.1366 calculate D2E/DX2 analytically ! ! D57 D(6,5,13,18) -101.4352 calculate D2E/DX2 analytically ! ! D58 D(11,5,13,18) 142.8474 calculate D2E/DX2 analytically ! ! D59 D(1,6,16,17) -56.5251 calculate D2E/DX2 analytically ! ! D60 D(1,6,16,19) 71.9691 calculate D2E/DX2 analytically ! ! D61 D(1,6,16,23) -173.085 calculate D2E/DX2 analytically ! ! D62 D(5,6,16,17) 64.8943 calculate D2E/DX2 analytically ! ! D63 D(5,6,16,19) -166.6115 calculate D2E/DX2 analytically ! ! D64 D(5,6,16,23) -51.6657 calculate D2E/DX2 analytically ! ! D65 D(12,6,16,17) -178.4118 calculate D2E/DX2 analytically ! ! D66 D(12,6,16,19) -49.9176 calculate D2E/DX2 analytically ! ! D67 D(12,6,16,23) 65.0282 calculate D2E/DX2 analytically ! ! D68 D(5,13,18,14) -26.0782 calculate D2E/DX2 analytically ! ! D69 D(5,13,18,15) 72.568 calculate D2E/DX2 analytically ! ! D70 D(4,14,18,13) 26.061 calculate D2E/DX2 analytically ! ! D71 D(4,14,18,15) -72.5952 calculate D2E/DX2 analytically ! ! D72 D(21,15,18,13) 148.6824 calculate D2E/DX2 analytically ! ! D73 D(21,15,18,14) -148.6775 calculate D2E/DX2 analytically ! ! D74 D(22,15,18,13) -90.3004 calculate D2E/DX2 analytically ! ! D75 D(22,15,18,14) -27.6603 calculate D2E/DX2 analytically ! ! D76 D(23,15,18,13) 27.6595 calculate D2E/DX2 analytically ! ! D77 D(23,15,18,14) 90.2996 calculate D2E/DX2 analytically ! ! D78 D(18,15,22,17) 110.469 calculate D2E/DX2 analytically ! ! D79 D(21,15,22,17) -128.3492 calculate D2E/DX2 analytically ! ! D80 D(23,15,22,17) -9.0289 calculate D2E/DX2 analytically ! ! D81 D(18,15,23,16) -110.4579 calculate D2E/DX2 analytically ! ! D82 D(21,15,23,16) 128.3563 calculate D2E/DX2 analytically ! ! D83 D(22,15,23,16) 9.0378 calculate D2E/DX2 analytically ! ! D84 D(6,16,17,3) 0.0013 calculate D2E/DX2 analytically ! ! D85 D(6,16,17,20) 101.1455 calculate D2E/DX2 analytically ! ! D86 D(6,16,17,22) -115.1434 calculate D2E/DX2 analytically ! ! D87 D(19,16,17,3) -101.2009 calculate D2E/DX2 analytically ! ! D88 D(19,16,17,20) -0.0567 calculate D2E/DX2 analytically ! ! D89 D(19,16,17,22) 143.6544 calculate D2E/DX2 analytically ! ! D90 D(23,16,17,3) 115.1593 calculate D2E/DX2 analytically ! ! D91 D(23,16,17,20) -143.6965 calculate D2E/DX2 analytically ! ! D92 D(23,16,17,22) 0.0146 calculate D2E/DX2 analytically ! ! D93 D(6,16,23,15) 109.4639 calculate D2E/DX2 analytically ! ! D94 D(17,16,23,15) -5.6538 calculate D2E/DX2 analytically ! ! D95 D(19,16,23,15) -154.4077 calculate D2E/DX2 analytically ! ! D96 D(3,17,22,15) -109.4625 calculate D2E/DX2 analytically ! ! D97 D(16,17,22,15) 5.6306 calculate D2E/DX2 analytically ! ! D98 D(20,17,22,15) 154.4482 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 -0.399855 0.375596 0.045314 2 6 0 -0.399852 1.783352 0.045755 3 6 0 -1.341990 2.443829 0.819565 4 6 0 -1.788679 1.857989 2.143484 5 6 0 -1.788533 0.299830 2.143039 6 6 0 -1.342298 -0.285222 0.818568 7 1 0 0.165668 -0.164690 -0.711430 8 1 0 0.165682 2.324092 -0.710666 9 1 0 -1.444387 3.524007 0.725760 10 1 0 -1.099271 2.220644 2.918577 11 1 0 -1.098674 -0.063145 2.917570 12 1 0 -1.444531 -1.365381 0.724326 13 1 0 -2.771281 -0.104750 2.408960 14 1 0 -2.771628 2.262249 2.409197 15 6 0 -4.950062 1.078719 1.037461 16 6 0 -3.257839 0.384653 -0.295530 17 6 0 -3.258225 1.773869 -0.295309 18 1 0 -4.783178 1.078522 2.123371 19 1 0 -2.978125 -0.264949 -1.108129 20 1 0 -2.978141 2.424136 -1.107216 21 1 0 -6.026693 1.078658 0.821886 22 8 0 -4.341496 2.226948 0.453902 23 8 0 -4.341203 -0.069040 0.453368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407756 0.000000 3 C 2.400973 1.386592 0.000000 4 C 2.920382 2.516919 1.515092 0.000000 5 C 2.516866 2.920252 2.558851 1.558158 0.000000 6 C 1.386651 2.400926 2.729052 2.558908 1.515135 7 H 1.088296 2.165181 3.379549 4.007647 3.490369 8 H 2.165173 1.088302 2.151515 3.490409 4.007521 9 H 3.386228 2.140873 1.089067 2.214519 3.538704 10 H 3.485544 2.988899 2.124753 1.098896 2.183132 11 H 2.988426 3.485001 3.278071 2.183134 1.098888 12 H 2.140888 3.386197 3.811780 3.538722 2.214500 13 H 3.382486 3.843611 3.326305 2.210956 1.095534 14 H 3.843528 3.382384 2.145639 1.095545 2.210974 15 C 4.709896 4.710032 3.863831 3.438733 3.438639 16 C 2.878250 3.200144 3.025578 3.205922 2.848276 17 C 3.200229 2.878664 2.315976 2.848570 3.205983 18 H 4.901627 4.901716 3.925016 3.094349 3.094293 19 H 2.896240 3.489195 3.705458 4.061358 3.507735 20 H 3.488897 2.896121 2.527817 3.507477 4.061035 21 H 5.723519 5.723663 4.879564 4.507187 4.507108 22 O 4.373897 3.987470 3.029485 3.083454 3.617262 23 O 3.987284 4.373986 3.929872 3.617362 3.083371 6 7 8 9 10 6 C 0.000000 7 H 2.151601 0.000000 8 H 3.379509 2.488782 0.000000 9 H 3.811727 4.273672 2.468894 0.000000 10 H 3.278485 4.524029 3.844764 2.574161 0.000000 11 H 2.124730 3.844283 4.523450 4.217962 2.283789 12 H 1.089071 2.468966 4.273663 4.889387 4.218236 13 H 2.145672 4.285569 4.925149 4.214461 2.909086 14 H 3.326063 4.925044 4.285459 2.487480 1.748708 15 C 3.863187 5.547557 5.547769 4.285598 4.435221 16 C 2.315004 3.492155 3.956546 3.766588 4.284946 17 C 3.025121 3.956540 3.492621 2.719480 3.897403 18 H 3.924534 5.837187 5.837331 4.368208 3.938015 19 H 2.527550 3.170309 4.092021 4.480144 5.091427 20 H 3.704761 4.091723 3.170312 2.630954 4.447311 21 H 4.878908 6.499409 6.499641 5.194853 5.475375 22 O 3.929271 5.233780 4.656212 3.185829 4.072675 23 O 3.028785 4.655941 5.233934 4.623389 4.672261 11 12 13 14 15 11 H 0.000000 12 H 2.574054 0.000000 13 H 1.748723 2.487459 0.000000 14 H 2.909412 4.214223 2.366999 0.000000 15 C 4.435297 4.284907 2.833495 2.833368 0.000000 16 C 3.896990 2.718604 2.791150 3.328260 2.263231 17 C 4.284959 3.766169 3.328573 2.790993 2.263145 18 H 3.938239 4.367671 2.351472 2.351433 1.098659 19 H 4.447394 2.630732 3.526807 4.336007 3.208978 20 H 5.090960 4.479614 4.336076 3.526190 3.209091 21 H 5.475489 5.194136 3.810113 3.809973 1.098001 22 O 4.672267 4.622808 3.424126 2.507769 1.424543 23 O 4.072630 3.185063 2.508041 3.423994 1.424509 16 17 18 19 20 16 C 0.000000 17 C 1.389217 0.000000 18 H 2.942652 2.942619 0.000000 19 H 1.077283 2.212671 3.937731 0.000000 20 H 2.212817 1.077259 3.937707 2.689085 0.000000 21 H 3.065423 3.065267 1.800054 3.850195 3.850380 22 O 2.264953 1.392865 2.073908 3.241646 2.081997 23 O 1.392970 2.264879 2.073922 2.081979 3.241804 21 22 23 21 H 0.000000 22 O 2.072166 0.000000 23 O 2.072171 2.295988 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 2.109435 -0.704351 -0.726591 2 6 0 2.109697 0.703406 -0.727033 3 6 0 1.194399 1.364545 0.077802 4 6 0 0.792665 0.779613 1.416446 5 6 0 0.792527 -0.778546 1.416972 6 6 0 1.193585 -1.364506 0.078527 7 1 0 2.648932 -1.245215 -1.501701 8 1 0 2.649403 1.243566 -1.502497 9 1 0 1.089073 2.444684 -0.013160 10 1 0 1.507971 1.142614 2.167538 11 1 0 1.508138 -1.141175 2.167942 12 1 0 1.088034 -2.444703 -0.011526 13 1 0 -0.180730 -1.182770 1.716251 14 1 0 -0.180659 1.184229 1.715016 15 6 0 -2.404470 0.000271 0.418527 16 6 0 -0.758444 -0.694950 -0.970531 17 6 0 -0.758582 0.694266 -0.971168 18 1 0 -2.200934 0.000715 1.498167 19 1 0 -0.506502 -1.345110 -1.791724 20 1 0 -0.506021 1.343975 -1.792495 21 1 0 -3.487779 0.000285 0.239508 22 8 0 -1.815801 1.148020 -0.186011 23 8 0 -1.815924 -1.147968 -0.185116 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9100544 1.0126929 0.9486269 Standard basis: 6-31G(d) (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 6 bf 1 - 1 3.986254184667 -1.331029554804 -1.373057687055 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 3.986254184667 -1.331029554804 -1.373057687055 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 3.986254184667 -1.331029554804 -1.373057687055 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C1 Shell 4 D 1 bf 10 - 15 3.986254184667 -1.331029554804 -1.373057687055 0.8000000000D+00 0.1000000000D+01 Atom C2 Shell 5 S 6 bf 16 - 16 3.986748955674 1.329243977625 -1.373893138617 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 3.986748955674 1.329243977625 -1.373893138617 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 3.986748955674 1.329243977625 -1.373893138617 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 8 D 1 bf 25 - 30 3.986748955674 1.329243977625 -1.373893138617 0.8000000000D+00 0.1000000000D+01 Atom C3 Shell 9 S 6 bf 31 - 31 2.257086095502 2.578617282180 0.147024673256 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 2.257086095502 2.578617282180 0.147024673256 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 2.257086095502 2.578617282180 0.147024673256 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 12 D 1 bf 40 - 45 2.257086095502 2.578617282180 0.147024673256 0.8000000000D+00 0.1000000000D+01 Atom C4 Shell 13 S 6 bf 46 - 46 1.497920458243 1.473254338588 2.676694413698 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C4 Shell 14 SP 3 bf 47 - 50 1.497920458243 1.473254338588 2.676694413698 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C4 Shell 15 SP 1 bf 51 - 54 1.497920458243 1.473254338588 2.676694413698 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 16 D 1 bf 55 - 60 1.497920458243 1.473254338588 2.676694413698 0.8000000000D+00 0.1000000000D+01 Atom C5 Shell 17 S 6 bf 61 - 61 1.497659730302 -1.471237870337 2.677689634655 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C5 Shell 18 SP 3 bf 62 - 65 1.497659730302 -1.471237870337 2.677689634655 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C5 Shell 19 SP 1 bf 66 - 69 1.497659730302 -1.471237870337 2.677689634655 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C5 Shell 20 D 1 bf 70 - 75 1.497659730302 -1.471237870337 2.677689634655 0.8000000000D+00 0.1000000000D+01 Atom C6 Shell 21 S 6 bf 76 - 76 2.255548233390 -2.578543329162 0.148393595082 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C6 Shell 22 SP 3 bf 77 - 80 2.255548233390 -2.578543329162 0.148393595082 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C6 Shell 23 SP 1 bf 81 - 84 2.255548233390 -2.578543329162 0.148393595082 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C6 Shell 24 D 1 bf 85 - 90 2.255548233390 -2.578543329162 0.148393595082 0.8000000000D+00 0.1000000000D+01 Atom H7 Shell 25 S 3 bf 91 - 91 5.005756649734 -2.353116016065 -2.837803657286 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 26 S 1 bf 92 - 92 5.005756649734 -2.353116016065 -2.837803657286 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 27 S 3 bf 93 - 93 5.006645760892 2.349999844080 -2.839307481496 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 28 S 1 bf 94 - 94 5.006645760892 2.349999844080 -2.839307481496 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 29 S 3 bf 95 - 95 2.058049642791 4.619783671732 -0.024868367404 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 30 S 1 bf 96 - 96 2.058049642791 4.619783671732 -0.024868367404 0.1612777588D+00 0.1000000000D+01 Atom H10 Shell 31 S 3 bf 97 - 97 2.849652481899 2.159228404914 4.096052856431 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H10 Shell 32 S 1 bf 98 - 98 2.849652481899 2.159228404914 4.096052856431 0.1612777588D+00 0.1000000000D+01 Atom H11 Shell 33 S 3 bf 99 - 99 2.849968557579 -2.156508016233 4.096816450058 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H11 Shell 34 S 1 bf 100 - 100 2.849968557579 -2.156508016233 4.096816450058 0.1612777588D+00 0.1000000000D+01 Atom H12 Shell 35 S 3 bf 101 - 101 2.056086374609 -4.619818781414 -0.021781020468 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H12 Shell 36 S 1 bf 102 - 102 2.056086374609 -4.619818781414 -0.021781020468 0.1612777588D+00 0.1000000000D+01 Atom H13 Shell 37 S 3 bf 103 - 103 -0.341529670416 -2.235110543597 3.243244184600 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 -0.341529670416 -2.235110543597 3.243244184600 0.1612777588D+00 0.1000000000D+01 Atom H14 Shell 39 S 3 bf 105 - 105 -0.341395644358 2.237868221567 3.240910932563 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 -0.341395644358 2.237868221567 3.240910932563 0.1612777588D+00 0.1000000000D+01 Atom C15 Shell 41 S 6 bf 107 - 107 -4.543789353731 0.000513001747 0.790900775360 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 -4.543789353731 0.000513001747 0.790900775360 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 -4.543789353731 0.000513001747 0.790900775360 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C15 Shell 44 D 1 bf 116 - 121 -4.543789353731 0.000513001747 0.790900775360 0.8000000000D+00 0.1000000000D+01 Atom C16 Shell 45 S 6 bf 122 - 122 -1.433251867527 -1.313266102258 -1.834038640457 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 -1.433251867527 -1.313266102258 -1.834038640457 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 -1.433251867527 -1.313266102258 -1.834038640457 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C16 Shell 48 D 1 bf 131 - 136 -1.433251867527 -1.313266102258 -1.834038640457 0.8000000000D+00 0.1000000000D+01 Atom C17 Shell 49 S 6 bf 137 - 137 -1.433512433793 1.311973195103 -1.835240976378 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 -1.433512433793 1.311973195103 -1.835240976378 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 -1.433512433793 1.311973195103 -1.835240976378 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C17 Shell 52 D 1 bf 146 - 151 -1.433512433793 1.311973195103 -1.835240976378 0.8000000000D+00 0.1000000000D+01 Atom H18 Shell 53 S 3 bf 152 - 152 -4.159161901614 0.001352078815 2.831126207622 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H18 Shell 54 S 1 bf 153 - 153 -4.159161901614 0.001352078815 2.831126207622 0.1612777588D+00 0.1000000000D+01 Atom H19 Shell 55 S 3 bf 154 - 154 -0.957150402848 -2.541889500551 -3.385866821774 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 -0.957150402848 -2.541889500551 -3.385866821774 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 57 S 3 bf 156 - 156 -0.956241129262 2.539745232260 -3.387324798307 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 -0.956241129262 2.539745232260 -3.387324798307 0.1612777588D+00 0.1000000000D+01 Atom H21 Shell 59 S 3 bf 158 - 158 -6.590947506193 0.000539461177 0.452605234936 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H21 Shell 60 S 1 bf 159 - 159 -6.590947506193 0.000539461177 0.452605234936 0.1612777588D+00 0.1000000000D+01 Atom O22 Shell 61 S 6 bf 160 - 160 -3.431366375999 2.169442609217 -0.351510627888 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 -3.431366375999 2.169442609217 -0.351510627888 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 -3.431366375999 2.169442609217 -0.351510627888 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O22 Shell 64 D 1 bf 169 - 174 -3.431366375999 2.169442609217 -0.351510627888 0.8000000000D+00 0.1000000000D+01 Atom O23 Shell 65 S 6 bf 175 - 175 -3.431598277647 -2.169345570315 -0.349819324206 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 -3.431598277647 -2.169345570315 -0.349819324206 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 -3.431598277647 -2.169345570315 -0.349819324206 0.2700058226D+00 0.1000000000D+01 0.1000000000D+01 Atom O23 Shell 68 D 1 bf 184 - 189 -3.431598277647 -2.169345570315 -0.349819324206 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 650.5225637367 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= 1.05D-03 NBF= 189 NBsUse= 189 1.00D-06 EigRej= -1.00D+00 NBFU= 189 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcw114\Desktop\2017comlab\exercise 2\Exo_TS_B3LYP_e2_02_3101.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) = -500.488668957 A.U. after 1 cycles NFock= 1 Conv=0.12D-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= 1.78D+02 8.75D+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= 2.96D+01 1.04D+00. 69 vectors produced by pass 2 Test12= 8.43D-15 1.39D-09 XBig12= 2.55D-01 9.84D-02. 69 vectors produced by pass 3 Test12= 8.43D-15 1.39D-09 XBig12= 6.80D-04 4.84D-03. 69 vectors produced by pass 4 Test12= 8.43D-15 1.39D-09 XBig12= 1.05D-06 1.29D-04. 53 vectors produced by pass 5 Test12= 8.43D-15 1.39D-09 XBig12= 9.07D-10 3.72D-06. 4 vectors produced by pass 6 Test12= 8.43D-15 1.39D-09 XBig12= 7.12D-13 1.05D-07. 2 vectors produced by pass 7 Test12= 8.43D-15 1.39D-09 XBig12= 6.14D-16 3.48D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 404 with 72 vectors. Isotropic polarizability for W= 0.000000 101.29 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 -- -19.17685 -19.17681 -10.29231 -10.23860 -10.23802 Alpha occ. eigenvalues -- -10.18644 -10.18641 -10.18036 -10.18019 -10.16936 Alpha occ. eigenvalues -- -10.16886 -1.10713 -1.01317 -0.82908 -0.76590 Alpha occ. eigenvalues -- -0.73369 -0.72867 -0.64377 -0.61451 -0.60398 Alpha occ. eigenvalues -- -0.58467 -0.53236 -0.51151 -0.49417 -0.47020 Alpha occ. eigenvalues -- -0.44670 -0.44355 -0.44106 -0.40558 -0.39790 Alpha occ. eigenvalues -- -0.38963 -0.38414 -0.37326 -0.35525 -0.34881 Alpha occ. eigenvalues -- -0.32858 -0.31942 -0.31708 -0.28625 -0.19800 Alpha occ. eigenvalues -- -0.18560 Alpha virt. eigenvalues -- -0.00698 0.01018 0.08377 0.11232 0.11912 Alpha virt. eigenvalues -- 0.12247 0.12316 0.13517 0.14425 0.14526 Alpha virt. eigenvalues -- 0.16392 0.17145 0.17764 0.19270 0.19772 Alpha virt. eigenvalues -- 0.20300 0.22881 0.23611 0.24270 0.24913 Alpha virt. eigenvalues -- 0.30440 0.31361 0.32662 0.37011 0.43216 Alpha virt. eigenvalues -- 0.47398 0.47794 0.49140 0.50827 0.52316 Alpha virt. eigenvalues -- 0.54651 0.54787 0.54867 0.56890 0.57935 Alpha virt. eigenvalues -- 0.60745 0.61336 0.61822 0.63632 0.66310 Alpha virt. eigenvalues -- 0.67864 0.71284 0.72295 0.74095 0.75192 Alpha virt. eigenvalues -- 0.77534 0.79576 0.79876 0.81066 0.82848 Alpha virt. eigenvalues -- 0.84199 0.85444 0.86452 0.88062 0.88447 Alpha virt. eigenvalues -- 0.88520 0.88709 0.89806 0.91380 0.93717 Alpha virt. eigenvalues -- 0.94028 0.95122 1.00797 1.01440 1.02297 Alpha virt. eigenvalues -- 1.02719 1.09205 1.09918 1.11414 1.14919 Alpha virt. eigenvalues -- 1.15181 1.18938 1.20406 1.25130 1.26444 Alpha virt. eigenvalues -- 1.36727 1.37043 1.39834 1.42716 1.43217 Alpha virt. eigenvalues -- 1.43861 1.47573 1.49205 1.52644 1.58530 Alpha virt. eigenvalues -- 1.63997 1.66107 1.72040 1.72342 1.75845 Alpha virt. eigenvalues -- 1.77090 1.79420 1.86000 1.87774 1.88529 Alpha virt. eigenvalues -- 1.90843 1.93559 1.95824 1.97649 1.97828 Alpha virt. eigenvalues -- 1.98101 2.00055 2.01935 2.04153 2.08885 Alpha virt. eigenvalues -- 2.12026 2.14078 2.16027 2.23003 2.25489 Alpha virt. eigenvalues -- 2.26209 2.27979 2.29194 2.30952 2.31851 Alpha virt. eigenvalues -- 2.37118 2.40149 2.43436 2.44805 2.45142 Alpha virt. eigenvalues -- 2.48406 2.52227 2.54540 2.59887 2.62736 Alpha virt. eigenvalues -- 2.64516 2.67572 2.69296 2.69442 2.73616 Alpha virt. eigenvalues -- 2.76584 2.80385 2.86682 2.87987 2.94455 Alpha virt. eigenvalues -- 3.10579 3.13114 4.00618 4.10567 4.12768 Alpha virt. eigenvalues -- 4.25201 4.26811 4.36204 4.37021 4.44855 Alpha virt. eigenvalues -- 4.48938 4.64964 4.87450 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -19.17685 -19.17681 -10.29231 -10.23860 -10.23802 1 1 C 1S -0.00001 0.00002 -0.00002 -0.00008 -0.00004 2 2S -0.00003 0.00011 -0.00007 -0.00010 -0.00006 3 2PX 0.00000 -0.00001 0.00002 0.00007 0.00005 4 2PY 0.00001 0.00001 -0.00005 -0.00001 0.00000 5 2PZ -0.00001 -0.00002 0.00001 0.00003 -0.00001 6 3S 0.00046 -0.00108 0.00019 0.00041 -0.00110 7 3PX -0.00020 0.00042 -0.00024 0.00002 0.00054 8 3PY 0.00025 -0.00008 0.00025 -0.00017 -0.00035 9 3PZ 0.00016 -0.00023 0.00019 -0.00006 -0.00056 10 4XX 0.00000 0.00001 -0.00001 -0.00006 -0.00003 11 4YY 0.00000 0.00002 -0.00003 -0.00006 -0.00005 12 4ZZ 0.00000 0.00004 -0.00003 -0.00007 -0.00004 13 4XY -0.00001 0.00000 -0.00001 0.00002 0.00001 14 4XZ 0.00000 0.00002 -0.00002 0.00000 -0.00001 15 4YZ 0.00000 0.00001 0.00000 -0.00006 -0.00006 16 2 C 1S 0.00002 0.00000 -0.00002 -0.00009 0.00004 17 2S 0.00011 -0.00002 -0.00007 -0.00010 0.00006 18 2PX -0.00001 0.00000 0.00002 0.00007 -0.00005 19 2PY 0.00000 -0.00001 0.00005 0.00001 0.00000 20 2PZ -0.00002 -0.00001 0.00001 0.00003 0.00001 21 3S -0.00112 0.00034 0.00019 0.00040 0.00110 22 3PX 0.00044 -0.00015 -0.00024 0.00002 -0.00054 23 3PY 0.00011 -0.00024 -0.00025 0.00017 -0.00035 24 3PZ -0.00025 0.00014 0.00019 -0.00007 0.00056 25 4XX 0.00001 0.00000 -0.00001 -0.00006 0.00003 26 4YY 0.00002 0.00000 -0.00003 -0.00006 0.00005 27 4ZZ 0.00004 0.00000 -0.00003 -0.00007 0.00004 28 4XY 0.00000 0.00001 0.00001 -0.00002 0.00001 29 4XZ 0.00002 0.00000 -0.00002 0.00000 0.00001 30 4YZ -0.00001 0.00000 0.00000 0.00006 -0.00006 31 3 C 1S -0.00002 0.00001 0.00004 -0.00011 0.00022 32 2S -0.00015 0.00003 0.00012 -0.00041 0.00085 33 2PX -0.00002 -0.00002 -0.00003 0.00010 -0.00008 34 2PY 0.00000 0.00000 -0.00006 0.00008 -0.00015 35 2PZ 0.00001 0.00001 0.00003 -0.00003 0.00010 36 3S 0.00110 -0.00035 -0.00079 0.00150 -0.00368 37 3PX 0.00008 0.00010 0.00019 -0.00090 0.00075 38 3PY -0.00044 0.00020 0.00067 -0.00037 0.00137 39 3PZ -0.00015 -0.00019 -0.00037 0.00000 0.00002 40 4XX 0.00003 0.00000 0.00004 -0.00005 0.00013 41 4YY -0.00002 0.00000 0.00004 -0.00020 0.00028 42 4ZZ -0.00001 0.00001 0.00003 -0.00013 0.00020 43 4XY -0.00001 -0.00001 -0.00002 0.00007 -0.00010 44 4XZ -0.00001 0.00001 0.00003 0.00009 -0.00012 45 4YZ 0.00000 0.00001 0.00002 0.00003 -0.00005 46 4 C 1S 0.00000 -0.00001 -0.00002 -0.00010 0.00014 47 2S -0.00001 -0.00006 -0.00005 -0.00012 0.00029 48 2PX -0.00002 0.00002 0.00006 0.00013 -0.00015 49 2PY 0.00000 0.00001 0.00004 0.00004 0.00001 50 2PZ -0.00003 0.00000 0.00000 0.00021 -0.00027 51 3S -0.00005 0.00049 0.00051 -0.00023 -0.00029 52 3PX -0.00011 -0.00006 -0.00001 -0.00055 0.00141 53 3PY 0.00019 -0.00006 0.00001 -0.00019 0.00084 54 3PZ 0.00039 -0.00024 -0.00041 -0.00027 0.00056 55 4XX 0.00002 -0.00002 -0.00003 -0.00006 0.00011 56 4YY -0.00001 -0.00001 -0.00002 -0.00010 0.00010 57 4ZZ -0.00002 -0.00002 0.00002 -0.00011 0.00016 58 4XY 0.00000 0.00000 -0.00002 -0.00001 -0.00005 59 4XZ 0.00003 -0.00001 -0.00003 -0.00001 0.00003 60 4YZ 0.00000 0.00001 -0.00001 -0.00004 -0.00003 61 5 C 1S -0.00001 0.00000 -0.00002 -0.00010 -0.00014 62 2S -0.00005 -0.00002 -0.00005 -0.00012 -0.00029 63 2PX 0.00002 -0.00002 0.00006 0.00013 0.00015 64 2PY -0.00001 0.00000 -0.00004 -0.00004 0.00001 65 2PZ 0.00000 -0.00003 0.00000 0.00020 0.00028 66 3S 0.00050 0.00000 0.00051 -0.00023 0.00028 67 3PX -0.00005 -0.00011 -0.00002 -0.00053 -0.00141 68 3PY 0.00008 -0.00018 -0.00001 0.00018 0.00084 69 3PZ -0.00028 0.00036 -0.00041 -0.00026 -0.00056 70 4XX -0.00002 0.00002 -0.00003 -0.00006 -0.00011 71 4YY -0.00001 -0.00001 -0.00002 -0.00010 -0.00010 72 4ZZ -0.00001 -0.00002 0.00002 -0.00011 -0.00017 73 4XY 0.00000 0.00000 0.00002 0.00001 -0.00005 74 4XZ -0.00001 0.00003 -0.00003 -0.00001 -0.00003 75 4YZ -0.00001 0.00000 0.00001 0.00004 -0.00003 76 6 C 1S 0.00001 -0.00002 0.00004 -0.00011 -0.00023 77 2S 0.00004 -0.00014 0.00012 -0.00041 -0.00085 78 2PX -0.00002 -0.00002 -0.00003 0.00010 0.00008 79 2PY 0.00000 0.00000 0.00006 -0.00008 -0.00015 80 2PZ 0.00001 0.00001 0.00003 -0.00003 -0.00010 81 3S -0.00047 0.00105 -0.00079 0.00147 0.00369 82 3PX 0.00009 0.00009 0.00019 -0.00090 -0.00076 83 3PY -0.00025 0.00042 -0.00067 0.00036 0.00137 84 3PZ -0.00017 -0.00017 -0.00037 0.00000 -0.00002 85 4XX 0.00000 0.00003 0.00004 -0.00005 -0.00013 86 4YY 0.00000 -0.00002 0.00004 -0.00020 -0.00028 87 4ZZ 0.00001 -0.00001 0.00003 -0.00012 -0.00020 88 4XY 0.00001 0.00002 0.00002 -0.00007 -0.00010 89 4XZ 0.00001 -0.00001 0.00003 0.00009 0.00012 90 4YZ -0.00001 0.00000 -0.00002 -0.00003 -0.00005 91 7 H 1S 0.00001 0.00002 0.00003 0.00001 -0.00001 92 2S 0.00008 -0.00006 0.00012 -0.00020 -0.00028 93 8 H 1S 0.00001 0.00001 0.00003 0.00001 0.00002 94 2S -0.00007 0.00008 0.00012 -0.00020 0.00028 95 9 H 1S -0.00001 0.00000 -0.00002 -0.00006 0.00005 96 2S 0.00009 -0.00005 -0.00025 -0.00007 -0.00001 97 10 H 1S -0.00003 0.00000 0.00001 0.00005 -0.00013 98 2S -0.00011 0.00006 0.00012 0.00049 -0.00082 99 11 H 1S 0.00000 -0.00003 0.00001 0.00005 0.00013 100 2S 0.00007 -0.00011 0.00012 0.00048 0.00083 101 12 H 1S 0.00000 -0.00001 -0.00002 -0.00006 -0.00005 102 2S -0.00006 0.00008 -0.00025 -0.00007 0.00001 103 13 H 1S -0.00004 0.00009 -0.00007 -0.00004 -0.00018 104 2S 0.00001 -0.00045 0.00010 -0.00027 -0.00023 105 14 H 1S 0.00009 -0.00003 -0.00007 -0.00005 0.00018 106 2S -0.00044 -0.00003 0.00010 -0.00027 0.00023 107 15 C 1S 0.00001 0.00002 0.99303 0.00001 0.00000 108 2S 0.00023 0.00026 0.04864 -0.00058 0.00000 109 2PX 0.00011 0.00012 0.00077 0.00008 0.00000 110 2PY 0.00031 -0.00028 0.00000 0.00000 0.00008 111 2PZ -0.00014 -0.00015 -0.00066 -0.00010 0.00000 112 3S -0.00191 -0.00213 -0.01350 0.00274 0.00001 113 3PX -0.00028 -0.00032 -0.00060 0.00136 0.00001 114 3PY -0.00085 0.00076 0.00000 0.00000 0.00025 115 3PZ 0.00039 0.00043 -0.00001 -0.00099 0.00000 116 4XX 0.00006 0.00006 -0.00875 0.00007 0.00000 117 4YY 0.00026 0.00029 -0.00875 0.00003 0.00000 118 4ZZ 0.00007 0.00008 -0.00878 0.00002 0.00000 119 4XY 0.00010 -0.00009 0.00000 0.00000 -0.00002 120 4XZ -0.00006 -0.00007 -0.00006 -0.00025 0.00000 121 4YZ -0.00012 0.00011 0.00000 0.00000 0.00003 122 16 C 1S -0.00001 0.00001 -0.00012 0.69913 0.70526 123 2S 0.00004 0.00031 -0.00038 0.03445 0.03575 124 2PX 0.00006 -0.00026 -0.00006 -0.00041 -0.00036 125 2PY -0.00001 -0.00015 -0.00014 -0.00024 0.00010 126 2PZ -0.00004 0.00020 0.00002 0.00060 0.00067 127 3S 0.00040 -0.00222 0.00089 -0.00709 -0.01902 128 3PX -0.00045 0.00101 -0.00066 -0.00005 0.00024 129 3PY 0.00002 0.00064 0.00057 0.00049 -0.00480 130 3PZ 0.00047 -0.00084 0.00080 -0.00079 -0.00265 131 4XX -0.00004 0.00012 0.00007 -0.00636 -0.00614 132 4YY -0.00011 0.00010 -0.00003 -0.00642 -0.00592 133 4ZZ -0.00004 0.00005 -0.00003 -0.00632 -0.00607 134 4XY 0.00002 0.00008 -0.00004 0.00009 -0.00002 135 4XZ 0.00002 -0.00007 -0.00018 -0.00019 -0.00019 136 4YZ -0.00002 -0.00007 0.00000 0.00007 0.00001 137 17 C 1S 0.00001 -0.00001 -0.00012 0.70492 -0.69947 138 2S 0.00030 0.00008 -0.00038 0.03475 -0.03546 139 2PX -0.00026 0.00003 -0.00006 -0.00041 0.00036 140 2PY 0.00015 0.00003 0.00014 0.00024 0.00010 141 2PZ 0.00021 -0.00002 0.00002 0.00061 -0.00066 142 3S -0.00225 0.00015 0.00089 -0.00723 0.01896 143 3PX 0.00105 -0.00034 -0.00066 -0.00005 -0.00024 144 3PY -0.00064 -0.00009 -0.00057 -0.00045 -0.00480 145 3PZ -0.00089 0.00038 0.00081 -0.00081 0.00264 146 4XX 0.00012 -0.00003 0.00007 -0.00642 0.00609 147 4YY 0.00011 -0.00010 -0.00003 -0.00647 0.00587 148 4ZZ 0.00006 -0.00003 -0.00003 -0.00637 0.00602 149 4XY -0.00008 -0.00003 0.00004 -0.00009 -0.00002 150 4XZ -0.00007 0.00001 -0.00018 -0.00019 0.00019 151 4YZ 0.00007 0.00003 0.00000 -0.00007 0.00001 152 18 H 1S 0.00008 0.00008 -0.00007 -0.00013 0.00000 153 2S 0.00011 0.00012 0.00276 -0.00005 0.00000 154 19 H 1S 0.00005 0.00011 0.00006 -0.00026 -0.00012 155 2S 0.00011 0.00004 0.00039 0.00139 0.00071 156 20 H 1S 0.00010 0.00006 0.00006 -0.00026 0.00012 157 2S 0.00003 0.00012 0.00039 0.00140 -0.00070 158 21 H 1S 0.00012 0.00013 -0.00018 -0.00007 0.00000 159 2S 0.00009 0.00010 0.00240 0.00015 0.00000 160 22 O 1S 0.99124 0.05389 -0.00007 -0.00003 0.00014 161 2S 0.02569 0.00146 0.00001 0.00009 0.00035 162 2PX 0.00026 0.00001 0.00009 -0.00008 0.00006 163 2PY -0.00088 -0.00003 0.00000 -0.00004 -0.00003 164 2PZ -0.00010 0.00001 -0.00006 0.00006 -0.00002 165 3S 0.01319 0.00052 0.00114 0.00002 -0.00351 166 3PX 0.00036 -0.00009 -0.00053 0.00028 -0.00045 167 3PY -0.00037 -0.00012 0.00039 0.00072 0.00032 168 3PZ -0.00015 -0.00001 0.00039 -0.00014 -0.00008 169 4XX -0.00821 -0.00042 -0.00010 -0.00016 0.00038 170 4YY -0.00829 -0.00049 -0.00050 -0.00004 0.00038 171 4ZZ -0.00822 -0.00043 -0.00002 -0.00008 0.00034 172 4XY -0.00001 0.00001 -0.00016 0.00009 -0.00017 173 4XZ 0.00004 0.00002 0.00020 0.00032 -0.00037 174 4YZ 0.00002 0.00000 0.00020 -0.00004 0.00013 175 23 O 1S -0.05388 0.99124 -0.00007 -0.00003 -0.00014 176 2S -0.00133 0.02570 0.00001 0.00009 -0.00035 177 2PX -0.00002 0.00026 0.00009 -0.00008 -0.00006 178 2PY -0.00007 0.00088 0.00000 0.00004 -0.00003 179 2PZ 0.00002 -0.00010 -0.00006 0.00006 0.00002 180 3S -0.00091 0.01317 0.00114 -0.00001 0.00352 181 3PX -0.00013 0.00035 -0.00053 0.00028 0.00045 182 3PY 0.00007 0.00038 -0.00039 -0.00072 0.00031 183 3PZ 0.00001 -0.00015 0.00039 -0.00014 0.00008 184 4XX 0.00047 -0.00821 -0.00010 -0.00015 -0.00038 185 4YY 0.00041 -0.00829 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-0.043961 -0.031228 -0.023518 0.553293 2 C 0.509959 4.906124 0.553450 -0.023530 -0.031231 -0.043938 3 C -0.043961 0.553450 4.999227 0.374499 -0.033029 -0.022705 4 C -0.031228 -0.023530 0.374499 5.060536 0.333676 -0.033024 5 C -0.023518 -0.031231 -0.033029 0.333676 5.060559 0.374467 6 C 0.553293 -0.043938 -0.022705 -0.033024 0.374467 4.999354 7 H 0.367135 -0.051743 0.006076 -0.000155 0.005697 -0.052128 8 H -0.051755 0.367128 -0.052126 0.005698 -0.000156 0.006077 9 H 0.007378 -0.042415 0.361917 -0.051200 0.005215 0.000137 10 H 0.001687 -0.005862 -0.039442 0.375832 -0.034067 0.002387 11 H -0.005871 0.001690 0.002381 -0.034059 0.375823 -0.039438 12 H -0.042416 0.007380 0.000137 0.005215 -0.051195 0.361913 13 H 0.003496 0.001073 0.001390 -0.027676 0.352757 -0.033809 14 H 0.001074 0.003492 -0.033806 0.352745 -0.027671 0.001386 15 C -0.000126 -0.000126 0.000261 -0.000445 -0.000444 0.000261 16 C -0.016949 -0.022826 -0.006321 -0.014410 -0.004143 0.109756 17 C -0.022851 -0.016855 0.109643 -0.004104 -0.014429 -0.006328 18 H -0.000062 -0.000061 0.000712 0.000523 0.000521 0.000714 19 H -0.004216 0.002106 0.001042 0.000286 0.000464 -0.018663 20 H 0.002109 -0.004214 -0.018618 0.000460 0.000286 0.001041 21 H 0.000006 0.000006 -0.000074 0.000065 0.000065 -0.000074 22 O 0.000474 0.000579 -0.010796 -0.004495 0.000322 -0.000389 23 O 0.000581 0.000474 -0.000388 0.000319 -0.004490 -0.010805 7 8 9 10 11 12 1 C 0.367135 -0.051755 0.007378 0.001687 -0.005871 -0.042416 2 C -0.051743 0.367128 -0.042415 -0.005862 0.001690 0.007380 3 C 0.006076 -0.052126 0.361917 -0.039442 0.002381 0.000137 4 C -0.000155 0.005698 -0.051200 0.375832 -0.034059 0.005215 5 C 0.005697 -0.000156 0.005215 -0.034067 0.375823 -0.051195 6 C -0.052128 0.006077 0.000137 0.002387 -0.039438 0.361913 7 H 0.624210 -0.007408 -0.000145 -0.000001 -0.000050 -0.007993 8 H -0.007408 0.624223 -0.007994 -0.000050 -0.000001 -0.000145 9 H -0.000145 -0.007994 0.613629 -0.000656 -0.000112 -0.000004 10 H -0.000001 -0.000050 -0.000656 0.602113 -0.012450 -0.000112 11 H -0.000050 -0.000001 -0.000112 -0.012450 0.602100 -0.000656 12 H -0.007993 -0.000145 -0.000004 -0.000112 -0.000656 0.613631 13 H -0.000199 0.000017 -0.000156 0.004405 -0.042567 -0.000667 14 H 0.000017 -0.000199 -0.000666 -0.042578 0.004406 -0.000156 15 C 0.000000 0.000000 -0.000038 -0.000014 -0.000014 -0.000038 16 C 0.000631 -0.000074 0.001098 0.000341 0.002066 -0.008915 17 C -0.000075 0.000632 -0.008899 0.002063 0.000341 0.001102 18 H 0.000000 0.000000 0.000009 0.000088 0.000088 0.000009 19 H 0.000298 0.000020 -0.000034 0.000003 -0.000059 -0.000382 20 H 0.000020 0.000297 -0.000378 -0.000059 0.000003 -0.000034 21 H 0.000000 0.000000 0.000000 -0.000002 -0.000002 0.000000 22 O 0.000001 -0.000014 0.000523 0.000029 -0.000028 -0.000011 23 O -0.000014 0.000001 -0.000011 -0.000028 0.000029 0.000524 13 14 15 16 17 18 1 C 0.003496 0.001074 -0.000126 -0.016949 -0.022851 -0.000062 2 C 0.001073 0.003492 -0.000126 -0.022826 -0.016855 -0.000061 3 C 0.001390 -0.033806 0.000261 -0.006321 0.109643 0.000712 4 C -0.027676 0.352745 -0.000445 -0.014410 -0.004104 0.000523 5 C 0.352757 -0.027671 -0.000444 -0.004143 -0.014429 0.000521 6 C -0.033809 0.001386 0.000261 0.109756 -0.006328 0.000714 7 H -0.000199 0.000017 0.000000 0.000631 -0.000075 0.000000 8 H 0.000017 -0.000199 0.000000 -0.000074 0.000632 0.000000 9 H -0.000156 -0.000666 -0.000038 0.001098 -0.008899 0.000009 10 H 0.004405 -0.042578 -0.000014 0.000341 0.002063 0.000088 11 H -0.042567 0.004406 -0.000014 0.002066 0.000341 0.000088 12 H -0.000667 -0.000156 -0.000038 -0.008915 0.001102 0.000009 13 H 0.605933 -0.012410 -0.000289 -0.010492 0.000554 -0.001797 14 H -0.012410 0.605952 -0.000290 0.000554 -0.010510 -0.001800 15 C -0.000289 -0.000290 4.669086 -0.058174 -0.058167 0.360630 16 C -0.010492 0.000554 -0.058174 4.923767 0.490187 0.004882 17 C 0.000554 -0.010510 -0.058167 0.490187 4.923656 0.004887 18 H -0.001797 -0.001800 0.360630 0.004882 0.004887 0.665393 19 H 0.000522 -0.000050 0.005647 0.381024 -0.042179 -0.000394 20 H -0.000050 0.000522 0.005649 -0.042183 0.381021 -0.000393 21 H 0.000258 0.000259 0.366199 0.003982 0.003979 -0.072749 22 O 0.000123 0.013078 0.255611 -0.039162 0.230657 -0.050902 23 O 0.013064 0.000123 0.255658 0.230601 -0.039160 -0.050903 19 20 21 22 23 1 C -0.004216 0.002109 0.000006 0.000474 0.000581 2 C 0.002106 -0.004214 0.000006 0.000579 0.000474 3 C 0.001042 -0.018618 -0.000074 -0.010796 -0.000388 4 C 0.000286 0.000460 0.000065 -0.004495 0.000319 5 C 0.000464 0.000286 0.000065 0.000322 -0.004490 6 C -0.018663 0.001041 -0.000074 -0.000389 -0.010805 7 H 0.000298 0.000020 0.000000 0.000001 -0.000014 8 H 0.000020 0.000297 0.000000 -0.000014 0.000001 9 H -0.000034 -0.000378 0.000000 0.000523 -0.000011 10 H 0.000003 -0.000059 -0.000002 0.000029 -0.000028 11 H -0.000059 0.000003 -0.000002 -0.000028 0.000029 12 H -0.000382 -0.000034 0.000000 -0.000011 0.000524 13 H 0.000522 -0.000050 0.000258 0.000123 0.013064 14 H -0.000050 0.000522 0.000259 0.013078 0.000123 15 C 0.005647 0.005649 0.366199 0.255611 0.255658 16 C 0.381024 -0.042183 0.003982 -0.039162 0.230601 17 C -0.042179 0.381021 0.003979 0.230657 -0.039160 18 H -0.000394 -0.000393 -0.072749 -0.050902 -0.050903 19 H 0.540759 -0.000192 0.000082 0.002500 -0.036736 20 H -0.000192 0.540687 0.000081 -0.036731 0.002501 21 H 0.000082 0.000081 0.618344 -0.035477 -0.035481 22 O 0.002500 -0.036731 -0.035477 8.190550 -0.042474 23 O -0.036736 0.002501 -0.035481 -0.042474 8.190643 Mulliken charges: 1 1 C -0.110665 2 C -0.110658 3 C -0.149471 4 C -0.285528 5 C -0.285480 6 C -0.149484 7 H 0.115824 8 H 0.115828 9 H 0.122801 10 H 0.146374 11 H 0.146379 12 H 0.122812 13 H 0.146519 14 H 0.146529 15 C 0.199163 16 C 0.074760 17 C 0.074834 18 H 0.140605 19 H 0.168152 20 H 0.168173 21 H 0.150532 22 O -0.473969 23 O -0.474029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005159 2 C 0.005170 3 C -0.026670 4 C 0.007375 5 C 0.007417 6 C -0.026672 15 C 0.490299 16 C 0.242912 17 C 0.243006 22 O -0.473969 23 O -0.474029 APT charges: 1 1 C -0.099431 2 C -0.098952 3 C 0.123364 4 C 0.068949 5 C 0.068953 6 C 0.123677 7 H 0.001923 8 H 0.001901 9 H -0.027100 10 H -0.041906 11 H -0.041896 12 H -0.027093 13 H -0.021304 14 H -0.021297 15 C 0.788446 16 C 0.345632 17 C 0.345926 18 H -0.070682 19 H 0.008095 20 H 0.008152 21 H -0.078396 22 O -0.678622 23 O -0.678338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097509 2 C -0.097051 3 C 0.096264 4 C 0.005746 5 C 0.005753 6 C 0.096584 15 C 0.639368 16 C 0.353727 17 C 0.354077 22 O -0.678622 23 O -0.678338 Electronic spatial extent (au): = 1462.9386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2919 Y= 0.0004 Z= -0.2504 Tot= 0.3846 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.0586 YY= -66.2586 ZZ= -61.0978 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5869 YY= -1.7870 ZZ= 3.3739 XY= -0.0012 XZ= -2.5913 YZ= 0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.3444 YYY= -0.0039 ZZZ= -4.5867 XYY= 4.5873 XXY= 0.0061 XXZ= 2.3254 XZZ= -4.2953 YZZ= 0.0022 YYZ= -4.6288 XYZ= -0.0044 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1027.4027 YYYY= -454.0308 ZZZZ= -400.8071 XXXY= -0.0146 XXXZ= -25.2339 YYYX= 0.0009 YYYZ= 0.0013 ZZZX= 1.4104 ZZZY= -0.0090 XXYY= -270.3244 XXZZ= -230.4657 YYZZ= -137.0199 XXYZ= 0.0090 YYXZ= -2.4750 ZZXY= 0.0024 N-N= 6.505225637367D+02 E-N=-2.466013699311D+03 KE= 4.958562936278D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -19.176852 29.026249 2 O -19.176815 29.026260 3 O -10.292310 15.888382 4 O -10.238599 15.880971 5 O -10.238017 15.892085 6 O -10.186437 15.889416 7 O -10.186410 15.885101 8 O -10.180363 15.882763 9 O -10.180186 15.889177 10 O -10.169362 15.876090 11 O -10.168859 15.885788 12 O -1.107126 2.296509 13 O -1.013173 2.785701 14 O -0.829084 1.400510 15 O -0.765898 1.721634 16 O -0.733689 1.473760 17 O -0.728675 1.513921 18 O -0.643769 1.895178 19 O -0.614510 1.756408 20 O -0.603977 1.457276 21 O -0.584675 1.408520 22 O -0.532357 1.336070 23 O -0.511507 1.178772 24 O -0.494175 0.996072 25 O -0.470196 1.352483 26 O -0.446704 1.573935 27 O -0.443555 1.142215 28 O -0.441062 1.574493 29 O -0.405576 1.357473 30 O -0.397902 1.212948 31 O -0.389630 1.719087 32 O -0.384144 1.292309 33 O -0.373262 1.574602 34 O -0.355250 2.367397 35 O -0.348812 1.413685 36 O -0.328576 1.796832 37 O -0.319424 1.469870 38 O -0.317078 1.391341 39 O -0.286252 1.368570 40 O -0.198000 1.279614 41 O -0.185601 1.798680 42 V -0.006977 1.479623 43 V 0.010181 1.673664 44 V 0.083769 0.939868 45 V 0.112318 0.984330 46 V 0.119120 1.771720 47 V 0.122466 1.841608 48 V 0.123158 1.000170 49 V 0.135169 1.073539 50 V 0.144246 1.535749 51 V 0.145263 1.041256 52 V 0.163925 1.653014 53 V 0.171448 1.388953 54 V 0.177644 1.367545 55 V 0.192704 1.270969 56 V 0.197720 2.353030 57 V 0.203004 1.219677 58 V 0.228813 1.314965 59 V 0.236115 1.143404 60 V 0.242695 1.411904 61 V 0.249130 1.439855 62 V 0.304401 1.683434 63 V 0.313614 1.479600 64 V 0.326622 1.752505 65 V 0.370111 2.525423 66 V 0.432155 1.929602 67 V 0.473978 1.814192 68 V 0.477944 1.842596 69 V 0.491399 1.615896 70 V 0.508272 2.036054 71 V 0.523157 2.095912 72 V 0.546506 2.522678 73 V 0.547872 1.755733 74 V 0.548669 2.108030 75 V 0.568897 2.371408 76 V 0.579354 2.171802 77 V 0.607446 2.323648 78 V 0.613359 1.951017 79 V 0.618222 1.942370 80 V 0.636317 2.359063 81 V 0.663101 2.521634 82 V 0.678638 2.532029 83 V 0.712839 2.399729 84 V 0.722948 2.418594 85 V 0.740950 2.512551 86 V 0.751916 2.579602 87 V 0.775339 2.173974 88 V 0.795757 2.393437 89 V 0.798762 2.614819 90 V 0.810661 2.533640 91 V 0.828479 2.500892 92 V 0.841992 2.285381 93 V 0.854436 2.766166 94 V 0.864519 2.706302 95 V 0.880619 2.597236 96 V 0.884471 2.489037 97 V 0.885197 2.711064 98 V 0.887091 2.868003 99 V 0.898057 2.577374 100 V 0.913801 2.700590 101 V 0.937175 2.656078 102 V 0.940278 2.589278 103 V 0.951221 2.714833 104 V 1.007968 2.256236 105 V 1.014398 2.335444 106 V 1.022973 2.836241 107 V 1.027191 2.465838 108 V 1.092045 3.076246 109 V 1.099176 2.655353 110 V 1.114143 2.822306 111 V 1.149190 2.615968 112 V 1.151808 2.999925 113 V 1.189377 2.470829 114 V 1.204061 2.547916 115 V 1.251298 2.394833 116 V 1.264444 2.522737 117 V 1.367271 2.620186 118 V 1.370430 2.851944 119 V 1.398344 2.557563 120 V 1.427159 2.655804 121 V 1.432168 2.569783 122 V 1.438605 2.643330 123 V 1.475733 2.604470 124 V 1.492054 2.727512 125 V 1.526436 2.731790 126 V 1.585304 2.729158 127 V 1.639971 2.848225 128 V 1.661073 2.867750 129 V 1.720400 2.847931 130 V 1.723417 2.955678 131 V 1.758449 2.889988 132 V 1.770896 3.084121 133 V 1.794202 3.089679 134 V 1.859997 3.080301 135 V 1.877739 3.223170 136 V 1.885291 3.368954 137 V 1.908433 3.243741 138 V 1.935588 3.247648 139 V 1.958243 3.420395 140 V 1.976491 3.549542 141 V 1.978280 3.713111 142 V 1.981006 3.536761 143 V 2.000548 3.502656 144 V 2.019345 3.666118 145 V 2.041527 3.521305 146 V 2.088855 3.490862 147 V 2.120258 3.689687 148 V 2.140780 3.517663 149 V 2.160266 3.640910 150 V 2.230028 3.505795 151 V 2.254890 3.549557 152 V 2.262094 3.557705 153 V 2.279786 3.600078 154 V 2.291938 3.680180 155 V 2.309522 3.817476 156 V 2.318515 3.601869 157 V 2.371180 3.779065 158 V 2.401492 3.844876 159 V 2.434364 3.875187 160 V 2.448046 3.771087 161 V 2.451423 3.854443 162 V 2.484060 3.927443 163 V 2.522275 3.909372 164 V 2.545401 4.007235 165 V 2.598869 4.362495 166 V 2.627361 4.427675 167 V 2.645162 4.262089 168 V 2.675716 4.223319 169 V 2.692961 4.304429 170 V 2.694419 4.369122 171 V 2.736160 4.291609 172 V 2.765836 4.302925 173 V 2.803846 4.577467 174 V 2.866822 4.485873 175 V 2.879868 4.651796 176 V 2.944552 4.768070 177 V 3.105788 4.916536 178 V 3.131140 4.838646 179 V 4.006181 10.862390 180 V 4.105672 10.794414 181 V 4.127679 10.147678 182 V 4.252013 10.394794 183 V 4.268109 10.249947 184 V 4.362041 10.479329 185 V 4.370214 10.258817 186 V 4.448549 10.340450 187 V 4.489378 10.367801 188 V 4.649641 10.705345 189 V 4.874501 11.552497 Total kinetic energy from orbitals= 4.958562936278D+02 Exact polarizability: 121.195 -0.005 96.577 -6.400 0.002 86.091 Approx polarizability: 204.024 -0.025 180.116 -8.212 -0.006 127.239 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 --- -528.9539 -6.1592 -0.0007 0.0002 0.0009 2.3593 Low frequencies --- 12.7527 98.5125 123.2340 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 22.5936739 5.1140031 9.0120978 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 -- -528.9538 98.5069 123.2296 Red. masses -- 6.9477 4.2688 2.4714 Frc consts -- 1.1453 0.0244 0.0221 IR Inten -- 0.4146 0.0098 10.0870 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.08 -0.09 0.02 -0.02 0.00 0.02 2 6 0.01 0.06 0.03 0.08 -0.09 -0.02 -0.02 0.00 0.02 3 6 0.33 0.08 0.14 0.19 0.06 -0.01 -0.01 0.00 0.03 4 6 0.00 0.00 -0.02 0.07 0.15 -0.02 0.03 0.00 0.04 5 6 0.00 0.00 -0.02 -0.07 0.15 0.02 0.03 0.00 0.04 6 6 0.33 -0.08 0.14 -0.19 0.06 0.01 -0.01 0.00 0.03 7 1 -0.16 0.01 -0.14 -0.14 -0.17 0.03 -0.03 0.00 0.01 8 1 -0.16 -0.01 -0.14 0.14 -0.17 -0.03 -0.03 0.00 0.01 9 1 0.16 0.06 0.05 0.31 0.06 -0.07 -0.02 0.00 0.03 10 1 -0.11 -0.02 0.10 0.07 0.10 0.02 0.06 -0.01 0.02 11 1 -0.11 0.02 0.11 -0.07 0.10 -0.02 0.05 0.01 0.02 12 1 0.16 -0.06 0.05 -0.31 0.06 0.07 -0.02 0.00 0.03 13 1 -0.03 -0.01 -0.14 -0.09 0.24 0.08 0.04 -0.01 0.08 14 1 -0.03 0.01 -0.14 0.09 0.24 -0.08 0.04 0.01 0.08 15 6 -0.04 0.00 0.01 0.00 -0.18 0.00 0.18 0.00 0.15 16 6 -0.28 0.10 -0.20 0.05 0.06 -0.06 0.00 0.00 -0.02 17 6 -0.28 -0.10 -0.20 -0.05 0.06 0.06 0.00 0.00 -0.02 18 1 -0.04 0.00 0.01 0.00 -0.30 0.00 0.67 0.00 0.06 19 1 0.23 -0.15 0.19 0.07 0.18 -0.15 0.04 0.00 -0.01 20 1 0.23 0.15 0.19 -0.07 0.18 0.15 0.04 0.00 -0.01 21 1 -0.04 0.00 0.01 0.00 -0.18 0.00 0.11 0.00 0.63 22 8 -0.03 0.02 0.03 -0.03 -0.08 0.15 -0.09 -0.01 -0.13 23 8 -0.03 -0.02 0.03 0.03 -0.08 -0.15 -0.09 0.01 -0.13 4 5 6 A A A Frequencies -- 135.1211 172.9555 199.8733 Red. masses -- 4.5112 4.0383 1.8502 Frc consts -- 0.0485 0.0712 0.0435 IR Inten -- 0.0264 0.4464 0.0461 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.08 -0.05 0.00 -0.06 0.02 0.03 0.02 2 6 0.08 0.02 0.08 -0.05 0.00 -0.06 -0.02 0.03 -0.02 3 6 0.21 0.07 0.16 0.04 0.00 0.06 0.00 0.02 0.01 4 6 -0.03 -0.01 0.05 0.21 0.00 0.11 0.16 -0.01 0.05 5 6 0.03 -0.01 -0.05 0.21 0.00 0.11 -0.16 -0.01 -0.05 6 6 -0.21 0.07 -0.16 0.04 0.00 0.06 0.00 0.02 -0.01 7 1 -0.16 0.05 -0.15 -0.15 0.00 -0.13 0.06 0.02 0.06 8 1 0.16 0.05 0.15 -0.15 0.00 -0.13 -0.06 0.02 -0.06 9 1 0.28 0.08 0.22 0.04 0.00 0.07 -0.03 0.01 0.02 10 1 -0.20 -0.04 0.23 0.30 0.01 0.02 0.42 -0.21 -0.10 11 1 0.20 -0.04 -0.23 0.30 -0.01 0.02 -0.42 -0.21 0.10 12 1 -0.28 0.08 -0.22 0.04 0.00 0.07 0.03 0.01 -0.02 13 1 0.10 -0.05 0.13 0.24 0.02 0.23 -0.31 0.16 -0.31 14 1 -0.10 -0.05 -0.13 0.24 -0.02 0.23 0.31 0.16 0.31 15 6 0.00 0.02 0.00 -0.19 0.00 -0.15 0.00 0.00 0.00 16 6 0.06 -0.07 0.09 0.02 0.00 0.09 0.01 -0.02 0.00 17 6 -0.06 -0.07 -0.09 0.02 0.00 0.09 -0.01 -0.02 0.00 18 1 0.00 0.21 0.00 -0.30 0.00 -0.13 0.00 0.05 0.00 19 1 -0.09 -0.09 0.06 0.09 0.01 0.10 0.00 -0.03 0.01 20 1 0.09 -0.09 -0.06 0.09 -0.01 0.10 0.00 -0.03 -0.01 21 1 0.00 -0.06 0.00 -0.17 0.00 -0.27 0.00 -0.05 0.00 22 8 -0.08 -0.02 -0.18 -0.12 0.00 -0.09 -0.04 -0.01 -0.05 23 8 0.08 -0.02 0.18 -0.12 0.00 -0.09 0.04 -0.01 0.05 7 8 9 A A A Frequencies -- 244.3111 278.3895 369.6453 Red. masses -- 6.9596 4.5422 3.0235 Frc consts -- 0.2447 0.2074 0.2434 IR Inten -- 0.3916 0.2556 0.6289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.12 -0.03 0.25 0.00 0.08 0.04 0.00 0.12 2 6 0.02 0.12 0.03 0.25 0.00 0.08 0.04 0.00 0.12 3 6 0.06 0.10 0.08 0.05 -0.01 -0.10 -0.12 -0.01 -0.04 4 6 0.04 0.08 0.05 0.00 0.00 -0.11 0.13 0.00 0.04 5 6 -0.04 0.08 -0.05 0.00 0.00 -0.11 0.13 0.00 0.04 6 6 -0.06 0.10 -0.08 0.05 0.01 -0.10 -0.12 0.01 -0.04 7 1 -0.02 0.14 -0.05 0.46 0.00 0.23 0.15 0.02 0.18 8 1 0.02 0.14 0.05 0.46 0.00 0.23 0.15 -0.02 0.18 9 1 0.00 0.09 0.06 0.08 -0.01 -0.12 -0.20 -0.03 -0.08 10 1 0.05 0.01 0.07 -0.02 -0.01 -0.09 0.32 0.00 -0.15 11 1 -0.05 0.01 -0.07 -0.02 0.01 -0.09 0.32 0.00 -0.15 12 1 0.00 0.09 -0.06 0.08 0.01 -0.12 -0.20 0.03 -0.08 13 1 -0.05 0.10 -0.06 -0.01 0.00 -0.14 0.19 0.01 0.28 14 1 0.05 0.10 0.06 -0.01 0.00 -0.14 0.19 -0.01 0.28 15 6 0.00 0.05 0.00 -0.13 0.00 0.05 0.00 0.00 -0.01 16 6 -0.12 -0.25 0.00 -0.05 -0.01 0.12 -0.12 0.00 -0.16 17 6 0.12 -0.25 0.00 -0.05 0.01 0.12 -0.12 0.00 -0.16 18 1 0.00 -0.08 0.00 -0.04 0.00 0.04 -0.05 0.00 0.00 19 1 -0.22 -0.31 0.01 -0.08 0.03 0.07 -0.18 -0.01 -0.17 20 1 0.22 -0.31 -0.01 -0.08 -0.03 0.07 -0.18 0.01 -0.17 21 1 0.00 0.35 0.00 -0.14 0.00 0.13 0.01 0.00 -0.07 22 8 0.31 -0.06 0.10 -0.17 -0.01 -0.01 0.03 0.01 0.03 23 8 -0.31 -0.06 -0.10 -0.17 0.01 -0.01 0.03 -0.01 0.03 10 11 12 A A A Frequencies -- 507.8313 539.4903 592.9264 Red. masses -- 4.7182 4.0273 3.8956 Frc consts -- 0.7169 0.6906 0.8069 IR Inten -- 6.5673 0.8417 0.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.04 0.20 0.21 -0.14 0.00 -0.03 -0.06 -0.17 2 6 -0.14 0.04 -0.20 -0.21 -0.14 0.00 0.04 -0.07 0.16 3 6 0.11 0.05 0.02 -0.02 -0.03 0.14 -0.10 -0.04 0.01 4 6 0.02 -0.11 -0.05 -0.03 0.15 0.16 -0.01 0.06 0.05 5 6 -0.02 -0.11 0.05 0.03 0.15 -0.16 0.01 0.07 -0.04 6 6 -0.11 0.05 -0.02 0.02 -0.03 -0.14 0.11 -0.03 -0.01 7 1 0.31 -0.03 0.37 0.45 -0.05 0.11 -0.18 0.04 -0.33 8 1 -0.31 -0.03 -0.37 -0.45 -0.05 -0.11 0.18 0.04 0.33 9 1 -0.03 0.03 0.06 0.01 -0.05 -0.10 0.05 -0.02 -0.02 10 1 -0.10 -0.10 0.06 -0.09 0.09 0.25 0.17 0.03 -0.11 11 1 0.10 -0.10 -0.06 0.09 0.09 -0.25 -0.17 0.03 0.12 12 1 0.03 0.03 -0.06 -0.01 -0.05 0.10 -0.05 -0.02 0.02 13 1 0.02 -0.10 0.17 0.08 0.09 -0.12 -0.05 0.08 -0.25 14 1 -0.02 -0.10 -0.17 -0.08 0.09 0.12 0.05 0.08 0.25 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 6 0.20 0.00 0.17 0.00 0.00 -0.03 0.19 0.00 0.18 17 6 -0.20 0.00 -0.17 0.00 0.00 0.03 -0.19 0.00 -0.18 18 1 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 19 1 0.13 0.03 0.12 -0.10 0.05 -0.11 0.23 -0.04 0.23 20 1 -0.13 0.03 -0.12 0.10 0.05 0.11 -0.24 -0.04 -0.23 21 1 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 22 8 0.06 0.03 0.06 -0.01 0.01 -0.01 0.05 0.03 0.06 23 8 -0.06 0.03 -0.06 0.01 0.01 0.01 -0.05 0.03 -0.06 13 14 15 A A A Frequencies -- 595.6489 707.4178 745.6972 Red. masses -- 5.4316 1.2354 5.6449 Frc consts -- 1.1354 0.3643 1.8494 IR Inten -- 0.8930 31.6184 1.8736 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.03 0.16 -0.04 0.02 -0.04 -0.03 0.01 -0.04 2 6 -0.14 0.03 0.17 -0.04 -0.02 -0.04 -0.03 -0.01 -0.04 3 6 -0.02 0.31 -0.02 0.01 0.05 0.01 -0.01 -0.01 -0.01 4 6 0.05 0.05 -0.20 0.00 0.00 0.02 -0.02 -0.01 0.00 5 6 0.05 -0.05 -0.20 0.00 0.00 0.02 -0.02 0.01 0.00 6 6 -0.01 -0.31 -0.02 0.01 -0.05 0.01 -0.01 0.01 -0.01 7 1 -0.03 0.21 0.07 0.31 -0.03 0.24 0.27 -0.07 0.22 8 1 -0.03 -0.21 0.08 0.31 0.03 0.24 0.27 0.07 0.22 9 1 -0.04 0.30 -0.09 0.39 0.11 0.24 0.20 0.02 0.13 10 1 0.14 -0.11 -0.20 -0.01 0.01 0.02 0.05 -0.04 -0.05 11 1 0.14 0.11 -0.19 -0.01 -0.01 0.02 0.05 0.04 -0.05 12 1 -0.04 -0.30 -0.09 0.39 -0.11 0.24 0.20 -0.02 0.13 13 1 0.09 0.04 0.03 0.00 0.02 0.02 0.03 -0.04 0.07 14 1 0.09 -0.04 0.04 0.00 -0.02 0.02 0.03 0.04 0.07 15 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.13 0.00 -0.13 16 6 0.06 0.02 0.08 0.01 -0.02 -0.03 -0.09 -0.02 0.09 17 6 0.05 -0.02 0.07 0.01 0.02 -0.03 -0.09 0.02 0.09 18 1 0.02 0.00 -0.01 -0.03 0.00 0.02 0.26 0.00 -0.18 19 1 0.21 0.00 0.15 -0.26 0.06 -0.19 0.14 0.22 -0.04 20 1 0.20 0.00 0.14 -0.26 -0.06 -0.19 0.14 -0.22 -0.04 21 1 0.01 0.00 -0.01 -0.02 0.00 0.01 0.15 0.00 -0.10 22 8 0.01 0.01 -0.01 -0.01 -0.04 0.00 0.00 0.36 0.00 23 8 0.01 0.00 -0.01 -0.01 0.04 0.00 0.00 -0.36 0.00 16 17 18 A A A Frequencies -- 782.9342 811.9935 834.9576 Red. masses -- 1.2026 1.8130 1.4819 Frc consts -- 0.4343 0.7043 0.6087 IR Inten -- 8.7149 0.0035 19.2612 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.03 -0.10 0.04 -0.03 -0.06 0.01 0.00 2 6 0.03 0.00 0.03 0.10 0.04 0.02 0.06 0.01 0.00 3 6 0.02 0.05 0.00 0.02 -0.06 0.01 0.02 -0.02 0.01 4 6 0.03 0.03 0.02 0.03 0.02 0.03 0.02 0.01 0.06 5 6 0.03 -0.03 0.02 -0.03 0.02 -0.03 -0.02 0.01 -0.06 6 6 0.02 -0.05 0.00 -0.02 -0.06 -0.01 -0.02 -0.02 -0.01 7 1 -0.22 0.09 -0.21 0.15 0.00 0.17 0.14 -0.05 0.18 8 1 -0.22 -0.09 -0.21 -0.15 0.00 -0.17 -0.14 -0.04 -0.18 9 1 -0.06 0.03 -0.08 -0.47 -0.14 -0.25 -0.17 -0.05 -0.10 10 1 -0.15 0.12 0.15 -0.06 0.03 0.11 -0.07 -0.02 0.15 11 1 -0.15 -0.12 0.15 0.06 0.03 -0.11 0.07 -0.01 -0.15 12 1 -0.06 -0.03 -0.08 0.47 -0.14 0.25 0.17 -0.05 0.10 13 1 -0.07 0.09 -0.16 0.00 0.04 0.10 0.03 -0.02 0.05 14 1 -0.07 -0.09 -0.16 0.00 0.04 -0.11 -0.03 -0.01 -0.05 15 6 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 -0.03 0.00 16 6 0.01 -0.02 0.00 0.08 -0.07 -0.02 -0.08 0.06 0.05 17 6 0.01 0.02 0.00 -0.08 -0.07 0.02 0.08 0.06 -0.05 18 1 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 -0.06 0.00 19 1 -0.36 0.21 -0.32 -0.18 0.05 -0.21 0.36 -0.21 0.42 20 1 -0.37 -0.21 -0.32 0.17 0.05 0.21 -0.36 -0.21 -0.42 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 -0.08 0.00 22 8 -0.01 0.03 0.00 -0.04 0.05 0.03 0.00 -0.01 0.01 23 8 -0.01 -0.03 0.00 0.04 0.05 -0.03 0.00 -0.01 -0.01 19 20 21 A A A Frequencies -- 840.1823 855.6420 875.7955 Red. masses -- 2.2423 1.4325 3.2583 Frc consts -- 0.9326 0.6179 1.4725 IR Inten -- 0.0202 0.2021 20.3066 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.02 -0.01 -0.04 -0.04 0.02 -0.03 2 6 0.05 0.01 -0.05 -0.01 0.01 -0.04 0.04 0.02 0.03 3 6 0.03 0.08 -0.05 -0.02 0.05 -0.05 0.00 -0.04 0.01 4 6 -0.11 0.14 0.10 0.04 0.06 0.08 0.02 0.01 -0.01 5 6 -0.11 -0.14 0.10 0.04 -0.06 0.08 -0.02 0.01 0.01 6 6 0.03 -0.08 -0.05 -0.02 -0.05 -0.05 0.00 -0.04 -0.01 7 1 0.03 0.02 -0.09 0.26 0.01 0.15 0.13 0.01 0.10 8 1 0.03 -0.02 -0.09 0.26 -0.01 0.14 -0.13 0.01 -0.10 9 1 0.01 0.07 -0.24 -0.14 0.03 -0.18 -0.21 -0.07 -0.09 10 1 0.21 -0.15 -0.06 -0.22 0.31 0.21 0.00 0.03 0.00 11 1 0.21 0.15 -0.06 -0.22 -0.31 0.21 0.00 0.03 0.00 12 1 0.01 -0.07 -0.24 -0.14 -0.03 -0.18 0.21 -0.07 0.09 13 1 0.08 -0.41 0.35 -0.13 0.17 -0.17 -0.01 0.04 0.05 14 1 0.08 0.41 0.35 -0.13 -0.17 -0.17 0.01 0.04 -0.05 15 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.12 0.00 16 6 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.17 0.08 17 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.17 -0.08 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 19 1 -0.04 0.04 -0.03 0.18 -0.12 0.16 -0.35 0.38 -0.20 20 1 -0.04 -0.04 -0.03 0.18 0.12 0.16 0.35 0.38 0.20 21 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.16 0.00 22 8 0.00 -0.01 0.00 0.00 0.00 0.00 0.13 -0.11 -0.11 23 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.13 -0.11 0.11 22 23 24 A A A Frequencies -- 924.8135 948.4799 961.8778 Red. masses -- 2.2220 3.1703 1.2947 Frc consts -- 1.1197 1.6804 0.7057 IR Inten -- 0.6381 48.5506 1.5880 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.04 -0.02 0.01 -0.04 0.03 0.03 0.05 2 6 -0.04 0.04 0.04 0.02 0.01 0.04 0.03 -0.02 0.04 3 6 0.01 -0.12 0.09 0.00 -0.03 0.02 -0.05 -0.01 -0.06 4 6 0.05 0.04 -0.14 0.01 0.01 -0.04 0.00 0.04 0.02 5 6 -0.05 0.04 0.14 -0.01 0.01 0.04 0.00 -0.04 0.02 6 6 -0.02 -0.12 -0.09 0.00 -0.03 -0.02 -0.05 0.01 -0.06 7 1 0.22 0.24 -0.07 0.22 0.04 0.11 -0.25 0.10 -0.20 8 1 -0.22 0.24 0.07 -0.22 0.04 -0.11 -0.24 -0.09 -0.19 9 1 0.05 -0.11 0.25 0.05 -0.02 0.08 0.50 0.07 0.15 10 1 0.05 0.20 -0.21 0.00 0.05 -0.05 -0.02 0.15 -0.02 11 1 -0.05 0.20 0.21 0.00 0.05 0.05 -0.01 -0.15 -0.02 12 1 -0.05 -0.11 -0.25 -0.06 -0.02 -0.08 0.50 -0.07 0.15 13 1 -0.09 0.24 0.28 -0.02 0.06 0.06 -0.03 0.02 -0.01 14 1 0.09 0.24 -0.28 0.02 0.06 -0.06 -0.03 -0.01 -0.01 15 6 0.00 -0.06 0.00 0.00 0.32 0.00 -0.01 0.00 0.01 16 6 -0.03 0.00 0.01 0.04 0.01 -0.03 0.00 -0.03 -0.03 17 6 0.03 0.00 -0.01 -0.04 0.01 0.03 0.00 0.03 -0.03 18 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.02 0.00 0.01 19 1 0.01 -0.11 0.11 0.39 0.20 -0.06 0.12 -0.20 0.15 20 1 -0.01 -0.10 -0.11 -0.39 0.20 0.06 0.12 0.20 0.15 21 1 0.00 -0.13 0.00 0.00 0.47 0.00 0.00 0.00 0.00 22 8 -0.01 0.04 0.01 -0.03 -0.16 0.03 -0.01 0.02 0.01 23 8 0.01 0.04 -0.01 0.03 -0.16 -0.03 -0.01 -0.02 0.01 25 26 27 A A A Frequencies -- 962.4824 1006.9271 1012.1110 Red. masses -- 1.7848 5.4115 1.7602 Frc consts -- 0.9742 3.2327 1.0624 IR Inten -- 12.8683 19.5931 7.3857 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.12 0.00 0.01 0.03 0.08 -0.06 -0.05 2 6 0.03 -0.04 0.12 0.00 0.00 0.03 -0.08 -0.06 0.05 3 6 -0.01 0.10 -0.02 -0.02 -0.03 -0.04 0.05 0.09 0.04 4 6 -0.02 -0.04 -0.06 0.01 0.02 0.01 0.02 -0.03 -0.08 5 6 0.02 -0.04 0.06 0.01 -0.02 0.01 -0.02 -0.03 0.08 6 6 0.01 0.10 0.02 -0.02 0.03 -0.04 -0.05 0.09 -0.04 7 1 0.51 -0.13 0.32 -0.09 0.01 -0.03 -0.15 0.03 -0.27 8 1 -0.52 -0.13 -0.33 -0.09 -0.01 -0.04 0.15 0.02 0.27 9 1 0.14 0.12 0.00 0.24 0.01 0.03 -0.48 0.00 -0.33 10 1 0.06 -0.07 -0.12 -0.04 0.12 0.00 0.01 -0.05 -0.06 11 1 -0.06 -0.08 0.12 -0.04 -0.12 0.00 -0.01 -0.05 0.06 12 1 -0.12 0.11 0.01 0.23 -0.01 0.02 0.49 0.00 0.33 13 1 -0.02 -0.06 -0.09 -0.02 0.04 0.00 -0.04 -0.01 0.05 14 1 0.02 -0.06 0.09 -0.02 -0.04 0.00 0.04 -0.01 -0.05 15 6 0.00 -0.03 0.00 0.27 0.00 -0.27 0.00 0.02 0.00 16 6 -0.01 -0.02 -0.01 -0.21 0.06 0.18 -0.02 0.02 -0.01 17 6 0.01 -0.01 0.01 -0.21 -0.06 0.18 0.02 0.02 0.01 18 1 0.00 -0.03 0.00 0.26 0.00 -0.27 0.00 0.00 0.00 19 1 -0.07 -0.05 -0.01 -0.15 0.24 0.08 0.08 -0.01 0.05 20 1 0.08 -0.04 0.01 -0.15 -0.24 0.08 -0.08 -0.01 -0.05 21 1 0.00 -0.06 0.00 0.27 0.00 -0.26 0.00 0.02 0.00 22 8 0.00 0.02 0.00 0.05 -0.16 -0.02 -0.01 -0.01 0.00 23 8 0.00 0.02 0.00 0.05 0.16 -0.02 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1022.2489 1053.6149 1071.0833 Red. masses -- 2.7676 1.9945 2.0416 Frc consts -- 1.7040 1.3045 1.3800 IR Inten -- 5.1593 5.9492 97.2717 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.11 -0.07 0.03 -0.02 -0.06 0.01 -0.03 0.00 2 6 0.11 0.11 -0.07 -0.03 -0.02 0.06 0.01 0.03 0.00 3 6 -0.05 0.14 -0.02 -0.07 0.04 -0.05 -0.03 0.00 -0.04 4 6 -0.03 -0.15 0.06 0.17 -0.01 0.01 -0.01 -0.01 0.02 5 6 -0.03 0.15 0.06 -0.17 -0.01 -0.01 -0.01 0.01 0.02 6 6 -0.05 -0.13 -0.02 0.07 0.04 0.05 -0.03 0.00 -0.04 7 1 -0.03 -0.07 -0.21 0.00 -0.01 -0.08 -0.05 -0.08 -0.01 8 1 -0.03 0.07 -0.21 0.00 -0.01 0.08 -0.05 0.08 -0.01 9 1 -0.15 0.17 0.33 0.13 0.07 0.06 0.14 0.03 0.08 10 1 -0.03 -0.17 0.06 -0.25 0.05 0.38 0.00 0.12 -0.05 11 1 -0.03 0.17 0.06 0.25 0.05 -0.38 0.00 -0.12 -0.05 12 1 -0.15 -0.17 0.33 -0.13 0.07 -0.06 0.14 -0.03 0.08 13 1 -0.05 0.32 0.23 0.02 -0.13 0.44 -0.03 0.10 0.06 14 1 -0.05 -0.32 0.23 -0.02 -0.13 -0.44 -0.03 -0.10 0.06 15 6 0.03 0.00 -0.03 0.00 -0.02 0.00 -0.12 0.00 0.13 16 6 -0.01 -0.02 0.00 0.03 -0.01 -0.03 -0.04 0.11 0.03 17 6 -0.01 0.02 0.00 -0.03 -0.01 0.03 -0.04 -0.11 0.03 18 1 0.01 0.00 -0.02 0.00 0.05 0.00 -0.09 0.00 0.11 19 1 0.01 -0.13 0.09 0.06 0.00 -0.03 0.29 0.50 -0.16 20 1 0.01 0.13 0.08 -0.06 0.00 0.03 0.29 -0.50 -0.16 21 1 0.03 0.00 -0.03 0.00 0.02 0.00 -0.12 0.00 0.11 22 8 -0.01 0.00 0.01 0.02 0.01 -0.01 0.08 0.00 -0.06 23 8 -0.01 0.00 0.01 -0.02 0.01 0.01 0.08 0.00 -0.06 31 32 33 A A A Frequencies -- 1095.2423 1111.4625 1158.0969 Red. masses -- 3.1510 1.7231 1.4830 Frc consts -- 2.2270 1.2541 1.1719 IR Inten -- 0.6335 0.6261 6.9877 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.04 0.10 0.03 0.00 0.00 0.00 2 6 -0.02 -0.01 0.01 -0.04 -0.10 0.03 0.00 0.00 0.00 3 6 -0.02 0.01 -0.02 0.04 0.00 -0.06 0.00 0.00 0.00 4 6 0.04 0.00 0.01 -0.02 -0.11 0.05 0.00 0.00 0.00 5 6 -0.04 0.00 -0.01 -0.02 0.11 0.05 0.00 0.00 0.00 6 6 0.02 0.01 0.02 0.04 0.00 -0.06 0.00 0.00 0.00 7 1 -0.01 -0.01 -0.02 0.13 0.47 -0.10 0.01 0.02 -0.01 8 1 0.01 -0.01 0.02 0.13 -0.47 -0.10 0.01 -0.02 -0.01 9 1 0.04 0.03 0.01 0.10 -0.03 -0.31 -0.02 0.00 0.02 10 1 -0.05 0.01 0.08 -0.03 -0.24 0.11 -0.01 -0.03 0.02 11 1 0.05 0.01 -0.08 -0.03 0.24 0.11 -0.01 0.03 0.02 12 1 -0.04 0.03 -0.01 0.10 0.03 -0.31 -0.02 0.00 0.02 13 1 0.01 -0.05 0.09 -0.01 0.16 0.12 0.01 -0.03 -0.02 14 1 -0.01 -0.05 -0.09 -0.01 -0.16 0.12 0.01 0.03 -0.02 15 6 0.00 0.12 0.00 -0.01 0.00 0.01 0.12 0.00 0.14 16 6 -0.13 0.00 0.21 -0.01 0.01 0.00 -0.02 -0.01 0.01 17 6 0.13 0.00 -0.21 -0.01 -0.01 0.00 -0.02 0.01 0.01 18 1 0.00 -0.19 0.00 -0.01 0.00 0.01 -0.61 0.00 0.29 19 1 -0.59 0.11 -0.04 0.03 0.03 0.00 -0.02 -0.01 0.01 20 1 0.58 0.12 0.04 0.03 -0.03 0.00 -0.02 0.01 0.01 21 1 0.00 -0.16 0.00 -0.01 0.00 0.01 0.27 0.00 -0.65 22 8 -0.10 -0.04 0.10 0.01 0.00 0.00 -0.02 0.01 -0.05 23 8 0.10 -0.04 -0.10 0.01 0.00 0.00 -0.02 -0.01 -0.05 34 35 36 A A A Frequencies -- 1184.5116 1184.7523 1206.1420 Red. masses -- 1.1415 1.1722 1.8395 Frc consts -- 0.9436 0.9694 1.5767 IR Inten -- 46.8217 0.3483 208.1196 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.00 0.01 0.00 2 6 0.01 -0.01 -0.01 0.02 -0.04 -0.02 0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 -0.04 0.04 0.05 0.01 -0.01 0.00 4 6 0.01 0.02 0.00 0.01 0.01 -0.01 -0.02 0.00 0.01 5 6 0.01 -0.02 0.00 0.00 0.01 0.01 -0.02 0.00 0.01 6 6 -0.03 0.00 0.01 0.04 0.04 -0.05 0.01 0.01 0.00 7 1 0.19 0.41 -0.17 -0.15 -0.32 0.13 0.10 0.23 -0.09 8 1 0.16 -0.35 -0.14 0.18 -0.39 -0.16 0.10 -0.23 -0.09 9 1 -0.16 0.01 0.33 -0.31 0.05 0.49 -0.10 0.00 0.18 10 1 -0.02 -0.03 0.05 0.00 0.10 -0.04 0.07 0.27 -0.20 11 1 -0.02 0.02 0.04 -0.01 0.10 0.05 0.07 -0.27 -0.20 12 1 -0.21 -0.02 0.40 0.28 0.05 -0.42 -0.10 0.00 0.18 13 1 0.06 -0.29 -0.19 -0.01 0.03 0.02 -0.02 0.01 0.02 14 1 0.06 0.28 -0.19 0.02 0.08 -0.06 -0.02 -0.01 0.02 15 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.09 0.00 -0.06 16 6 -0.03 -0.01 0.01 0.00 0.00 0.00 0.06 0.05 -0.05 17 6 -0.03 0.01 0.01 0.00 0.00 0.00 0.06 -0.05 -0.05 18 1 0.05 0.00 -0.01 0.00 0.02 0.00 -0.03 0.00 -0.03 19 1 0.00 -0.03 0.05 0.00 0.00 0.00 0.31 0.31 -0.18 20 1 0.00 0.03 0.05 0.00 0.01 0.01 0.31 -0.31 -0.18 21 1 -0.04 0.00 0.06 0.00 -0.02 0.00 0.09 0.00 -0.09 22 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 -0.02 0.08 23 8 0.03 0.00 -0.02 0.00 0.00 0.00 -0.10 0.02 0.08 37 38 39 A A A Frequencies -- 1207.9823 1236.3022 1298.8932 Red. masses -- 1.0527 1.1799 1.0918 Frc consts -- 0.9051 1.0626 1.0853 IR Inten -- 0.0160 22.1262 3.1931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.04 -0.01 0.02 0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.05 -0.01 0.02 5 6 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 -0.01 -0.02 6 6 0.00 0.00 0.00 0.04 0.01 0.02 -0.02 0.00 -0.01 7 1 0.00 0.01 0.00 0.05 0.14 -0.05 0.02 0.02 0.00 8 1 0.00 0.01 0.00 0.05 -0.14 -0.05 -0.02 0.02 0.00 9 1 0.01 0.00 -0.01 -0.10 -0.02 0.03 0.01 -0.01 -0.04 10 1 0.00 -0.01 0.00 0.10 0.41 -0.33 0.04 0.51 -0.21 11 1 0.00 -0.01 0.00 0.10 -0.41 -0.33 -0.04 0.51 0.21 12 1 -0.01 0.00 0.01 -0.10 0.02 0.03 -0.01 -0.01 0.04 13 1 0.00 0.01 0.00 -0.06 0.22 0.21 0.07 -0.40 -0.14 14 1 0.00 0.01 0.00 -0.06 -0.22 0.21 -0.07 -0.40 0.14 15 6 0.00 0.03 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 0.01 -0.01 17 6 0.00 0.00 0.01 -0.01 0.01 0.03 -0.01 0.01 0.01 18 1 0.00 0.70 0.00 -0.02 0.00 0.02 0.00 0.03 0.00 19 1 0.02 0.03 -0.02 -0.21 -0.15 0.07 -0.03 -0.05 0.02 20 1 -0.02 0.03 0.02 -0.21 0.15 0.07 0.03 -0.05 -0.02 21 1 0.00 -0.71 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 22 8 0.02 -0.01 0.02 0.03 0.01 -0.03 0.00 0.00 0.00 23 8 -0.02 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1307.2530 1318.6900 1371.3462 Red. masses -- 1.2654 1.9473 1.3132 Frc consts -- 1.2741 1.9951 1.4551 IR Inten -- 0.0001 6.0282 0.8600 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.05 -0.05 -0.02 -0.04 0.02 2 6 0.00 0.00 0.00 0.05 -0.05 -0.05 0.02 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.02 0.10 0.02 -0.01 -0.03 4 6 0.00 0.00 0.01 0.01 0.12 -0.08 0.02 0.08 -0.06 5 6 0.00 0.00 -0.01 0.01 -0.12 -0.08 -0.02 0.08 0.06 6 6 0.00 0.00 0.00 -0.05 0.02 0.10 -0.02 -0.01 0.03 7 1 0.01 0.01 0.00 0.09 0.14 -0.09 0.11 0.24 -0.09 8 1 -0.01 0.01 0.00 0.09 -0.14 -0.09 -0.11 0.24 0.09 9 1 0.00 0.00 0.00 0.02 -0.02 0.02 -0.17 -0.01 0.28 10 1 0.01 0.05 -0.03 -0.07 -0.23 0.17 -0.08 -0.24 0.19 11 1 -0.01 0.05 0.03 -0.07 0.23 0.17 0.08 -0.24 -0.18 12 1 0.00 0.00 0.00 0.02 0.02 0.02 0.17 -0.01 -0.28 13 1 0.01 -0.04 -0.01 -0.09 0.42 0.34 0.06 -0.36 -0.27 14 1 -0.01 -0.04 0.01 -0.09 -0.42 0.34 -0.06 -0.36 0.27 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 -0.01 0.00 0.00 0.00 17 6 0.06 -0.06 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.00 18 1 0.00 -0.28 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 1 0.38 0.46 -0.23 0.16 0.08 -0.04 0.00 0.00 0.00 20 1 -0.38 0.46 0.23 0.16 -0.08 -0.04 0.00 0.00 0.00 21 1 0.00 -0.25 0.00 -0.01 0.00 0.03 0.00 -0.03 0.00 22 8 0.01 0.03 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 23 8 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1403.4338 1453.8157 1464.4747 Red. masses -- 1.5893 2.5654 1.3329 Frc consts -- 1.8444 3.1947 1.6843 IR Inten -- 2.7757 81.0216 4.2188 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 -0.04 -0.06 0.03 0.00 0.00 0.00 2 6 -0.01 0.06 0.00 -0.03 0.06 0.03 0.00 0.00 0.00 3 6 -0.04 -0.04 0.09 0.02 -0.05 -0.08 0.00 0.00 0.00 4 6 0.03 0.05 -0.09 0.01 0.07 0.00 0.00 0.01 0.00 5 6 -0.03 0.05 0.09 0.01 -0.07 0.00 0.00 0.01 0.00 6 6 0.04 -0.04 -0.09 0.02 0.05 -0.08 0.00 0.00 0.00 7 1 -0.20 -0.39 0.16 0.05 0.07 0.00 0.00 -0.01 0.01 8 1 0.20 -0.39 -0.16 0.05 -0.07 0.00 0.00 -0.01 -0.01 9 1 0.21 -0.05 -0.30 -0.04 -0.03 0.27 0.01 0.00 0.00 10 1 -0.07 -0.16 0.11 -0.02 -0.24 0.17 0.02 -0.02 -0.01 11 1 0.07 -0.16 -0.11 -0.02 0.24 0.17 -0.02 -0.02 0.01 12 1 -0.21 -0.05 0.30 -0.04 0.03 0.27 -0.01 0.00 0.00 13 1 0.01 -0.24 -0.16 -0.07 0.20 0.11 0.02 -0.05 0.00 14 1 -0.01 -0.24 0.16 -0.07 -0.20 0.11 -0.02 -0.05 0.00 15 6 0.00 0.01 0.00 0.02 0.00 -0.02 0.00 -0.12 0.00 16 6 0.00 0.00 0.00 0.07 0.21 -0.01 -0.04 -0.03 0.03 17 6 0.00 0.00 0.00 0.07 -0.21 -0.01 0.04 -0.03 -0.03 18 1 0.00 -0.04 0.00 -0.02 0.00 -0.01 0.00 0.70 0.00 19 1 0.01 0.00 0.01 -0.39 -0.15 0.17 0.10 0.13 -0.05 20 1 -0.01 0.00 -0.01 -0.38 0.15 0.17 -0.10 0.14 0.05 21 1 0.00 -0.04 0.00 0.02 0.00 0.01 0.00 0.64 0.00 22 8 0.00 0.00 0.00 -0.02 0.03 0.00 -0.04 0.02 0.03 23 8 0.00 0.00 0.00 -0.02 -0.03 0.00 0.04 0.02 -0.03 46 47 48 A A A Frequencies -- 1482.7938 1521.1307 1540.2698 Red. masses -- 1.9117 1.1015 1.2958 Frc consts -- 2.4764 1.5017 1.8112 IR Inten -- 17.0693 1.3316 6.2179 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.11 -0.03 0.02 0.01 -0.02 0.02 0.06 -0.02 2 6 0.02 0.11 -0.03 -0.02 0.01 0.02 0.02 -0.06 -0.02 3 6 -0.09 0.00 0.12 0.01 -0.01 -0.01 -0.02 0.02 0.02 4 6 0.01 -0.03 -0.01 -0.01 0.04 0.04 0.01 -0.04 -0.05 5 6 0.01 0.03 -0.01 0.01 0.04 -0.04 0.01 0.04 -0.05 6 6 -0.09 0.00 0.12 -0.01 -0.01 0.01 -0.02 -0.02 0.02 7 1 0.20 0.23 -0.18 -0.02 -0.06 0.01 -0.03 -0.05 0.02 8 1 0.20 -0.23 -0.18 0.02 -0.06 -0.01 -0.03 0.05 0.02 9 1 0.30 0.00 -0.41 -0.02 -0.01 0.02 0.00 0.02 -0.03 10 1 0.06 0.05 -0.10 0.36 -0.25 -0.21 -0.35 0.26 0.18 11 1 0.06 -0.05 -0.10 -0.36 -0.25 0.21 -0.35 -0.26 0.18 12 1 0.30 0.00 -0.41 0.02 -0.01 -0.02 0.00 -0.02 -0.03 13 1 0.01 -0.09 -0.17 0.23 -0.26 0.37 0.23 -0.26 0.34 14 1 0.01 0.09 -0.17 -0.23 -0.26 -0.37 0.23 0.26 0.34 15 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 16 6 0.01 0.07 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 17 6 0.01 -0.07 0.00 0.00 0.00 0.00 0.01 -0.06 -0.01 18 1 -0.01 0.00 0.00 0.00 -0.02 0.00 0.09 0.00 -0.02 19 1 -0.11 -0.04 0.06 -0.01 -0.01 0.00 -0.06 -0.03 0.05 20 1 -0.11 0.04 0.06 0.01 -0.01 0.00 -0.06 0.03 0.05 21 1 0.00 0.00 0.01 0.00 -0.03 0.00 0.01 0.00 -0.08 22 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 49 50 51 A A A Frequencies -- 1559.5600 1583.0285 1601.6592 Red. masses -- 2.9900 1.0960 3.6470 Frc consts -- 4.2848 1.6183 5.5122 IR Inten -- 8.0919 7.1364 1.9658 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.22 -0.05 0.00 0.00 0.00 0.15 0.12 -0.16 2 6 0.07 -0.22 -0.05 0.00 0.00 0.00 -0.16 0.12 0.16 3 6 -0.05 0.08 0.06 0.00 0.00 0.00 0.14 -0.08 -0.17 4 6 -0.01 -0.01 0.03 0.00 0.01 0.00 -0.02 0.00 0.03 5 6 -0.01 0.01 0.03 0.00 -0.01 0.00 0.02 0.00 -0.03 6 6 -0.05 -0.08 0.06 0.00 0.00 0.00 -0.14 -0.08 0.17 7 1 -0.15 -0.21 0.10 0.00 0.00 0.00 -0.09 -0.44 0.04 8 1 -0.15 0.21 0.10 0.00 0.00 0.00 0.09 -0.45 -0.04 9 1 -0.06 0.09 0.02 0.00 0.00 0.00 -0.14 -0.10 0.25 10 1 0.28 -0.08 -0.22 0.04 -0.03 -0.03 -0.11 0.06 0.09 11 1 0.28 0.09 -0.22 0.04 0.03 -0.03 0.11 0.06 -0.09 12 1 -0.06 -0.09 0.02 0.00 0.00 0.00 0.14 -0.10 -0.25 13 1 -0.14 0.07 -0.37 -0.03 0.04 -0.03 -0.04 0.01 -0.23 14 1 -0.14 -0.07 -0.37 -0.03 -0.04 -0.03 0.04 0.01 0.23 15 6 0.01 0.00 -0.01 -0.06 0.00 0.06 0.00 0.00 0.00 16 6 0.00 0.13 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 -0.13 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 18 1 -0.03 0.00 0.00 0.70 0.00 -0.12 0.00 0.00 0.00 19 1 -0.09 -0.06 0.14 0.00 0.00 -0.01 0.02 0.00 0.01 20 1 -0.09 0.06 0.14 0.00 0.00 -0.01 -0.02 0.00 -0.01 21 1 0.00 0.00 0.04 0.09 0.00 -0.68 0.00 0.00 0.00 22 8 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 8 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 3017.3646 3020.9999 3036.2978 Red. masses -- 1.0737 1.0553 1.0696 Frc consts -- 5.7594 5.6743 5.8095 IR Inten -- 20.5680 106.8324 72.4643 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 0.03 0.02 0.04 0.00 0.00 0.00 -0.02 -0.02 -0.04 5 6 -0.03 0.02 -0.04 0.00 0.00 0.00 -0.02 0.02 -0.04 6 6 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 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 10 1 -0.46 -0.22 -0.47 -0.02 -0.01 -0.01 0.45 0.21 0.45 11 1 0.46 -0.22 0.47 -0.02 0.01 -0.02 0.45 -0.21 0.46 12 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 1 -0.12 -0.04 0.02 0.04 0.01 -0.01 -0.19 -0.07 0.04 14 1 0.12 -0.04 -0.02 0.04 -0.01 -0.01 -0.19 0.07 0.04 15 6 0.00 0.00 0.00 0.03 0.00 -0.06 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 0.19 0.00 0.82 0.01 0.00 0.05 19 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.52 0.00 -0.12 -0.01 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 -- 3061.2292 3069.1601 3087.4350 Red. masses -- 1.1153 1.0900 1.0936 Frc consts -- 6.1581 6.0496 6.1419 IR Inten -- 86.3246 7.6704 35.9465 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 0.06 -0.02 -0.01 -0.06 0.02 0.00 5 6 0.00 0.00 0.00 -0.06 -0.02 0.01 -0.06 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 10 1 0.00 0.00 0.00 -0.07 -0.04 -0.08 0.12 0.07 0.14 11 1 0.00 0.00 0.00 0.06 -0.04 0.08 0.12 -0.07 0.14 12 1 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 13 1 0.06 0.02 -0.02 0.62 0.24 -0.18 0.60 0.24 -0.18 14 1 0.06 -0.02 -0.02 -0.63 0.25 0.18 0.60 -0.24 -0.18 15 6 -0.08 0.00 -0.06 0.00 0.00 0.00 0.01 0.00 0.01 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 0.09 0.00 0.50 0.00 0.00 0.00 -0.02 0.00 -0.09 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.83 0.00 0.15 0.00 0.00 0.00 -0.05 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 58 59 60 A A A Frequencies -- 3153.4976 3159.2625 3171.8906 Red. masses -- 1.0839 1.0873 1.0922 Frc consts -- 6.3509 6.3937 6.4744 IR Inten -- 4.9097 5.8048 49.5666 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.03 0.01 -0.01 -0.02 0.02 -0.02 -0.03 2 6 0.02 0.02 -0.03 0.01 0.01 -0.02 -0.02 -0.02 0.03 3 6 0.01 -0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.04 0.00 0.01 0.05 0.00 -0.01 -0.04 0.00 7 1 0.25 -0.25 -0.35 -0.15 0.15 0.21 -0.25 0.25 0.36 8 1 -0.25 -0.25 0.35 -0.15 -0.15 0.21 0.25 0.25 -0.36 9 1 -0.05 0.50 -0.04 -0.07 0.63 -0.06 -0.05 0.49 -0.04 10 1 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 11 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 12 1 0.05 0.50 0.04 -0.07 -0.63 -0.06 0.05 0.49 0.04 13 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.01 0.00 -0.01 14 1 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 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 -- 3185.8104 3290.8759 3307.6192 Red. masses -- 1.0972 1.0899 1.1012 Frc consts -- 6.5611 6.9543 7.0984 IR Inten -- 30.7642 0.0869 1.5906 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.32 -0.32 0.45 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.03 -0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.30 0.02 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 -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 -0.05 0.02 -0.04 -0.05 17 6 0.00 0.00 0.00 -0.02 -0.04 0.04 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.00 0.00 0.00 -0.18 0.43 0.53 -0.17 0.43 0.52 20 1 0.00 0.00 0.00 0.18 0.43 -0.52 -0.18 -0.44 0.53 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 944.863791782.120941902.47738 X 0.99987 0.00000 -0.01598 Y 0.00000 1.00000 0.00010 Z 0.01598 -0.00010 0.99987 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09167 0.04860 0.04553 Rotational constants (GHZ): 1.91005 1.01269 0.94863 1 imaginary frequencies ignored. Zero-point vibrational energy 509181.3 (Joules/Mol) 121.69726 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 141.73 177.30 194.41 248.84 287.57 (Kelvin) 351.51 400.54 531.84 730.66 776.21 853.09 857.00 1017.82 1072.89 1126.47 1168.28 1201.32 1208.83 1231.08 1260.07 1330.60 1364.65 1383.93 1384.80 1448.74 1456.20 1470.79 1515.91 1541.05 1575.81 1599.14 1666.24 1704.25 1704.59 1735.37 1738.01 1778.76 1868.82 1880.84 1897.30 1973.06 2019.23 2091.71 2107.05 2133.41 2188.57 2216.10 2243.86 2277.62 2304.43 4341.31 4346.54 4368.55 4404.42 4415.83 4442.12 4537.17 4545.47 4563.64 4583.66 4734.83 4758.92 Zero-point correction= 0.193937 (Hartree/Particle) Thermal correction to Energy= 0.203258 Thermal correction to Enthalpy= 0.204202 Thermal correction to Gibbs Free Energy= 0.159501 Sum of electronic and zero-point Energies= -500.294732 Sum of electronic and thermal Energies= -500.285411 Sum of electronic and thermal Enthalpies= -500.284467 Sum of electronic and thermal Free Energies= -500.329168 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 127.546 36.600 94.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.550 Vibrational 125.769 30.639 23.564 Vibration 1 0.604 1.950 3.484 Vibration 2 0.610 1.930 3.049 Vibration 3 0.613 1.918 2.872 Vibration 4 0.626 1.876 2.403 Vibration 5 0.638 1.840 2.134 Vibration 6 0.660 1.772 1.771 Vibration 7 0.679 1.713 1.544 Vibration 8 0.742 1.535 1.081 Vibration 9 0.863 1.233 0.639 Vibration 10 0.895 1.163 0.566 Vibration 11 0.950 1.047 0.462 Vibration 12 0.953 1.041 0.457 Q Log10(Q) Ln(Q) Total Bot 0.431496D-73 -73.365023 -168.929209 Total V=0 0.691164D+16 15.839581 36.471983 Vib (Bot) 0.913562D-87 -87.039262 -200.415307 Vib (Bot) 1 0.208398D+01 0.318894 0.734281 Vib (Bot) 2 0.165709D+01 0.219346 0.505064 Vib (Bot) 3 0.150679D+01 0.178052 0.409980 Vib (Bot) 4 0.116406D+01 0.065975 0.151912 Vib (Bot) 5 0.997657D+00 -0.001019 -0.002346 Vib (Bot) 6 0.800998D+00 -0.096368 -0.221896 Vib (Bot) 7 0.691207D+00 -0.160392 -0.369316 Vib (Bot) 8 0.492643D+00 -0.307468 -0.707971 Vib (Bot) 9 0.321381D+00 -0.492980 -1.135128 Vib (Bot) 10 0.293817D+00 -0.531923 -1.224799 Vib (Bot) 11 0.253666D+00 -0.595738 -1.371738 Vib (Bot) 12 0.251805D+00 -0.598935 -1.379099 Vib (V=0) 0.146333D+03 2.165342 4.985885 Vib (V=0) 1 0.264312D+01 0.422118 0.971962 Vib (V=0) 2 0.223088D+01 0.348476 0.802397 Vib (V=0) 3 0.208758D+01 0.319643 0.736005 Vib (V=0) 4 0.176690D+01 0.247211 0.569225 Vib (V=0) 5 0.161594D+01 0.208425 0.479916 Vib (V=0) 6 0.144424D+01 0.159641 0.367587 Vib (V=0) 7 0.135309D+01 0.131328 0.302393 Vib (V=0) 8 0.120192D+01 0.079877 0.183923 Vib (V=0) 9 0.109438D+01 0.039168 0.090187 Vib (V=0) 10 0.107994D+01 0.033399 0.076904 Vib (V=0) 11 0.106067D+01 0.025579 0.058897 Vib (V=0) 12 0.105983D+01 0.025235 0.058105 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.640707D+06 5.806659 13.370327 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010561 0.000009742 -0.000000892 2 6 0.000014168 -0.000013406 -0.000006695 3 6 -0.000027517 -0.000005190 -0.000006010 4 6 0.000007226 0.000004807 0.000016837 5 6 0.000006552 -0.000006960 0.000007155 6 6 0.000002785 0.000012979 0.000002091 7 1 -0.000000620 0.000000440 -0.000001554 8 1 0.000000437 -0.000001298 -0.000000385 9 1 0.000006738 0.000001112 -0.000001395 10 1 -0.000003730 -0.000001682 0.000000699 11 1 -0.000003195 0.000001045 0.000001705 12 1 -0.000001654 0.000000407 -0.000006538 13 1 -0.000011595 -0.000005665 -0.000007896 14 1 -0.000007150 0.000004946 -0.000010706 15 6 0.000045003 -0.000001448 -0.000039721 16 6 -0.000019437 -0.000028705 0.000007340 17 6 0.000024870 0.000032164 0.000022091 18 1 0.000010475 0.000000044 -0.000003834 19 1 0.000002736 -0.000002109 0.000003101 20 1 -0.000008088 0.000001991 -0.000006328 21 1 0.000001113 -0.000001657 -0.000003412 22 8 -0.000018891 -0.000052881 0.000015508 23 8 -0.000009663 0.000051323 0.000018838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052881 RMS 0.000015433 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045294 RMS 0.000006285 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 --- -0.03191 0.00086 0.00111 0.00176 0.00429 Eigenvalues --- 0.00507 0.01274 0.01369 0.01441 0.01594 Eigenvalues --- 0.01687 0.01858 0.02067 0.02137 0.02234 Eigenvalues --- 0.02575 0.02661 0.03099 0.03272 0.03677 Eigenvalues --- 0.03991 0.04145 0.04595 0.04651 0.04940 Eigenvalues --- 0.05186 0.05246 0.05742 0.05913 0.06425 Eigenvalues --- 0.06813 0.07163 0.08898 0.09283 0.11252 Eigenvalues --- 0.11861 0.12444 0.12617 0.15483 0.16306 Eigenvalues --- 0.18373 0.18740 0.23371 0.24268 0.26914 Eigenvalues --- 0.27586 0.29673 0.30157 0.30783 0.32285 Eigenvalues --- 0.32446 0.32887 0.34620 0.35304 0.35333 Eigenvalues --- 0.35475 0.35566 0.36572 0.38193 0.38370 Eigenvalues --- 0.41328 0.41739 0.43945 Eigenvectors required to have negative eigenvalues: R16 R8 D89 D91 D95 1 0.56563 0.56514 0.16959 -0.16957 -0.14499 D98 D87 D85 R23 D5 1 0.14492 0.11839 -0.11837 -0.11437 0.11055 Angle between quadratic step and forces= 80.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030067 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66027 -0.00001 0.00000 0.00000 0.00000 2.66027 R2 2.62039 0.00000 0.00000 -0.00010 -0.00010 2.62030 R3 2.05658 0.00000 0.00000 0.00001 0.00001 2.05659 R4 2.62028 0.00001 0.00000 0.00002 0.00002 2.62029 R5 2.05659 0.00000 0.00000 0.00000 0.00000 2.05659 R6 2.86311 0.00000 0.00000 0.00006 0.00006 2.86316 R7 2.05804 0.00000 0.00000 0.00001 0.00001 2.05804 R8 4.37656 -0.00001 0.00000 -0.00064 -0.00064 4.37592 R9 2.94449 0.00000 0.00000 0.00005 0.00005 2.94454 R10 2.07661 0.00000 0.00000 -0.00002 -0.00002 2.07660 R11 2.07028 0.00000 0.00000 0.00001 0.00001 2.07028 R12 2.86319 0.00000 0.00000 -0.00003 -0.00003 2.86316 R13 2.07660 0.00000 0.00000 0.00000 0.00000 2.07660 R14 2.07026 0.00000 0.00000 0.00003 0.00003 2.07028 R15 2.05805 0.00000 0.00000 0.00000 0.00000 2.05804 R16 4.37472 -0.00001 0.00000 0.00115 0.00115 4.37587 R17 4.44364 -0.00001 0.00000 -0.00249 -0.00249 4.44115 R18 4.44356 0.00000 0.00000 -0.00241 -0.00241 4.44116 R19 2.07616 0.00000 0.00000 0.00002 0.00002 2.07618 R20 2.07492 0.00000 0.00000 -0.00001 -0.00001 2.07491 R21 2.69200 -0.00004 0.00000 -0.00020 -0.00020 2.69179 R22 2.69193 -0.00005 0.00000 -0.00014 -0.00014 2.69179 R23 2.62524 0.00000 0.00000 0.00001 0.00001 2.62525 R24 2.03577 0.00000 0.00000 -0.00003 -0.00003 2.03574 R25 2.63233 -0.00002 0.00000 -0.00013 -0.00013 2.63220 R26 2.03572 0.00000 0.00000 0.00002 0.00002 2.03574 R27 2.63213 -0.00001 0.00000 0.00007 0.00007 2.63220 A1 2.06733 0.00000 0.00000 0.00008 0.00008 2.06741 A2 2.09055 0.00000 0.00000 -0.00002 -0.00002 2.09053 A3 2.09942 0.00000 0.00000 -0.00004 -0.00004 2.09938 A4 2.06747 0.00000 0.00000 -0.00006 -0.00006 2.06741 A5 2.09053 0.00000 0.00000 0.00000 0.00000 2.09053 A6 2.09936 0.00000 0.00000 0.00002 0.00002 2.09938 A7 2.09878 0.00000 0.00000 0.00000 0.00000 2.09878 A8 2.08089 0.00000 0.00000 -0.00008 -0.00008 2.08081 A9 1.72718 0.00000 0.00000 0.00015 0.00015 1.72733 A10 2.01646 0.00000 0.00000 -0.00002 -0.00002 2.01644 A11 1.63569 0.00000 0.00000 0.00009 0.00009 1.63578 A12 1.73925 0.00000 0.00000 -0.00001 -0.00001 1.73924 A13 1.96751 0.00000 0.00000 0.00000 0.00000 1.96752 A14 1.87944 0.00000 0.00000 0.00003 0.00003 1.87947 A15 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A16 1.90727 0.00000 0.00000 0.00001 0.00001 1.90728 A17 1.94890 0.00000 0.00000 0.00003 0.00003 1.94893 A18 1.84423 0.00000 0.00000 0.00005 0.00005 1.84427 A19 1.96754 0.00000 0.00000 -0.00002 -0.00002 1.96752 A20 1.90728 0.00000 0.00000 0.00000 0.00000 1.90728 A21 1.94889 0.00000 0.00000 0.00004 0.00004 1.94893 A22 1.87937 0.00000 0.00000 0.00010 0.00010 1.87947 A23 1.91111 -0.00001 0.00000 -0.00011 -0.00011 1.91100 A24 1.84427 0.00000 0.00000 0.00000 0.00000 1.84427 A25 2.09858 0.00000 0.00000 0.00019 0.00019 2.09877 A26 2.08082 0.00000 0.00000 -0.00001 -0.00001 2.08081 A27 1.72755 0.00000 0.00000 -0.00021 -0.00021 1.72734 A28 2.01637 0.00000 0.00000 0.00007 0.00007 2.01644 A29 1.63610 0.00000 0.00000 -0.00031 -0.00031 1.63579 A30 1.73927 0.00000 0.00000 -0.00003 -0.00003 1.73923 A31 2.15579 -0.00001 0.00000 -0.00011 -0.00011 2.15568 A32 2.15591 -0.00001 0.00000 -0.00023 -0.00023 2.15568 A33 1.92090 0.00000 0.00000 0.00002 0.00002 1.92092 A34 1.91787 0.00000 0.00000 0.00002 0.00002 1.91789 A35 1.91793 0.00000 0.00000 -0.00004 -0.00004 1.91789 A36 1.91612 0.00000 0.00000 0.00003 0.00003 1.91615 A37 1.91617 0.00000 0.00000 -0.00002 -0.00002 1.91615 A38 1.87431 0.00001 0.00000 0.00000 0.00000 1.87432 A39 1.86452 0.00000 0.00000 -0.00022 -0.00022 1.86430 A40 1.54447 0.00000 0.00000 -0.00033 -0.00033 1.54414 A41 1.86560 0.00001 0.00000 -0.00003 -0.00003 1.86557 A42 2.21829 0.00000 0.00000 0.00024 0.00024 2.21853 A43 1.90223 -0.00001 0.00000 0.00005 0.00005 1.90228 A44 1.99443 0.00000 0.00000 0.00009 0.00009 1.99452 A45 1.86411 0.00000 0.00000 0.00018 0.00018 1.86429 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889,0.00005288,-0.00001551,0.00000966,-0.00005132,-0.00001884|||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 13 minutes 18.0 seconds. File lengths (MBytes): RWF= 102 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 16:24:26 2017.